1261 lines
53 KiB
Plaintext
1261 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1195114/molpro.h9seeq9WjT/
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Global scratch directory : /state/partition1/1195114/molpro.h9seeq9WjT/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195114/molpro.h9seeq9WjT/
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id : irsamc
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Nodes nprocs
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compute-14-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation
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memory,2000,m
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file,2,pyrr_sa2cas6_avtz_3b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.11924634 0.62676569
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C 0.00000000 -2.11924634 0.62676569
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C 0.00000000 1.34568862 -1.85506908
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C 0.00000000 -1.34568862 -1.85506908
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N 0.00000000 0.00000000 2.10934391
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H 0.00000000 0.00000000 4.00257355
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H 0.00000000 3.97648410 1.44830201
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H 0.00000000 -3.97648410 1.44830201
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H 0.00000000 2.56726559 -3.47837232
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H 0.00000000 -2.56726559 -3.47837232}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,7,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,2,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation
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64 bit serial version DATE: 13-Jan-22 TIME: 00:03:24
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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 pyrr_sa2cas6_avtz_3b1.wfu assigned. Implementation=df Size= 20.24 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 = 36.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = 0.76313354 -0.90666680
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.77875663
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_HOMO = 1.40000000
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_EHOMO = -0.29290281
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_LUMO = 10.10000000
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_ELUMO = 0.17903199
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_ENERGY(1:2) = -208.92699537 -208.73653822
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 161.27557595
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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 = 15-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRROLE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:43:33
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 1.54359427 1.54359427
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -0.03180038 -0.03180038
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.24 500 610 700 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 * 0.26 SEC
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DISK USED * 31.72 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 2.119246340 0.626765690
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2 C 6.00 0.000000000 -2.119246340 0.626765690
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3 C 6.00 0.000000000 1.345688620 -1.855069080
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4 C 6.00 0.000000000 -1.345688620 -1.855069080
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5 N 7.00 0.000000000 0.000000000 2.109343910
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6 H 1.00 0.000000000 0.000000000 4.002573550
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7 H 1.00 0.000000000 3.976484100 1.448302010
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8 H 1.00 0.000000000 -3.976484100 1.448302010
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9 H 1.00 0.000000000 2.567265590 -3.478372320
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10 H 1.00 0.000000000 -2.567265590 -3.478372320
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Bond lengths in Bohr (Angstrom)
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1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135
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( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255)
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2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640
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( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981)
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Bond angles
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1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147
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2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997
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3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374
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4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 470
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NUMBER OF SYMMETRY AOS: 415
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NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 25 ( 11A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.27557595
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Eigenvalues of metric
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1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03
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2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01
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3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03
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4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-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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2605.711 MB (compressed) written to integral file ( 60.8%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.67 SEC, REAL TIME: 11.55 SEC
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SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.04 SEC, REAL TIME: 6.58 SEC
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FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 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 2236.16 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.24 500 610 700 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 * 37.37 37.25 0.01
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REAL TIME * 44.25 SEC
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DISK USED * 7.54 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 15 ( 9 0 6 0 )
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Number of active orbitals: 6 ( 0 3 1 2 )
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Number of external orbitals: 324 ( 113 59 101 51 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 56 (104 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 48 (60 determinants, 225 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2009 ( 6 closed/active, 1623 closed/virtual, 0 active/active, 380 active/virtual )
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Total number of variables: 2173
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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 9 8 0 -208.83176680 -208.83176680 -0.00000000 0.00000010 0.00000000 0.00000000 0.58E-06 4.96
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.26E-10)
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Final energy: -208.83176680
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 5 1 s 0.99935
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2.1 2.00000 0.00000 1 1 s 1.00056
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3.1 2.00000 0.00000 3 1 s 1.00071
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4.1 2.00000 0.00000 1 2 s 0.48442 3 2 s 0.25188 3 4 s -0.42027 5 2 s 0.69757
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5.1 2.00000 0.00000 1 1 pz -0.29665 3 2 s 0.72638 5 2 s -0.41787 6 1 s -0.29520
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6.1 2.00000 0.00000 1 2 s 0.42271 3 2 s -0.40950 3 1 pz 0.32783 5 1 pz -0.47136
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6 1 s -0.52300 9 1 s -0.34485
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7.1 2.00000 0.00000 1 2 s 0.39491 1 1 py 0.53355 3 1 py 0.30342 5 1 pz 0.28080
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7 1 s 0.63451 7 3 s -0.29407
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8.1 2.00000 0.00000 1 1 pz -0.45528 3 1 pz 0.58688 5 1 pz 0.43468 6 1 s 0.42507
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9 1 s -0.52747
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9.1 2.00000 0.00000 1 1 pz -0.38596 3 1 py 0.80827 7 1 s -0.41015 9 1 s 0.39318
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1.2 1.00000 0.00000 1 1 px 0.45624 5 1 px 0.69043
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2.2 1.00000 0.00000 3 1 px 0.74716 5 1 px -0.38428
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3.2 1.00000 0.00000 1 1 px 0.91349 3 1 px -0.47772 5 1 px -0.66229
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1.3 2.00000 0.00000 1 1 s 1.00085
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2.3 2.00000 0.00000 3 1 s 1.00031
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3.3 2.00000 0.00000 1 2 s 0.79013 3 2 s 0.40207 5 1 py 0.30453 7 1 s 0.30940
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7 3 s -0.26378
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4.3 2.00000 0.00000 1 4 s 0.39907 1 1 pz 0.49058 3 2 s -0.57543 3 1 py -0.26256
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5 1 py 0.40309 9 1 s -0.43849 9 3 s 0.31961
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5.3 2.00000 0.00000 1 4 s 0.26729 1 1 py 0.69280 5 1 py -0.46540 7 1 s 0.70493
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7 3 s -0.45521
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6.3 2.00000 0.00000 1 1 pz -0.50424 3 4 s -0.31420 3 5 s -0.33913 3 1 pz 0.65088
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9 1 s -0.67866 9 3 s 0.37989
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7.3 1.00000 0.00000 1 4 s 0.61356 1 5 s 1.39161 1 3 py -0.75857 1 4 py -1.71454
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1 4 pz -1.01579 3 5 s -0.31517 3 3 py -0.60595 3 3 pz -0.34922
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3 4 py -0.79648 3 3 d1- 0.40487 5 4 py 0.44657 7 4 s 3.34142
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9 3 s 0.96337 9 4 s 0.73996
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1.4 1.00000 0.00000 1 1 px 0.77272 3 1 px 0.43854
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2.4 1.00000 0.00000 1 1 px -0.62763 3 1 px 1.06878
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CI Coefficients of symmetry 1
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=============================
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220 0 20 0.96632971
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222 0 00 -0.12572840
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200 0 22 -0.09338007
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2ab 0 ba -0.07854946
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2ba 0 ab -0.07854946
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220 0 02 -0.07132729
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022 0 20 -0.05747036
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202 0 20 -0.05476596
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2ba 0 ba 0.05155583
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2ab 0 ab 0.05155583
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Energy: -208.92699536
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CI Coefficients of symmetry 2
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=============================
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220 a a0 0.95960674
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200 a 2a 0.12686822
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a2a a b0 0.11037741
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200 a a2 -0.10859467
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022 a a0 -0.07824326
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b2a a a0 -0.06863382
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202 a a0 -0.06225682
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220 a 0a -0.06174962
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2ab a 0a 0.06172199
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2ba a 0a -0.05391021
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Energy: -208.73653823
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -208.926995363400
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Nuclear energy 161.27557595
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Kinetic energy 209.21850909
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One electron energy -602.59070770
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Two electron energy 232.38813639
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Virial ratio 1.99860665
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.76313380
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Dipole moment /Debye 0.00000000 0.00000000 1.93956559
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -208.736538228388
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Nuclear energy 161.27557595
|
|
Kinetic energy 208.10514032
|
|
One electron energy -595.28603593
|
|
Two electron energy 225.27392175
|
|
Virial ratio 2.00303403
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.90666719
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.30436720
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> 0.763133795087 au = 1.939565590918 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.906667190610 au = -2.304367198312 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.66653 5 1 s 0.99935
|
|
2.1 2.00000 -11.31708 1 1 s 1.00056
|
|
3.1 2.00000 -11.26524 3 1 s 1.00071
|
|
4.1 2.00000 -1.35586 1 2 s 0.48442 3 2 s 0.25188 3 4 s -0.42027 5 2 s 0.69757
|
|
5.1 2.00000 -1.10146 1 1 pz -0.29665 3 2 s 0.72638 5 2 s -0.41787 6 1 s -0.29520
|
|
6.1 2.00000 -0.84890 1 2 s 0.42271 3 2 s -0.40950 3 1 pz 0.32783 5 1 pz -0.47136
|
|
6 1 s -0.52300 9 1 s -0.34485
|
|
7.1 2.00000 -0.79381 1 2 s 0.39491 1 1 py 0.53355 3 1 py 0.30342 5 1 pz 0.28080
|
|
7 1 s 0.63451 7 3 s -0.29407
|
|
8.1 2.00000 -0.65006 1 1 pz -0.45528 3 1 pz 0.58688 5 1 pz 0.43468 6 1 s 0.42507
|
|
9 1 s -0.52747
|
|
9.1 2.00000 -0.58392 1 1 pz -0.38596 3 1 py 0.80827 7 1 s -0.41015 9 1 s 0.39318
|
|
1.2 1.96975 -0.61427 1 1 px 0.46873 3 1 px 0.29836 5 1 px 0.61382
|
|
2.2 1.93736 -0.39227 3 1 px 0.69997 5 1 px -0.51361
|
|
3.2 0.06559 0.18111 1 1 px 0.91831 3 1 px -0.48120 5 1 px -0.64993
|
|
1.3 2.00000 -11.31711 1 1 s 1.00085
|
|
2.3 2.00000 -11.26418 3 1 s 1.00031
|
|
3.3 2.00000 -1.03783 1 2 s 0.79013 3 2 s 0.40207 5 1 py 0.30453 7 1 s 0.30940
|
|
7 3 s -0.26378
|
|
4.3 2.00000 -0.82651 1 4 s 0.39907 1 1 pz 0.49058 3 2 s -0.57543 3 1 py -0.26256
|
|
5 1 py 0.40309 9 1 s -0.43849 9 3 s 0.31961
|
|
5.3 2.00000 -0.64010 1 4 s 0.26729 1 1 py 0.69280 5 1 py -0.46540 7 1 s 0.70493
|
|
7 3 s -0.45521
|
|
6.3 2.00000 -0.60551 1 1 pz -0.50424 3 4 s -0.31420 3 5 s -0.33913 3 1 pz 0.65088
|
|
9 1 s -0.67866 9 3 s 0.37989
|
|
7.3 0.50000 0.01706 1 4 s 0.61356 1 5 s 1.39161 1 3 py -0.75857 1 4 py -1.71454
|
|
1 4 pz -1.01579 3 5 s -0.31517 3 3 py -0.60595 3 3 pz -0.34922
|
|
3 4 py -0.79648 3 3 d1- 0.40487 5 4 py 0.44657 7 4 s 3.34142
|
|
9 3 s 0.96337 9 4 s 0.73996
|
|
1.4 1.46827 -0.28240 1 1 px 0.76469 3 1 px 0.45207
|
|
2.4 0.05903 0.24580 1 1 px -0.63739 3 1 px 1.06313
|
|
|
|
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 0 20 0.96735525
|
|
222 0 00 -0.12572840
|
|
200 0 22 -0.08349890
|
|
220 0 02 -0.07189226
|
|
2ba 0 ab -0.07182681
|
|
2ab 0 ba -0.07182681
|
|
202 0 20 -0.06351251
|
|
2ab 0 ab 0.05300736
|
|
2ba 0 ba 0.05300736
|
|
|
|
Energy: -208.92699536
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
220 a a0 0.95774048
|
|
200 a 2a 0.12309203
|
|
a2a a b0 0.10888469
|
|
200 a a2 -0.09595320
|
|
b2a a a0 -0.07516204
|
|
220 a 0a -0.07294919
|
|
202 a a0 -0.07288244
|
|
022 a a0 -0.06654736
|
|
2ba a 0a -0.05842219
|
|
2ab a 0a 0.05829304
|
|
|
|
Energy: -208.73653823
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.18 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 46.23 8.86 37.25 0.01
|
|
REAL TIME * 53.88 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 324 ( 113 59 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.58 sec, npass= 1 Memory used: 4.56 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.92699536
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3592
|
|
Number of singly external configurations: 1671346
|
|
Number of doubly external configurations: 3410696
|
|
Total number of contracted configurations: 5085634
|
|
Total number of uncontracted configurations: 226157910
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70918011
|
|
Zeroth-order valence energy: -17.15178117
|
|
Zeroth-order total energy: -107.58538533
|
|
First-order energy: -101.34161003
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 420343 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 1.05801299 -0.01740390 -208.94439926 -0.01740390 -0.77282923 0.58D-01 0.16D+00 5.64
|
|
2 1 1 1.21466596 -0.81499005 -209.74198542 -0.79758615 0.00486430 0.56D-03 0.55D-03 7.68
|
|
3 1 1 1.20451984 -0.81405760 -209.74105297 0.00093245 -0.00109152 0.93D-05 0.56D-05 9.70
|
|
4 1 1 1.20521847 -0.81429081 -209.74128618 -0.00023321 0.00010031 0.18D-06 0.10D-06 11.73
|
|
5 1 1 1.20516027 -0.81427371 -209.74126907 0.00001711 -0.00001374 0.36D-08 0.19D-08 13.75
|
|
6 1 1 1.20516789 -0.81427601 -209.74127138 -0.00000231 0.00000160 0.78D-10 0.42D-10 15.80
|
|
7 1 1 1.20516695 -0.81427573 -209.74127110 0.00000028 -0.00000022 0.18D-11 0.90D-12 17.83
|
|
8 1 1 1.20516709 -0.81427577 -209.74127114 -0.00000004 0.00000003 0.41D-13 0.22D-13 19.87
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20516709 -0.75272565 -209.67972101
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00241678 0.00114474
|
|
Space S -0.12833184 0.05234800
|
|
Space P -0.62197703 0.15167435
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 6.8% 3.7%
|
|
P 0.2% 56.5% 3.3%
|
|
|
|
Initialization: 26.2%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 19.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00114474 gnorms= 0.05234800 gnormp= 0.15167435 gnorm= 1.20516709
|
|
ecorri= -0.00241678 ecorrs= -0.12833184 ecorrp= -0.62197703 ecorr= -0.81427577
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9673552
|
|
2222222222222000 -0.1257284
|
|
2222222/\22220/\ 0.1248342
|
|
2222222002222022 -0.0834988
|
|
222222/2/22220\\ 0.0788011
|
|
2222222202222002 -0.0718922
|
|
2222222022222020 -0.0635126
|
|
|
|
|
|
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 0.00114474 -0.00241678 0.80904696
|
|
Singles 0.05234800 -0.12833183 -0.27765097
|
|
Pairs 0.15167435 -0.62197703 -1.34567176
|
|
Total 1.20516709 -0.75272564 -0.81427577
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.92699536
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.36572450
|
|
One electron energy -601.34943823
|
|
Two electron energy 230.33259115
|
|
Virial quotient -1.00179374
|
|
Correlation energy -0.81427577
|
|
!RSPT2 STATE 1.1 Energy -209.741271135510
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.75300026
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.91381040
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.617911448177
|
|
|
|
Correlation energy -0.83266931
|
|
!RSPT3 STATE 1.1 Energy -209.759664673536
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.18 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 103.99 57.76 8.86 37.25 0.01
|
|
REAL TIME * 113.51 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 24 conf 48 CSFs
|
|
N elec internal: 5361 conf 17309 CSFs
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
|
N-2 el internal: 2074 conf 27524 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 324 ( 113 59 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.73653823
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.93D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 34219
|
|
|
|
Number of internal configurations: 4420
|
|
Number of singly external configurations: 2406279
|
|
Number of doubly external configurations: 3396008
|
|
Total number of contracted configurations: 5806707
|
|
Total number of uncontracted configurations: 387934287
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70918011
|
|
Zeroth-order valence energy: -21.33084772
|
|
Zeroth-order total energy: -111.76445189
|
|
First-order energy: -96.97208634
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 490997 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 1.05789146 -0.01736744 -208.75390567 -0.01736744 -0.70716997 0.58D-01 0.14D+00 0.74
|
|
2 1 1 1.19657016 -0.78023118 -209.51676941 -0.76286374 -0.00106758 0.14D-03 0.21D-03 3.53
|
|
3 1 1 1.20259124 -0.78293565 -209.51947388 -0.00270447 -0.00035614 0.16D-05 0.77D-06 6.29
|
|
4 1 1 1.20293608 -0.78304371 -209.51958194 -0.00010806 -0.00001563 0.17D-07 0.17D-07 9.06
|
|
5 1 1 1.20295495 -0.78304943 -209.51958766 -0.00000572 -0.00000251 0.77D-09 0.25D-09 11.82
|
|
6 1 1 1.20295681 -0.78304999 -209.51958822 -0.00000056 -0.00000021 0.14D-10 0.12D-10 14.60
|
|
7 1 1 1.20295704 -0.78305006 -209.51958829 -0.00000007 -0.00000003 0.76D-12 0.28D-12 17.39
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20295704 -0.72216295 -209.45870117
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00385597 0.00188990
|
|
Space S -0.13419798 0.05834799
|
|
Space P -0.58410900 0.14271915
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.2%
|
|
S 7.7% 8.2%
|
|
P 0.2% 75.3% 3.2%
|
|
|
|
Initialization: 1.1%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 17.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00188990 gnorms= 0.05834799 gnormp= 0.14271915 gnorm= 1.20295704
|
|
ecorri= -0.00385597 ecorrs= -0.13419798 ecorrp= -0.58410900 ecorr= -0.78305006
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222//0 0.9577405
|
|
222222/2/2222/\0 0.1257292
|
|
2222222002222/2/ 0.1230920
|
|
2222222002222//2 -0.0959533
|
|
2222222/\2222/0/ 0.0825300
|
|
2222222202222/0/ -0.0729492
|
|
2222222022222//0 -0.0728825
|
|
2222220222222//0 -0.0665473
|
|
2222222/\2222//0 -0.0551834
|
|
222222/\02222//2 0.0519667
|
|
|
|
|
|
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 0.00188990 -0.00385596 0.77468788
|
|
Singles 0.05834799 -0.13419797 -0.29102499
|
|
Pairs 0.14271915 -0.58410897 -1.26671295
|
|
Total 1.20295704 -0.72216291 -0.78305006
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.73653823
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.92138443
|
|
One electron energy -595.74226340
|
|
Two electron energy 224.94709917
|
|
Virial quotient -1.00286330
|
|
Correlation energy -0.78305006
|
|
!RSPT2 STATE 1.2 Energy -209.519588286646
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.89085453
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.26417806
|
|
|
|
!RSPT expec <1.2|H|1.2> -209.404267436597
|
|
|
|
Correlation energy -0.80324957
|
|
!RSPT3 STATE 1.2 Energy -209.539787794744
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.18 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 170.56 66.57 57.76 8.86 37.25 0.01
|
|
REAL TIME * 181.60 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 324 ( 113 59 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.92699536
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3592
|
|
Number of singly external configurations: 1671346
|
|
Number of doubly external configurations: 3410696
|
|
Total number of contracted configurations: 5085634
|
|
Total number of uncontracted configurations: 226157910
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70918011
|
|
Zeroth-order valence energy: -10.71428668
|
|
Zeroth-order total energy: -101.14789084
|
|
First-order energy: -107.77910452
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 420343 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 1.05385697 -0.01615709 -208.94315246 -0.01615709 -0.76879741 0.54D-01 0.16D+00 0.64
|
|
2 1 1 1.21112427 -0.81080792 -209.73780328 -0.79465083 0.00441087 0.38D-03 0.51D-03 2.67
|
|
3 1 1 1.20115935 -0.80975178 -209.73674714 0.00105614 -0.00099014 0.60D-05 0.41D-05 4.71
|
|
4 1 1 1.20179742 -0.80996181 -209.73695717 -0.00021003 0.00008473 0.81D-07 0.68D-07 6.74
|
|
5 1 1 1.20175012 -0.80994786 -209.73694322 0.00001394 -0.00001125 0.15D-08 0.10D-08 8.79
|
|
6 1 1 1.20175558 -0.80994951 -209.73694487 -0.00000165 0.00000122 0.25D-10 0.21D-10 10.83
|
|
7 1 1 1.20175499 -0.80994933 -209.73694469 0.00000018 -0.00000016 0.57D-12 0.37D-12 12.85
|
|
8 1 1 1.20175506 -0.80994935 -209.73694471 -0.00000002 0.00000002 0.11D-13 0.91D-14 14.87
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20175506 -0.74942283 -209.67641820
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00236715 0.00108927
|
|
Space S -0.12559849 0.04935455
|
|
Space P -0.62145719 0.15131124
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.0%
|
|
S 9.1% 5.0%
|
|
P 0.2% 75.5% 4.3%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 14.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00108927 gnorms= 0.04935455 gnormp= 0.15131124 gnorm= 1.20175506
|
|
ecorri= -0.00236715 ecorrs= -0.12559849 ecorrp= -0.62145719 ecorr= -0.80994935
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9673552
|
|
2222222222222000 -0.1257284
|
|
2222222/\22220/\ 0.1248342
|
|
2222222002222022 -0.0834988
|
|
222222/2/22220\\ 0.0788011
|
|
2222222202222002 -0.0718922
|
|
2222222022222020 -0.0635126
|
|
|
|
|
|
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 0.00108927 -0.00236715 0.80483268
|
|
Singles 0.04935455 -0.12559849 -0.27148470
|
|
Pairs 0.15131124 -0.62145719 -1.34329734
|
|
Total 1.20175506 -0.74942283 -0.80994935
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.92699536
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.41357868
|
|
One electron energy -601.49327056
|
|
Two electron energy 230.48074990
|
|
Virial quotient -1.00154415
|
|
Correlation energy -0.80994935
|
|
!RSPT2 STATE 1.1 Energy -209.736944714865
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.75482481
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.91844765
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.619558669600
|
|
|
|
Correlation energy -0.83229145
|
|
!RSPT3 STATE 1.1 Energy -209.759286816399
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.18 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.24 500 610 700 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 * 223.39 52.82 66.57 57.76 8.86 37.25 0.01
|
|
REAL TIME * 235.86 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 24 conf 48 CSFs
|
|
N elec internal: 5361 conf 17309 CSFs
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
|
N-2 el internal: 2074 conf 27524 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 324 ( 113 59 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.73653823
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.93D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 34219
|
|
|
|
Number of internal configurations: 4420
|
|
Number of singly external configurations: 2406279
|
|
Number of doubly external configurations: 3396008
|
|
Total number of contracted configurations: 5806707
|
|
Total number of uncontracted configurations: 387934287
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70918011
|
|
Zeroth-order valence energy: -15.14025230
|
|
Zeroth-order total energy: -105.57385646
|
|
First-order energy: -103.16268177
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 490997 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 1.05074670 -0.01522401 -208.75176224 -0.01522401 -0.69886837 0.51D-01 0.13D+00 0.74
|
|
2 1 1 1.18754701 -0.76912015 -209.50565838 -0.75389614 -0.00100776 0.10D-03 0.18D-03 3.50
|
|
3 1 1 1.19348317 -0.77172831 -209.50826654 -0.00260816 -0.00031436 0.85D-06 0.57D-06 6.27
|
|
4 1 1 1.19379810 -0.77182629 -209.50836452 -0.00009798 -0.00001364 0.63D-08 0.62D-08 9.04
|
|
5 1 1 1.19381282 -0.77183074 -209.50836896 -0.00000445 -0.00000188 0.11D-09 0.57D-10 11.80
|
|
6 1 1 1.19381402 -0.77183109 -209.50836932 -0.00000036 -0.00000014 0.13D-11 0.12D-11 14.56
|
|
7 1 1 1.19381412 -0.77183112 -209.50836935 -0.00000003 -0.00000002 0.32D-13 0.16D-13 17.32
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19381412 -0.71368688 -209.45022511
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00366095 0.00165909
|
|
Space S -0.12821302 0.05125637
|
|
Space P -0.58181292 0.14089866
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.2%
|
|
S 7.7% 8.2%
|
|
P 0.2% 75.3% 3.2%
|
|
|
|
Initialization: 1.1%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 17.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00165909 gnorms= 0.05125637 gnormp= 0.14089866 gnorm= 1.19381412
|
|
ecorri= -0.00366095 ecorrs= -0.12821302 ecorrp= -0.58181292 ecorr= -0.77183112
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222//0 0.9577405
|
|
222222/2/2222/\0 0.1257292
|
|
2222222002222/2/ 0.1230920
|
|
2222222002222//2 -0.0959533
|
|
2222222/\2222/0/ 0.0825300
|
|
2222222202222/0/ -0.0729492
|
|
2222222022222//0 -0.0728825
|
|
2222220222222//0 -0.0665473
|
|
2222222/\2222//0 -0.0551834
|
|
222222/\02222//2 0.0519667
|
|
|
|
|
|
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 0.00165909 -0.00366094 0.76391268
|
|
Singles 0.05125637 -0.12821301 -0.27731712
|
|
Pairs 0.14089866 -0.58181289 -1.25842668
|
|
Total 1.19381412 -0.71368685 -0.77183112
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.73653823
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.86809646
|
|
One electron energy -595.60913395
|
|
Two electron energy 224.82518865
|
|
Virial quotient -1.00306544
|
|
Correlation energy -0.77183112
|
|
!RSPT2 STATE 1.2 Energy -209.508369347647
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.89634164
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.27812398
|
|
|
|
!RSPT expec <1.2|H|1.2> -209.407251894756
|
|
|
|
Correlation energy -0.80070745
|
|
!RSPT3 STATE 1.2 Energy -209.537245677950
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.18 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.24 500 610 700 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 * 290.04 66.65 52.82 66.57 57.76 8.86 37.25 0.01
|
|
REAL TIME * 304.05 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -209.537245677950
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-209.53724568 -209.75928682 -209.53978779 -209.75966467 -208.73653823
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|