1254 lines
53 KiB
Plaintext
1254 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1195011/molpro.eNKyv5cn4C/
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Global scratch directory : /state/partition1/1195011/molpro.eNKyv5cn4C/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195011/molpro.eNKyv5cn4C/
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id : irsamc
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Nodes nprocs
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compute-14-4.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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***,furan, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation including 3s
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memory,2000,m
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file,2,furan_sa2cas6_avtz_3a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,6,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,4,2
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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,36,1,0}
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{RS3,shift=0.3
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wf,36,4,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,4,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 * furan, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation includi
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64 bit serial version DATE: 11-Jan-22 TIME: 23:14:47
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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 furan_sa2cas6_avtz_3a2.wfu assigned. Implementation=df Size= 20.08 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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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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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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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 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 = 36.00000000
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_PROGRAM = RS3
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_DMZ = -0.22027938
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.29831146
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_HOMO = 1.40000000
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_EHOMO = -0.31732648
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_LUMO = 3.20000000
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_ELUMO = 0.16164547
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_EMP2 = -229.36685498
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_EMP3 = -229.38079447
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_ENERGC = -229.23948313
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_ENERGR = -228.54936176
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_ENERGU = -229.30542608
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_ENERGY = -229.38079447
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_ENERGY_METHOD = RS3
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -228.65174320
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_ENUC = 161.10822978
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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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_TROV = 1.00000000
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_HMAT = -229.23948313
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_VERSION = 0.20190010D+07
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_DATE = 09-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/FURAN/molpro.xml
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_PGROUP = C2v
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_TIME = 16:07:19
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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) = -2.44389600 -2.44389600
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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) = 1.90664048 1.90664048
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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 20.08 500 610 700 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 0.02
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REAL TIME * 0.22 SEC
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DISK USED * 31.57 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O 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 2.063658260 -0.600512500
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2 C 6.00 0.000000000 -2.063658260 -0.600512500
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3 C 6.00 0.000000000 1.353485780 1.863364160
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4 C 6.00 0.000000000 -1.353485780 1.863364160
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5 O 8.00 0.000000000 0.000000000 -2.139453320
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6 H 1.00 0.000000000 3.863372870 -1.537656950
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7 H 1.00 0.000000000 -3.863372870 -1.537656950
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8 H 1.00 0.000000000 2.591687890 3.471680510
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9 H 1.00 0.000000000 -2.591687890 3.471680510
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Bond lengths in Bohr (Angstrom)
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1-3 2.564182744 1-5 2.574300733 1-6 2.029091520 2-4 2.564182744 2-5 2.574300733
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( 1.356907073) ( 1.362261282) ( 1.073748991) ( 1.356907073) ( 1.362261282)
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2-7 2.029091520 3-4 2.706971560 3-8 2.029735438 4-9 2.029735438
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( 1.073748991) ( 1.432467660) ( 1.074089738) ( 1.074089738)
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Bond angles
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1-3-4 106.07876840 1-3-8 126.32946675 1-5-2 106.57368368 2-4-3 106.07876840
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2-4-9 126.32946675 3-1-5 110.63438976 3-1-6 133.58558920 3-4-9 127.59176485
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4-2-5 110.63438976 4-2-7 133.58558920 4-3-8 127.59176485 5-1-6 115.78002104
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5-2-7 115.78002104
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 443
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NUMBER OF SYMMETRY AOS: 390
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NUMBER OF CONTRACTIONS: 322 ( 111A1 + 57B1 + 103B2 + 51A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.10822978
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Eigenvalues of metric
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1 0.151E-04 0.254E-04 0.480E-04 0.622E-04 0.115E-03 0.240E-03 0.428E-03 0.561E-03
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2 0.146E-02 0.290E-02 0.310E-02 0.465E-02 0.576E-02 0.962E-02 0.146E-01 0.162E-01
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3 0.388E-05 0.582E-05 0.939E-05 0.136E-04 0.243E-04 0.619E-04 0.897E-04 0.125E-03
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4 0.280E-03 0.195E-02 0.224E-02 0.266E-02 0.363E-02 0.418E-02 0.696E-02 0.744E-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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2044.985 MB (compressed) written to integral file ( 61.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 345495793. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 415286534. AND WROTE 341365129. INTEGRALS IN 983 RECORDS. CPU TIME: 6.46 SEC, REAL TIME: 8.61 SEC
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SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.93 SEC, REAL TIME: 5.11 SEC
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FILE SIZES: FILE 1: 2077.4 MBYTE, FILE 4: 4123.0 MBYTE, TOTAL: 6200.4 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 1727.10 500 700 610 900 950 970 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 20.08 500 610 700 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 * 29.06 28.94 0.02
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REAL TIME * 34.28 SEC
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DISK USED * 5.79 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: 15 ( 9 0 6 0 )
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Number of active orbitals: 6 ( 1 3 0 2 )
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Number of external orbitals: 301 ( 101 54 97 49 )
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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: 56 (104 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=4
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Number of states: 1
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Number of CSFs: 48 (60 determinants, 225 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (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: 1861 ( 9 closed/active, 1491 closed/virtual, 0 active/active, 361 active/virtual )
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Total number of variables: 2025
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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 3 4 0 -228.65174320 -228.65174320 -0.00000000 0.00000000 0.00000000 0.00000000 0.69E-10 3.78
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.77E-11)
|
||
|
|
Final energy: -228.65174320
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 5 1 s 0.99861
|
||
|
|
2.1 2.00000 0.00000 1 1 s 1.00053
|
||
|
|
3.1 2.00000 0.00000 3 1 s 1.00066
|
||
|
|
4.1 2.00000 0.00000 1 2 s 0.38378 3 4 s -0.31019 5 2 s 0.79527
|
||
|
|
5.1 2.00000 0.00000 1 2 s 0.31929 1 1 pz 0.30326 3 2 s 0.76873 5 2 s -0.33170
|
||
|
|
6.1 2.00000 0.00000 1 2 s -0.60906 1 1 py -0.26477 3 2 s 0.33389 3 1 pz 0.34381
|
||
|
|
3 1 py -0.27848 6 1 s -0.50917 6 3 s 0.28066 8 1 s 0.26177
|
||
|
|
7.1 2.00000 0.00000 1 1 py 0.44807 3 1 pz 0.36777 5 1 pz -0.41839 6 1 s 0.43166
|
||
|
|
8 1 s 0.43471
|
||
|
|
8.1 2.00000 0.00000 3 1 pz 0.34211 3 1 py 0.52720 5 1 pz 0.60859 8 1 s 0.54582
|
||
|
|
8 3 s -0.26583
|
||
|
|
9.1 2.00000 0.00000 1 1 pz 0.54303 3 1 pz -0.32363 3 1 py 0.63266 5 1 pz -0.38059
|
||
|
|
6 1 s -0.41907
|
||
|
|
10.1 1.00000 0.00000 1 4 s 0.69585 1 5 s 0.85604 1 3 py 0.44654 1 4 pz -0.34974
|
||
|
|
1 4 py 0.43976 3 4 s 0.51614 3 5 s 1.05894 3 3 pz 0.39125
|
||
|
|
3 3 py 0.25419 3 4 pz 0.35451 3 4 py 0.28817 5 5 s 0.44555
|
||
|
|
6 3 s -1.07382 6 4 s -1.18844 8 3 s -0.86827 8 4 s -0.96527
|
||
|
|
1.2 1.00000 0.00000 1 1 px 0.40979 5 1 px 0.73031
|
||
|
|
2.2 1.00000 0.00000 3 1 px 0.70072 5 1 px -0.46772
|
||
|
|
3.2 1.00000 0.00000 1 1 px 0.94102 3 1 px -0.56843 5 1 px -0.51071
|
||
|
|
1.3 2.00000 0.00000 1 1 s 1.00092
|
||
|
|
2.3 2.00000 0.00000 3 1 s 1.00024
|
||
|
|
3.3 2.00000 0.00000 1 2 s 0.78809 3 2 s 0.39813 5 1 py 0.32651 6 1 s 0.30575
|
||
|
|
6 3 s -0.27804
|
||
|
|
4.3 2.00000 0.00000 1 1 pz 0.51247 3 2 s 0.57051 3 1 py 0.25361 5 1 py -0.44272
|
||
|
|
8 1 s 0.39665 8 3 s -0.27670
|
||
|
|
5.3 2.00000 0.00000 1 4 s 0.27035 1 5 s 0.31396 1 1 py 0.62274 3 5 s -0.38166
|
||
|
|
5 1 py -0.47687 6 1 s 0.65897 6 3 s -0.43650 8 1 s -0.28956
|
||
|
|
6.3 2.00000 0.00000 1 1 py 0.29057 1 1 pz -0.48094 3 4 s 0.33919 3 5 s 0.32471
|
||
|
|
3 1 pz 0.64721 6 1 s 0.33287 8 1 s 0.65045 8 3 s -0.40491
|
||
|
|
1.4 1.00000 0.00000 1 1 px 0.77171 3 1 px 0.48074
|
||
|
|
2.4 1.00000 0.00000 1 1 px -0.70518 3 1 px 1.05042
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
0 220 20 0.96306789
|
||
|
|
0 222 00 -0.14433171
|
||
|
|
0 2ba ab -0.08894352
|
||
|
|
0 2ab ba -0.08894352
|
||
|
|
0 200 22 -0.07725551
|
||
|
|
0 220 02 -0.07618568
|
||
|
|
0 202 20 -0.06669708
|
||
|
|
|
||
|
|
Energy: -228.75412464
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
a 220 a0 0.96725440
|
||
|
|
a 200 2a 0.10381075
|
||
|
|
a a2a b0 0.08893148
|
||
|
|
a 200 a2 -0.08378108
|
||
|
|
a 202 a0 -0.08148667
|
||
|
|
a 220 0a -0.07825417
|
||
|
|
a 2ab 0a 0.07017873
|
||
|
|
a b2a a0 -0.06774807
|
||
|
|
a 022 a0 -0.05394825
|
||
|
|
|
||
|
|
Energy: -228.54936176
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -228.754124640677
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 229.00713269
|
||
|
|
One electron energy -630.60673725
|
||
|
|
Two electron energy 240.74438283
|
||
|
|
Virial ratio 1.99889520
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.39912954
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.01441967
|
||
|
|
|
||
|
|
Results for state 1.4
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.4 Energy -228.549361761991
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 227.81676460
|
||
|
|
One electron energy -623.88362238
|
||
|
|
Two electron energy 234.22603084
|
||
|
|
Virial ratio 2.00321573
|
||
|
|
|
||
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.23125260
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.58774699
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> 0.399129544914 au = 1.014419668762 Debye
|
||
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.231252604053 au = -0.587746993408 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -20.67993 5 1 s 0.99861
|
||
|
|
2.1 2.00000 -11.35039 1 1 s 1.00053
|
||
|
|
3.1 2.00000 -11.28358 3 1 s 1.00066
|
||
|
|
4.1 2.00000 -1.51517 1 2 s 0.38378 3 4 s -0.31019 5 2 s 0.79527
|
||
|
|
5.1 2.00000 -1.14147 1 2 s 0.31929 1 1 pz 0.30326 3 2 s 0.76873 5 2 s -0.33170
|
||
|
|
6.1 2.00000 -0.83352 1 2 s -0.60906 1 1 py -0.26477 3 2 s 0.33389 3 1 pz 0.34381
|
||
|
|
3 1 py -0.27848 6 1 s -0.50917 6 3 s 0.28066 8 1 s 0.26177
|
||
|
|
7.1 2.00000 -0.79209 1 1 py 0.44807 3 1 pz 0.36777 5 1 pz -0.41839 6 1 s 0.43166
|
||
|
|
8 1 s 0.43471
|
||
|
|
8.1 2.00000 -0.61627 3 1 pz 0.34211 3 1 py 0.52720 5 1 pz 0.60859 8 1 s 0.54582
|
||
|
|
8 3 s -0.26583
|
||
|
|
9.1 2.00000 -0.59495 1 1 pz 0.54303 3 1 pz -0.32363 3 1 py 0.63266 5 1 pz -0.38059
|
||
|
|
6 1 s -0.41907
|
||
|
|
10.1 0.50001 0.00846 1 4 s 0.69585 1 5 s 0.85604 1 3 py 0.44654 1 4 pz -0.34974
|
||
|
|
1 4 py 0.43976 3 4 s 0.51614 3 5 s 1.05894 3 3 pz 0.39125
|
||
|
|
3 3 py 0.25419 3 4 pz 0.35451 3 4 py 0.28817 5 5 s 0.44555
|
||
|
|
6 3 s -1.07382 6 4 s -1.18844 8 3 s -0.86827 8 4 s -0.96527
|
||
|
|
1.2 1.98096 -0.67686 1 1 px 0.40979 5 1 px 0.73031
|
||
|
|
2.2 1.94352 -0.43549 3 1 px 0.70072 5 1 px -0.46772
|
||
|
|
3.2 0.06684 0.14947 1 1 px 0.94102 3 1 px -0.56843 5 1 px -0.51071
|
||
|
|
1.3 2.00000 -11.35042 1 1 s 1.00092
|
||
|
|
2.3 2.00000 -11.28258 3 1 s 1.00024
|
||
|
|
3.3 2.00000 -1.06021 1 2 s 0.78809 3 2 s 0.39813 5 1 py 0.32651 6 1 s 0.30575
|
||
|
|
6 3 s -0.27804
|
||
|
|
4.3 2.00000 -0.86132 1 1 pz 0.51247 3 2 s 0.57051 3 1 py 0.25361 5 1 py -0.44272
|
||
|
|
8 1 s 0.39665 8 3 s -0.27670
|
||
|
|
5.3 2.00000 -0.66148 1 4 s 0.27035 1 5 s 0.31396 1 1 py 0.62274 3 5 s -0.38166
|
||
|
|
5 1 py -0.47687 6 1 s 0.65897 6 3 s -0.43650 8 1 s -0.28956
|
||
|
|
6.3 2.00000 -0.62959 1 1 py 0.29057 1 1 pz -0.48094 3 4 s 0.33919 3 5 s 0.32471
|
||
|
|
3 1 pz 0.64721 6 1 s 0.33287 8 1 s 0.65045 8 3 s -0.40491
|
||
|
|
1.4 1.45530 -0.29613 1 1 px 0.77171 3 1 px 0.48074
|
||
|
|
2.4 0.05337 0.24680 1 1 px -0.70518 3 1 px 1.05042
|
||
|
|
|
||
|
|
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
|
||
|
|
=============================
|
||
|
|
|
||
|
|
0 220 20 0.96306789
|
||
|
|
0 222 00 -0.14433171
|
||
|
|
0 2ab ba -0.08894352
|
||
|
|
0 2ba ab -0.08894352
|
||
|
|
0 200 22 -0.07725551
|
||
|
|
0 220 02 -0.07618568
|
||
|
|
0 202 20 -0.06669708
|
||
|
|
|
||
|
|
Energy: -228.75412464
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
a 220 a0 0.96725440
|
||
|
|
a 200 2a 0.10381075
|
||
|
|
a a2a b0 0.08893148
|
||
|
|
a 200 a2 -0.08378108
|
||
|
|
a 202 a0 -0.08148667
|
||
|
|
a 220 0a -0.07825417
|
||
|
|
a 2ab 0a 0.07017873
|
||
|
|
a b2a a0 -0.06774807
|
||
|
|
a 022 a0 -0.05394825
|
||
|
|
|
||
|
|
Energy: -228.54936176
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1798.49 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 35.87 6.81 28.94 0.02
|
||
|
|
REAL TIME * 41.76 SEC
|
||
|
|
DISK USED * 5.79 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: 36
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 50 conf 56 CSFs
|
||
|
|
N elec internal: 6351 conf 12775 CSFs
|
||
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
||
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
||
|
|
Number of external orbitals: 301 ( 101 54 97 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Valence orbitals related to previous ones by unitary transformation. Operators transformed.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -228.75412464
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-02
|
||
|
|
Number of N-2 electron functions: 256
|
||
|
|
Number of N-1 electron functions: 22860
|
||
|
|
|
||
|
|
Number of internal configurations: 3598
|
||
|
|
Number of singly external configurations: 1556463
|
||
|
|
Number of doubly external configurations: 2942415
|
||
|
|
Total number of contracted configurations: 4502476
|
||
|
|
Total number of uncontracted configurations: 194880740
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.16D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.10822978
|
||
|
|
Core energy: -266.30311384
|
||
|
|
Zeroth-order valence energy: -18.10953320
|
||
|
|
Zeroth-order total energy: -123.30441726
|
||
|
|
First-order energy: -105.44970738
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.04 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408310 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 1.05487835 -0.01646351 -228.77058815 -0.01646351 -0.79012796 0.55D-01 0.16D+00 1.74
|
||
|
|
2 1 1 1.20882473 -0.83357072 -229.58769536 -0.81710721 0.00426359 0.41D-03 0.44D-03 3.24
|
||
|
|
3 1 1 1.20003513 -0.83266630 -229.58679094 0.00090442 -0.00091603 0.61D-05 0.36D-05 4.74
|
||
|
|
4 1 1 1.20056683 -0.83284213 -229.58696677 -0.00017583 0.00007646 0.94D-07 0.57D-07 6.24
|
||
|
|
5 1 1 1.20052825 -0.83283077 -229.58695542 0.00001136 -0.00000996 0.17D-08 0.90D-09 7.74
|
||
|
|
6 1 1 1.20053283 -0.83283215 -229.58695679 -0.00000138 0.00000107 0.31D-10 0.17D-10 9.24
|
||
|
|
7 1 1 1.20053233 -0.83283200 -229.58695664 0.00000015 -0.00000014 0.63D-12 0.32D-12 10.73
|
||
|
|
8 1 1 1.20053240 -0.83283202 -229.58695666 -0.00000002 0.00000002 0.13D-13 0.68D-14 12.22
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.20053240 -0.77267230 -229.52679694
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00259974 0.00121464
|
||
|
|
Space S -0.12658948 0.05017752
|
||
|
|
Space P -0.64348308 0.14914023
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.5%
|
||
|
|
S 10.6% 5.7%
|
||
|
|
P 0.3% 62.4% 4.7%
|
||
|
|
|
||
|
|
Initialization: 10.6%
|
||
|
|
Other: 3.3%
|
||
|
|
|
||
|
|
Total CPU: 12.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00121464 gnorms= 0.05017752 gnormp= 0.14914023 gnorm= 1.20053240
|
||
|
|
ecorri= -0.00259974 ecorrs= -0.12658948 ecorrp= -0.64348308 ecorr= -0.83283202
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222220220222220 0.9630679
|
||
|
|
2222220222222200 -0.1443317
|
||
|
|
22222202/\2222/\ 0.1349345
|
||
|
|
2222220200222222 -0.0772554
|
||
|
|
2222220220222202 -0.0761856
|
||
|
|
22222202//2222\\ 0.0743958
|
||
|
|
2222220/2/2222\\ 0.0702427
|
||
|
|
2222220202222220 -0.0666972
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00121464 -0.00259974 0.82722770
|
||
|
|
Singles 0.05017752 -0.12658948 -0.27289129
|
||
|
|
Pairs 0.14914023 -0.64348308 -1.38716844
|
||
|
|
Total 1.20053240 -0.77267230 -0.83283202
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -228.75412464
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 229.18136827
|
||
|
|
One electron energy -629.42089088
|
||
|
|
Two electron energy 238.72570444
|
||
|
|
Virial quotient -1.00176973
|
||
|
|
Correlation energy -0.83283202
|
||
|
|
!RSPT2 STATE 1.1 Energy -229.586956662313
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34968376
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.88874926
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -229.459477231584
|
||
|
|
|
||
|
|
Correlation energy -0.84679863
|
||
|
|
!RSPT3 STATE 1.1 Energy -229.600923271503
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1798.49 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 82.82 46.94 6.81 28.94 0.02
|
||
|
|
REAL TIME * 90.10 SEC
|
||
|
|
DISK USED * 5.79 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 4 Triplet
|
||
|
|
Number of electrons: 36
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 90
|
||
|
|
|
||
|
|
Reference space: 24 conf 48 CSFs
|
||
|
|
N elec internal: 5361 conf 17309 CSFs
|
||
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
||
|
|
N-2 el internal: 2074 conf 27524 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
||
|
|
Number of external orbitals: 301 ( 101 54 97 49 )
|
||
|
|
|
||
|
|
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: 7
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -228.54936176
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.78D-03
|
||
|
|
Number of N-2 electron functions: 255
|
||
|
|
Number of N-1 electron functions: 34219
|
||
|
|
|
||
|
|
Number of internal configurations: 4418
|
||
|
|
Number of singly external configurations: 2241565
|
||
|
|
Number of doubly external configurations: 2929801
|
||
|
|
Total number of contracted configurations: 5175784
|
||
|
|
Total number of uncontracted configurations: 334216089
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.16D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.10822978
|
||
|
|
Core energy: -266.30311384
|
||
|
|
Zeroth-order valence energy: -21.92256596
|
||
|
|
Zeroth-order total energy: -127.11745003
|
||
|
|
First-order energy: -101.43191174
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.05 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 478987 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 1.05896498 -0.01768949 -228.56705126 -0.01768949 -0.74114054 0.59D-01 0.14D+00 0.73
|
||
|
|
2 1 1 1.19874697 -0.81488016 -229.36424192 -0.79719067 -0.00117706 0.12D-03 0.19D-03 2.80
|
||
|
|
3 1 1 1.20445309 -0.81739637 -229.36675814 -0.00251621 -0.00034248 0.14D-05 0.61D-06 4.87
|
||
|
|
4 1 1 1.20474578 -0.81748801 -229.36684977 -0.00009163 -0.00001536 0.17D-07 0.12D-07 6.94
|
||
|
|
5 1 1 1.20476136 -0.81749273 -229.36685449 -0.00000472 -0.00000222 0.55D-09 0.17D-09 9.01
|
||
|
|
6 1 1 1.20476283 -0.81749317 -229.36685493 -0.00000044 -0.00000019 0.12D-10 0.63D-11 11.08
|
||
|
|
7 1 1 1.20476301 -0.81749322 -229.36685498 -0.00000005 -0.00000002 0.45D-12 0.14D-12 13.15
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.20476301 -0.75606432 -229.30542608
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00428956 0.00203947
|
||
|
|
Space S -0.14077726 0.05970116
|
||
|
|
Space P -0.61099749 0.14302238
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.0%
|
||
|
|
S 10.0% 10.1%
|
||
|
|
P 0.2% 69.1% 3.7%
|
||
|
|
|
||
|
|
Initialization: 1.4%
|
||
|
|
Other: 2.4%
|
||
|
|
|
||
|
|
Total CPU: 13.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00203947 gnorms= 0.05970116 gnormp= 0.14302238 gnorm= 1.20476301
|
||
|
|
ecorri= -0.00428956 ecorrs= -0.14077726 ecorrp= -0.61099749 ecorr= -0.81749322
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222/2202222/0 0.9672544
|
||
|
|
222222/20022222/ 0.1038108
|
||
|
|
222222//2/2222\0 0.1026895
|
||
|
|
222222/2002222/2 -0.0837809
|
||
|
|
222222/2022222/0 -0.0814867
|
||
|
|
222222/22022220/ -0.0782543
|
||
|
|
222222/2/\22220/ 0.0767588
|
||
|
|
222222/0222222/0 -0.0539481
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00203947 -0.00428956 0.80821702
|
||
|
|
Singles 0.05970116 -0.14077726 -0.30443033
|
||
|
|
Pairs 0.14302238 -0.61099747 -1.32127991
|
||
|
|
Total 1.20476301 -0.75606429 -0.81749322
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -228.54936176
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 228.65011026
|
||
|
|
One electron energy -624.20691978
|
||
|
|
Two electron energy 233.73183503
|
||
|
|
Virial quotient -1.00313468
|
||
|
|
Correlation energy -0.81749322
|
||
|
|
!RSPT2 STATE 1.4 Energy -229.366854979743
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.22027938
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.55985767
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -229.239483133543
|
||
|
|
|
||
|
|
Correlation energy -0.83143271
|
||
|
|
!RSPT3 STATE 1.4 Energy -229.380794470386
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1798.49 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 141.61 58.79 46.94 6.81 28.94 0.02
|
||
|
|
REAL TIME * 150.25 SEC
|
||
|
|
DISK USED * 5.79 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: 36
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 50 conf 56 CSFs
|
||
|
|
N elec internal: 6351 conf 12775 CSFs
|
||
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
||
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
||
|
|
Number of external orbitals: 301 ( 101 54 97 49 )
|
||
|
|
|
||
|
|
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: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -228.75412464
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-02
|
||
|
|
Number of N-2 electron functions: 256
|
||
|
|
Number of N-1 electron functions: 22860
|
||
|
|
|
||
|
|
Number of internal configurations: 3598
|
||
|
|
Number of singly external configurations: 1556463
|
||
|
|
Number of doubly external configurations: 2942415
|
||
|
|
Total number of contracted configurations: 4502476
|
||
|
|
Total number of uncontracted configurations: 194880740
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.16D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.10822978
|
||
|
|
Core energy: -266.30311384
|
||
|
|
Zeroth-order valence energy: -11.67969167
|
||
|
|
Zeroth-order total energy: -116.87457574
|
||
|
|
First-order energy: -111.87954891
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.04 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408310 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 1.05118894 -0.01535668 -228.76948132 -0.01535668 -0.78618391 0.51D-01 0.16D+00 0.64
|
||
|
|
2 1 1 1.20542820 -0.82932486 -229.58344950 -0.81396818 0.00389390 0.28D-03 0.41D-03 2.13
|
||
|
|
3 1 1 1.19678931 -0.82833070 -229.58245534 0.00099416 -0.00083809 0.41D-05 0.27D-05 3.63
|
||
|
|
4 1 1 1.19727688 -0.82849017 -229.58261481 -0.00015948 0.00006574 0.46D-07 0.40D-07 5.12
|
||
|
|
5 1 1 1.19724523 -0.82848083 -229.58260548 0.00000934 -0.00000836 0.78D-09 0.52D-09 6.62
|
||
|
|
6 1 1 1.19724856 -0.82848183 -229.58260647 -0.00000100 0.00000084 0.11D-10 0.95D-11 8.11
|
||
|
|
7 1 1 1.19724824 -0.82848174 -229.58260638 0.00000010 -0.00000010 0.23D-12 0.15D-12 9.60
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.19724824 -0.76930726 -229.52343191
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00254505 0.00115704
|
||
|
|
Space S -0.12390509 0.04738299
|
||
|
|
Space P -0.64285713 0.14870820
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.0%
|
||
|
|
S 11.9% 6.4%
|
||
|
|
P 0.4% 68.0% 5.1%
|
||
|
|
|
||
|
|
Initialization: 2.1%
|
||
|
|
Other: 3.1%
|
||
|
|
|
||
|
|
Total CPU: 9.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00115704 gnorms= 0.04738299 gnormp= 0.14870820 gnorm= 1.19724824
|
||
|
|
ecorri= -0.00254505 ecorrs= -0.12390509 ecorrp= -0.64285713 ecorr= -0.82848174
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222220220222220 0.9630679
|
||
|
|
2222220222222200 -0.1443317
|
||
|
|
22222202/\2222/\ 0.1349345
|
||
|
|
2222220200222222 -0.0772554
|
||
|
|
2222220220222202 -0.0761856
|
||
|
|
22222202//2222\\ 0.0743958
|
||
|
|
2222220/2/2222\\ 0.0702427
|
||
|
|
2222220202222220 -0.0666972
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00115704 -0.00254505 0.82300014
|
||
|
|
Singles 0.04738299 -0.12390509 -0.26687153
|
||
|
|
Pairs 0.14870820 -0.64285714 -1.38461034
|
||
|
|
Total 1.19724824 -0.76930728 -0.82848174
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -228.75412464
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 229.22512490
|
||
|
|
One electron energy -629.54614341
|
||
|
|
Two electron energy 238.85530726
|
||
|
|
Virial quotient -1.00155952
|
||
|
|
Correlation energy -0.82848174
|
||
|
|
!RSPT2 STATE 1.1 Energy -229.582606376719
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35738222
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.90831550
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -229.461161851355
|
||
|
|
|
||
|
|
Correlation energy -0.84649909
|
||
|
|
!RSPT3 STATE 1.1 Energy -229.600623729442
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1798.49 500 700 610 900 950 970 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 20.08 500 610 700 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 * 185.86 44.25 58.79 46.94 6.81 28.94 0.02
|
||
|
|
REAL TIME * 195.65 SEC
|
||
|
|
DISK USED * 5.79 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
IPEA shift= 0.25
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 4 Triplet
|
||
|
|
Number of electrons: 36
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 90
|
||
|
|
|
||
|
|
Reference space: 24 conf 48 CSFs
|
||
|
|
N elec internal: 5361 conf 17309 CSFs
|
||
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
||
|
|
N-2 el internal: 2074 conf 27524 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
||
|
|
Number of external orbitals: 301 ( 101 54 97 49 )
|
||
|
|
|
||
|
|
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: 7
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -228.54936176
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.78D-03
|
||
|
|
Number of N-2 electron functions: 255
|
||
|
|
Number of N-1 electron functions: 34219
|
||
|
|
|
||
|
|
Number of internal configurations: 4418
|
||
|
|
Number of singly external configurations: 2241565
|
||
|
|
Number of doubly external configurations: 2929801
|
||
|
|
Total number of contracted configurations: 5175784
|
||
|
|
Total number of uncontracted configurations: 334216089
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.16D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.10822978
|
||
|
|
Core energy: -266.30311384
|
||
|
|
Zeroth-order valence energy: -15.71796717
|
||
|
|
Zeroth-order total energy: -120.91285123
|
||
|
|
First-order energy: -107.63651053
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.04 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 478987 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 1.05252323 -0.01575697 -228.56511873 -0.01575697 -0.73325758 0.53D-01 0.14D+00 0.73
|
||
|
|
2 1 1 1.19024061 -0.80427419 -229.35363596 -0.78851722 -0.00110048 0.83D-04 0.17D-03 2.79
|
||
|
|
3 1 1 1.19581946 -0.80669114 -229.35605290 -0.00241695 -0.00030737 0.74D-06 0.44D-06 4.86
|
||
|
|
4 1 1 1.19608367 -0.80677330 -229.35613506 -0.00008216 -0.00001341 0.47D-08 0.48D-08 6.93
|
||
|
|
5 1 1 1.19609545 -0.80677685 -229.35613862 -0.00000356 -0.00000172 0.77D-10 0.39D-10 8.98
|
||
|
|
6 1 1 1.19609632 -0.80677711 -229.35613887 -0.00000026 -0.00000013 0.80D-12 0.71D-12 11.03
|
||
|
|
7 1 1 1.19609639 -0.80677713 -229.35613889 -0.00000002 -0.00000001 0.16D-13 0.85D-14 13.08
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.19609639 -0.74794821 -229.29730998
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00410827 0.00184103
|
||
|
|
Space S -0.13521821 0.05321452
|
||
|
|
Space P -0.60862173 0.14104084
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.0%
|
||
|
|
S 10.2% 10.3%
|
||
|
|
P 0.2% 69.0% 3.4%
|
||
|
|
|
||
|
|
Initialization: 1.4%
|
||
|
|
Other: 2.6%
|
||
|
|
|
||
|
|
Total CPU: 13.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00184103 gnorms= 0.05321452 gnormp= 0.14104084 gnorm= 1.19609639
|
||
|
|
ecorri= -0.00410827 ecorrs= -0.13521821 ecorrp= -0.60862173 ecorr= -0.80677713
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222/2202222/0 0.9672544
|
||
|
|
222222/20022222/ 0.1038108
|
||
|
|
222222//2/2222\0 0.1026895
|
||
|
|
222222/2002222/2 -0.0837809
|
||
|
|
222222/2022222/0 -0.0814867
|
||
|
|
222222/22022220/ -0.0782543
|
||
|
|
222222/2/\22220/ 0.0767588
|
||
|
|
222222/0222222/0 -0.0539481
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00184103 -0.00410827 0.79791430
|
||
|
|
Singles 0.05321452 -0.13521821 -0.29170725
|
||
|
|
Pairs 0.14104084 -0.60862171 -1.31298417
|
||
|
|
Total 1.19609639 -0.74794819 -0.80677713
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -228.54936176
|
||
|
|
Nuclear energy 161.10822978
|
||
|
|
Kinetic energy 228.60396489
|
||
|
|
One electron energy -624.10140509
|
||
|
|
Two electron energy 233.63703642
|
||
|
|
Virial quotient -1.00329029
|
||
|
|
Correlation energy -0.80677713
|
||
|
|
!RSPT2 STATE 1.4 Energy -229.356138893243
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.22118120
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.56214971
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -229.242466211928
|
||
|
|
|
||
|
|
Correlation energy -0.82901973
|
||
|
|
!RSPT3 STATE 1.4 Energy -229.378381495481
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1798.49 500 700 610 900 950 970 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 20.08 500 610 700 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 * 244.50 58.64 44.25 58.79 46.94 6.81 28.94 0.02
|
||
|
|
REAL TIME * 255.64 SEC
|
||
|
|
DISK USED * 5.79 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -229.378381495481
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-229.37838150 -229.60062373 -229.38079447 -229.60092327 -228.54936176
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|