1668 lines
71 KiB
Plaintext
1668 lines
71 KiB
Plaintext
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Working directory : /state/partition3/1195301/molpro.1xYzP4sLyk/
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Global scratch directory : /state/partition3/1195301/molpro.1xYzP4sLyk/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition3/1195301/molpro.1xYzP4sLyk/
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id : irsamc
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Nodes nprocs
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compute-14-3.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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***,thiophene, CASPT3(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation
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memory,2000,m
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file,2,thiophene_sa3cas5_avtz_a1.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 2.33342542 -0.09858421
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C 0.00000000 -2.33342542 -0.09858421
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C 0.00000000 1.34371718 -2.48297725
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C 0.00000000 -1.34371718 -2.48297725
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S 0.00000000 0.00000000 2.17250692
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H 0.00000000 4.29028016 0.44577296
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H 0.00000000 -4.29028016 0.44577296
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H 0.00000000 2.48760051 -4.16768392
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H 0.00000000 -2.48760051 -4.16768392}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,2
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closed,11,1,7,0
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wf,44,1,0
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state,3
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canonical
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print,orbitals,civector}
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{RS3,shift=0.4
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wf,44,1,0}
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{RS3,shift=0.4
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wf,44,1,0
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state,1,2}
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{RS3,shift=0.4
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wf,44,1,0
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state,1,3}
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{RS3,shift=0.4,ipea=0.25
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wf,44,1,0}
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{RS3,shift=0.4,ipea=0.25
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wf,44,1,0
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state,1,2}
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{RS3,shift=0.4,ipea=0.25
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wf,44,1,0
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state,1,3}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 * thiophene, CASPT3(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation
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64 bit serial version DATE: 14-Jan-22 TIME: 14:43:27
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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 thiophene_sa3cas5_avtz_a1.wfu assigned. Implementation=df Size= 20.12 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 = 44.00000000
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_PROGRAM = RS3
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_DMZ = 0.10562192
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.28288442
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_HOMO = 1.40000000
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_EHOMO = -0.32520569
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_LUMO = 4.20000000
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_ELUMO = 0.12596422
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_EMP2 = -551.91625847
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_EMP3 = -551.94020685
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_ENERGC(1:3) = -552.08247479 -551.86020024 -551.78633330
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_ENERGR = -551.11962538
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_ENERGU = -551.84701966
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_ENERGY = -551.94020685
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_ENERGY_METHOD = RS3
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -551.24780183
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_ENUC = 202.70065094
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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 = -551.78633330
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_VERSION = 0.20190010D+07
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_DATE = 11-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/THIOPHENE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:56:30
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 1.70651707 1.70651707 1.70651707
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -3.66244872 -3.66244872 -3.66244872
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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 20.12 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.47 SEC
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DISK USED * 31.60 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 S S aug-cc-pVTZ selected for orbital group 2
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Library entry S P aug-cc-pVTZ selected for orbital group 2
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Library entry S D aug-cc-pVTZ selected for orbital group 2
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Library entry S 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 2.333425420 -0.098584210
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2 C 6.00 0.000000000 -2.333425420 -0.098584210
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3 C 6.00 0.000000000 1.343717180 -2.482977250
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4 C 6.00 0.000000000 -1.343717180 -2.482977250
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5 S 16.00 0.000000000 0.000000000 2.172506920
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6 H 1.00 0.000000000 4.290280160 0.445772960
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7 H 1.00 0.000000000 -4.290280160 0.445772960
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8 H 1.00 0.000000000 2.487600510 -4.167683920
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9 H 1.00 0.000000000 -2.487600510 -4.167683920
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Bond lengths in Bohr (Angstrom)
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1-3 2.581637575 1-5 3.256183212 1-6 2.031158586 2-4 2.581637575 2-5 3.256183212
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( 1.366143772) ( 1.723097950) ( 1.074842836) ( 1.366143772) ( 1.723097950)
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2-7 2.031158586 3-4 2.687434360 3-8 2.036346149 4-9 2.036346149
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( 1.074842836) ( 1.422129019) ( 1.077587975) ( 1.077587975)
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Bond angles
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1-3-4 112.54224489 1-3-8 123.28200697 1-5-2 91.55120458 2-4-3 112.54224489
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2-4-9 123.28200697 3-1-5 111.68215282 3-1-6 128.08772995 3-4-9 124.17574813
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4-2-5 111.68215282 4-2-7 128.08772995 4-3-8 124.17574813 5-1-6 120.23011723
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5-2-7 120.23011723
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NUCLEAR CHARGE: 44
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NUMBER OF PRIMITIVE AOS: 460
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NUMBER OF SYMMETRY AOS: 407
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NUMBER OF CONTRACTIONS: 326 ( 113A1 + 58B1 + 104B2 + 51A2 )
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NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 8 ( 4A1 + 1B1 + 3B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 202.70065094
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Eigenvalues of metric
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1 0.148E-04 0.207E-04 0.299E-04 0.489E-04 0.679E-04 0.145E-03 0.341E-03 0.362E-03
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2 0.838E-03 0.213E-02 0.357E-02 0.412E-02 0.562E-02 0.775E-02 0.116E-01 0.134E-01
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3 0.463E-05 0.563E-05 0.107E-04 0.109E-04 0.205E-04 0.591E-04 0.887E-04 0.958E-04
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4 0.348E-03 0.124E-02 0.224E-02 0.262E-02 0.317E-02 0.438E-02 0.601E-02 0.698E-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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2137.260 MB (compressed) written to integral file ( 61.4%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 363026605. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999177 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 435425678. AND WROTE 359884100. INTEGRALS IN 1034 RECORDS. CPU TIME: 6.86 SEC, REAL TIME: 9.32 SEC
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SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.52 SEC, REAL TIME: 5.99 SEC
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FILE SIZES: FILE 1: 2169.7 MBYTE, FILE 4: 4336.9 MBYTE, TOTAL: 6506.7 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 1805.70 500 700 610 900 950 970 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 20.12 500 610 700 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 * 32.96 32.83 0.01
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REAL TIME * 39.49 SEC
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DISK USED * 6.08 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: 19 ( 11 1 7 0 )
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Number of active orbitals: 5 ( 0 3 0 2 )
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Number of external orbitals: 302 ( 102 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: 3
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Number of CSFs: 28 (52 determinants, 100 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: 0.33333 0.33333 0.33333
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Number of orbital rotations: 2118 ( 3 closed/active, 1855 closed/virtual, 0 active/active, 260 active/virtual )
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Total number of variables: 2274
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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 4 2 0 -551.24780183 -551.24780183 0.00000000 0.00000000 0.00000000 0.00000000 0.32E-08 4.60
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-09)
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Final energy: -551.24780183
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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 1.00003
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2.1 2.00000 0.00000 1 1 s 0.99932
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3.1 2.00000 0.00000 3 1 s 0.99974
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4.1 2.00000 0.00000 5 2 s 0.99850
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5.1 2.00000 0.00000 5 1 pz 0.99774
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6.1 2.00000 0.00000 1 2 s 0.53695 3 2 s 0.53181 5 3 s 0.42580
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7.1 2.00000 0.00000 1 1 pz 0.28259 3 2 s -0.64180 5 3 s 0.63129
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8.1 2.00000 0.00000 1 2 s 0.55016 1 1 py 0.29300 3 1 pz 0.27753 3 1 py 0.34206
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5 3 s -0.41882 6 1 s 0.51874
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9.1 2.00000 0.00000 1 1 py -0.38391 3 1 pz 0.51785 6 1 s -0.37462 8 1 s -0.54612
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10.1 2.00000 0.00000 1 1 pz -0.37906 1 1 py -0.27492 3 1 py 0.78441 6 1 s -0.44195
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8 1 s 0.36471
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11.1 2.00000 0.00000 1 1 pz -0.36655 3 1 pz 0.32179 5 3 s 0.26176 5 2 pz 0.74961
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8 1 s -0.30867
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1.2 2.00000 0.00000 5 1 px 0.99896
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2.2 1.00000 0.00000 1 1 px 0.45846 3 1 px 0.44170 5 2 px 0.52545
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3.2 1.00000 0.00000 3 1 px -0.57992 5 2 px 0.72588
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4.2 1.00000 0.00000 1 1 px 0.80646 3 1 px -0.42004 5 2 px -0.40777
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1.3 2.00000 0.00000 1 1 s 0.99978
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2.3 2.00000 0.00000 3 1 s 0.99926
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3.3 2.00000 0.00000 5 1 py 0.99490
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4.3 2.00000 0.00000 1 2 s 0.74441 3 2 s 0.48066 6 1 s 0.30221
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5.3 2.00000 0.00000 1 2 s 0.31311 1 1 pz 0.40142 3 2 s -0.53431 5 2 py 0.30671
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6 1 s 0.37137 8 1 s -0.48551 8 3 s 0.32513
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6.3 2.00000 0.00000 1 1 py -0.54724 1 1 pz -0.30728 3 1 pz 0.54320 6 1 s -0.54194
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8 1 s -0.49807 8 3 s 0.32055
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7.3 2.00000 0.00000 1 5 s -0.41626 1 1 py -0.40386 1 1 pz 0.41354 3 5 s 0.58870
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3 1 pz -0.34385 5 2 py 0.58735 6 1 s -0.39530 8 1 s 0.42201
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1.4 1.00000 0.00000 1 1 px 0.75440 3 1 px 0.42709
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2.4 1.00000 0.00000 1 1 px -0.54931 3 1 px 0.95496 3 3 px 0.29045
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CI Coefficients of symmetry 1
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=============================
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220 20 0.96059854 0.02839382 0.04833806
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2ba 20 0.00211416 -0.53256890 -0.33735272
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2ab 20 -0.00211416 0.53256890 0.33735272
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222 00 -0.15869852 -0.19962998 0.51638400
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b2a 20 -0.01709022 0.09467693 -0.35354326
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a2b 20 0.01709022 -0.09467693 0.35354326
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220 ba -0.03510795 0.31320531 -0.23647482
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220 ab 0.03510795 -0.31320531 0.23647482
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202 20 -0.06012339 0.07428014 -0.21529021
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220 02 -0.06671314 0.13540111 -0.15959726
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2aa bb -0.01705838 0.14496593 0.00995418
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2bb aa -0.01705838 0.14496593 0.00995418
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ba2 20 0.00504837 -0.14453157 -0.01725327
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ab2 20 -0.00504837 0.14453157 0.01725327
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200 22 -0.06175537 -0.11254553 0.03126464
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2ab ba 0.06975514 -0.09371169 -0.02962057
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2ba ab 0.06975514 -0.09371169 -0.02962057
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202 ba -0.00125583 -0.00641038 0.09102165
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202 ab 0.00125583 0.00641038 -0.09102165
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022 20 -0.03666878 0.04119915 -0.07840107
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b2a ba 0.01145467 0.01623353 -0.07715212
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a2b ab 0.01145467 0.01623353 -0.07715212
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b2b aa 0.05204852 -0.06805785 0.04133985
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a2a bb 0.05204852 -0.06805785 0.04133985
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a2b ba -0.06350319 0.05182432 0.03581227
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b2a ab -0.06350319 0.05182432 0.03581227
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2ba 02 0.00015845 0.05921481 0.00289114
|
|
2ab 02 -0.00015845 -0.05921481 -0.00289114
|
|
ab0 22 -0.04156901 -0.05419357 0.05573753
|
|
ba0 22 0.04156901 0.05419357 -0.05573753
|
|
2ba ba -0.05269676 -0.05125424 0.01966639
|
|
2ab ab -0.05269676 -0.05125424 0.01966639
|
|
|
|
Energy: -551.42419760 -551.19958251 -551.11962538
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -551.424197598497
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.33062473
|
|
One electron energy -1159.25204486
|
|
Two electron energy 405.12719632
|
|
Virial ratio 2.00016972
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.42272831
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.07439783
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -551.199582512905
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.58739860
|
|
One electron energy -1158.52010225
|
|
Two electron energy 404.61986880
|
|
Virial ratio 1.99929691
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.30197304
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.76748864
|
|
|
|
Results for state 3.1
|
|
=====================
|
|
!MCSCF STATE 3.1 Energy -551.119625381096
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.61543169
|
|
One electron energy -1158.08779516
|
|
Two electron energy 404.26751884
|
|
Virial ratio 1.99910117
|
|
|
|
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 0.14414826
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.36636433
|
|
|
|
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> -0.422728312766 au = -1.074397825159 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> -0.301973039622 au = -0.767488638042 Debye
|
|
!MCSCF expec <3.1|DMZ|3.1> 0.144148259267 au = 0.366364332788 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> 0.848854656787 au = 2.157432018597 Debye
|
|
!MCSCF trans <1.1|DMZ|3.1> 1.392801841783 au = 3.539917305039 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -91.99928 5 1 s 1.00003
|
|
2.1 2.00000 -11.24291 1 1 s 0.99932
|
|
3.1 2.00000 -11.22835 3 1 s 0.99974
|
|
4.1 2.00000 -8.99937 5 2 s 0.99850
|
|
5.1 2.00000 -6.67952 5 1 pz 0.99774
|
|
6.1 2.00000 -1.17108 1 2 s 0.53695 3 2 s 0.53181 5 3 s 0.42580
|
|
7.1 2.00000 -0.98498 1 1 pz 0.28259 3 2 s -0.64180 5 3 s 0.63129
|
|
8.1 2.00000 -0.76502 1 2 s 0.55016 1 1 py 0.29300 3 1 pz 0.27753 3 1 py 0.34206
|
|
5 3 s -0.41882 6 1 s 0.51874
|
|
9.1 2.00000 -0.69558 1 1 py -0.38391 3 1 pz 0.51785 6 1 s -0.37462 8 1 s -0.54612
|
|
10.1 2.00000 -0.54657 1 1 pz -0.37906 1 1 py -0.27492 3 1 py 0.78441 6 1 s -0.44195
|
|
8 1 s 0.36471
|
|
11.1 2.00000 -0.48017 1 1 pz -0.36655 3 1 pz 0.32179 5 3 s 0.26176 5 2 pz 0.74961
|
|
8 1 s -0.30867
|
|
1.2 2.00000 -6.67901 5 1 px 0.99896
|
|
2.2 1.85777 -0.49233 1 1 px 0.45846 3 1 px 0.44170 5 2 px 0.52545
|
|
3.2 1.61804 -0.30908 3 1 px -0.57992 5 2 px 0.72588
|
|
4.2 0.71622 0.03971 1 1 px 0.80646 3 1 px -0.42004 5 2 px -0.40777
|
|
1.3 2.00000 -11.24292 1 1 s 0.99978
|
|
2.3 2.00000 -11.22732 3 1 s 0.99926
|
|
3.3 2.00000 -6.68013 5 1 py 0.99490
|
|
4.3 2.00000 -0.97971 1 2 s 0.74441 3 2 s 0.48066 6 1 s 0.30221
|
|
5.3 2.00000 -0.74775 1 2 s 0.31311 1 1 pz 0.40142 3 2 s -0.53431 5 2 py 0.30671
|
|
6 1 s 0.37137 8 1 s -0.48551 8 3 s 0.32513
|
|
6.3 2.00000 -0.57202 1 1 py -0.54724 1 1 pz -0.30728 3 1 pz 0.54320 6 1 s -0.54194
|
|
8 1 s -0.49807 8 3 s 0.32055
|
|
7.3 2.00000 -0.52633 1 5 s -0.41626 1 1 py -0.40386 1 1 pz 0.41354 3 5 s 0.58870
|
|
3 1 pz -0.34385 5 2 py 0.58735 6 1 s -0.39530 8 1 s 0.42201
|
|
1.4 1.58254 -0.27596 1 1 px 0.75440 3 1 px 0.42709
|
|
2.4 0.22542 0.21267 1 1 px -0.54931 3 1 px 0.95496 3 3 px 0.29045
|
|
|
|
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
|
|
=============================
|
|
|
|
220 20 0.96059854 0.02839382 0.04833806
|
|
2ba 20 0.00211416 -0.53256890 -0.33735272
|
|
2ab 20 -0.00211416 0.53256890 0.33735272
|
|
222 00 -0.15869852 -0.19962998 0.51638400
|
|
b2a 20 -0.01709022 0.09467693 -0.35354326
|
|
a2b 20 0.01709022 -0.09467693 0.35354326
|
|
220 ab 0.03510795 -0.31320531 0.23647482
|
|
220 ba -0.03510795 0.31320531 -0.23647482
|
|
202 20 -0.06012339 0.07428014 -0.21529021
|
|
220 02 -0.06671314 0.13540111 -0.15959726
|
|
2bb aa -0.01705838 0.14496593 0.00995418
|
|
2aa bb -0.01705838 0.14496593 0.00995418
|
|
ba2 20 0.00504837 -0.14453157 -0.01725327
|
|
ab2 20 -0.00504837 0.14453157 0.01725327
|
|
200 22 -0.06175537 -0.11254553 0.03126464
|
|
2ba ab 0.06975514 -0.09371169 -0.02962057
|
|
2ab ba 0.06975514 -0.09371169 -0.02962057
|
|
202 ba -0.00125583 -0.00641038 0.09102165
|
|
202 ab 0.00125583 0.00641038 -0.09102165
|
|
022 20 -0.03666878 0.04119915 -0.07840107
|
|
b2a ba 0.01145467 0.01623353 -0.07715212
|
|
a2b ab 0.01145467 0.01623353 -0.07715212
|
|
b2b aa 0.05204852 -0.06805785 0.04133985
|
|
a2a bb 0.05204852 -0.06805785 0.04133985
|
|
b2a ab -0.06350319 0.05182432 0.03581227
|
|
a2b ba -0.06350319 0.05182432 0.03581227
|
|
2ba 02 0.00015845 0.05921481 0.00289114
|
|
2ab 02 -0.00015845 -0.05921481 -0.00289114
|
|
ba0 22 0.04156901 0.05419357 -0.05573753
|
|
ab0 22 -0.04156901 -0.05419357 0.05573753
|
|
2ba ba -0.05269676 -0.05125424 0.01966639
|
|
2ab ab -0.05269676 -0.05125424 0.01966639
|
|
|
|
Energy: -551.42419760 -551.19958251 -551.11962538
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 41.22 8.26 32.83 0.01
|
|
REAL TIME * 48.57 SEC
|
|
DISK USED * 6.08 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= 0.40
|
|
|
|
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: 44
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.85 sec, npass= 1 Memory used: 3.61 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -17.13585262
|
|
Zeroth-order total energy: -457.67393952
|
|
First-order energy: -93.75025808
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.40 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.04330945 -0.01732378 -551.44152138 -0.01732378 -0.69074137 0.43D-01 0.16D+00 4.21
|
|
2 1 1 1.20366383 -0.77101429 -552.19521188 -0.75369051 0.00092328 0.49D-04 0.78D-04 4.70
|
|
3 1 1 1.20238950 -0.77080367 -552.19500127 0.00021062 -0.00019858 0.32D-06 0.94D-07 5.19
|
|
4 1 1 1.20245438 -0.77083047 -552.19502807 -0.00002680 0.00000290 0.69D-09 0.11D-08 5.68
|
|
5 1 1 1.20245329 -0.77083003 -552.19502763 0.00000044 -0.00000063 0.87D-11 0.25D-11 6.17
|
|
6 1 1 1.20245344 -0.77083009 -552.19502769 -0.00000006 0.00000001 0.30D-13 0.43D-13 6.66
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.20245344 -0.68984872 -552.11404632
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00202844 0.00092091
|
|
Space S -0.09968634 0.04250447
|
|
Space P -0.58813393 0.15902806
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 2.1% 1.2%
|
|
P 0.5% 26.6% 5.1%
|
|
|
|
Initialization: 61.9%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 6.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00092091 gnorms= 0.04250447 gnormp= 0.15902806 gnorm= 1.20245344
|
|
ecorri= -0.00202844 ecorrs= -0.09968634 ecorrp= -0.58813393 ecorr= -0.77083009
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9605986
|
|
222222222222200 -0.1586984
|
|
2222222/\2222/\ -0.1224520
|
|
222222/2/2222\\ 0.0901507
|
|
222222/2\2222/\ 0.0749576
|
|
222222220222202 -0.0667128
|
|
222222200222222 -0.0617555
|
|
222222202222220 -0.0601232
|
|
222222/\0222222 -0.0587878
|
|
|
|
|
|
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 0.00092091 -0.00202844 0.76629696
|
|
Singles 0.04250447 -0.09968634 -0.22277705
|
|
Pairs 0.15902806 -0.58813393 -1.31435000
|
|
Total 1.20245344 -0.68984871 -0.77083009
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42419760
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.66575463
|
|
One electron energy -1158.72502988
|
|
Two electron energy 403.82935124
|
|
Virial quotient -1.00095941
|
|
Correlation energy -0.77083009
|
|
!RSPT2 STATE 1.1 Energy -552.195027692785
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37483320
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.95266856
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.084181032827
|
|
|
|
Correlation energy -0.79359935
|
|
!RSPT3 STATE 1.1 Energy -552.217796949760
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 61.97 20.75 8.26 32.83 0.01
|
|
REAL TIME * 70.57 SEC
|
|
DISK USED * 6.08 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= 0.40
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -551.19958251
|
|
1 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -16.61146659
|
|
Zeroth-order total energy: -457.14955349
|
|
First-order energy: -94.05002902
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.40 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.05930473 -0.02372189 -551.22330441 -0.02372189 -0.70992000 0.59D-01 0.17D+00 0.24
|
|
2 1 2 1.22663387 -0.80159637 -552.00117889 -0.77787448 0.00025923 0.60D-04 0.68D-04 0.73
|
|
3 1 2 1.22632073 -0.80172531 -552.00130782 -0.00012894 -0.00016852 0.56D-06 0.14D-06 1.22
|
|
4 1 2 1.22638398 -0.80175162 -552.00133413 -0.00002631 0.00000000 0.22D-08 0.27D-08 1.71
|
|
5 1 2 1.22638359 -0.80175147 -552.00133398 0.00000015 -0.00000073 0.53D-10 0.10D-10 2.22
|
|
6 1 2 1.22638387 -0.80175158 -552.00133409 -0.00000011 -0.00000000 0.32D-12 0.41D-12 2.71
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.22638387 -0.71119803 -551.91078054
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00211405 0.00118070
|
|
Space S -0.10923968 0.05905380
|
|
Space P -0.59984429 0.16614936
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.3%
|
|
S 6.3% 3.0%
|
|
P 1.1% 64.6% 12.2%
|
|
|
|
Initialization: 3.7%
|
|
Other: 5.9%
|
|
|
|
Total CPU: 2.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00118070 gnorms= 0.05905380 gnormp= 0.16614936 gnorm= 1.22638387
|
|
ecorri= -0.00211405 ecorrs= -0.10923968 ecorrp= -0.59984429 ecorr= -0.80175158
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/\222220 0.7531662
|
|
2222222202222/\ -0.4429391
|
|
2222222//2222\\ 0.2510884
|
|
222222/\2222220 0.2043988
|
|
222222222222200 -0.1996301
|
|
222222220222202 0.1354011
|
|
222222/2\222220 -0.1338933
|
|
222222/2/2222\\ -0.1178795
|
|
222222200222222 -0.1125456
|
|
2222222/\222202 -0.0837423
|
|
222222/\0222222 -0.0766409
|
|
222222202222220 0.0742800
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00118070 -0.00211405 0.79698511
|
|
Singles 0.05905380 -0.10923968 -0.24629732
|
|
Pairs 0.16614936 -0.59984429 -1.35243936
|
|
Total 1.22638387 -0.71119802 -0.80175158
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.19958251
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.96970224
|
|
One electron energy -1158.12926902
|
|
Two electron energy 403.42728399
|
|
Virial quotient -1.00005731
|
|
Correlation energy -0.80175158
|
|
!RSPT2 STATE 2.1 Energy -552.001334088567
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.28667645
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.72861113
|
|
|
|
!RSPT expec <2.1|H|2.1> -551.856848227747
|
|
|
|
Correlation energy -0.80606006
|
|
!RSPT3 STATE 2.1 Energy -552.005642574818
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 78.72 16.74 20.75 8.26 32.83 0.01
|
|
REAL TIME * 88.22 SEC
|
|
DISK USED * 6.08 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= 0.40
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -551.11962538
|
|
2 -551.19958251
|
|
1 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -16.56119470
|
|
Zeroth-order total energy: -457.09928160
|
|
First-order energy: -94.02034378
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.40 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 3 1.07003078 -0.02801231 -551.14763769 -0.02801231 -0.72371070 0.70D-01 0.17D+00 0.29
|
|
2 1 3 1.23754356 -0.81946160 -551.93908698 -0.79144929 0.00079657 0.16D-03 0.10D-03 0.77
|
|
3 1 3 1.23796735 -0.82008078 -551.93970616 -0.00061918 -0.00027292 0.18D-05 0.52D-06 1.26
|
|
4 1 3 1.23809834 -0.82013587 -551.93976125 -0.00005509 0.00000459 0.23D-07 0.65D-08 1.76
|
|
5 1 3 1.23810156 -0.82013719 -551.93976257 -0.00000132 -0.00000177 0.41D-09 0.13D-09 2.25
|
|
6 1 3 1.23810234 -0.82013750 -551.93976288 -0.00000031 0.00000005 0.85D-11 0.21D-11 2.74
|
|
7 1 3 1.23810239 -0.82013752 -551.93976290 -0.00000002 -0.00000002 0.19D-12 0.60D-13 3.22
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 3 1.23810239 -0.72489656 -551.84452195
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00203863 0.00114252
|
|
Space S -0.11911512 0.06889766
|
|
Space P -0.60374282 0.16806222
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.7%
|
|
S 7.1% 3.1%
|
|
P 0.9% 64.6% 12.1%
|
|
|
|
Initialization: 3.4%
|
|
Other: 5.0%
|
|
|
|
Total CPU: 3.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00114252 gnorms= 0.06889766 gnormp= 0.16806222 gnorm= 1.23810239
|
|
ecorri= -0.00203863 ecorrs= -0.11911512 ecorrp= -0.60374282 ecorr= -0.82013752
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222200 0.5163851
|
|
222222/2\222220 0.4999852
|
|
2222222/\222220 0.4770886
|
|
2222222202222/\ 0.3344257
|
|
222222202222220 -0.2152889
|
|
222222220222202 -0.1595979
|
|
2222222022222/\ -0.1287233
|
|
222222/2\2222/\ -0.1129653
|
|
222222/\0222222 0.0788248
|
|
222222022222220 -0.0784022
|
|
222222/2/2222\\ 0.0716022
|
|
222222/\22222/\ -0.0645732
|
|
222222/0\222222 -0.0602730
|
|
222222//22222\\ -0.0514217
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00114252 -0.00203863 0.81552456
|
|
Singles 0.06889766 -0.11911511 -0.26953025
|
|
Pairs 0.16806222 -0.60374281 -1.36613184
|
|
Total 1.23810239 -0.72489656 -0.82013752
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.11962538
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 552.03713087
|
|
One electron energy -1157.81074545
|
|
Two electron energy 403.17033160
|
|
Virial quotient -0.99982362
|
|
Correlation energy -0.82013752
|
|
!RSPT2 STATE 3.1 Energy -551.939762903178
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.10538596
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.26784685
|
|
|
|
!RSPT expec <3.1|H|3.1> -551.782101060190
|
|
|
|
Correlation energy -0.82021273
|
|
!RSPT3 STATE 3.1 Energy -551.939838111911
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 20.12 500 610 700 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 * 96.00 17.28 16.74 20.75 8.26 32.83 0.01
|
|
REAL TIME * 106.45 SEC
|
|
DISK USED * 6.08 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= 0.40
|
|
|
|
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: 44
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -10.70986077
|
|
Zeroth-order total energy: -451.24794766
|
|
First-order energy: -100.17624994
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.40 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.04141099 -0.01656439 -551.44076199 -0.01656439 -0.68790459 0.41D-01 0.16D+00 0.20
|
|
2 1 1 1.20108275 -0.76722392 -552.19142152 -0.75065953 0.00087080 0.42D-04 0.74D-04 0.70
|
|
3 1 1 1.19984408 -0.76701334 -552.19121094 0.00021058 -0.00018908 0.29D-06 0.86D-07 1.20
|
|
4 1 1 1.19990544 -0.76703867 -552.19123627 -0.00002533 0.00000260 0.58D-09 0.94D-09 1.69
|
|
5 1 1 1.19990448 -0.76703828 -552.19123588 0.00000039 -0.00000058 0.72D-11 0.23D-11 2.17
|
|
6 1 1 1.19990461 -0.76703834 -552.19123594 -0.00000005 0.00000001 0.25D-13 0.36D-13 2.66
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.19990461 -0.68707649 -552.11127409
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00199024 0.00088308
|
|
Space S -0.09791164 0.04070426
|
|
Space P -0.58717461 0.15831727
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 6.4% 3.0%
|
|
P 1.1% 65.8% 12.0%
|
|
|
|
Initialization: 4.5%
|
|
Other: 6.0%
|
|
|
|
Total CPU: 2.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00088308 gnorms= 0.04070426 gnormp= 0.15831727 gnorm= 1.19990461
|
|
ecorri= -0.00199024 ecorrs= -0.09791164 ecorrp= -0.58717461 ecorr= -0.76703834
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9605986
|
|
222222222222200 -0.1586984
|
|
2222222/\2222/\ -0.1224520
|
|
222222/2/2222\\ 0.0901507
|
|
222222/2\2222/\ 0.0749576
|
|
222222220222202 -0.0667128
|
|
222222200222222 -0.0617555
|
|
222222202222220 -0.0601232
|
|
222222/\0222222 -0.0587878
|
|
|
|
|
|
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 0.00088308 -0.00199024 0.76259460
|
|
Singles 0.04070426 -0.09791164 -0.21861316
|
|
Pairs 0.15831727 -0.58717461 -1.31101978
|
|
Total 1.19990461 -0.68707649 -0.76703834
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42419760
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.67434494
|
|
One electron energy -1158.76119794
|
|
Two electron energy 403.86931106
|
|
Virial quotient -1.00093695
|
|
Correlation energy -0.76703834
|
|
!RSPT2 STATE 1.1 Energy -552.191235936976
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.38191513
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.97066785
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.085167481488
|
|
|
|
Correlation energy -0.79310081
|
|
!RSPT3 STATE 1.1 Energy -552.217298407655
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 20.12 500 610 700 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 * 112.72 16.72 17.28 16.74 20.75 8.26 32.83 0.01
|
|
REAL TIME * 124.06 SEC
|
|
DISK USED * 6.08 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= 0.40
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -551.19958251
|
|
1 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -10.52871004
|
|
Zeroth-order total energy: -451.06679694
|
|
First-order energy: -100.13278557
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.40 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.04447448 -0.01778979 -551.21737231 -0.01778979 -0.69266135 0.44D-01 0.16D+00 0.26
|
|
2 1 2 1.20691612 -0.77639181 -551.97597432 -0.75860202 0.00024152 0.39D-04 0.46D-04 0.76
|
|
3 1 2 1.20662328 -0.77646902 -551.97605153 -0.00007721 -0.00012263 0.22D-06 0.84D-07 1.25
|
|
4 1 2 1.20667289 -0.77648944 -551.97607196 -0.00002043 -0.00000001 0.72D-09 0.88D-09 1.74
|
|
5 1 2 1.20667252 -0.77648929 -551.97607181 0.00000015 -0.00000040 0.98D-11 0.31D-11 2.23
|
|
6 1 2 1.20667268 -0.77648936 -551.97607187 -0.00000006 -0.00000000 0.44D-13 0.65D-13 2.72
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.20667268 -0.69382029 -551.89340280
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00187066 0.00090058
|
|
Space S -0.09819860 0.04427710
|
|
Space P -0.59375103 0.16149499
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.3%
|
|
S 5.9% 3.7%
|
|
P 1.1% 64.0% 12.1%
|
|
|
|
Initialization: 4.0%
|
|
Other: 5.9%
|
|
|
|
Total CPU: 2.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00090058 gnorms= 0.04427710 gnormp= 0.16149499 gnorm= 1.20667268
|
|
ecorri= -0.00187066 ecorrs= -0.09819860 ecorrp= -0.59375103 ecorr= -0.77648936
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/\222220 0.7531662
|
|
2222222202222/\ -0.4429391
|
|
2222222//2222\\ 0.2510884
|
|
222222/\2222220 0.2043988
|
|
222222222222200 -0.1996301
|
|
222222220222202 0.1354011
|
|
222222/2\222220 -0.1338933
|
|
222222/2/2222\\ -0.1178795
|
|
222222200222222 -0.1125456
|
|
2222222/\222202 -0.0837423
|
|
222222/\0222222 -0.0766409
|
|
222222202222220 0.0742800
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00090058 -0.00187066 0.77230225
|
|
Singles 0.04427710 -0.09819859 -0.21979802
|
|
Pairs 0.16149499 -0.59375103 -1.32899359
|
|
Total 1.20667268 -0.69382028 -0.77648936
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.19958251
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.97464303
|
|
One electron energy -1158.17944040
|
|
Two electron energy 403.50271759
|
|
Virial quotient -1.00000259
|
|
Correlation energy -0.77648936
|
|
!RSPT2 STATE 2.1 Energy -551.976071870167
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.28152633
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.71552170
|
|
|
|
!RSPT expec <2.1|H|2.1> -551.863331147163
|
|
|
|
Correlation energy -0.80092734
|
|
!RSPT3 STATE 2.1 Energy -552.000509853530
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 129.50 16.78 16.72 17.28 16.74 20.75 8.26 32.83 0.01
|
|
REAL TIME * 141.72 SEC
|
|
DISK USED * 6.08 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= 0.40
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -551.11962538
|
|
2 -551.19958251
|
|
1 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -10.49515925
|
|
Zeroth-order total energy: -451.03324615
|
|
First-order energy: -100.08637924
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.40 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 3 1.05022165 -0.02008866 -551.13971404 -0.02008866 -0.70398353 0.50D-01 0.16D+00 0.29
|
|
2 1 3 1.21328445 -0.79016530 -551.90979069 -0.77007664 0.00059484 0.86D-04 0.71D-04 0.78
|
|
3 1 3 1.21357216 -0.79061807 -551.91024345 -0.00045277 -0.00018970 0.52D-06 0.24D-06 1.27
|
|
4 1 3 1.21367881 -0.79066213 -551.91028751 -0.00004406 0.00000182 0.38D-08 0.20D-08 1.77
|
|
5 1 3 1.21367998 -0.79066261 -551.91028799 -0.00000048 -0.00000084 0.36D-10 0.19D-10 2.27
|
|
6 1 3 1.21368045 -0.79066280 -551.91028818 -0.00000019 0.00000000 0.42D-12 0.21D-12 2.76
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 3 1.21368045 -0.70519062 -551.82481600
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00180663 0.00086455
|
|
Space S -0.10597308 0.04959263
|
|
Space P -0.59741090 0.16322327
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.0%
|
|
S 7.2% 3.6%
|
|
P 1.1% 62.7% 11.2%
|
|
|
|
Initialization: 4.3%
|
|
Other: 5.8%
|
|
|
|
Total CPU: 2.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00086455 gnorms= 0.04959263 gnormp= 0.16322327 gnorm= 1.21368045
|
|
ecorri= -0.00180663 ecorrs= -0.10597308 ecorrp= -0.59741090 ecorr= -0.79066280
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222200 0.5163851
|
|
222222/2\222220 0.4999852
|
|
2222222/\222220 0.4770886
|
|
2222222202222/\ 0.3344257
|
|
222222202222220 -0.2152889
|
|
222222220222202 -0.1595979
|
|
2222222022222/\ -0.1287233
|
|
222222/2\2222/\ -0.1129653
|
|
222222/\0222222 0.0788248
|
|
222222022222220 -0.0784022
|
|
222222/2/2222\\ 0.0716022
|
|
222222/\22222/\ -0.0645732
|
|
222222/0\222222 -0.0602730
|
|
222222//22222\\ -0.0514217
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00086455 -0.00180663 0.78661158
|
|
Singles 0.04959263 -0.10597308 -0.23763496
|
|
Pairs 0.16322327 -0.59741089 -1.33963941
|
|
Total 1.21368045 -0.70519060 -0.79066280
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.11962538
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 552.03600293
|
|
One electron energy -1157.84414837
|
|
Two electron energy 403.23320925
|
|
Virial quotient -0.99977227
|
|
Correlation energy -0.79066280
|
|
!RSPT2 STATE 3.1 Energy -551.910288178132
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.10616140
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.26981770
|
|
|
|
!RSPT expec <3.1|H|3.1> -551.789877021355
|
|
|
|
Correlation energy -0.81347132
|
|
!RSPT3 STATE 3.1 Energy -551.933096699486
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 146.30 16.80 16.78 16.72 17.28 16.74 20.75 8.26 32.83 0.01
|
|
REAL TIME * 159.40 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -551.933096699486
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-551.93309670 -552.00050985 -552.21729841 -551.93983811 -552.00564257 -552.21779695 -551.11962538
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|