2083 lines
90 KiB
Plaintext
2083 lines
90 KiB
Plaintext
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Working directory : /state/partition1/1203540/molpro.lt7gIr6qzK/
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Global scratch directory : /state/partition1/1203540/molpro.lt7gIr6qzK/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1203540/molpro.lt7gIr6qzK/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A',2A',3A',4A' calculation including valence
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memory,2000,m
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file,2,acrolein_sa4cas6_avtz_ap.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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8
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -1.11645072 -0.68348783 0.00000000
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C 1.20647847 0.83714564 0.00000000
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C 3.46831059 -0.28872636 0.00000000
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O -3.23666415 0.19187203 0.00000000
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H -0.80613858 -2.74747338 0.00000000
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H 0.98699813 2.86613511 0.00000000
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H 5.20930864 0.77443560 0.00000000
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H 3.60951559 -2.33000749 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,14,4
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closed,12,0
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wf,30,1,0
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state,4
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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,30,1,0}
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{RS3,shift=0.3
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wf,30,1,0
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state,1,2}
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{RS3,shift=0.3
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wf,30,1,0
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state,1,3}
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{RS3,shift=0.3
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wf,30,1,0
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state,1,4}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0
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state,1,3}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0
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state,1,4}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A',2A',3A',4A' calculation includin
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64 bit serial version DATE: 11-Mar-22 TIME: 15:25:46
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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 acrolein_sa4cas6_avtz_ap.wfu assigned. Implementation=df Size= 19.41 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 30.00000000
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_PROGRAM = MULTI
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_DMX(1:4) = 1.12529559 0.99450895 0.43030061 1.87992617
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_DMY(1:4) = -0.32129745 2.89173757 -0.08607181 -0.19297497
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_DMZ(2:4) = 0.00000000 0.00000000 0.00000000
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_DMX_SCF = 1.47962598
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_DMY_SCF = -0.34555898
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_DMZ_SCF = 0.00000000
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_HOMO = 2.20000000
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_EHOMO = -0.40189805
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_LUMO = 14.10000000
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_ELUMO = 0.02442381
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_ENERGY(1:4) = -190.88317401 -190.61854197 -190.59253049 -190.55799370
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 103.18865130
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2140.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 11-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/ACROLEIN/molpro.xml
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_PGROUP = Cs
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_TIME = 22:06:16
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:4) = -9.14397821 -9.14397821 -9.14397821 -9.14397821
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_DMY_CC(1:4) = 0.53591962 0.53591962 0.53591962 0.53591962
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_DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:4) = 4.45640062 4.45640062 4.45640062 4.45640062
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_DMY_NUC(1:4) = -0.71234522 -0.71234522 -0.71234522 -0.71234522
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_DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_TRDMX(1:6) = 0.08041448 0.01155317 -0.08440326 -1.91559450 -0.13205009 0.43752077
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_TRDMY(1:6) = 0.15670177 -0.08456175 -0.05399146 0.42723304 0.35254103 0.29592571
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_TRDMZ(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 7 19.41 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 30.89 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry 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 Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 -1.116450720 -0.683487830 0.000000000
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2 C 6.00 1.206478470 0.837145640 0.000000000
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3 C 6.00 3.468310590 -0.288726360 0.000000000
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4 O 8.00 -3.236664150 0.191872030 0.000000000
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5 H 1.00 -0.806138580 -2.747473380 0.000000000
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6 H 1.00 0.986998130 2.866135110 0.000000000
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7 H 1.00 5.209308640 0.774435600 0.000000000
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8 H 1.00 3.609515590 -2.330007490 0.000000000
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Bond lengths in Bohr (Angstrom)
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1-2 2.776387252 1-4 2.293809032 1-5 2.087182305 2-3 2.526553443 2-6 2.040825786
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( 1.469200862) ( 1.213831466) ( 1.104489311) ( 1.336994504) ( 1.079958497)
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3-7 2.039947932 3-8 2.046159208
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( 1.079493957) ( 1.082780823)
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Bond angles
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1-2-3 120.32774094 1-2-6 117.03571102 2-1-4 124.35651215 2-1-5 114.65936093
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2-3-7 122.12641805 2-3-8 120.41985516 3-2-6 122.63654804 4-1-5 120.98412691
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7-3-8 117.45372679
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NUCLEAR CHARGE: 30
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NUMBER OF PRIMITIVE AOS: 376
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NUMBER OF SYMMETRY AOS: 332
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NUMBER OF CONTRACTIONS: 276 ( 184A' + 92A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 20 ( 16A' + 4A" )
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NUCLEAR REPULSION ENERGY 103.18865130
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Eigenvalues of metric
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1 0.756E-05 0.118E-04 0.202E-04 0.287E-04 0.292E-04 0.359E-04 0.768E-04 0.824E-04
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2 0.902E-03 0.119E-02 0.258E-02 0.282E-02 0.446E-02 0.460E-02 0.532E-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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1909.195 MB (compressed) written to integral file ( 57.4%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 372436171. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 415754931. AND WROTE 361247099. INTEGRALS IN 1048 RECORDS. CPU TIME: 4.49 SEC, REAL TIME: 6.58 SEC
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SORT2 READ 361247099. AND WROTE 372436171. INTEGRALS IN 7283 RECORDS. CPU TIME: 3.72 SEC, REAL TIME: 4.99 SEC
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FILE SIZES: FILE 1: 1941.4 MBYTE, FILE 4: 4395.7 MBYTE, TOTAL: 6337.1 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 1714.30 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 24.72 24.58 0.01
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REAL TIME * 29.93 SEC
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DISK USED * 5.92 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: 12 ( 12 0 )
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Number of active orbitals: 6 ( 2 4 )
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Number of external orbitals: 258 ( 170 88 )
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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: 4
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Number of CSFs: 95 (208 determinants, 400 intermediate states)
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Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2140.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.25000 0.25000 0.25000 0.25000
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Number of orbital rotations: 2756 ( 24 closed/active, 2040 closed/virtual, 0 active/active, 692 active/virtual )
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Total number of variables: 3588
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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 10 4 0 -190.66306004 -190.66306004 -0.00000000 0.00000065 0.00000000 0.00000000 0.20E-05 5.39
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.86E-09)
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Final energy: -190.66306004
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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 4 1 s 0.99834
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2.1 2.00000 0.00000 1 1 s 1.00070
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3.1 2.00000 0.00000 3 1 s 0.98962
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4.1 2.00000 0.00000 2 1 s 0.98942
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5.1 2.00000 0.00000 1 2 s 0.41829 4 2 s 0.82036
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6.1 2.00000 0.00000 2 2 s 0.64433 3 2 s 0.56273
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7.1 2.00000 0.00000 1 2 s -0.53106 2 1 px 0.33336 3 2 s 0.52382 4 2 s 0.31132
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5 1 s -0.25241 7 1 s 0.30595
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8.1 2.00000 0.00000 1 2 s -0.35039 1 1 py 0.28870 2 2 s 0.41785 3 2 s -0.25656
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5 1 s -0.40570 6 1 s 0.41846 8 1 s -0.30882
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9.1 2.00000 0.00000 1 1 px -0.39489 2 1 py 0.28281 3 1 px 0.27496 4 2 s -0.27202
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4 1 px 0.58574 7 1 s 0.32336
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10.1 2.00000 0.00000 1 1 py 0.46791 2 1 px -0.43647 3 1 py -0.42479 5 1 s -0.40721
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8 1 s 0.43912
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11.1 2.00000 0.00000 1 1 px -0.27283 2 1 px 0.35782 2 1 py -0.30895 3 1 px -0.56642
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4 1 px 0.35183 5 1 s -0.29596 6 1 s -0.30406 7 1 s -0.48664
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12.1 2.00000 0.00000 2 1 py -0.43919 3 1 py 0.48415 6 1 s -0.52602 6 3 s 0.27746
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7 1 s 0.41162 8 1 s -0.52309 8 3 s 0.25641
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13.1 1.00000 0.00000 4 1 px 0.34209 4 1 py 0.83457 5 1 s 0.31557 6 3 s 0.29957
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14.1 1.00000 0.00000 1 4 s -0.35700 1 5 s -1.40847 1 3 py 0.56591 1 4 py 0.39163
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2 5 s 0.94082 2 4 py -0.70488 2 3 d2+ -0.39695 3 5 s -1.47696
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4 5 s 0.29978 5 3 s 0.69978 5 4 s 1.55681 6 3 s -0.54360
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6 4 s 0.47569 7 3 s 0.80503 8 4 s 0.30796
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1.2 1.00000 0.00000 1 1 pz 0.49513 2 1 pz 0.37876 4 1 pz 0.51899
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2.2 1.00000 0.00000 2 1 pz 0.48362 3 1 pz 0.40647 4 1 pz -0.61404
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3.2 1.00000 0.00000 1 1 pz -0.43019 2 1 pz -0.26086 3 1 pz 0.63132 4 1 pz 0.39649
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4.2 1.00000 0.00000 1 1 pz 0.69524 2 1 pz -0.63986 3 1 pz 0.34563 4 1 pz -0.56311
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CI Coefficients of symmetry 1
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=============================
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20 2200 0.90828533 0.03181122 0.02862806 -0.29107709
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ba 2200 -0.00949600 -0.67666106 0.00326408 -0.09057533
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ab 2200 0.00949600 0.67666106 -0.00326408 0.09057533
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20 2ab0 0.21780605 -0.08920916 -0.08872382 0.60937294
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20 2ba0 -0.21780605 0.08920916 0.08872382 -0.60937294
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20 2020 -0.12514316 -0.01414451 0.54003017 0.16979187
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20 b2a0 -0.01281410 0.00161828 -0.42526854 -0.08865048
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20 a2b0 0.01281410 -0.00161828 0.42526854 0.08865048
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20 0220 -0.08608584 0.00602223 -0.28586457 -0.04985718
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20 2b0a 0.06484285 -0.00556605 0.22282047 -0.09272288
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20 2a0b -0.06484285 0.00556605 -0.22282047 0.09272288
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20 2002 -0.06476457 -0.00352439 -0.16866710 0.04063897
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20 ba20 0.00405305 -0.01997243 -0.07522863 0.13766668
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20 ab20 -0.00405305 0.01997243 0.07522863 -0.13766668
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20 20ab -0.03045746 0.01349589 -0.11922483 -0.09580754
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20 20ba 0.03045746 -0.01349589 0.11922483 0.09580754
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20 bbaa 0.02684800 -0.00720638 -0.11207178 0.05188235
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20 aabb 0.02684800 -0.00720638 -0.11207178 0.05188235
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20 baab -0.09513527 0.01205805 0.04384311 -0.05770389
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20 abba -0.09513527 0.01205805 0.04384311 -0.05770389
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20 0202 -0.07020216 0.00238147 0.09312205 -0.00175459
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ba 2020 0.00158125 0.07964973 0.00037330 0.01755889
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ab 2020 -0.00158125 -0.07964973 -0.00037330 -0.01755889
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20 b20a -0.03341219 0.00476339 -0.07458390 0.00922389
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20 a20b 0.03341219 -0.00476339 0.07458390 -0.00922389
|
|
20 abab 0.06828727 -0.00485167 0.06822867 0.00582155
|
|
20 baba 0.06828727 -0.00485167 0.06822867 0.00582155
|
|
20 0ba2 0.02395556 -0.00841233 -0.02257368 0.05934892
|
|
20 0ab2 -0.02395556 0.00841233 0.02257368 -0.05934892
|
|
20 b02a 0.01329099 -0.00426678 0.05476702 0.02051429
|
|
20 a02b -0.01329099 0.00426678 -0.05476702 -0.02051429
|
|
20 b0a2 0.00187280 0.00008770 0.05355396 0.01134156
|
|
20 a0b2 -0.00187280 -0.00008770 -0.05355396 -0.01134156
|
|
ba a2b0 -0.00171773 -0.05122943 -0.00107868 -0.01864205
|
|
ab b2a0 -0.00171773 -0.05122943 -0.00107868 -0.01864205
|
|
20 ba02 0.00986341 0.00144213 0.05066493 -0.03280871
|
|
20 ab02 -0.00986341 -0.00144213 -0.05066493 0.03280871
|
|
|
|
Energy: -190.88317403 -190.61854190 -190.59253049 -190.55799376
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -190.883174029521
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 190.96760774
|
|
One electron energy -463.61385062
|
|
Two electron energy 169.54202530
|
|
Virial ratio 1.99955786
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 1.12529520 -0.32129802 0.00000000
|
|
Dipole moment /Debye 2.86002778 -0.81660462 0.00000000
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -190.618541898436
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 189.56803200
|
|
One electron energy -457.91331097
|
|
Two electron energy 164.10611778
|
|
Virial ratio 2.00554160
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.99450816 2.89173957 0.00000000
|
|
Dipole moment /Debye 2.52762205 7.34958745 0.00000000
|
|
|
|
Results for state 3.1
|
|
=====================
|
|
!MCSCF STATE 3.1 Energy -190.592530491713
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 191.32155475
|
|
One electron energy -462.81806174
|
|
Two electron energy 169.03687995
|
|
Virial ratio 1.99618953
|
|
|
|
!MCSCF STATE 3.1 Dipole moment 0.43030297 -0.08606985 0.00000000
|
|
Dipole moment /Debye 1.09364942 -0.21875341 0.00000000
|
|
|
|
Results for state 4.1
|
|
=====================
|
|
!MCSCF STATE 4.1 Energy -190.557993756893
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 191.22825420
|
|
One electron energy -463.35098966
|
|
Two electron energy 169.60434460
|
|
Virial ratio 1.99649497
|
|
|
|
!MCSCF STATE 4.1 Dipole moment 1.87993260 -0.19297608 0.00000000
|
|
Dipole moment /Debye 4.77799910 -0.49046414 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2140.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMX|1.1> 1.125295202515 au = 2.860027780809 Debye
|
|
!MCSCF expec <2.1|DMX|2.1> 0.994508160445 au = 2.527622050425 Debye
|
|
!MCSCF expec <3.1|DMX|3.1> 0.430302968196 au = 1.093649417908 Debye
|
|
!MCSCF expec <4.1|DMX|4.1> 1.879932601353 au = 4.777999100947 Debye
|
|
|
|
!MCSCF expec <1.1|DMY|1.1> -0.321298020009 au = -0.816604621696 Debye
|
|
!MCSCF expec <2.1|DMY|2.1> 2.891739566970 au = 7.349587448621 Debye
|
|
!MCSCF expec <3.1|DMY|3.1> -0.086069848710 au = -0.218753406085 Debye
|
|
!MCSCF expec <4.1|DMY|4.1> -0.192976076748 au = -0.490464137141 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|2.1> 0.080414097636 au = 0.204378862271 Debye
|
|
!MCSCF trans <1.1|DMX|3.1> 0.011550012595 au = 0.029355281012 Debye
|
|
!MCSCF trans <1.1|DMX|4.1> -1.915594909434 au = -4.868637709918 Debye
|
|
|
|
!MCSCF trans <1.1|DMY|2.1> 0.156701584116 au = 0.398269612158 Debye
|
|
!MCSCF trans <1.1|DMY|3.1> -0.084561870771 au = -0.214920759514 Debye
|
|
!MCSCF trans <1.1|DMY|4.1> 0.427231967417 au = 1.085844223749 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.63895 4 1 s 0.99834
|
|
2.1 2.00000 -11.34401 1 1 s 1.00070
|
|
3.1 2.00000 -11.28628 3 1 s 0.98962
|
|
4.1 2.00000 -11.28087 2 1 s 0.98942
|
|
5.1 2.00000 -1.45322 1 2 s 0.41829 4 2 s 0.82036
|
|
6.1 2.00000 -1.10957 2 2 s 0.64433 3 2 s 0.56273
|
|
7.1 2.00000 -0.90993 1 2 s -0.53106 2 1 px 0.33336 3 2 s 0.52382 4 2 s 0.31132
|
|
5 1 s -0.25241 7 1 s 0.30595
|
|
8.1 2.00000 -0.80944 1 2 s -0.35039 1 1 py 0.28870 2 2 s 0.41785 3 2 s -0.25656
|
|
5 1 s -0.40570 6 1 s 0.41846 8 1 s -0.30882
|
|
9.1 2.00000 -0.71744 1 1 px -0.39489 2 1 py 0.28281 3 1 px 0.27496 4 2 s -0.27202
|
|
4 1 px 0.58574 7 1 s 0.32336
|
|
10.1 2.00000 -0.67772 1 1 py 0.46791 2 1 px -0.43647 3 1 py -0.42479 5 1 s -0.40721
|
|
8 1 s 0.43912
|
|
11.1 2.00000 -0.63738 1 1 px -0.27283 2 1 px 0.35782 2 1 py -0.30895 3 1 px -0.56642
|
|
4 1 px 0.35183 5 1 s -0.29596 6 1 s -0.30406 7 1 s -0.48664
|
|
12.1 2.00000 -0.57159 2 1 py -0.43919 3 1 py 0.48415 6 1 s -0.52602 6 3 s 0.27746
|
|
7 1 s 0.41162 8 1 s -0.52309 8 3 s 0.25641
|
|
13.1 1.74876 -0.45109 4 1 px 0.34208 4 1 py 0.83460 5 1 s 0.31560 6 3 s 0.29992
|
|
14.1 0.25041 0.03660 1 4 s -0.35704 1 5 s -1.40849 1 3 py 0.56579 1 4 py 0.39160
|
|
2 5 s 0.94088 2 4 py -0.70488 2 3 d2+ -0.39683 3 5 s -1.47696
|
|
4 5 s 0.29974 5 3 s 0.69974 5 4 s 1.55680 6 3 s -0.54340
|
|
6 4 s 0.47570 7 3 s 0.80489 8 4 s 0.30796
|
|
1.2 1.75910 -0.54543 1 1 pz 0.49016 4 1 pz 0.69134
|
|
2.2 1.50716 -0.35715 2 1 pz 0.56343 3 1 pz 0.49603 4 1 pz -0.40104
|
|
3.2 0.61781 -0.02530 1 1 pz -0.45198 2 1 pz -0.28016 3 1 pz 0.59575 4 1 pz 0.42655
|
|
4.2 0.11677 0.22486 1 1 pz 0.69120 2 1 pz -0.64136 3 1 pz 0.36230 4 1 pz -0.54768
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 2200 0.92688338 0.02175568 0.03998752 -0.22332372
|
|
ab 2200 0.00972308 0.67364613 -0.00265666 0.09183170
|
|
ba 2200 -0.00972308 -0.67364613 0.00265666 -0.09183170
|
|
20 2ba0 -0.15441223 0.08806638 -0.07078623 -0.63034161
|
|
20 2ab0 0.15441223 -0.08806638 0.07078623 0.63034161
|
|
20 2020 -0.13611219 -0.01484167 0.41821541 0.16482776
|
|
20 a2b0 -0.06325232 0.02516008 0.40858350 -0.09736342
|
|
20 b2a0 0.06325232 -0.02516008 -0.40858350 0.09736342
|
|
20 ab20 -0.01856461 0.01105917 0.32702688 -0.04744365
|
|
20 ba20 0.01856461 -0.01105917 -0.32702688 0.04744365
|
|
20 2b0a 0.04857830 -0.00294091 0.19278491 -0.09247330
|
|
20 2a0b -0.04857830 0.00294091 -0.19278491 0.09247330
|
|
20 0220 -0.09467589 0.01577278 -0.17320596 -0.10929299
|
|
20 a20b 0.06173765 -0.00599410 0.14002258 -0.03635242
|
|
20 b20a -0.06173765 0.00599410 -0.14002258 0.03635242
|
|
20 aabb 0.02494759 -0.00787196 -0.12535008 0.06276158
|
|
20 bbaa 0.02494759 -0.00787196 -0.12535008 0.06276158
|
|
20 2002 -0.06292750 -0.00138268 -0.12138939 0.01383920
|
|
20 ab02 -0.00380256 -0.00304343 -0.12002308 0.03738370
|
|
20 ba02 0.00380256 0.00304343 0.12002308 -0.03738370
|
|
20 20ba 0.06944464 -0.01564329 0.08833260 0.10068321
|
|
20 20ab -0.06944464 0.01564329 -0.08833260 -0.10068321
|
|
ab 2020 -0.00194418 -0.09452268 0.00053269 -0.02019068
|
|
ba 2020 0.00194418 0.09452268 -0.00053269 0.02019068
|
|
20 abba -0.05949220 0.00456157 0.08748006 -0.01348884
|
|
20 baab -0.05949220 0.00456157 0.08748006 -0.01348884
|
|
20 02ba -0.07743911 0.00890540 -0.03566827 -0.03964981
|
|
20 02ab 0.07743911 -0.00890540 0.03566827 0.03964981
|
|
ab 2ba0 0.00504360 0.07403473 -0.00614792 -0.00487190
|
|
ba 2ab0 0.00504360 0.07403473 -0.00614792 -0.00487190
|
|
20 0202 -0.07297050 0.00136333 0.04435125 0.01559502
|
|
20 0ab2 -0.01793765 0.00763925 0.00157040 -0.05898916
|
|
20 0ba2 0.01793765 -0.00763925 -0.00157040 0.05898916
|
|
ab b2a0 -0.00314523 -0.05744559 0.00025171 -0.01548225
|
|
ba a2b0 -0.00314523 -0.05744559 0.00025171 -0.01548225
|
|
ab 2ab0 -0.00355596 -0.05222763 0.00290644 0.00791500
|
|
ba 2ba0 -0.00355596 -0.05222763 0.00290644 0.00791500
|
|
20 0a2b 0.00530599 0.00413605 0.00203519 -0.05177483
|
|
20 0b2a -0.00530599 -0.00413605 -0.00203519 0.05177483
|
|
|
|
Energy: -190.88317403 -190.61854190 -190.59253049 -190.55799376
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1792.50 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 34.24 9.51 24.58 0.01
|
|
REAL TIME * 40.27 SEC
|
|
DISK USED * 5.92 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: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 4389 conf 8575 CSFs
|
|
N-1 el internal: 5790 conf 18914 CSFs
|
|
N-2 el internal: 3870 conf 19410 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 8 ( 8 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 258 ( 170 88 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.58 sec, npass= 1 Memory used: 4.68 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -190.88317403
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-04
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 18914
|
|
|
|
Number of internal configurations: 4335
|
|
Number of singly external configurations: 2432444
|
|
Number of doubly external configurations: 3323958
|
|
Total number of contracted configurations: 5760737
|
|
Total number of uncontracted configurations: 350384919
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.18865130
|
|
Core energy: -203.94316121
|
|
Zeroth-order valence energy: -15.63990288
|
|
Zeroth-order total energy: -116.39441279
|
|
First-order energy: -74.48876124
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 366626 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 1.04259404 -0.01277821 -190.89595224 -0.01277821 -0.62604878 0.43D-01 0.12D+00 6.16
|
|
2 1 1 1.16252556 -0.66734583 -191.55051986 -0.65456761 0.00266719 0.28D-03 0.17D-03 10.98
|
|
3 1 1 1.15880587 -0.66717747 -191.55035150 0.00016836 -0.00063867 0.54D-05 0.13D-05 15.79
|
|
4 1 1 1.15896104 -0.66723533 -191.55040936 -0.00005786 0.00004951 0.14D-06 0.35D-07 20.62
|
|
5 1 1 1.15895440 -0.66723358 -191.55040761 0.00000175 -0.00000910 0.46D-08 0.84D-09 25.45
|
|
6 1 1 1.15895534 -0.66723387 -191.55040790 -0.00000029 0.00000114 0.17D-09 0.31D-10 30.25
|
|
7 1 1 1.15895528 -0.66723385 -191.55040788 0.00000002 -0.00000021 0.70D-11 0.11D-11 35.06
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15895528 -0.61954726 -191.50272129
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00356733 0.00169483
|
|
Space S -0.10504426 0.04017148
|
|
Space P -0.51093567 0.11708898
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.9%
|
|
S 4.9% 2.9%
|
|
P 0.6% 71.2% 2.9%
|
|
|
|
Initialization: 15.6%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 35.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00169483 gnorms= 0.04017148 gnormp= 0.11708898 gnorm= 1.15895528
|
|
ecorri= -0.00356733 ecorrs= -0.10504426 ecorrp= -0.51093567 ecorr= -0.66723385
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222202200 0.9268834
|
|
22222222202/\0 0.2183720
|
|
22222222202020 -0.1361114
|
|
222222222002/\ 0.1095154
|
|
222222222020/\ -0.0982093
|
|
22222222200220 -0.0946764
|
|
2222222220/\/\ 0.0940367
|
|
2222222220/2\0 -0.0894521
|
|
2222222220/20\ 0.0873104
|
|
22222222200202 -0.0729707
|
|
22222222202/0\ -0.0687000
|
|
22222222202002 -0.0629281
|
|
|
|
|
|
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 0.00169483 -0.00356733 0.65955007
|
|
Singles 0.04017148 -0.10504429 -0.22625908
|
|
Pairs 0.11708898 -0.51093568 -1.10052484
|
|
Total 1.15895528 -0.61954730 -0.66723385
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -190.88317403
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 191.17140293
|
|
One electron energy -462.93020899
|
|
Two electron energy 168.19114981
|
|
Virial quotient -1.00198254
|
|
Correlation energy -0.66723385
|
|
!RSPT2 STATE 1.1 Energy -191.550407876281
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 1.09833310 -0.27452595 0.00000000
|
|
Dipole moment /Debye 2.79150143 -0.69772965 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -191.474580443358
|
|
|
|
Correlation energy -0.68541361
|
|
!RSPT3 STATE 1.1 Energy -191.568587643577
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1792.50 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 113.55 79.30 9.51 24.58 0.01
|
|
REAL TIME * 121.96 SEC
|
|
DISK USED * 5.92 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 4389 conf 8575 CSFs
|
|
N-1 el internal: 5790 conf 18914 CSFs
|
|
N-2 el internal: 3870 conf 19410 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 8 ( 8 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 258 ( 170 88 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -190.61854190
|
|
1 -190.88317403
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.76D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 18914
|
|
|
|
Number of internal configurations: 4335
|
|
Number of singly external configurations: 2432444
|
|
Number of doubly external configurations: 3323958
|
|
Total number of contracted configurations: 5760737
|
|
Total number of uncontracted configurations: 350384919
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.65D-01 FXMAX= 0.49D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.18865130
|
|
Core energy: -203.94316121
|
|
Zeroth-order valence energy: -18.62866626
|
|
Zeroth-order total energy: -119.38317617
|
|
First-order energy: -71.23536573
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 366626 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 2 1.06008132 -0.01802440 -190.63656630 -0.01802440 -0.60184759 0.60D-01 0.10D+00 1.74
|
|
2 1 2 1.16929133 -0.67171954 -191.29026143 -0.65369514 -0.00197678 0.59D-03 0.16D-03 6.58
|
|
3 1 2 1.17500204 -0.67509540 -191.29363730 -0.00337586 -0.00096987 0.16D-04 0.18D-05 11.41
|
|
4 1 2 1.17539195 -0.67524101 -191.29378291 -0.00014561 -0.00003429 0.21D-05 0.41D-07 16.25
|
|
5 1 2 1.17544450 -0.67525828 -191.29380018 -0.00001727 -0.00002252 0.14D-06 0.12D-07 21.08
|
|
6 1 2 1.17545335 -0.67526112 -191.29380302 -0.00000283 -0.00000104 0.36D-07 0.47D-09 25.92
|
|
7 1 2 1.17545691 -0.67526220 -191.29380409 -0.00000108 -0.00000118 0.27D-08 0.22D-09 30.89
|
|
8 1 2 1.17545784 -0.67526248 -191.29380438 -0.00000028 -0.00000007 0.76D-09 0.10D-10 35.76
|
|
9 1 2 1.17545827 -0.67526261 -191.29380451 -0.00000013 -0.00000011 0.60D-10 0.47D-11 40.61
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.17545827 -0.62262513 -191.24116702
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00890734 0.00577264
|
|
Space S -0.14693507 0.06199755
|
|
Space P -0.46678272 0.10768808
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 5.6% 3.3%
|
|
P 0.5% 82.7% 3.2%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 40.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00577264 gnorms= 0.06199755 gnormp= 0.10768808 gnorm= 1.17545827
|
|
ecorri= -0.00890734 ecorrs= -0.14693507 ecorrp= -0.46678272 ecorr= -0.67526261
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/\2200 0.9526794
|
|
22222222/\2020 -0.1336760
|
|
22222222/\2/\0 -0.1262625
|
|
22222222202/\0 -0.1245399
|
|
22222222/\/2\0 0.1014784
|
|
22222222/\/20\ -0.0718609
|
|
22222222/\2002 -0.0590611
|
|
22222222/\2/0\ 0.0584106
|
|
22222222/\/\20 0.0503477
|
|
|
|
|
|
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 0.00577264 -0.00890734 0.65594180
|
|
Singles 0.06199755 -0.14693503 -0.31871424
|
|
Pairs 0.10768808 -0.46678270 -1.01249017
|
|
Total 1.17545827 -0.62262508 -0.67526261
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -190.61854190
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 190.62687115
|
|
One electron energy -458.48966591
|
|
Two electron energy 164.00721011
|
|
Virial quotient -1.00349863
|
|
Correlation energy -0.67526261
|
|
!RSPT2 STATE 2.1 Energy -191.293804506107
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 1.07427326 2.85808769 0.00000000
|
|
Dipole moment /Debye 2.73035142 7.26405850 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -191.203076565516
|
|
|
|
Correlation energy -0.68709613
|
|
!RSPT3 STATE 2.1 Energy -191.305638031432
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1792.50 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 198.66 85.11 79.30 9.51 24.58 0.01
|
|
REAL TIME * 209.39 SEC
|
|
DISK USED * 5.92 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 4389 conf 8575 CSFs
|
|
N-1 el internal: 5790 conf 18914 CSFs
|
|
N-2 el internal: 3870 conf 19410 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 8 ( 8 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 258 ( 170 88 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -190.59253049
|
|
2 -190.61854190
|
|
1 -190.88317403
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.20D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 18914
|
|
|
|
Number of internal configurations: 4335
|
|
Number of singly external configurations: 2432444
|
|
Number of doubly external configurations: 3323958
|
|
Total number of contracted configurations: 5760737
|
|
Total number of uncontracted configurations: 350384919
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.69D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.18865130
|
|
Core energy: -203.94316121
|
|
Zeroth-order valence energy: -15.15549680
|
|
Zeroth-order total energy: -115.91000671
|
|
First-order energy: -74.68252378
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 366626 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 3 1.04777748 -0.01433324 -190.60686374 -0.01433324 -0.62471273 0.48D-01 0.13D+00 2.22
|
|
2 1 3 1.17405431 -0.67314583 -191.26567632 -0.65881258 0.00120116 0.29D-03 0.16D-03 7.10
|
|
3 1 3 1.17158408 -0.67315399 -191.26568448 -0.00000816 -0.00049219 0.11D-04 0.14D-05 12.00
|
|
4 1 3 1.17175533 -0.67321550 -191.26574599 -0.00006152 0.00001765 0.41D-06 0.79D-07 16.91
|
|
5 1 3 1.17177007 -0.67322027 -191.26575076 -0.00000477 -0.00000835 0.39D-07 0.34D-08 21.79
|
|
6 1 3 1.17177174 -0.67322079 -191.26575129 -0.00000053 0.00000042 0.21D-08 0.27D-09 26.67
|
|
7 1 3 1.17177290 -0.67322114 -191.26575163 -0.00000035 -0.00000032 0.23D-09 0.20D-10 31.56
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 3 1.17177290 -0.62168927 -191.21421976
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00270069 0.00159212
|
|
Space S -0.09956407 0.04675949
|
|
Space P -0.51942451 0.12342129
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.9%
|
|
S 5.6% 3.2%
|
|
P 0.8% 80.4% 3.0%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 31.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00159212 gnorms= 0.04675949 gnormp= 0.12342129 gnorm= 1.17177290
|
|
ecorri= -0.00270069 ecorrs= -0.09956407 ecorrp= -0.51942451 ecorr= -0.67322114
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220/2\0 0.5778245
|
|
2222222220/\20 0.4624856
|
|
22222222202020 0.4182155
|
|
22222222202/0\ -0.2726387
|
|
2222222220//\\ -0.2171126
|
|
2222222220/20\ 0.1980222
|
|
22222222200220 -0.1732061
|
|
2222222220/\02 -0.1697389
|
|
222222222020/\ -0.1249205
|
|
22222222202002 -0.1213893
|
|
22222222202/\0 0.1001070
|
|
2222222220/0\2 -0.0669497
|
|
2222222220/02\ -0.0634429
|
|
222222222002/\ 0.0504423
|
|
|
|
|
|
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 0.00159212 -0.00270069 0.66737205
|
|
Singles 0.04675949 -0.09956408 -0.21563390
|
|
Pairs 0.12342129 -0.51942451 -1.12495929
|
|
Total 1.17177290 -0.62168928 -0.67322114
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -190.59253049
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 191.68155402
|
|
One electron energy -462.36128600
|
|
Two electron energy 167.90688307
|
|
Virial quotient -0.99783076
|
|
Correlation energy -0.67322114
|
|
!RSPT2 STATE 3.1 Energy -191.265751632555
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.45163430 -0.08002556 0.00000000
|
|
Dipole moment /Debye 1.14786469 -0.20339135 0.00000000
|
|
|
|
!RSPT expec <3.1|H|3.1> -191.176187713166
|
|
|
|
Correlation energy -0.68391376
|
|
!RSPT3 STATE 3.1 Energy -191.276444249753
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1792.50 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 274.78 76.12 85.11 79.30 9.51 24.58 0.01
|
|
REAL TIME * 287.52 SEC
|
|
DISK USED * 5.92 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: 4
|
|
Number of reference states: 1 Roots: 4
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 4389 conf 8575 CSFs
|
|
N-1 el internal: 5790 conf 18914 CSFs
|
|
N-2 el internal: 3870 conf 19410 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 8 ( 8 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 258 ( 170 88 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
4 -190.55799376
|
|
2 -190.61854190
|
|
3 -190.59253049
|
|
1 -190.88317403
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 18914
|
|
|
|
Number of internal configurations: 4335
|
|
Number of singly external configurations: 2432444
|
|
Number of doubly external configurations: 3323958
|
|
Total number of contracted configurations: 5760737
|
|
Total number of uncontracted configurations: 350384919
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.44D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.18865130
|
|
Core energy: -203.94316121
|
|
Zeroth-order valence energy: -15.21879516
|
|
Zeroth-order total energy: -115.97330507
|
|
First-order energy: -74.58468868
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 366626 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 4 1.09535335 -0.02860600 -190.58659976 -0.02860600 -0.70572844 0.95D-01 0.13D+00 2.41
|
|
2 1 4 1.21831718 -0.75972562 -191.31771938 -0.73111962 0.00560407 0.11D-02 0.53D-03 7.28
|
|
3 1 4 1.21566511 -0.76154802 -191.31954178 -0.00182240 -0.00186941 0.46D-04 0.12D-04 12.14
|
|
4 1 4 1.21593975 -0.76169696 -191.31969072 -0.00014895 0.00024524 0.20D-05 0.61D-06 17.01
|
|
5 1 4 1.21594686 -0.76170182 -191.31969558 -0.00000486 -0.00005659 0.12D-06 0.29D-07 21.89
|
|
6 1 4 1.21594542 -0.76170154 -191.31969529 0.00000029 0.00001061 0.70D-08 0.18D-08 26.76
|
|
7 1 4 1.21594668 -0.76170192 -191.31969567 -0.00000038 -0.00000247 0.47D-09 0.11D-09 31.61
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 4 1.21594668 -0.69691791 -191.25491167
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00560445 0.00326026
|
|
Space S -0.16657024 0.08959022
|
|
Space P -0.52474322 0.12309620
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.7%
|
|
S 5.6% 3.2%
|
|
P 0.6% 79.8% 3.1%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 31.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00326026 gnorms= 0.08959022 gnormp= 0.12309620 gnorm= 1.21594668
|
|
ecorri= -0.00560445 ecorrs= -0.16657024 ecorrp= -0.52474322 ecorr= -0.76170192
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222202/\0 0.8914376
|
|
22222222202200 -0.2233237
|
|
22222222202020 0.1648278
|
|
222222222020/\ -0.1423876
|
|
2222222220/2\0 -0.1376927
|
|
22222222202/0\ 0.1307770
|
|
22222222/\2200 0.1298696
|
|
22222222200220 -0.1092930
|
|
2222222220//\\ 0.1087062
|
|
22222222200/\2 -0.0834233
|
|
22222222200/2\ -0.0732207
|
|
2222222220/\20 -0.0670955
|
|
222222222002/\ 0.0560733
|
|
2222222220/\02 0.0528685
|
|
2222222220/20\ -0.0514101
|
|
|
|
|
|
RESULTS FOR STATE 4.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00326026 -0.00560445 0.74945173
|
|
Singles 0.08959022 -0.16657061 -0.36410892
|
|
Pairs 0.12309620 -0.52474346 -1.14704473
|
|
Total 1.21594668 -0.69691852 -0.76170192
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -190.55799376
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 191.29157069
|
|
One electron energy -462.39937628
|
|
Two electron energy 167.89102931
|
|
Virial quotient -1.00014703
|
|
Correlation energy -0.76170192
|
|
!RSPT2 STATE 4.1 Energy -191.319695674155
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 4.1 Dipole moment 1.70785841 -0.12740464 0.00000000
|
|
Dipole moment /Debye 4.34065877 -0.32380910 0.00000000
|
|
|
|
!RSPT expec <4.1|H|4.1> -191.176186598074
|
|
|
|
Correlation energy -0.75168991
|
|
!RSPT3 STATE 4.1 Energy -191.309683670138
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1792.50 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 350.73 75.95 76.12 85.11 79.30 9.51 24.58 0.01
|
|
REAL TIME * 365.27 SEC
|
|
DISK USED * 5.92 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: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 4389 conf 8575 CSFs
|
|
N-1 el internal: 5790 conf 18914 CSFs
|
|
N-2 el internal: 3870 conf 19410 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 8 ( 8 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 258 ( 170 88 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -190.88317403
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-04
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 18914
|
|
|
|
Number of internal configurations: 4335
|
|
Number of singly external configurations: 2432444
|
|
Number of doubly external configurations: 3323958
|
|
Total number of contracted configurations: 5760737
|
|
Total number of uncontracted configurations: 350384919
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.18865130
|
|
Core energy: -203.94316121
|
|
Zeroth-order valence energy: -10.24194718
|
|
Zeroth-order total energy: -110.99645709
|
|
First-order energy: -79.88671694
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 366626 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 1.03933605 -0.01180081 -190.89497484 -0.01180081 -0.62166996 0.39D-01 0.12D+00 0.90
|
|
2 1 1 1.15899601 -0.66241525 -191.54558928 -0.65061444 0.00230616 0.20D-03 0.15D-03 5.73
|
|
3 1 1 1.15533410 -0.66216629 -191.54534032 0.00024896 -0.00056076 0.33D-05 0.91D-06 10.57
|
|
4 1 1 1.15548222 -0.66221919 -191.54539322 -0.00005290 0.00003721 0.60D-07 0.22D-07 15.41
|
|
5 1 1 1.15547623 -0.66221754 -191.54539157 0.00000165 -0.00000677 0.17D-08 0.41D-09 20.33
|
|
6 1 1 1.15547702 -0.66221778 -191.54539181 -0.00000024 0.00000072 0.48D-10 0.13D-10 25.20
|
|
7 1 1 1.15547698 -0.66221777 -191.54539180 0.00000001 -0.00000013 0.16D-11 0.35D-12 30.10
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15547698 -0.61557467 -191.49874870
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00346444 0.00158892
|
|
Space S -0.10225713 0.03751853
|
|
Space P -0.50985310 0.11636952
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.0%
|
|
S 5.8% 3.4%
|
|
P 0.7% 83.9% 3.2%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 30.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00158892 gnorms= 0.03751853 gnormp= 0.11636952 gnorm= 1.15547698
|
|
ecorri= -0.00346444 ecorrs= -0.10225713 ecorrp= -0.50985310 ecorr= -0.66221777
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222202200 0.9268834
|
|
22222222202/\0 0.2183720
|
|
22222222202020 -0.1361114
|
|
222222222002/\ 0.1095154
|
|
222222222020/\ -0.0982093
|
|
22222222200220 -0.0946764
|
|
2222222220/\/\ 0.0940367
|
|
2222222220/2\0 -0.0894521
|
|
2222222220/20\ 0.0873104
|
|
22222222200202 -0.0729707
|
|
22222222202/0\ -0.0687000
|
|
22222222202002 -0.0629281
|
|
|
|
|
|
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 0.00158892 -0.00346444 0.65476390
|
|
Singles 0.03751853 -0.10225714 -0.22001065
|
|
Pairs 0.11636952 -0.50985311 -1.09697101
|
|
Total 1.15547698 -0.61557469 -0.66221777
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -190.88317403
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 191.20512340
|
|
One electron energy -462.99488199
|
|
Two electron energy 168.26083889
|
|
Virial quotient -1.00177960
|
|
Correlation energy -0.66221777
|
|
!RSPT2 STATE 1.1 Energy -191.545391796597
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 1.10517217 -0.28505321 0.00000000
|
|
Dipole moment /Debye 2.80888348 -0.72448554 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -191.475751363450
|
|
|
|
Correlation energy -0.68470948
|
|
!RSPT3 STATE 1.1 Energy -191.567883509132
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1792.50 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 425.41 74.67 75.95 76.12 85.11 79.30 9.51 24.58 0.01
|
|
REAL TIME * 441.81 SEC
|
|
DISK USED * 5.92 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 4389 conf 8575 CSFs
|
|
N-1 el internal: 5790 conf 18914 CSFs
|
|
N-2 el internal: 3870 conf 19410 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 8 ( 8 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 258 ( 170 88 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -190.61854190
|
|
1 -190.88317403
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.76D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 18914
|
|
|
|
Number of internal configurations: 4335
|
|
Number of singly external configurations: 2432444
|
|
Number of doubly external configurations: 3323958
|
|
Total number of contracted configurations: 5760737
|
|
Total number of uncontracted configurations: 350384919
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.65D-01 FXMAX= 0.49D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.18865130
|
|
Core energy: -203.94316121
|
|
Zeroth-order valence energy: -13.44063246
|
|
Zeroth-order total energy: -114.19514237
|
|
First-order energy: -76.42339953
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 366626 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 2 1.05169322 -0.01550797 -190.63404986 -0.01550797 -0.59210412 0.52D-01 0.10D+00 1.82
|
|
2 1 2 1.15891804 -0.65861531 -191.27715721 -0.64310735 -0.00223904 0.38D-03 0.14D-03 6.70
|
|
3 1 2 1.16423623 -0.66165957 -191.28020147 -0.00304426 -0.00078656 0.67D-05 0.11D-05 11.58
|
|
4 1 2 1.16458380 -0.66178149 -191.28032338 -0.00012192 -0.00003949 0.23D-06 0.16D-07 16.45
|
|
5 1 2 1.16461244 -0.66179051 -191.28033241 -0.00000902 -0.00001320 0.91D-08 0.75D-09 21.31
|
|
6 1 2 1.16461584 -0.66179155 -191.28033345 -0.00000104 -0.00000095 0.56D-09 0.25D-10 26.18
|
|
7 1 2 1.16461648 -0.66179174 -191.28033364 -0.00000019 -0.00000035 0.31D-10 0.23D-11 31.03
|
|
8 1 2 1.16461658 -0.66179177 -191.28033367 -0.00000003 -0.00000003 0.24D-11 0.91D-13 35.90
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.16461658 -0.61240679 -191.23094869
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00823218 0.00476742
|
|
Space S -0.13967831 0.05379211
|
|
Space P -0.46449630 0.10605705
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 5.7% 3.3%
|
|
P 0.7% 82.1% 3.2%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 35.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00476742 gnorms= 0.05379211 gnormp= 0.10605705 gnorm= 1.16461658
|
|
ecorri= -0.00823218 ecorrs= -0.13967831 ecorrp= -0.46449630 ecorr= -0.66179177
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/\2200 0.9526794
|
|
22222222/\2020 -0.1336760
|
|
22222222/\2/\0 -0.1262625
|
|
22222222202/\0 -0.1245399
|
|
22222222/\/2\0 0.1014784
|
|
22222222/\/20\ -0.0718609
|
|
22222222/\2002 -0.0590611
|
|
22222222/\2/0\ 0.0584106
|
|
22222222/\/\20 0.0503477
|
|
|
|
|
|
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 0.00476742 -0.00823218 0.64399967
|
|
Singles 0.05379211 -0.13967829 -0.30188414
|
|
Pairs 0.10605705 -0.46449629 -1.00390730
|
|
Total 1.16461658 -0.61240676 -0.66179177
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -190.61854190
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 190.54088090
|
|
One electron energy -458.36908533
|
|
Two electron energy 163.90010037
|
|
Virial quotient -1.00388081
|
|
Correlation energy -0.66179177
|
|
!RSPT2 STATE 2.1 Energy -191.280333666070
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 1.07723922 2.85111929 0.00000000
|
|
Dipole moment /Debye 2.73788967 7.24634777 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -191.206634038248
|
|
|
|
Correlation energy -0.68490186
|
|
!RSPT3 STATE 2.1 Energy -191.303443758387
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1792.50 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 505.85 80.44 74.67 75.95 76.12 85.11 79.30 9.51 24.58 0.01
|
|
REAL TIME * 524.37 SEC
|
|
DISK USED * 5.92 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 4389 conf 8575 CSFs
|
|
N-1 el internal: 5790 conf 18914 CSFs
|
|
N-2 el internal: 3870 conf 19410 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 8 ( 8 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 258 ( 170 88 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -190.59253049
|
|
2 -190.61854190
|
|
1 -190.88317403
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.20D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 18914
|
|
|
|
Number of internal configurations: 4335
|
|
Number of singly external configurations: 2432444
|
|
Number of doubly external configurations: 3323958
|
|
Total number of contracted configurations: 5760737
|
|
Total number of uncontracted configurations: 350384919
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.69D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.18865130
|
|
Core energy: -203.94316121
|
|
Zeroth-order valence energy: -10.07025826
|
|
Zeroth-order total energy: -110.82476817
|
|
First-order energy: -79.76776232
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 366626 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 3 1.03670589 -0.01101177 -190.60354226 -0.01101177 -0.61095475 0.37D-01 0.12D+00 2.17
|
|
2 1 3 1.15962319 -0.65534839 -191.24787888 -0.64433662 0.00098385 0.14D-03 0.11D-03 7.03
|
|
3 1 3 1.15699865 -0.65512021 -191.24765070 0.00022818 -0.00033667 0.20D-05 0.55D-06 11.92
|
|
4 1 3 1.15713941 -0.65516674 -191.24769723 -0.00004654 0.00000965 0.28D-07 0.13D-07 16.79
|
|
5 1 3 1.15713747 -0.65516622 -191.24769671 0.00000053 -0.00000318 0.83D-09 0.19D-09 21.66
|
|
6 1 3 1.15713832 -0.65516648 -191.24769697 -0.00000026 0.00000012 0.22D-10 0.66D-11 26.53
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 3 1.15713832 -0.60802498 -191.20055547
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00241185 0.00121753
|
|
Space S -0.09099872 0.03584453
|
|
Space P -0.51461442 0.12007625
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.8%
|
|
S 5.6% 3.2%
|
|
P 0.8% 79.4% 3.0%
|
|
|
|
Initialization: 0.9%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 26.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00121753 gnorms= 0.03584453 gnormp= 0.12007625 gnorm= 1.15713832
|
|
ecorri= -0.00241185 ecorrs= -0.09099872 ecorrp= -0.51461442 ecorr= -0.65516648
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220/2\0 0.5778245
|
|
2222222220/\20 0.4624856
|
|
22222222202020 0.4182155
|
|
22222222202/0\ -0.2726387
|
|
2222222220//\\ -0.2171126
|
|
2222222220/20\ 0.1980222
|
|
22222222200220 -0.1732061
|
|
2222222220/\02 -0.1697389
|
|
222222222020/\ -0.1249205
|
|
22222222202002 -0.1213893
|
|
22222222202/\0 0.1001070
|
|
2222222220/0\2 -0.0669497
|
|
2222222220/02\ -0.0634429
|
|
222222222002/\ 0.0504423
|
|
|
|
|
|
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 0.00121753 -0.00241185 0.64996872
|
|
Singles 0.03584453 -0.09099868 -0.19610805
|
|
Pairs 0.12007625 -0.51461439 -1.10902715
|
|
Total 1.15713832 -0.60802491 -0.65516648
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -190.59253049
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 191.68193861
|
|
One electron energy -462.39247599
|
|
Two electron energy 167.95612773
|
|
Virial quotient -0.99773457
|
|
Correlation energy -0.65516648
|
|
!RSPT2 STATE 3.1 Energy -191.247696967622
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.44216592 -0.08380302 0.00000000
|
|
Dipole moment /Debye 1.12380007 -0.21299208 0.00000000
|
|
|
|
!RSPT expec <3.1|H|3.1> -191.180654035805
|
|
|
|
Correlation energy -0.68054026
|
|
!RSPT3 STATE 3.1 Energy -191.273070755261
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1792.50 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 576.80 70.94 80.44 74.67 75.95 76.12 85.11 79.30 9.51 24.58 0.01
|
|
REAL TIME * 597.02 SEC
|
|
DISK USED * 5.92 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: 4
|
|
Number of reference states: 1 Roots: 4
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 4389 conf 8575 CSFs
|
|
N-1 el internal: 5790 conf 18914 CSFs
|
|
N-2 el internal: 3870 conf 19410 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 8 ( 8 0 )
|
|
Number of active orbitals: 6 ( 2 4 )
|
|
Number of external orbitals: 258 ( 170 88 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
4 -190.55799376
|
|
2 -190.61854190
|
|
3 -190.59253049
|
|
1 -190.88317403
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 18914
|
|
|
|
Number of internal configurations: 4335
|
|
Number of singly external configurations: 2432444
|
|
Number of doubly external configurations: 3323958
|
|
Total number of contracted configurations: 5760737
|
|
Total number of uncontracted configurations: 350384919
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.44D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.18865130
|
|
Core energy: -203.94316121
|
|
Zeroth-order valence energy: -10.02214844
|
|
Zeroth-order total energy: -110.77665835
|
|
First-order energy: -79.78133541
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 366626 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 4 1.07061223 -0.02118367 -190.57917743 -0.02118367 -0.68408137 0.71D-01 0.12D+00 2.40
|
|
2 1 4 1.19212336 -0.73157045 -191.28956420 -0.71038678 0.00458311 0.59D-03 0.39D-03 7.25
|
|
3 1 4 1.18867941 -0.73256945 -191.29056320 -0.00099900 -0.00131427 0.17D-04 0.63D-05 12.13
|
|
4 1 4 1.18902774 -0.73271157 -191.29070533 -0.00014212 0.00015157 0.52D-06 0.23D-06 17.01
|
|
5 1 4 1.18900315 -0.73270528 -191.29069904 0.00000629 -0.00002933 0.21D-07 0.76D-08 21.87
|
|
6 1 4 1.18900652 -0.73270635 -191.29070010 -0.00000106 0.00000475 0.86D-09 0.32D-09 26.72
|
|
7 1 4 1.18900616 -0.73270624 -191.29069999 0.00000011 -0.00000092 0.39D-10 0.13D-10 31.58
|
|
8 1 4 1.18900622 -0.73270625 -191.29070001 -0.00000002 0.00000017 0.18D-11 0.61D-12 36.42
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 4 1.18900622 -0.67600439 -191.23399815
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00505382 0.00254827
|
|
Space S -0.15030083 0.06639380
|
|
Space P -0.52064974 0.12006415
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.9%
|
|
S 5.6% 3.3%
|
|
P 0.6% 80.8% 3.2%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 36.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00254827 gnorms= 0.06639380 gnormp= 0.12006415 gnorm= 1.18900622
|
|
ecorri= -0.00505382 ecorrs= -0.15030083 ecorrp= -0.52064974 ecorr= -0.73270625
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222202/\0 0.8914376
|
|
22222222202200 -0.2233237
|
|
22222222202020 0.1648278
|
|
222222222020/\ -0.1423876
|
|
2222222220/2\0 -0.1376927
|
|
22222222202/0\ 0.1307770
|
|
22222222/\2200 0.1298696
|
|
22222222200220 -0.1092930
|
|
2222222220//\\ 0.1087062
|
|
22222222200/\2 -0.0834233
|
|
22222222200/2\ -0.0732207
|
|
2222222220/\20 -0.0670955
|
|
222222222002/\ 0.0560733
|
|
2222222220/\02 0.0528685
|
|
2222222220/20\ -0.0514101
|
|
|
|
|
|
RESULTS FOR STATE 4.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00254827 -0.00505382 0.72175076
|
|
Singles 0.06639380 -0.15030081 -0.32581548
|
|
Pairs 0.12006415 -0.52064972 -1.12864153
|
|
Total 1.18900622 -0.67600435 -0.73270625
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -190.55799376
|
|
Nuclear energy 103.18865130
|
|
Kinetic energy 191.35245849
|
|
One electron energy -462.55453870
|
|
Two electron energy 168.07518739
|
|
Virial quotient -0.99967725
|
|
Correlation energy -0.73270625
|
|
!RSPT2 STATE 4.1 Energy -191.290700011305
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 4.1 Dipole moment 1.75581007 -0.14761174 0.00000000
|
|
Dipole moment /Debye 4.46253177 -0.37516704 0.00000000
|
|
|
|
!RSPT expec <4.1|H|4.1> -191.185506971000
|
|
|
|
Correlation energy -0.74611708
|
|
!RSPT3 STATE 4.1 Energy -191.304110841637
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1792.50 500 700 610 900 950 970 1000 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 7 19.41 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
|
|
CPU TIMES * 657.64 80.85 70.94 80.44 74.67 75.95 76.12 85.11 79.30 9.51 24.58
|
|
REAL TIME * 679.83 SEC
|
|
DISK USED * 5.92 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -191.304110841637
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
|
|
-191.30411084 -191.27307076 -191.30344376 -191.56788351 -191.30968367 -191.27644425 -191.30563803 -191.56858764
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|