1289 lines
54 KiB
Plaintext
1289 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1196267/molpro.LUmdI660nD/
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Global scratch directory : /state/partition2/1196267/molpro.LUmdI660nD/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196267/molpro.LUmdI660nD/
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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(6,6)/aug-cc-pVTZ 1A1 and triplet A1 calculation
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memory,2000,m
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file,2,pyrid_sa2cas6_avtz_3a1.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,10,0,8,0
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wf,42,1,0
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wf,42,1,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,2}
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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(6,6)/aug-cc-pVTZ 1A1 and triplet A1 calculation
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64 bit serial version DATE: 24-Jan-22 TIME: 23:02:05
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 pyrid_sa2cas6_avtz_3a1.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) = -1.63902103 -1.51443342
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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) = -262.81871155 -262.63761686
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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) = 2.46781822 2.46781822
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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 = -0.00000000
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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 0.03
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REAL TIME * 0.18 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: 11.09 SEC, REAL TIME: 14.91 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.50 SEC, REAL TIME: 8.45 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 * 50.94 50.81 0.03
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REAL TIME * 59.75 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: 18 ( 10 0 8 0 )
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Number of active orbitals: 6 ( 0 3 0 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: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 92 (200 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 90 (108 determinants, 225 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: 2386 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 354 active/virtual )
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Total number of variables: 2694
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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 9 8 0 -262.72816420 -262.72816420 -0.00000000 0.00000040 0.00000000 0.00000000 0.51E-06 6.91
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.26E-10)
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Final energy: -262.72816420
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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 0.99931
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2.1 2.00000 0.00000 3 1 s 1.00019
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3.1 2.00000 0.00000 1 1 s 1.00056
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4.1 2.00000 0.00000 3 2 s 0.37132 5 2 s 0.78442
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5.1 2.00000 0.00000 1 2 s 0.78119 3 2 s 0.32599 5 2 s -0.31884
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6.1 2.00000 0.00000 1 2 s -0.34990 1 1 py 0.25381 3 2 s 0.60422 5 1 py 0.41178
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7 1 s 0.37802
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7.1 2.00000 0.00000 1 1 pz 0.42252 1 1 py -0.26297 3 1 py -0.45697 5 1 pz -0.30904
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7 1 s -0.42569 9 1 s -0.47778
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8.1 2.00000 0.00000 1 1 pz -0.39926 1 1 py -0.41887 3 1 pz 0.58333 5 1 pz -0.28079
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5 1 py 0.47644
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9.1 2.00000 0.00000 1 1 py 0.64316 3 1 py -0.30304 5 1 pz -0.44405 7 1 s -0.32164
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9 1 s 0.51682 9 3 s -0.26392
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10.1 2.00000 0.00000 1 1 py 0.33700 3 1 py -0.32938 5 1 pz 0.42449 5 1 py 0.60292
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7 1 s -0.48320
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1.2 1.00000 0.00000 1 1 px 0.50927 3 1 px 0.46294 5 1 px 0.40240
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2.2 1.00000 0.00000 1 1 px 0.55730 5 1 px -0.65484
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3.2 1.00000 0.00000 1 1 px -0.45140 3 1 px 0.84239 5 1 px -0.52621
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1.3 2.00000 0.00000 5 1 s 0.99889
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2.3 2.00000 0.00000 3 1 s 1.00075
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3.3 2.00000 0.00000 1 1 s 1.00024
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4.3 2.00000 0.00000 3 2 s 0.68137 5 2 s 0.56972 7 3 s -0.40827 9 3 s 0.29504
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5.3 2.00000 0.00000 1 2 s -0.58283 1 1 py -0.28178 3 1 pz 0.47017 5 2 s 0.44047
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9 1 s -0.33942
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6.3 2.00000 0.00000 1 2 s -0.35054 3 2 s 0.30947 3 4 s 0.31276 3 1 py 0.50911
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5 2 s -0.30719 7 1 s 0.68528 9 1 s -0.44179
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7.3 2.00000 0.00000 1 4 s -0.29611 1 5 s -0.31526 1 1 pz 0.57838 3 5 s 0.29501
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3 1 py -0.46644 3 1 pz -0.27025 7 1 s -0.35652 9 1 s -0.59438
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9 3 s 0.42991
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8.3 2.00000 0.00000 1 5 s 0.33807 1 1 pz 0.26102 3 5 s -0.33364 3 1 pz -0.44371
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5 2 s 0.42103 5 5 s 0.54081 5 1 pz 0.77128 9 3 s -0.26661
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1.4 1.00000 0.00000 1 1 px 0.30776 3 1 px 0.68601 5 1 px 0.45862
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2.4 1.00000 0.00000 1 1 px -0.63642 5 1 px 0.78653
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3.4 1.00000 0.00000 1 1 px 0.84439 1 3 px 0.25831 3 1 px -0.73953 5 1 px 0.67334
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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220 200 0.93430753
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200 220 -0.16178810
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222 000 -0.13539861
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2ba ab0 0.10498823
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2ab ba0 0.10498823
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2ba ba0 -0.07866477
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2ab ab0 -0.07866477
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ba0 2ab 0.06775279
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ab0 2ba 0.06775279
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a2b b0a -0.06155912
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b2a a0b -0.06155912
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220 020 -0.05581755
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Energy: -262.81871154
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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220 aa0 0.81729620
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2aa 200 0.42972600
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a2a ba0 0.15216875
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2ab a0a -0.12994547
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aa0 220 0.12743580
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200 2aa -0.11621948
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a2a ab0 -0.11372786
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2ba a0a 0.10232507
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202 aa0 -0.07084855
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2aa a0b 0.06418061
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b2a aa0 -0.06349471
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ab0 a2a 0.05862267
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022 aa0 -0.05623255
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Energy: -262.63761687
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -262.818711540035
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Nuclear energy 208.27029309
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Kinetic energy 262.48671813
|
|
One electron energy -767.67248107
|
|
Two electron energy 296.58347644
|
|
Virial ratio 2.00126480
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.63902119
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.16570348
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -262.637616867940
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.97465352
|
|
One electron energy -767.58336065
|
|
Two electron energy 296.67545070
|
|
Virial ratio 1.99871837
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -1.51443355
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.84905402
|
|
|
|
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 Singlet|DMZ|1.1 Singlet> -1.639021192893 au = -4.165703483432 Debye
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -1.514433547708 au = -3.849054016183 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59361 5 1 s 0.99931
|
|
2.1 2.00000 -11.28171 3 1 s 1.00019
|
|
3.1 2.00000 -11.25139 1 1 s 1.00056
|
|
4.1 2.00000 -1.34072 3 2 s 0.37132 5 2 s 0.78442
|
|
5.1 2.00000 -1.10498 1 2 s 0.78119 3 2 s 0.32599 5 2 s -0.31884
|
|
6.1 2.00000 -0.88365 1 2 s -0.34990 1 1 py 0.25381 3 2 s 0.60422 5 1 py 0.41178
|
|
7 1 s 0.37802
|
|
7.1 2.00000 -0.72676 1 1 pz 0.42252 1 1 py -0.26297 3 1 py -0.45697 5 1 pz -0.30904
|
|
7 1 s -0.42569 9 1 s -0.47778
|
|
8.1 2.00000 -0.69349 1 1 pz -0.39926 1 1 py -0.41887 3 1 pz 0.58333 5 1 pz -0.28079
|
|
5 1 py 0.47644
|
|
9.1 2.00000 -0.58202 1 1 py 0.64316 3 1 py -0.30304 5 1 pz -0.44405 7 1 s -0.32164
|
|
9 1 s 0.51682 9 3 s -0.26392
|
|
10.1 2.00000 -0.47489 1 1 py 0.33700 3 1 py -0.32938 5 1 pz 0.42449 5 1 py 0.60292
|
|
7 1 s -0.48320
|
|
1.2 1.91929 -0.55227 1 1 px 0.34373 3 1 px 0.44078 5 1 px 0.58001
|
|
2.2 1.80054 -0.37821 1 1 px 0.67238 5 1 px -0.52228
|
|
3.2 0.20298 0.12010 1 1 px -0.45107 3 1 px 0.85126 5 1 px -0.50838
|
|
1.3 2.00000 -15.59285 5 1 s 0.99889
|
|
2.3 2.00000 -11.28173 3 1 s 1.00075
|
|
3.3 2.00000 -11.25009 1 1 s 1.00024
|
|
4.3 2.00000 -1.11292 3 2 s 0.68137 5 2 s 0.56972 7 3 s -0.40827 9 3 s 0.29504
|
|
5.3 2.00000 -0.89688 1 2 s -0.58283 1 1 py -0.28178 3 1 pz 0.47017 5 2 s 0.44047
|
|
9 1 s -0.33942
|
|
6.3 2.00000 -0.66507 1 2 s -0.35054 3 2 s 0.30947 3 4 s 0.31276 3 1 py 0.50911
|
|
5 2 s -0.30719 7 1 s 0.68528 9 1 s -0.44179
|
|
7.3 2.00000 -0.59626 1 4 s -0.29611 1 5 s -0.31526 1 1 pz 0.57838 3 5 s 0.29501
|
|
3 1 py -0.46644 3 1 pz -0.27025 7 1 s -0.35652 9 1 s -0.59438
|
|
9 3 s 0.42991
|
|
8.3 2.00000 -0.40157 1 5 s 0.33807 1 1 pz 0.26102 3 5 s -0.33364 3 1 pz -0.44371
|
|
5 2 s 0.42103 5 5 s 0.54081 5 1 pz 0.77128 9 3 s -0.26661
|
|
1.4 1.55454 -0.33291 1 1 px 0.30352 3 1 px 0.69157 5 1 px 0.45185
|
|
2.4 0.46035 0.04457 1 1 px -0.69993 5 1 px 0.73235
|
|
3.4 0.06230 0.36307 1 1 px 0.79417 1 3 px 0.25126 3 1 px -0.74475 5 1 px 0.73610
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
220 200 0.93466513
|
|
200 220 -0.15648821
|
|
222 000 -0.13539861
|
|
2ba ab0 0.09893416
|
|
2ab ba0 0.09893416
|
|
2ab ab0 -0.07834099
|
|
2ba ba0 -0.07834099
|
|
ab0 2ba 0.06389322
|
|
ba0 2ab 0.06389322
|
|
a2b b0a -0.06312727
|
|
b2a a0b -0.06312727
|
|
220 020 -0.05351160
|
|
|
|
Energy: -262.81871154
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
220 aa0 0.81308782
|
|
2aa 200 0.41220373
|
|
a2a ba0 0.14766727
|
|
2ab a0a -0.13233091
|
|
aa0 220 0.12827376
|
|
a2a 200 -0.12127583
|
|
a2a ab0 -0.11909973
|
|
200 2aa -0.11171899
|
|
2ba a0a 0.10110693
|
|
b2a aa0 -0.07571136
|
|
2aa a0b 0.06976237
|
|
202 aa0 -0.06646961
|
|
220 a0a 0.05976143
|
|
022 aa0 -0.05762640
|
|
ab0 a2a 0.05533390
|
|
200 aa2 -0.05165918
|
|
|
|
Energy: -262.63761687
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 63.31 12.37 50.81 0.03
|
|
REAL TIME * 73.13 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: 74 conf 92 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7374 conf 39594 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 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: 4.79 sec, npass= 1 Memory used: 6.39 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81871154
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7694
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473120
|
|
Total number of uncontracted configurations: 627821062
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.65D-02 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50770919
|
|
Zeroth-order valence energy: -21.48805942
|
|
Zeroth-order total energy: -134.72547552
|
|
First-order energy: -128.09323602
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516263 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 1.06622503 -0.01986751 -262.83857905 -0.01986751 -0.87380269 0.66D-01 0.17D+00 8.03
|
|
2 1 1 1.23790905 -0.94717664 -263.76588818 -0.92730913 0.00127673 0.60D-04 0.13D-03 12.35
|
|
3 1 1 1.23740817 -0.94756011 -263.76627165 -0.00038347 -0.00040482 0.75D-06 0.15D-06 16.73
|
|
4 1 1 1.23746102 -0.94757794 -263.76628948 -0.00001784 0.00000500 0.12D-08 0.27D-08 21.26
|
|
5 1 1 1.23746033 -0.94757772 -263.76628926 0.00000022 -0.00000153 0.24D-10 0.56D-11 25.63
|
|
6 1 1 1.23746051 -0.94757777 -263.76628931 -0.00000005 0.00000002 0.66D-13 0.12D-12 30.09
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23746051 -0.87633962 -263.69505116
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00521005 0.00251519
|
|
Space S -0.16272718 0.06515631
|
|
Space P -0.70840239 0.16978900
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 6.5% 3.7%
|
|
P 0.3% 59.9% 2.4%
|
|
|
|
Initialization: 22.9%
|
|
Other: 1.5%
|
|
|
|
Total CPU: 30.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00251519 gnorms= 0.06515631 gnormp= 0.16978900 gnorm= 1.23746051
|
|
ecorri= -0.00521005 ecorrs= -0.16272718 ecorrp= -0.70840239 ecorr= -0.94757777
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9346651
|
|
22222222/\22222/\0 -0.1772751
|
|
222222220022222220 -0.1564882
|
|
222222222222222000 -0.1353985
|
|
2222222/\0222222/\ -0.1081860
|
|
2222222/2\22222/0\ 0.0805501
|
|
2222222/2/22222\0\ 0.0791625
|
|
222222222022222020 -0.0535119
|
|
|
|
|
|
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 0.00251519 -0.00521005 0.93631060
|
|
Singles 0.06515631 -0.16272718 -0.35191073
|
|
Pairs 0.16978900 -0.70840237 -1.53197763
|
|
Total 1.23746051 -0.87633960 -0.94757777
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81871154
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.08664118
|
|
One electron energy -767.23327448
|
|
Two electron energy 295.19669209
|
|
Virial quotient -1.00258336
|
|
Correlation energy -0.94757777
|
|
!RSPT2 STATE 1.1 Energy -263.766289306893
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63332865
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.15123544
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.598622879545
|
|
|
|
Correlation energy -0.96510947
|
|
!RSPT3 STATE 1.1 Energy -263.783821013795
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 184.14 120.83 12.37 50.81 0.03
|
|
REAL TIME * 196.63 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 54 conf 90 CSFs
|
|
N elec internal: 8473 conf 26757 CSFs
|
|
N-1 el internal: 11154 conf 68202 CSFs
|
|
N-2 el internal: 5742 conf 68658 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.63761687
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 68202
|
|
|
|
Number of internal configurations: 11580
|
|
Number of singly external configurations: 4403666
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 9263442
|
|
Total number of uncontracted configurations: 1087931912
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.65D-02 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50770919
|
|
Zeroth-order valence energy: -20.86884439
|
|
Zeroth-order total energy: -134.10626049
|
|
First-order energy: -128.53135638
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4464113 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 600412 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 1.07573911 -0.02272173 -262.66033860 -0.02272173 -0.88690729 0.76D-01 0.18D+00 1.98
|
|
2 1 1 1.25230908 -0.96380832 -263.60142518 -0.94108658 0.00109564 0.92D-04 0.14D-03 9.16
|
|
3 1 1 1.25173076 -0.96419154 -263.60180840 -0.00038322 -0.00039316 0.12D-05 0.28D-06 16.36
|
|
4 1 1 1.25181186 -0.96421844 -263.60183531 -0.00002690 0.00000556 0.39D-08 0.60D-08 23.66
|
|
5 1 1 1.25181129 -0.96421829 -263.60183516 0.00000015 -0.00000194 0.10D-09 0.23D-10 30.83
|
|
6 1 1 1.25181170 -0.96421841 -263.60183527 -0.00000012 0.00000003 0.54D-12 0.74D-12 39.21
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25181170 -0.88867490 -263.52629177
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00455679 0.00231485
|
|
Space S -0.16495646 0.07468228
|
|
Space P -0.71916165 0.17481457
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 7.0% 7.1%
|
|
P 0.2% 78.2% 1.9%
|
|
|
|
Initialization: 1.0%
|
|
Other: 1.5%
|
|
|
|
Total CPU: 39.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00231485 gnorms= 0.07468228 gnormp= 0.17481457 gnorm= 1.25181170
|
|
ecorri= -0.00455679 ecorrs= -0.16495646 ecorrp= -0.71916165 ecorr= -0.96421841
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222//0 0.8130879
|
|
22222222//22222200 0.4122033
|
|
22222222/\22222/0/ -0.1650653
|
|
2222222/2/22222/\0 -0.1375247
|
|
2222222/2/22222\/0 0.1322328
|
|
2222222//022222220 0.1282735
|
|
2222222/2/22222200 -0.1212770
|
|
2222222200222222// -0.1117185
|
|
2222222/2\22222//0 0.0868716
|
|
22222222//22222/0\ 0.0805542
|
|
2222222/\022222/2/ 0.0696605
|
|
222222220222222//0 -0.0664692
|
|
222222222022222/0/ 0.0597623
|
|
222222202222222//0 -0.0576269
|
|
2222222/2/222220/\ 0.0565483
|
|
222222220022222//2 -0.0516594
|
|
|
|
|
|
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 0.00231485 -0.00455679 0.95433008
|
|
Singles 0.07468228 -0.16495645 -0.35795778
|
|
Pairs 0.17481457 -0.71916164 -1.56059071
|
|
Total 1.25181170 -0.88867488 -0.96421841
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63761687
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.47758786
|
|
One electron energy -767.05240157
|
|
Two electron energy 295.18027322
|
|
Virial quotient -1.00047157
|
|
Correlation energy -0.96421841
|
|
!RSPT2 STATE 1.1 Energy -263.601835274381
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.49509803
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.79991125
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.411506929477
|
|
|
|
Correlation energy -0.96876462
|
|
!RSPT3 STATE 1.1 Energy -263.606381483382
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 360.36 176.22 120.83 12.37 50.81 0.03
|
|
REAL TIME * 375.62 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: 74 conf 92 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7374 conf 39594 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81871154
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7694
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473120
|
|
Total number of uncontracted configurations: 627821062
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.65D-02 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50770919
|
|
Zeroth-order valence energy: -14.11250083
|
|
Zeroth-order total energy: -127.34991694
|
|
First-order energy: -135.46879460
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516263 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 1.06236013 -0.01870804 -262.83741958 -0.01870804 -0.86847618 0.62D-01 0.17D+00 1.54
|
|
2 1 1 1.23305470 -0.94040778 -263.75911932 -0.92169974 0.00121871 0.52D-04 0.12D-03 6.84
|
|
3 1 1 1.23257322 -0.94076433 -263.75947587 -0.00035655 -0.00037930 0.63D-06 0.14D-06 11.85
|
|
4 1 1 1.23262293 -0.94078103 -263.75949257 -0.00001670 0.00000452 0.99D-09 0.23D-08 16.35
|
|
5 1 1 1.23262225 -0.94078082 -263.75949236 0.00000022 -0.00000137 0.18D-10 0.48D-11 20.72
|
|
6 1 1 1.23262242 -0.94078086 -263.75949240 -0.00000004 0.00000002 0.52D-13 0.89D-13 25.71
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23262242 -0.87099413 -263.68970567
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00506042 0.00234978
|
|
Space S -0.15888383 0.06139584
|
|
Space P -0.70704989 0.16887680
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 7.7% 4.4%
|
|
P 0.4% 77.9% 2.9%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 25.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00234978 gnorms= 0.06139584 gnormp= 0.16887680 gnorm= 1.23262242
|
|
ecorri= -0.00506042 ecorrs= -0.15888383 ecorrp= -0.70704989 ecorr= -0.94078086
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9346651
|
|
22222222/\22222/\0 -0.1772751
|
|
222222220022222220 -0.1564882
|
|
222222222222222000 -0.1353985
|
|
2222222/\0222222/\ -0.1081860
|
|
2222222/2\22222/0\ 0.0805501
|
|
2222222/2/22222\0\ 0.0791625
|
|
222222222022222020 -0.0535119
|
|
|
|
|
|
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 0.00234978 -0.00506042 0.92984909
|
|
Singles 0.06139584 -0.15888382 -0.34322817
|
|
Pairs 0.16887680 -0.70704988 -1.52740178
|
|
Total 1.23262242 -0.87099412 -0.94078086
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81871154
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.08135545
|
|
One electron energy -767.24114879
|
|
Two electron energy 295.21136330
|
|
Virial quotient -1.00257767
|
|
Correlation energy -0.94078086
|
|
!RSPT2 STATE 1.1 Energy -263.759492399176
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63476129
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.15487661
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.601696036608
|
|
|
|
Correlation energy -0.96512424
|
|
!RSPT3 STATE 1.1 Energy -263.783835776868
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 474.16 113.79 176.22 120.83 12.37 50.81 0.03
|
|
REAL TIME * 491.35 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 54 conf 90 CSFs
|
|
N elec internal: 8473 conf 26757 CSFs
|
|
N-1 el internal: 11154 conf 68202 CSFs
|
|
N-2 el internal: 5742 conf 68658 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.63761687
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 68202
|
|
|
|
Number of internal configurations: 11580
|
|
Number of singly external configurations: 4403666
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 9263442
|
|
Total number of uncontracted configurations: 1087931912
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.65D-02 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50770919
|
|
Zeroth-order valence energy: -13.78156691
|
|
Zeroth-order total energy: -127.01898301
|
|
First-order energy: -135.61863386
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4464113 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 600412 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 1.06229040 -0.01868712 -262.65630399 -0.01868712 -0.87050340 0.62D-01 0.17D+00 1.88
|
|
2 1 1 1.23556448 -0.94244679 -263.58006366 -0.92375967 0.00097960 0.65D-04 0.11D-03 8.87
|
|
3 1 1 1.23499630 -0.94274159 -263.58035846 -0.00029481 -0.00032474 0.66D-06 0.18D-06 15.90
|
|
4 1 1 1.23506294 -0.94276342 -263.58038029 -0.00002183 0.00000393 0.16D-08 0.29D-08 22.96
|
|
5 1 1 1.23506228 -0.94276322 -263.58038008 0.00000021 -0.00000135 0.29D-10 0.82D-11 30.27
|
|
6 1 1 1.23506256 -0.94276330 -263.58038016 -0.00000008 0.00000002 0.10D-12 0.17D-12 37.81
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23506256 -0.87224453 -263.50986139
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00424827 0.00198142
|
|
Space S -0.15366874 0.06149242
|
|
Space P -0.71432751 0.17158872
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 7.3% 7.5%
|
|
P 0.2% 77.5% 1.9%
|
|
|
|
Initialization: 1.0%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 37.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00198142 gnorms= 0.06149242 gnormp= 0.17158872 gnorm= 1.23506256
|
|
ecorri= -0.00424827 ecorrs= -0.15366874 ecorrp= -0.71432751 ecorr= -0.94276330
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222//0 0.8130879
|
|
22222222//22222200 0.4122033
|
|
22222222/\22222/0/ -0.1650653
|
|
2222222/2/22222/\0 -0.1375247
|
|
2222222/2/22222\/0 0.1322328
|
|
2222222//022222220 0.1282735
|
|
2222222/2/22222200 -0.1212770
|
|
2222222200222222// -0.1117185
|
|
2222222/2\22222//0 0.0868716
|
|
22222222//22222/0\ 0.0805542
|
|
2222222/\022222/2/ 0.0696605
|
|
222222220222222//0 -0.0664692
|
|
222222222022222/0/ 0.0597623
|
|
222222202222222//0 -0.0576269
|
|
2222222/2/222220/\ 0.0565483
|
|
222222220022222//2 -0.0516594
|
|
|
|
|
|
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 0.00198142 -0.00424827 0.93357981
|
|
Singles 0.06149242 -0.15366874 -0.33218493
|
|
Pairs 0.17158872 -0.71432750 -1.54415817
|
|
Total 1.23506256 -0.87224451 -0.94276330
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63761687
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.49050496
|
|
One electron energy -767.10767165
|
|
Two electron energy 295.25699840
|
|
Virial quotient -1.00034109
|
|
Correlation energy -0.94276330
|
|
!RSPT2 STATE 1.1 Energy -263.580380163356
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.50260794
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.81899830
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.420318159919
|
|
|
|
Correlation energy -0.96668506
|
|
!RSPT3 STATE 1.1 Energy -263.604301923292
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 647.62 173.45 113.79 176.22 120.83 12.37 50.81 0.03
|
|
REAL TIME * 667.12 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.604301923292
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.60430192 -263.78383578 -263.60638148 -263.78382101 -262.63761687
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|