1298 lines
54 KiB
Plaintext
1298 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1196234/molpro.VdgKxzXcoD/
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Global scratch directory : /state/partition2/1196234/molpro.VdgKxzXcoD/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196234/molpro.VdgKxzXcoD/
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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 and triplet 1B1 calculation
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memory,2000,m
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file,2,pyrid_sa2cas8_avtz_3b1.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,42,2,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,2}
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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(10,8)/aug-cc-pVTZ 1Ag and triplet 1B1 calculation
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64 bit serial version DATE: 24-Jan-22 TIME: 18:04:57
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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_3b1.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) = -1.71178026 -0.54933512
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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) = -262.81917345 -262.68676812
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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) = 12.14155828 12.14155828
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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 * 0.12 0.00
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REAL TIME * 0.38 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: 11.12 SEC, REAL TIME: 14.91 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.56 SEC, REAL TIME: 8.64 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 * 50.60 50.49 0.00
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REAL TIME * 59.55 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=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 384 (500 determinants, 1960 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: 3690
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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 42 0 -262.75297078 -262.75297078 -0.00000000 0.00002558 0.00000000 0.00000001 0.68E-08 6.87
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.62E-08)
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Final energy: -262.75297078
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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 1.00030
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3.1 2.00000 0.00000 1 1 s 1.00062
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4.1 2.00000 0.00000 3 2 s 0.36762 5 2 s 0.77959
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5.1 2.00000 0.00000 1 2 s 0.79687 3 2 s 0.31745 5 2 s -0.28237
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6.1 2.00000 0.00000 1 2 s -0.31551 1 1 py 0.25626 3 2 s 0.59070 5 1 py 0.49577
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7 1 s 0.38991
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7.1 2.00000 0.00000 1 1 pz 0.63040 3 1 pz -0.33830 3 1 py -0.32768 7 1 s -0.28333
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9 1 s -0.55942 9 3 s 0.25158
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8.1 2.00000 0.00000 1 1 py -0.53564 3 1 pz 0.44353 3 1 py -0.27267 5 1 py 0.53835
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7 1 s -0.32232
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9.1 2.00000 0.00000 1 1 py 0.68976 3 1 py -0.47117 5 1 py 0.25761 7 1 s -0.56715
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7 3 s 0.31320 9 1 s 0.42650
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10.1 1.00000 0.00000 5 2 s 0.32960 5 1 pz 0.72230 5 1 py 0.39110
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1.2 1.00000 0.00000 1 1 px 0.45729 3 1 px 0.45931 5 1 px 0.48193
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2.2 1.00000 0.00000 1 1 px 0.58179 5 1 px -0.63986
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3.2 1.00000 0.00000 1 1 px -0.50267 3 1 px 0.90901 5 1 px -0.50617
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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 1.00085
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3.3 2.00000 0.00000 1 1 s 1.00030
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4.3 2.00000 0.00000 3 2 s 0.67200 5 2 s 0.57850 7 3 s -0.41323 9 3 s 0.31331
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5.3 2.00000 0.00000 1 2 s -0.59020 1 1 py -0.28492 3 1 pz 0.47420 5 2 s 0.41251
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9 1 s -0.34153
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6.3 2.00000 0.00000 1 2 s -0.34358 3 2 s 0.29559 3 4 s 0.32257 3 1 py 0.52558
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5 2 s -0.28190 7 1 s 0.69407 9 1 s -0.43285
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7.3 2.00000 0.00000 1 4 s -0.31548 1 5 s -0.26276 1 1 pz 0.61488 3 1 py -0.43183
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3 1 pz -0.33939 7 1 s -0.34137 9 1 s -0.62977 9 3 s 0.37725
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8.3 1.00000 0.00000 1 5 s 0.35267 3 5 s -0.35676 3 1 pz -0.36691 5 2 s 0.48236
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5 5 s 0.49584 5 1 pz 0.80261 9 3 s -0.35003
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1.4 1.00000 0.00000 1 1 px 0.32198 3 1 px 0.68726 5 1 px 0.44192
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2.4 1.00000 0.00000 1 1 px -0.52795 5 1 px 0.87497
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3.4 1.00000 0.00000 1 1 px 0.94264 3 1 px -0.72896 5 1 px 0.56994
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CI Coefficients of symmetry 1
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=============================
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2 220 2 200 0.93018509
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2 200 2 220 -0.15544468
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2 222 2 000 -0.13344505
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2 2ab 2 ba0 0.10088879
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2 2ba 2 ab0 0.10088879
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2 2ab 2 ab0 -0.07588176
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2 2ba 2 ba0 -0.07588176
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2 ab0 2 2ba 0.06204780
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2 ba0 2 2ab 0.06204780
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2 2ba 2 200 0.06023024
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2 2ab 2 200 -0.06023024
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2 a2b 2 b0a -0.05843332
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2 b2a 2 a0b -0.05843332
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2 220 2 020 -0.05184156
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Energy: -262.81917345
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CI Coefficients of symmetry 2
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=============================
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2 220 a 2a0 0.91819388
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a 2a0 2 220 0.16836982
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a 22a 2 200 -0.14864449
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2 222 a 0a0 -0.11610190
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2 220 a aba -0.07897240
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2 2ab a 20a -0.07483375
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2 2ba a a20 -0.07173896
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2 2ab a a20 0.06733651
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2 222 a a00 -0.06549596
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2 2ba a 2a0 -0.06198868
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2 a2b a baa 0.05468478
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2 b2a a aab 0.05384256
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2 a2a a 2b0 -0.05175421
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2 2ab a 2a0 0.05167716
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2 220 a baa 0.05095859
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Energy: -262.68676812
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Results for state 1.1
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=====================
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|
!MCSCF STATE 1.1 Energy -262.819173447679
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.54755139
|
|
One electron energy -767.61722881
|
|
Two electron energy 296.52776228
|
|
Virial ratio 2.00103456
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.71178027
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.35062651
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -262.686768115246
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.45073187
|
|
One electron energy -767.64512573
|
|
Two electron energy 296.68806453
|
|
Virial ratio 2.00089935
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.54933515
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.39617924
|
|
|
|
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> -1.711780274375 au = -4.350626509745 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.549335153700 au = -1.396179239940 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.61516 5 1 s 0.99935
|
|
2.1 2.00000 -11.27644 3 1 s 1.00030
|
|
3.1 2.00000 -11.24359 1 1 s 1.00062
|
|
4.1 2.00000 -1.34494 3 2 s 0.36762 5 2 s 0.77959
|
|
5.1 2.00000 -1.09431 1 2 s 0.79687 3 2 s 0.31745 5 2 s -0.28237
|
|
6.1 2.00000 -0.87436 1 2 s -0.31551 1 1 py 0.25626 3 2 s 0.59070 5 1 py 0.49577
|
|
7 1 s 0.38991
|
|
7.1 2.00000 -0.70152 1 1 pz 0.63040 3 1 pz -0.33830 3 1 py -0.32768 7 1 s -0.28333
|
|
9 1 s -0.55942 9 3 s 0.25158
|
|
8.1 2.00000 -0.68476 1 1 py -0.53564 3 1 pz 0.44353 3 1 py -0.27267 5 1 py 0.53835
|
|
7 1 s -0.32232
|
|
9.1 2.00000 -0.54398 1 1 py 0.68976 3 1 py -0.47117 5 1 py 0.25761 7 1 s -0.56715
|
|
7 3 s 0.31320 9 1 s 0.42650
|
|
10.1 1.96515 -0.53743 5 2 s 0.32960 5 1 pz 0.72230 5 1 py 0.39110
|
|
1.2 1.95561 -0.57825 1 1 px 0.28447 3 1 px 0.42000 5 1 px 0.64520
|
|
2.2 1.90320 -0.39456 1 1 px 0.68427 5 1 px -0.48316
|
|
3.2 0.11673 0.14203 1 1 px -0.50111 3 1 px 0.91325 5 1 px -0.49815
|
|
1.3 2.00000 -15.61437 5 1 s 0.99895
|
|
2.3 2.00000 -11.27646 3 1 s 1.00085
|
|
3.3 2.00000 -11.24230 1 1 s 1.00030
|
|
4.3 2.00000 -1.11373 3 2 s 0.67200 5 2 s 0.57850 7 3 s -0.41323 9 3 s 0.31331
|
|
5.3 2.00000 -0.88877 1 2 s -0.59020 1 1 py -0.28492 3 1 pz 0.47420 5 2 s 0.41251
|
|
9 1 s -0.34153
|
|
6.3 2.00000 -0.65758 1 2 s -0.34358 3 2 s 0.29559 3 4 s 0.32257 3 1 py 0.52558
|
|
5 2 s -0.28190 7 1 s 0.69407 9 1 s -0.43285
|
|
7.3 2.00000 -0.58254 1 4 s -0.31548 1 5 s -0.26276 1 1 pz 0.61488 3 1 py -0.43183
|
|
3 1 pz -0.33939 7 1 s -0.34137 9 1 s -0.62977 9 3 s 0.37725
|
|
8.3 1.53062 -0.33632 1 5 s 0.35267 3 5 s -0.35676 3 1 pz -0.36691 5 2 s 0.48236
|
|
5 5 s 0.49584 5 1 pz 0.80261 9 3 s -0.35003
|
|
1.4 1.90728 -0.38378 1 1 px 0.29609 3 1 px 0.67716 5 1 px 0.48158
|
|
2.4 0.56330 0.01728 1 1 px -0.64734 5 1 px 0.78210
|
|
3.4 0.05812 0.36578 1 1 px 0.87422 3 1 px -0.75207 5 1 px 0.66491
|
|
|
|
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 0.92583802
|
|
2 200 2 220 -0.14237414
|
|
2 222 2 000 -0.13344504
|
|
2 2ab 2 ba0 0.08900054
|
|
2 2ba 2 ab0 0.08900054
|
|
2 2ab 2 ab0 -0.07021905
|
|
2 2ba 2 ba0 -0.07021905
|
|
2 2ba 2 200 0.06718618
|
|
2 2ab 2 200 -0.06718618
|
|
2 020 2 220 -0.06144437
|
|
2 220 2 ba0 0.06006087
|
|
2 220 2 ab0 -0.06006087
|
|
2 b2a 2 a0b -0.05667525
|
|
2 a2b 2 b0a -0.05667525
|
|
2 ab0 2 2ba 0.05352913
|
|
2 ba0 2 2ab 0.05352913
|
|
|
|
Energy: -262.81917345
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2 220 a 2a0 0.91035101
|
|
a 22a 2 200 -0.15217024
|
|
a 2a0 2 220 0.14718309
|
|
2 222 a 0a0 -0.11092741
|
|
2 220 a 20a 0.10996804
|
|
2 220 a aba -0.08523147
|
|
a a20 2 220 -0.08337914
|
|
2 2ab a 20a -0.07685918
|
|
2 222 a a00 -0.07081740
|
|
2 2ba a a20 -0.06952481
|
|
2 2ab a a20 0.06851502
|
|
2 2ab a 2a0 0.06248073
|
|
2 202 a 2a0 -0.05312216
|
|
2 2ba a 2a0 -0.05243697
|
|
2 220 a baa 0.05125160
|
|
|
|
Energy: -262.68676812
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 62.88 12.28 50.49 0.00
|
|
REAL TIME * 72.89 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: 4.76 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 -262.81917345
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-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= 0.53D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50699665
|
|
Zeroth-order valence energy: -21.52157803
|
|
Zeroth-order total energy: -134.75828159
|
|
First-order energy: -128.06089186
|
|
|
|
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 1.06711894 -0.02013568 -262.83930913 -0.02013568 -0.87402118 0.67D-01 0.17D+00 10.06
|
|
2 1 1 1.23743431 -0.94618680 -263.76536025 -0.92605112 0.00082255 0.19D-03 0.18D-03 32.01
|
|
3 1 1 1.23731235 -0.94705331 -263.76622676 -0.00086651 -0.00071793 0.31D-05 0.46D-06 54.06
|
|
4 1 1 1.23740094 -0.94708663 -263.76626008 -0.00003332 0.00001048 0.38D-07 0.11D-07 76.92
|
|
5 1 1 1.23740213 -0.94708707 -263.76626052 -0.00000044 -0.00000576 0.87D-09 0.10D-09 100.65
|
|
6 1 1 1.23740264 -0.94708722 -263.76626067 -0.00000015 0.00000017 0.21D-10 0.28D-11 125.18
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23740264 -0.87586643 -263.69503988
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00404823 0.00183352
|
|
Space S -0.16618538 0.06655301
|
|
Space P -0.70563281 0.16901611
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 6.0% 4.6%
|
|
P 0.2% 80.3% 0.7%
|
|
|
|
Initialization: 5.8%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 125.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00183352 gnorms= 0.06655301 gnormp= 0.16901611 gnorm= 1.23740264
|
|
ecorri= -0.00404823 ecorrs= -0.16618538 ecorrp= -0.70563281 ecorr= -0.94708722
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9258380
|
|
22222222/\22222/\0 -0.1592199
|
|
222222220022222220 -0.1423744
|
|
222222222222222000 -0.1334447
|
|
22222222/\22222200 -0.0950160
|
|
2222222/\0222222/\ -0.0873020
|
|
222222222022222/\0 -0.0849380
|
|
2222222/2/22222\0\ 0.0747632
|
|
2222222/2\22222/0\ 0.0701857
|
|
2222222/2\22222/\0 0.0677385
|
|
2222222/\022222220 -0.0633708
|
|
222222202022222220 -0.0614442
|
|
2222222200222222/\ 0.0594382
|
|
|
|
|
|
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 0.00183352 -0.00404823 0.93833230
|
|
Singles 0.06655301 -0.16618533 -0.35939732
|
|
Pairs 0.16901611 -0.70563278 -1.52602220
|
|
Total 1.23740264 -0.87586634 -0.94708722
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81917345
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.11113691
|
|
One electron energy -767.21896948
|
|
Two electron energy 295.18241572
|
|
Virial quotient -1.00248991
|
|
Correlation energy -0.94708722
|
|
!RSPT2 STATE 1.1 Energy -263.766260667896
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.61420524
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.10263176
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.598795078233
|
|
|
|
Correlation energy -0.96470582
|
|
!RSPT3 STATE 1.1 Energy -263.783879271664
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 507.95 445.06 12.28 50.49 0.00
|
|
REAL TIME * 528.23 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 176 conf 384 CSFs
|
|
N elec internal: 20073 conf 72657 CSFs
|
|
N-1 el internal: 33496 conf 257736 CSFs
|
|
N-2 el internal: 18195 conf 274486 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: 15
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.68676812
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 257736
|
|
|
|
Number of internal configurations: 18054
|
|
Number of singly external configurations: 21741504
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 26607754
|
|
Total number of uncontracted configurations: 4304652956
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.52D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50699665
|
|
Zeroth-order valence energy: -20.84807779
|
|
Zeroth-order total energy: -134.08478135
|
|
First-order energy: -128.60198677
|
|
|
|
Diagonal Coupling coefficients finished. Storage:10236768 words, CPU-Time: 0.55 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 812566 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 1.08524434 -0.02557330 -262.71234142 -0.02557330 -0.89956478 0.85D-01 0.17D+00 4.86
|
|
2 1 1 1.25845455 -0.97838521 -263.66515333 -0.95281191 0.00139835 0.36D-03 0.17D-03 43.06
|
|
3 1 1 1.25824123 -0.97945356 -263.66622167 -0.00106835 -0.00091750 0.65D-05 0.56D-06 79.86
|
|
4 1 1 1.25833755 -0.97949341 -263.66626153 -0.00003985 0.00001833 0.12D-06 0.17D-07 119.97
|
|
5 1 1 1.25834592 -0.97949612 -263.66626423 -0.00000271 -0.00001009 0.40D-08 0.23D-09 160.79
|
|
6 1 1 1.25834630 -0.97949623 -263.66626434 -0.00000011 0.00000039 0.13D-09 0.85D-11 201.52
|
|
7 1 1 1.25834653 -0.97949630 -263.66626441 -0.00000007 -0.00000019 0.54D-11 0.25D-12 239.56
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.25834653 -0.90199234 -263.58876045
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00534944 0.00350446
|
|
Space S -0.19203710 0.08433056
|
|
Space P -0.70460580 0.17051152
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 5.1% 6.7%
|
|
P 0.1% 85.4% 0.5%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 239.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00350446 gnorms= 0.08433056 gnormp= 0.17051152 gnorm= 1.25834653
|
|
ecorri= -0.00534944 ecorrs= -0.19203710 ecorrp= -0.70460580 ecorr= -0.97949630
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222202222/2/0 0.9103511
|
|
222222/22/22222200 -0.1521705
|
|
222222/2/022222220 0.1471829
|
|
22222222222222/0/0 -0.1109276
|
|
22222222202222/20/ 0.1099679
|
|
22222222/\2222//20 0.0976090
|
|
22222222202222//\/ -0.0871989
|
|
222222//2022222220 -0.0833787
|
|
22222222/\2222/20/ -0.0821298
|
|
22222222/\2222/2/0 0.0812587
|
|
22222222222222//00 -0.0708174
|
|
2222222/2/2222/2\0 -0.0547099
|
|
22222222022222/2/0 -0.0531218
|
|
|
|
|
|
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 0.00350446 -0.00534944 0.96787812
|
|
Singles 0.08433056 -0.19203710 -0.41707589
|
|
Pairs 0.17051152 -0.70460580 -1.53029852
|
|
Total 1.25834653 -0.90199234 -0.97949630
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.68676812
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.03105653
|
|
One electron energy -767.12055604
|
|
Two electron energy 295.18399854
|
|
Virial quotient -1.00241495
|
|
Correlation energy -0.97949630
|
|
!RSPT2 STATE 1.2 Energy -263.666264413191
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.63813676
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.62187562
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.462934396613
|
|
|
|
Correlation energy -0.97668616
|
|
!RSPT3 STATE 1.2 Energy -263.663454272307
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1249.89 741.94 445.06 12.28 50.49 0.00
|
|
REAL TIME * 1277.82 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 -262.81917345
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-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= 0.53D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50699665
|
|
Zeroth-order valence energy: -14.15329384
|
|
Zeroth-order total energy: -127.38999740
|
|
First-order energy: -135.42917605
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.52 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 1.06267112 -0.01880134 -262.83797478 -0.01880134 -0.86810907 0.63D-01 0.17D+00 3.61
|
|
2 1 1 1.23215684 -0.93885258 -263.75802603 -0.92005124 0.00068649 0.15D-03 0.16D-03 25.55
|
|
3 1 1 1.23200789 -0.93963741 -263.75881086 -0.00078483 -0.00065446 0.22D-05 0.37D-06 46.97
|
|
4 1 1 1.23209251 -0.93966830 -263.75884175 -0.00003089 0.00000682 0.19D-07 0.79D-08 68.62
|
|
5 1 1 1.23209323 -0.93966858 -263.75884202 -0.00000027 -0.00000470 0.36D-09 0.61D-10 91.76
|
|
6 1 1 1.23209366 -0.93966870 -263.75884215 -0.00000013 0.00000008 0.60D-11 0.13D-11 114.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23209366 -0.87004060 -263.68921405
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00393724 0.00172172
|
|
Space S -0.16190617 0.06234033
|
|
Space P -0.70419720 0.16803161
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 6.5% 4.9%
|
|
P 0.2% 84.2% 0.9%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 115.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00172172 gnorms= 0.06234033 gnormp= 0.16803161 gnorm= 1.23209366
|
|
ecorri= -0.00393724 ecorrs= -0.16190617 ecorrp= -0.70419720 ecorr= -0.93966870
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9258380
|
|
22222222/\22222/\0 -0.1592199
|
|
222222220022222220 -0.1423744
|
|
222222222222222000 -0.1334447
|
|
22222222/\22222200 -0.0950160
|
|
2222222/\0222222/\ -0.0873020
|
|
222222222022222/\0 -0.0849380
|
|
2222222/2/22222\0\ 0.0747632
|
|
2222222/2\22222/0\ 0.0701857
|
|
2222222/2\22222/\0 0.0677385
|
|
2222222/\022222220 -0.0633708
|
|
222222202022222220 -0.0614442
|
|
2222222200222222/\ 0.0594382
|
|
|
|
|
|
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 0.00172172 -0.00393724 0.93116398
|
|
Singles 0.06234033 -0.16190613 -0.34972653
|
|
Pairs 0.16803161 -0.70419717 -1.52110614
|
|
Total 1.23209366 -0.87004054 -0.93966870
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81917345
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.10906840
|
|
One electron energy -767.21826043
|
|
Two electron energy 295.18912520
|
|
Virial quotient -1.00246960
|
|
Correlation energy -0.93966870
|
|
!RSPT2 STATE 1.1 Energy -263.758842150215
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62978811
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.14223686
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.601946448501
|
|
|
|
Correlation energy -0.96444963
|
|
!RSPT3 STATE 1.1 Energy -263.783623075930
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1685.78 435.89 741.94 445.06 12.28 50.49 0.00
|
|
REAL TIME * 1718.05 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 176 conf 384 CSFs
|
|
N elec internal: 20073 conf 72657 CSFs
|
|
N-1 el internal: 33496 conf 257736 CSFs
|
|
N-2 el internal: 18195 conf 274486 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: 15
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.68676812
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 257736
|
|
|
|
Number of internal configurations: 18054
|
|
Number of singly external configurations: 21741504
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 26607754
|
|
Total number of uncontracted configurations: 4304652956
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.52D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50699665
|
|
Zeroth-order valence energy: -13.70920378
|
|
Zeroth-order total energy: -126.94590734
|
|
First-order energy: -135.74086077
|
|
|
|
Diagonal Coupling coefficients finished. Storage:10236768 words, CPU-Time: 0.42 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 812566 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 1.07303596 -0.02191079 -262.70867890 -0.02191079 -0.88395407 0.73D-01 0.17D+00 4.61
|
|
2 1 1 1.24309136 -0.95808096 -263.64484908 -0.93617017 0.00110908 0.24D-03 0.15D-03 42.17
|
|
3 1 1 1.24263167 -0.95888076 -263.64564887 -0.00079979 -0.00074990 0.33D-05 0.37D-06 78.39
|
|
4 1 1 1.24272282 -0.95891530 -263.64568341 -0.00003454 0.00001007 0.40D-07 0.91D-08 113.71
|
|
5 1 1 1.24272584 -0.95891630 -263.64568442 -0.00000100 -0.00000644 0.87D-09 0.74D-10 149.02
|
|
6 1 1 1.24272630 -0.95891643 -263.64568455 -0.00000013 0.00000014 0.19D-10 0.20D-11 184.28
|
|
7 1 1 1.24272636 -0.95891645 -263.64568457 -0.00000002 -0.00000008 0.54D-12 0.34D-13 219.47
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.24272636 -0.88609854 -263.57286666
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00477673 0.00262266
|
|
Space S -0.18117137 0.07244380
|
|
Space P -0.70015045 0.16765990
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 5.5% 7.1%
|
|
P 0.1% 84.4% 0.6%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 219.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00262266 gnorms= 0.07244380 gnormp= 0.16765990 gnorm= 1.24272636
|
|
ecorri= -0.00477673 ecorrs= -0.18117137 ecorrp= -0.70015045 ecorr= -0.95891645
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222202222/2/0 0.9103511
|
|
222222/22/22222200 -0.1521705
|
|
222222/2/022222220 0.1471829
|
|
22222222222222/0/0 -0.1109276
|
|
22222222202222/20/ 0.1099679
|
|
22222222/\2222//20 0.0976090
|
|
22222222202222//\/ -0.0871989
|
|
222222//2022222220 -0.0833787
|
|
22222222/\2222/20/ -0.0821298
|
|
22222222/\2222/2/0 0.0812587
|
|
22222222222222//00 -0.0708174
|
|
2222222/2/2222/2\0 -0.0547099
|
|
22222222022222/2/0 -0.0531218
|
|
|
|
|
|
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 0.00262266 -0.00477673 0.94857791
|
|
Singles 0.07244380 -0.18117137 -0.39211938
|
|
Pairs 0.16765990 -0.70015044 -1.51537498
|
|
Total 1.24272636 -0.88609854 -0.95891645
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.68676812
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.02513778
|
|
One electron energy -767.15275313
|
|
Two electron energy 295.23677548
|
|
Virial quotient -1.00235927
|
|
Correlation energy -0.95891645
|
|
!RSPT2 STATE 1.2 Energy -263.645684568870
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.62291496
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.58318820
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.472118079437
|
|
|
|
Correlation energy -0.97597511
|
|
!RSPT3 STATE 1.2 Energy -263.662743224703
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2395.23 709.45 435.89 741.94 445.06 12.28 50.49 0.00
|
|
REAL TIME * 2434.67 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.662743224703
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.66274322 -263.78362308 -263.66345427 -263.78387927 -262.68676812
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|