1690 lines
70 KiB
Plaintext
1690 lines
70 KiB
Plaintext
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Working directory : /state/partition1/1197323/molpro.xwiQyg1hiz/
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Global scratch directory : /state/partition1/1197323/molpro.xwiQyg1hiz/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197323/molpro.xwiQyg1hiz/
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id : irsamc
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Nodes nprocs
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compute-15-2.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,cyanoformaldehyde, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation
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memory,2000,m
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file,2,cyanof_sa3cas7_avtz_as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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5
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -0.91561483 0.00000000 -1.22522833
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C -0.01092219 0.00000000 1.39523175
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N 0.64170259 0.00000000 3.48820325
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O 0.50833684 0.00000000 -3.00337867
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H -2.97202213 0.00000000 -1.42565674}
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BASIS=AVTZ
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INT
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{MULTI
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occ,13,4
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closed,10,0
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wf,28,1,0
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wf,28,2,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,28,1,0}
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{RS3,shift=0.3
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wf,28,2,0}
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{RS3,shift=0.3
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wf,28,2,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.14 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 * cyanoformaldehyde, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation
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64 bit serial version DATE: 01-Feb-22 TIME: 22:03:29
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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 cyanof_sa3cas7_avtz_as.wfu assigned. Implementation=df Size= 19.81 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 = 28.00000000
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_PROGRAM = MULTI
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_DMX(1:3) = -0.92283820 -0.72790901 -0.60551733
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.52049188 -1.13254630 0.67733231
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_DMX_SCF = -0.99318518
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.35982971
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_HOMO = 2.20000000
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_EHOMO = -0.49442499
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_LUMO = 3.20000000
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_ELUMO = 0.04928054
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_ENERGY(1:3) = -205.77354313 -205.62575628 -205.49388498
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 88.74919918
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 07-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYANOFORMALDEHYDE/molpro.xml
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_PGROUP = Cs
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_TIME = 13:43:39
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = 0.68498303 0.68498303 0.68498303
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = -0.52789198 -0.52789198 -0.52789198
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_DMX_NUC(1:3) = 0.02736860 0.02736860 0.02736860
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -0.01524283 -0.01524283 -0.01524283
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.06814499
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_TRDMY(1:3) = 0.02152439 0.00148910 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.07390413
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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 19.81 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.63 SEC
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DISK USED * 31.29 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry O S aug-cc-pVTZ selected for orbital group 3
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Library entry O P aug-cc-pVTZ selected for orbital group 3
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Library entry O D aug-cc-pVTZ selected for orbital group 3
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Library entry O F aug-cc-pVTZ selected for orbital group 3
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Library entry H S aug-cc-pVTZ selected for orbital group 4
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Library entry H P aug-cc-pVTZ selected for orbital group 4
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Library entry H D aug-cc-pVTZ selected for orbital group 4
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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 -0.915614830 0.000000000 -1.225228330
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2 C 6.00 -0.010922190 0.000000000 1.395231750
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3 N 7.00 0.641702590 0.000000000 3.488203250
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4 O 8.00 0.508336840 0.000000000 -3.003378670
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5 H 1.00 -2.972022130 0.000000000 -1.425656740
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Bond lengths in Bohr (Angstrom)
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1-2 2.772233721 1-4 2.278037969 1-5 2.066151623 2-3 2.192361467
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( 1.467002908) ( 1.205485779) ( 1.093360353) ( 1.160147727)
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Bond angles
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1-2-3 178.27156386 2-1-4 122.26525967 2-1-5 114.61358869 4-1-5 123.12115164
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NUCLEAR CHARGE: 28
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NUMBER OF PRIMITIVE AOS: 295
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NUMBER OF SYMMETRY AOS: 257
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NUMBER OF CONTRACTIONS: 207 ( 136A' + 71A" )
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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: 17 ( 13A' + 4A" )
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NUCLEAR REPULSION ENERGY 88.74919918
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Eigenvalues of metric
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1 0.247E-04 0.506E-04 0.860E-04 0.214E-03 0.371E-03 0.428E-03 0.693E-03 0.836E-03
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2 0.128E-02 0.210E-02 0.387E-02 0.585E-02 0.711E-02 0.110E-01 0.124E-01 0.154E-01
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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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644.350 MB (compressed) written to integral file ( 58.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 118101520. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998004 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 138590399. AND WROTE 114784334. INTEGRALS IN 332 RECORDS. CPU TIME: 1.01 SEC, REAL TIME: 1.50 SEC
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SORT2 READ 114784334. AND WROTE 118101520. INTEGRALS IN 2458 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 1.62 SEC
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FILE SIZES: FILE 1: 675.6 MBYTE, FILE 4: 1392.5 MBYTE, TOTAL: 2068.1 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 19 567.78 500 700 610 900 950 970 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 19.81 500 610 700 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 * 7.94 7.81 0.01
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REAL TIME * 9.91 SEC
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DISK USED * 1.95 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: 10 ( 10 0 )
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Number of active orbitals: 7 ( 3 4 )
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Number of external orbitals: 190 ( 123 67 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 254 (617 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2
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Number of states: 2
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Number of CSFs: 236 (608 determinants, 1225 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1897 ( 30 closed/active, 1230 closed/virtual, 0 active/active, 637 active/virtual )
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Total number of variables: 3730
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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 19 58 0 -205.63106146 -205.63106146 -0.00000000 0.00002567 0.00000000 0.00000002 0.20E-06 1.72
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.65E-08)
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Final energy: -205.63106146
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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 0.99830
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2.1 2.00000 0.00000 3 1 s 0.99900
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3.1 2.00000 0.00000 1 1 s 1.00033
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4.1 2.00000 0.00000 2 1 s 0.99957
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5.1 2.00000 0.00000 1 2 s 0.42338 4 2 s 0.81352
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6.1 2.00000 0.00000 2 2 s 0.58536 2 1 pz 0.32841 3 2 s 0.73079 3 1 pz -0.28363
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7.1 2.00000 0.00000 1 2 s 0.61066 1 1 pz 0.27603 2 2 s 0.33875 2 1 pz -0.37545
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4 2 s -0.35153 5 1 s 0.31683
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8.1 2.00000 0.00000 1 2 s -0.26177 1 1 px 0.30253 1 1 pz 0.45500 2 2 s 0.38261
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2 1 pz -0.27683 4 1 px 0.37531 5 1 s -0.46772
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9.1 2.00000 0.00000 1 1 px 0.57132 4 2 s -0.25123 4 1 px -0.33054 4 1 pz 0.55859
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5 1 s -0.50331 5 3 s 0.25339
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10.1 2.00000 0.00000 2 2 s -0.28516 2 1 pz -0.39618 3 2 s 0.49339 3 1 pz 0.71981
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11.1 1.00000 0.00000 4 1 px 0.70389 4 1 pz 0.53890 5 1 s 0.28937
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12.1 1.00000 0.00000 2 1 px 0.54911 3 1 px 0.63070
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13.1 1.00000 0.00000 2 1 px 0.85866 3 1 px -0.91039 3 1 pz 0.26272
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1.2 1.00000 0.00000 1 1 py 0.33367 2 1 py 0.56690 3 1 py 0.52798 4 1 py 0.28052
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2.2 1.00000 0.00000 1 1 py -0.41322 2 1 py 0.25792 3 1 py 0.38865 4 1 py -0.67680
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3.2 1.00000 0.00000 1 1 py 0.59840 2 1 py 0.26955 3 1 py -0.47233 4 1 py -0.59759
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4.2 1.00000 0.00000 1 1 py -0.64615 2 1 py 0.82651 3 1 py -0.73213 4 1 py 0.38080
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CI Coefficients of symmetry 1
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=============================
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220 2200 0.93932059
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220 2020 -0.16269008
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202 2200 -0.12572754
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220 0220 -0.07053158
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220 baab -0.06862344
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220 abba -0.06862344
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220 0202 -0.06659741
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220 abab 0.05389746
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220 baba 0.05389746
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220 2a0b 0.05222698
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220 2b0a -0.05222698
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2ba a20b 0.05179978
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2ab b20a 0.05179978
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Energy: -205.77354313
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CI Coefficients of symmetry 2
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=============================
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2b0 22a0 -0.17312754 0.61162340
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2a0 22b0 0.17312754 -0.61162340
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b20 22a0 0.60620467 0.16424206
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a20 22b0 -0.60620467 -0.16424206
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b20 2a20 -0.18894253 0.02196805
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a20 2b20 0.18894253 -0.02196805
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2b0 220a 0.03351351 0.18077248
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2a0 220b -0.03351351 -0.18077248
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2a0 2b20 -0.04502157 -0.17851046
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2b0 2a20 0.04502157 0.17851046
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a20 220b 0.15480199 -0.03587633
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b20 220a -0.15480199 0.03587633
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b02 22a0 -0.08677158 -0.00716225
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a02 22b0 0.08677158 0.00716225
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b20 a2ba 0.06086137 0.00803449
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a20 b2ab 0.06086137 0.00803449
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2b0 202a -0.00224123 -0.05430839
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2a0 202b 0.00224123 0.05430839
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Energy: -205.62575628 -205.49388497
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -205.773543133631
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Nuclear energy 88.74919918
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Kinetic energy 205.52027856
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One electron energy -455.18327720
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Two electron energy 160.66053488
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Virial ratio 2.00123231
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!MCSCF STATE 1.1 Dipole moment -0.92283822 0.00000000 -0.52049185
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Dipole moment /Debye -2.34546717 0.00000000 -1.32287167
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -205.625756276229
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Nuclear energy 88.74919918
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Kinetic energy 205.63668289
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One electron energy -454.86397953
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Two electron energy 160.48902407
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Virial ratio 1.99994686
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!MCSCF STATE 1.2 Dipole moment -0.72790900 0.00000000 -1.13254628
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Dipole moment /Debye -1.85003895 0.00000000 -2.87845697
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Results for state 2.2
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=====================
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!MCSCF STATE 2.2 Energy -205.493884974904
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Nuclear energy 88.74919918
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Kinetic energy 205.90966843
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One electron energy -455.01949474
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Two electron energy 160.77641058
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Virial ratio 1.99798075
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!MCSCF STATE 2.2 Dipole moment -0.60551731 0.00000000 0.67733247
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Dipole moment /Debye -1.53897068 0.00000000 1.72149466
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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|DMX|1.1> -0.922838221619 au = -2.345467167303 Debye
|
|
!MCSCF expec <1.2|DMX|1.2> -0.727908998660 au = -1.850038952815 Debye
|
|
!MCSCF expec <2.2|DMX|2.2> -0.605517310001 au = -1.538970684752 Debye
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.520491848384 au = -1.322871672015 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -1.132546278989 au = -2.878456971752 Debye
|
|
!MCSCF expec <2.2|DMZ|2.2> 0.677332471908 au = 1.721494663953 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.2> 0.021524385525 au = 0.054705947763 Debye
|
|
!MCSCF trans <1.1|DMY|2.2> 0.001489116048 au = 0.003784707566 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.63518 4 1 s 0.99830
|
|
2.1 2.00000 -15.60735 3 1 s 0.99900
|
|
3.1 2.00000 -11.35326 1 1 s 1.00033
|
|
4.1 2.00000 -11.31083 2 1 s 0.99957
|
|
5.1 2.00000 -1.45801 1 2 s 0.42338 4 2 s 0.81352
|
|
6.1 2.00000 -1.26190 2 2 s 0.58536 2 1 pz 0.32841 3 2 s 0.73079 3 1 pz -0.28363
|
|
7.1 2.00000 -0.95673 1 2 s 0.61066 1 1 pz 0.27603 2 2 s 0.33875 2 1 pz -0.37545
|
|
4 2 s -0.35153 5 1 s 0.31683
|
|
8.1 2.00000 -0.74693 1 2 s -0.26177 1 1 px 0.30253 1 1 pz 0.45500 2 2 s 0.38261
|
|
2 1 pz -0.27683 4 1 px 0.37531 5 1 s -0.46772
|
|
9.1 2.00000 -0.70301 1 1 px 0.57132 4 2 s -0.25123 4 1 px -0.33054 4 1 pz 0.55859
|
|
5 1 s -0.50331 5 3 s 0.25339
|
|
10.1 2.00000 -0.60401 2 2 s -0.28516 2 1 pz -0.39618 3 2 s 0.49339 3 1 pz 0.71981
|
|
11.1 1.65503 -0.44785 2 1 px 0.41335 3 1 px 0.36029 4 1 px 0.57510 4 1 pz 0.40501
|
|
5 1 s 0.27820
|
|
12.1 1.62703 -0.43530 2 1 px 0.42011 2 1 pz -0.25648 3 1 px 0.51875 4 1 px -0.43199
|
|
4 1 pz -0.40751
|
|
13.1 0.05779 0.26465 2 1 px 0.85570 3 1 px -0.91484 3 1 pz 0.26328
|
|
1.2 1.92927 -0.60389 1 1 py 0.48331 2 1 py 0.30429 4 1 py 0.64453
|
|
2.2 1.91260 -0.50534 2 1 py 0.53683 3 1 py 0.61681 4 1 py -0.40744
|
|
3.2 0.72141 -0.05982 1 1 py 0.62350 2 1 py 0.27101 3 1 py -0.47563 4 1 py -0.56162
|
|
4.2 0.09688 0.29842 1 1 py -0.64724 2 1 py 0.83033 3 1 py -0.72810 4 1 py 0.37688
|
|
|
|
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 2200 0.93216251
|
|
220 0220 -0.12380213
|
|
220 2020 -0.10279898
|
|
202 2200 -0.08335952
|
|
220 b2a0 -0.08252336
|
|
220 a2b0 0.08252336
|
|
220 2002 -0.06794253
|
|
ba2 2200 -0.06150460
|
|
ab2 2200 0.06150460
|
|
220 baab -0.05747184
|
|
220 abba -0.05747184
|
|
220 ba20 0.05076450
|
|
220 ab20 -0.05076450
|
|
022 2200 -0.05063480
|
|
|
|
Energy: -205.77354313
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
b20 22a0 0.48089890 0.40337979
|
|
a20 22b0 -0.48089890 -0.40337979
|
|
2b0 22a0 -0.42108709 0.47500718
|
|
2a0 22b0 0.42108709 -0.47500718
|
|
2b0 220a 0.09752325 0.14929162
|
|
2a0 220b -0.09752325 -0.14929162
|
|
2a0 2b20 -0.08007137 -0.13639718
|
|
2b0 2a20 0.08007137 0.13639718
|
|
b20 220a -0.12697624 0.11052188
|
|
a20 220b 0.12697624 -0.11052188
|
|
b20 2a20 -0.10728805 0.06417538
|
|
a20 2b20 0.10728805 -0.06417538
|
|
a20 b220 -0.07525186 0.10703406
|
|
b20 a220 0.07525186 -0.10703406
|
|
2a0 b220 0.06650451 0.10691038
|
|
2b0 a220 -0.06650451 -0.10691038
|
|
b02 22a0 -0.07084926 -0.00786186
|
|
a02 22b0 0.07084926 0.00786186
|
|
22a 2b00 -0.00197099 0.06207071
|
|
22b 2a00 0.00197099 -0.06207071
|
|
20b 22a0 -0.01973899 -0.06006909
|
|
20a 22b0 0.01973899 0.06006909
|
|
0b2 22a0 0.05650087 -0.00122052
|
|
0a2 22b0 -0.05650087 0.00122052
|
|
|
|
Energy: -205.62575628 -205.49388497
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 10.91 2.97 7.81 0.01
|
|
REAL TIME * 13.11 SEC
|
|
DISK USED * 1.95 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: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 185 conf 254 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6600 conf 37750 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
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: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 190 ( 123 67 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.98 sec, npass= 1 Memory used: 2.30 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -205.77354313
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5420
|
|
Number of singly external configurations: 2678900
|
|
Number of doubly external configurations: 1546060
|
|
Total number of contracted configurations: 4230380
|
|
Total number of uncontracted configurations: 362301804
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.44D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.74919918
|
|
Core energy: -212.50475638
|
|
Zeroth-order valence energy: -15.49351345
|
|
Zeroth-order total energy: -139.24907064
|
|
First-order energy: -66.52447249
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 332711 words, CPU-time: 0.01 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 1.04727802 -0.01418341 -205.78772654 -0.01418341 -0.56457178 0.47D-01 0.89D-01 2.04
|
|
2 1 1 1.13829678 -0.60923218 -206.38277531 -0.59504877 0.00100616 0.20D-03 0.16D-03 4.00
|
|
3 1 1 1.13823277 -0.61020898 -206.38375212 -0.00097681 -0.00067737 0.30D-05 0.75D-06 5.93
|
|
4 1 1 1.13835243 -0.61025367 -206.38379681 -0.00004469 0.00001104 0.34D-07 0.17D-07 7.88
|
|
5 1 1 1.13835592 -0.61025482 -206.38379795 -0.00000115 -0.00000617 0.76D-09 0.19D-09 9.82
|
|
6 1 1 1.13835690 -0.61025512 -206.38379825 -0.00000030 0.00000013 0.15D-10 0.46D-11 11.78
|
|
7 1 1 1.13835697 -0.61025514 -206.38379827 -0.00000002 -0.00000008 0.38D-12 0.84D-13 13.71
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.13835697 -0.56874805 -206.34229118
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00655153 0.00310227
|
|
Space S -0.13493742 0.04652341
|
|
Space P -0.42725910 0.08873129
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.0%
|
|
S 12.0% 7.7%
|
|
P 0.2% 62.1% 2.2%
|
|
|
|
Initialization: 11.6%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 13.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00310227 gnorms= 0.04652341 gnormp= 0.08873129 gnorm= 1.13835697
|
|
ecorri= -0.00655153 ecorrs= -0.13493742 ecorrp= -0.42725910 ecorr= -0.61025514
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202200 0.9321626
|
|
2222222200220 -0.1238035
|
|
222222220/2\0 0.1167049
|
|
2222222202020 -0.1027977
|
|
222222220/\/\ 0.1017682
|
|
222222/\22200 0.0869813
|
|
2222222022200 -0.0833594
|
|
2222222/\2/\0 -0.0805427
|
|
2222222/\2/0\ -0.0730008
|
|
222222220/\20 -0.0717902
|
|
22222222002/\ 0.0701839
|
|
2222222202002 -0.0679431
|
|
222222/2\2/0\ -0.0672575
|
|
2222222202/\0 -0.0672464
|
|
2222222202/0\ 0.0661045
|
|
22222222020/\ -0.0592658
|
|
222222220/20\ -0.0583254
|
|
2222220222200 -0.0506348
|
|
|
|
|
|
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 0.00310227 -0.00655153 0.59619582
|
|
Singles 0.04652341 -0.13493742 -0.28957024
|
|
Pairs 0.08873129 -0.42725909 -0.91688072
|
|
Total 1.13835697 -0.56874804 -0.61025514
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -205.77354313
|
|
Nuclear energy 88.74919918
|
|
Kinetic energy 205.94283297
|
|
One electron energy -454.87612315
|
|
Two electron energy 159.74312570
|
|
Virial quotient -1.00214120
|
|
Correlation energy -0.61025514
|
|
!RSPT2 STATE 1.1 Energy -206.383798270677
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.89151563 0.00000000 -0.51387900
|
|
Dipole moment /Debye -2.26585828 0.00000000 -1.30606459
|
|
|
|
!RSPT expec <1.1|H|1.1> -206.322521234697
|
|
|
|
Correlation energy -0.62493306
|
|
!RSPT3 STATE 1.1 Energy -206.398476189459
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 55.94 45.03 2.97 7.81 0.01
|
|
REAL TIME * 58.91 SEC
|
|
DISK USED * 1.95 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 172 conf 236 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6302 conf 37605 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
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: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 190 ( 123 67 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -205.62575628
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.53D-03
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5276
|
|
Number of singly external configurations: 2688980
|
|
Number of doubly external configurations: 1546060
|
|
Total number of contracted configurations: 4240316
|
|
Total number of uncontracted configurations: 360779541
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.79D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.74919918
|
|
Core energy: -212.50475638
|
|
Zeroth-order valence energy: -15.14785530
|
|
Zeroth-order total energy: -138.90341249
|
|
First-order energy: -66.72234378
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 332318 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 1.05141586 -0.01542476 -205.64118103 -0.01542476 -0.56683172 0.51D-01 0.90D-01 0.63
|
|
2 1 1 1.14815452 -0.62094035 -206.24669662 -0.60551559 -0.00380820 0.46D-03 0.19D-03 2.58
|
|
3 1 1 1.14904252 -0.62289462 -206.24865089 -0.00195427 -0.00116325 0.14D-04 0.14D-05 4.53
|
|
4 1 1 1.14934076 -0.62301565 -206.24877193 -0.00012103 -0.00007470 0.84D-06 0.54D-07 6.48
|
|
5 1 1 1.14937934 -0.62302854 -206.24878482 -0.00001289 -0.00002374 0.69D-07 0.26D-08 8.44
|
|
6 1 1 1.14938855 -0.62303140 -206.24878768 -0.00000286 -0.00000294 0.76D-08 0.21D-09 10.40
|
|
7 1 1 1.14939101 -0.62303214 -206.24878841 -0.00000074 -0.00000099 0.83D-09 0.23D-10 12.34
|
|
8 1 1 1.14939169 -0.62303234 -206.24878862 -0.00000020 -0.00000020 0.10D-09 0.24D-11 14.29
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.14939169 -0.57821483 -206.20397111
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00721069 0.00420261
|
|
Space S -0.14660097 0.05561010
|
|
Space P -0.42440317 0.08957899
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.0%
|
|
S 13.2% 8.7%
|
|
P 0.3% 69.7% 2.7%
|
|
|
|
Initialization: 1.1%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 14.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00420261 gnorms= 0.05561010 gnormp= 0.08957899 gnorm= 1.14939169
|
|
ecorri= -0.00721069 ecorrs= -0.14660097 ecorrp= -0.42440317 ecorr= -0.62303234
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2022\0 0.6800936
|
|
2222222/022\0 -0.5955073
|
|
222222/20220\ -0.1795717
|
|
222222/202\20 -0.1517277
|
|
2222222/0220\ 0.1379189
|
|
2222222/02\20 0.1132374
|
|
222222/20\220 0.1064224
|
|
222222/0222\0 -0.1001961
|
|
2222222/0\220 -0.0940518
|
|
222222/20\2/\ -0.0820175
|
|
2222220/222\0 0.0799044
|
|
222222//\2/\\ 0.0779167
|
|
2222222/0\2/\ 0.0671657
|
|
222222//\2\20 0.0661193
|
|
222222/2020\2 -0.0538614
|
|
222222/20202\ 0.0523553
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00420261 -0.00721069 0.60749304
|
|
Singles 0.05561010 -0.14660088 -0.31592797
|
|
Pairs 0.08957899 -0.42440316 -0.91459742
|
|
Total 1.14939169 -0.57821472 -0.62303234
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -205.62575628
|
|
Nuclear energy 88.74919918
|
|
Kinetic energy 206.15245537
|
|
One electron energy -454.63234947
|
|
Two electron energy 159.63436167
|
|
Virial quotient -1.00046729
|
|
Correlation energy -0.62303234
|
|
!RSPT2 STATE 1.2 Energy -206.248788617130
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.73437227 0.00000000 -1.05377721
|
|
Dipole moment /Debye -1.86646588 0.00000000 -2.67825909
|
|
|
|
!RSPT expec <1.2|H|1.2> -206.173573829277
|
|
|
|
Correlation energy -0.62965695
|
|
!RSPT3 STATE 1.2 Energy -206.255413225932
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 101.46 45.51 45.03 2.97 7.81 0.01
|
|
REAL TIME * 105.14 SEC
|
|
DISK USED * 1.95 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: 2 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 172 conf 236 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6302 conf 37605 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
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: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 190 ( 123 67 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -205.49388497
|
|
1 -205.62575628
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.50D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5276
|
|
Number of singly external configurations: 2688980
|
|
Number of doubly external configurations: 1546060
|
|
Total number of contracted configurations: 4240316
|
|
Total number of uncontracted configurations: 360779541
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.91D-01 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.74919918
|
|
Core energy: -212.50475638
|
|
Zeroth-order valence energy: -14.93254789
|
|
Zeroth-order total energy: -138.68810508
|
|
First-order energy: -66.80577989
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 332318 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 1.06234469 -0.01870341 -205.51258838 -0.01870341 -0.60033116 0.62D-01 0.94D-01 1.34
|
|
2 1 2 1.16080078 -0.65212025 -206.14600523 -0.63341685 -0.00157472 0.47D-03 0.28D-03 3.31
|
|
3 1 2 1.15960587 -0.65361754 -206.14750251 -0.00149728 -0.00118433 0.12D-04 0.24D-05 5.26
|
|
4 1 2 1.15993199 -0.65374217 -206.14762715 -0.00012464 -0.00001660 0.36D-06 0.76D-07 7.22
|
|
5 1 2 1.15994258 -0.65374609 -206.14763106 -0.00000391 -0.00002034 0.20D-07 0.22D-08 9.17
|
|
6 1 2 1.15994728 -0.65374753 -206.14763251 -0.00000144 -0.00000060 0.13D-08 0.13D-09 11.13
|
|
7 1 2 1.15994799 -0.65374774 -206.14763271 -0.00000021 -0.00000058 0.11D-09 0.77D-11 13.08
|
|
8 1 2 1.15994819 -0.65374780 -206.14763277 -0.00000006 -0.00000004 0.10D-10 0.64D-12 15.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.15994819 -0.60576334 -206.09964832
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00814553 0.00462215
|
|
Space S -0.15978851 0.06343145
|
|
Space P -0.43782930 0.09189459
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.6%
|
|
S 12.5% 8.4%
|
|
P 0.3% 66.4% 2.5%
|
|
|
|
Initialization: 1.1%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 15.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00462215 gnorms= 0.06343145 gnormp= 0.09189459 gnorm= 1.15994819
|
|
ecorri= -0.00814553 ecorrs= -0.15978851 ecorrp= -0.43782930 ecorr= -0.65374780
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/022\0 0.6717619
|
|
222222/2022\0 0.5704665
|
|
2222222/0220\ 0.2111361
|
|
2222222/02\20 0.1928862
|
|
222222/20220\ 0.1562968
|
|
222222/20\220 -0.1513646
|
|
2222222/0\220 -0.1511994
|
|
222222/202\20 0.0907690
|
|
22222222/2\00 -0.0877821
|
|
22222220/22\0 -0.0849458
|
|
222222//\22\0 -0.0592371
|
|
2222222/0022\ -0.0563877
|
|
2222222/0/\2\ -0.0506353
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00462215 -0.00814553 0.63616623
|
|
Singles 0.06343145 -0.15978848 -0.34489170
|
|
Pairs 0.09189459 -0.43782930 -0.94502232
|
|
Total 1.15994819 -0.60576330 -0.65374780
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -205.49388497
|
|
Nuclear energy 88.74919918
|
|
Kinetic energy 206.18289917
|
|
One electron energy -454.52392057
|
|
Two electron energy 159.62708862
|
|
Virial quotient -0.99982896
|
|
Correlation energy -0.65374780
|
|
!RSPT2 STATE 2.2 Energy -206.147632771819
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment -0.59589505 0.00000000 0.59015905
|
|
Dipole moment /Debye -1.51451494 0.00000000 1.49993644
|
|
|
|
!RSPT expec <2.2|H|2.2> -206.062318921113
|
|
|
|
Correlation energy -0.65935392
|
|
!RSPT3 STATE 2.2 Energy -206.153238896817
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 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 * 147.74 46.28 45.51 45.03 2.97 7.81 0.01
|
|
REAL TIME * 152.13 SEC
|
|
DISK USED * 1.95 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: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 185 conf 254 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6600 conf 37750 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
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: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 190 ( 123 67 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -205.77354313
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5420
|
|
Number of singly external configurations: 2678900
|
|
Number of doubly external configurations: 1546060
|
|
Total number of contracted configurations: 4230380
|
|
Total number of uncontracted configurations: 362301804
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.44D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.74919918
|
|
Core energy: -212.50475638
|
|
Zeroth-order valence energy: -10.61193226
|
|
Zeroth-order total energy: -134.36748945
|
|
First-order energy: -71.40605369
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 332711 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 1.04457672 -0.01337302 -205.78691615 -0.01337302 -0.56062362 0.45D-01 0.89D-01 0.62
|
|
2 1 1 1.13502222 -0.60440298 -206.37794612 -0.59102997 0.00084618 0.16D-03 0.15D-03 2.57
|
|
3 1 1 1.13495257 -0.60531705 -206.37886018 -0.00091407 -0.00063417 0.23D-05 0.66D-06 4.52
|
|
4 1 1 1.13506604 -0.60535887 -206.37890200 -0.00004182 0.00000770 0.22D-07 0.15D-07 6.46
|
|
5 1 1 1.13506916 -0.60535989 -206.37890303 -0.00000102 -0.00000542 0.45D-09 0.15D-09 8.42
|
|
6 1 1 1.13507005 -0.60536016 -206.37890330 -0.00000027 0.00000006 0.69D-11 0.34D-11 10.35
|
|
7 1 1 1.13507011 -0.60536018 -206.37890331 -0.00000002 -0.00000006 0.16D-12 0.55D-13 12.28
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.13507011 -0.56483914 -206.33838228
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00636877 0.00290449
|
|
Space S -0.13225700 0.04406913
|
|
Space P -0.42621337 0.08809649
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 13.5% 8.6%
|
|
P 0.3% 69.2% 2.6%
|
|
|
|
Initialization: 1.2%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 12.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00290449 gnorms= 0.04406913 gnormp= 0.08809649 gnorm= 1.13507011
|
|
ecorri= -0.00636877 ecorrs= -0.13225700 ecorrp= -0.42621337 ecorr= -0.60536018
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202200 0.9321626
|
|
2222222200220 -0.1238035
|
|
222222220/2\0 0.1167049
|
|
2222222202020 -0.1027977
|
|
222222220/\/\ 0.1017682
|
|
222222/\22200 0.0869813
|
|
2222222022200 -0.0833594
|
|
2222222/\2/\0 -0.0805427
|
|
2222222/\2/0\ -0.0730008
|
|
222222220/\20 -0.0717902
|
|
22222222002/\ 0.0701839
|
|
2222222202002 -0.0679431
|
|
222222/2\2/0\ -0.0672575
|
|
2222222202/\0 -0.0672464
|
|
2222222202/0\ 0.0661045
|
|
22222222020/\ -0.0592658
|
|
222222220/20\ -0.0583254
|
|
2222220222200 -0.0506348
|
|
|
|
|
|
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 0.00290449 -0.00636877 0.59170885
|
|
Singles 0.04406913 -0.13225700 -0.28348999
|
|
Pairs 0.08809649 -0.42621337 -0.91357904
|
|
Total 1.13507011 -0.56483914 -0.60536018
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -205.77354313
|
|
Nuclear energy 88.74919918
|
|
Kinetic energy 205.94102174
|
|
One electron energy -454.87610375
|
|
Two electron energy 159.74800126
|
|
Virial quotient -1.00212625
|
|
Correlation energy -0.60536018
|
|
!RSPT2 STATE 1.1 Energy -206.378903311729
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.89839205 0.00000000 -0.51415001
|
|
Dipole moment /Debye -2.28333526 0.00000000 -1.30675338
|
|
|
|
!RSPT expec <1.1|H|1.1> -206.323947418505
|
|
|
|
Correlation energy -0.62474746
|
|
!RSPT3 STATE 1.1 Energy -206.398290593356
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 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 * 191.17 43.42 46.28 45.51 45.03 2.97 7.81 0.01
|
|
REAL TIME * 196.19 SEC
|
|
DISK USED * 1.95 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 172 conf 236 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6302 conf 37605 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
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: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 190 ( 123 67 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -205.62575628
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.53D-03
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5276
|
|
Number of singly external configurations: 2688980
|
|
Number of doubly external configurations: 1546060
|
|
Total number of contracted configurations: 4240316
|
|
Total number of uncontracted configurations: 360779541
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.79D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.74919918
|
|
Core energy: -212.50475638
|
|
Zeroth-order valence energy: -10.54106213
|
|
Zeroth-order total energy: -134.29661932
|
|
First-order energy: -71.32913695
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 332318 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 1.04432350 -0.01329705 -205.63905333 -0.01329705 -0.55535557 0.44D-01 0.87D-01 0.61
|
|
2 1 1 1.13717658 -0.60530138 -206.23105765 -0.59200433 -0.00340420 0.30D-03 0.16D-03 2.54
|
|
3 1 1 1.13773059 -0.60688687 -206.23264315 -0.00158549 -0.00096051 0.65D-05 0.97D-06 4.47
|
|
4 1 1 1.13795085 -0.60697279 -206.23272906 -0.00008591 -0.00005404 0.16D-06 0.30D-07 6.40
|
|
5 1 1 1.13796776 -0.60697833 -206.23273461 -0.00000554 -0.00001453 0.61D-08 0.64D-09 8.33
|
|
6 1 1 1.13797114 -0.60697936 -206.23273564 -0.00000103 -0.00000133 0.27D-09 0.26D-10 10.26
|
|
7 1 1 1.13797169 -0.60697952 -206.23273579 -0.00000016 -0.00000034 0.14D-10 0.11D-11 12.17
|
|
8 1 1 1.13797180 -0.60697955 -206.23273582 -0.00000003 -0.00000004 0.81D-12 0.58D-13 14.09
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.13797180 -0.56558801 -206.19134428
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00653856 0.00327796
|
|
Space S -0.13850946 0.04740788
|
|
Space P -0.42053999 0.08728596
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 13.3% 8.6%
|
|
P 0.3% 69.8% 2.8%
|
|
|
|
Initialization: 1.1%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 14.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00327796 gnorms= 0.04740788 gnormp= 0.08728596 gnorm= 1.13797180
|
|
ecorri= -0.00653856 ecorrs= -0.13850946 ecorrp= -0.42053999 ecorr= -0.60697955
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2022\0 0.6800936
|
|
2222222/022\0 -0.5955073
|
|
222222/20220\ -0.1795717
|
|
222222/202\20 -0.1517277
|
|
2222222/0220\ 0.1379189
|
|
2222222/02\20 0.1132374
|
|
222222/20\220 0.1064224
|
|
222222/0222\0 -0.1001961
|
|
2222222/0\220 -0.0940518
|
|
222222/20\2/\ -0.0820175
|
|
2222220/222\0 0.0799044
|
|
222222//\2/\\ 0.0779167
|
|
2222222/0\2/\ 0.0671657
|
|
222222//\2\20 0.0661193
|
|
222222/2020\2 -0.0538614
|
|
222222/20202\ 0.0523553
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00327796 -0.00653856 0.59294538
|
|
Singles 0.04740788 -0.13850944 -0.29729203
|
|
Pairs 0.08728596 -0.42053998 -0.90263290
|
|
Total 1.13797180 -0.56558799 -0.60697955
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -205.62575628
|
|
Nuclear energy 88.74919918
|
|
Kinetic energy 206.13018646
|
|
One electron energy -454.62783136
|
|
Two electron energy 159.64589635
|
|
Virial quotient -1.00049750
|
|
Correlation energy -0.60697955
|
|
!RSPT2 STATE 1.2 Energy -206.232735823758
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.73312458 0.00000000 -1.07142448
|
|
Dipole moment /Debye -1.86329477 0.00000000 -2.72311103
|
|
|
|
!RSPT expec <1.2|H|1.2> -206.177380954659
|
|
|
|
Correlation energy -0.62773333
|
|
!RSPT3 STATE 1.2 Energy -206.253489605029
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 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 * 236.22 45.05 43.42 46.28 45.51 45.03 2.97 7.81 0.01
|
|
REAL TIME * 241.96 SEC
|
|
DISK USED * 1.95 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: 2 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 172 conf 236 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6302 conf 37605 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
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: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 190 ( 123 67 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -205.49388497
|
|
1 -205.62575628
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.50D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5276
|
|
Number of singly external configurations: 2688980
|
|
Number of doubly external configurations: 1546060
|
|
Total number of contracted configurations: 4240316
|
|
Total number of uncontracted configurations: 360779541
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.91D-01 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 88.74919918
|
|
Core energy: -212.50475638
|
|
Zeroth-order valence energy: -10.32210662
|
|
Zeroth-order total energy: -134.07766381
|
|
First-order energy: -71.41622116
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 332318 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 1.05230864 -0.01569259 -205.50957757 -0.01569259 -0.58642907 0.52D-01 0.92D-01 1.33
|
|
2 1 2 1.14780008 -0.63424707 -206.12813204 -0.61855448 -0.00164994 0.32D-03 0.22D-03 3.25
|
|
3 1 2 1.14641811 -0.63538282 -206.12926779 -0.00113575 -0.00095264 0.57D-05 0.15D-05 5.18
|
|
4 1 2 1.14670313 -0.63548638 -206.12937136 -0.00010356 -0.00002208 0.12D-06 0.34D-07 7.11
|
|
5 1 2 1.14670646 -0.63548772 -206.12937270 -0.00000134 -0.00001317 0.38D-08 0.72D-09 9.04
|
|
6 1 2 1.14670937 -0.63548861 -206.12937358 -0.00000089 -0.00000062 0.14D-09 0.25D-10 10.97
|
|
7 1 2 1.14670960 -0.63548867 -206.12937365 -0.00000007 -0.00000028 0.62D-11 0.91D-12 12.89
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.14670960 -0.59147579 -206.08536077
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00743417 0.00357870
|
|
Space S -0.15006391 0.05344103
|
|
Space P -0.43397771 0.08968987
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.7%
|
|
S 12.6% 8.1%
|
|
P 0.4% 65.2% 2.6%
|
|
|
|
Initialization: 1.2%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 12.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00357870 gnorms= 0.05344103 gnormp= 0.08968987 gnorm= 1.14670960
|
|
ecorri= -0.00743417 ecorrs= -0.15006391 ecorrp= -0.43397771 ecorr= -0.63548867
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/022\0 0.6717619
|
|
222222/2022\0 0.5704665
|
|
2222222/0220\ 0.2111361
|
|
2222222/02\20 0.1928862
|
|
222222/20220\ 0.1562968
|
|
222222/20\220 -0.1513646
|
|
2222222/0\220 -0.1511994
|
|
222222/202\20 0.0907690
|
|
22222222/2\00 -0.0877821
|
|
22222220/22\0 -0.0849458
|
|
222222//\22\0 -0.0592371
|
|
2222222/0022\ -0.0563877
|
|
2222222/0/\2\ -0.0506353
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00357870 -0.00743416 0.61951391
|
|
Singles 0.05344103 -0.15006389 -0.32246090
|
|
Pairs 0.08968987 -0.43397770 -0.93254168
|
|
Total 1.14670960 -0.59147575 -0.63548867
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -205.49388497
|
|
Nuclear energy 88.74919918
|
|
Kinetic energy 206.20355823
|
|
One electron energy -454.57255471
|
|
Two electron energy 159.69398188
|
|
Virial quotient -0.99964024
|
|
Correlation energy -0.63548867
|
|
!RSPT2 STATE 2.2 Energy -206.129373646985
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment -0.59893942 0.00000000 0.61051062
|
|
Dipole moment /Debye -1.52225244 0.00000000 1.55166159
|
|
|
|
!RSPT expec <2.2|H|2.2> -206.065527493012
|
|
|
|
Correlation energy -0.65550799
|
|
!RSPT3 STATE 2.2 Energy -206.149392962810
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 606.94 500 700 610 900 950 970 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 19.81 500 610 700 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 * 280.06 43.84 45.05 43.42 46.28 45.51 45.03 2.97 7.81 0.01
|
|
REAL TIME * 286.46 SEC
|
|
DISK USED * 1.95 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -206.149392962810
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-206.14939296 -206.25348961 -206.39829059 -206.15323890 -206.25541323 -206.39847619 -205.49388497
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|