1303 lines
54 KiB
Plaintext
1303 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1196516/molpro.jRfd6ll3xF/
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Global scratch directory : /state/partition2/1196516/molpro.jRfd6ll3xF/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196516/molpro.jRfd6ll3xF/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1A2 calculation
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memory,2000,m
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file,2,pyrim_sa2cas8_avtz_a2.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 0.00000000 2.41518350
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C 0.00000000 -0.00000000 -2.60410885
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C 0.00000000 2.23272561 -1.22869402
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C 0.00000000 -2.23272561 -1.22869402
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N 0.00000000 2.26214196 1.29619742
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N 0.00000000 -2.26214196 1.29619742
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H 0.00000000 0.00000000 4.45780256
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H 0.00000000 0.00000000 -4.64120942
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H 0.00000000 4.05149341 -2.16351748
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H 0.00000000 -4.05149341 -2.16351748}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,2
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closed,10,0,6,0
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wf,42,1,0
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wf,42,4,0
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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,42,1,0}
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{RS3,shift=0.3
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wf,42,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,4,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1A2 calculation
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64 bit serial version DATE: 26-Jan-22 TIME: 21:32:09
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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 pyrim_sa2cas8_avtz_a2.wfu assigned. Implementation=df Size= 20.42 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 = 42.00000000
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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) = -0.96392984 -0.48277575
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.90358670
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_HOMO = 2.20000000
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_EHOMO = -0.37562401
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_LUMO = 2.40000000
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_ELUMO = 0.10404063
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_ENERGY(1:2) = -262.85584434 -262.65316358
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 209.25154022
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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 = 22-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 09:39:23
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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) = 6.79741585 6.79741585
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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) = -2.24155828 -2.24155828
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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 20.42 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.29 SEC
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DISK USED * 31.91 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 0.000000000 2.415183500
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2 C 6.00 0.000000000 0.000000000 -2.604108850
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3 C 6.00 0.000000000 2.232725610 -1.228694020
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4 C 6.00 0.000000000 -2.232725610 -1.228694020
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5 N 7.00 0.000000000 2.262141960 1.296197420
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6 N 7.00 0.000000000 -2.262141960 1.296197420
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7 H 1.00 0.000000000 0.000000000 4.457802560
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8 H 1.00 0.000000000 0.000000000 -4.641209420
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9 H 1.00 0.000000000 4.051493410 -2.163517480
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10 H 1.00 0.000000000 -4.051493410 -2.163517480
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Bond lengths in Bohr (Angstrom)
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1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989
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( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966)
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2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728
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( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735)
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Bond angles
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1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557
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2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834
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4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949
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6- 1- 7 116.31965816 6- 4-10 116.53508949
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 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: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 209.25154022
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Eigenvalues of metric
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1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04
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2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02
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3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03
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4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-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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3212.837 MB (compressed) written to integral file ( 58.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.76 SEC, REAL TIME: 16.40 SEC
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SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 7.88 SEC, REAL TIME: 10.26 SEC
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FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 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 2776.37 500 700 610 900 950 970 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 20.42 500 610 700 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 * 50.56 50.43 0.02
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REAL TIME * 60.46 SEC
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DISK USED * 9.51 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: 16 ( 10 0 6 0 )
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Number of active orbitals: 8 ( 1 4 1 2 )
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Number of external orbitals: 344 ( 125 67 101 51 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 326 (806 determinants, 3136 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 280 (780 determinants, 3136 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: 2468 ( 16 closed/active, 1856 closed/virtual, 0 active/active, 596 active/virtual )
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Total number of variables: 4054
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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 17 46 0 -262.75450396 -262.75450396 -0.00000000 0.00002869 0.00000000 0.00000001 0.37E-06 7.47
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.60E-08)
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Final energy: -262.75450396
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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 0.99917
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2.1 2.00000 0.00000 1 1 s 1.00024
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3.1 2.00000 0.00000 3 1 s 1.00029
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4.1 2.00000 0.00000 2 1 s 1.00033
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5.1 2.00000 0.00000 1 2 s 0.41678 2 4 s -0.30346 3 2 s 0.38527 5 2 s 0.67153
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8 3 s 0.30839 9 3 s -0.31041
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6.1 2.00000 0.00000 1 2 s -0.38682 2 2 s 0.59395 3 2 s 0.52812
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7.1 2.00000 0.00000 1 2 s 0.46186 2 2 s 0.44443 3 1 pz -0.35920 3 1 py -0.25105
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5 1 pz 0.40282 7 1 s 0.27742 8 3 s -0.26142
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8.1 2.00000 0.00000 1 1 pz 0.29465 3 1 py 0.51848 7 1 s 0.37754 9 1 s 0.63384
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9.1 2.00000 0.00000 1 1 pz 0.28991 2 1 pz 0.59507 3 2 s 0.26026 7 1 s 0.34892
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8 1 s -0.68472
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10.1 2.00000 0.00000 1 1 pz 0.50426 3 1 pz 0.44248 5 1 pz -0.39834 7 1 s 0.54862
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7 3 s -0.36454 8 1 s 0.28043 9 1 s -0.42286 9 3 s 0.28247
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11.1 1.00000 0.00000 5 2 s 0.47490 5 1 pz 0.45775 5 1 py 0.58643
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1.2 1.00000 0.00000 2 1 px 0.36318 3 1 px 0.50219 5 1 px 0.45753
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2.2 1.00000 0.00000 1 1 px -0.48735 2 1 px 0.47390 3 1 px 0.29294 5 1 px -0.46073
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3.2 1.00000 0.00000 1 1 px 0.71148 2 1 px 0.46139 3 1 px -0.32816 5 1 px -0.46236
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4.2 1.00000 0.00000 1 1 px -0.43072 2 1 px 0.63929 3 1 px -0.73654 5 1 px 0.76884
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1.3 2.00000 0.00000 5 1 s 0.99883
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2.3 2.00000 0.00000 3 1 s 1.00054
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3.3 2.00000 0.00000 1 1 py 0.25158 3 2 s 0.45406 5 2 s 0.78508
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4.3 2.00000 0.00000 1 1 py -0.34338 2 1 py 0.29852 3 2 s 0.67039 5 2 s -0.33416
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5 1 pz -0.30170 9 1 s 0.39882
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5.3 2.00000 0.00000 1 1 py -0.37924 2 1 py -0.39402 3 1 pz 0.57350 5 1 py 0.27865
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5 1 pz -0.51666
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6.3 2.00000 0.00000 2 1 py -0.41900 3 4 s 0.28098 3 1 py 0.70819 9 1 s 0.68129
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9 3 s -0.34010
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7.3 1.00000 0.00000 1 1 py -0.28846 5 2 s 0.26428 5 1 py 0.79829 5 1 pz 0.32823
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1.4 1.00000 0.00000 3 1 px 0.52847 5 1 px 0.69565
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2.4 1.00000 0.00000 3 1 px 0.83422 5 1 px -0.77024
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CI Coefficients of symmetry 1
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=============================
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2 2200 2 20 0.93427365
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2 2200 2 02 -0.14138283
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2 2020 2 20 -0.14108511
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2 2aa0 2 bb 0.09807674
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2 2bb0 2 aa 0.09807674
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2 2ab0 2 ab -0.07952904
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2 2ba0 2 ba -0.07952904
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2 b20b 2 aa 0.06409488
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2 a20a 2 bb 0.06409488
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2 baab 2 20 -0.05954459
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2 abba 2 20 -0.05954459
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2 2200 2 ba -0.05059252
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2 2200 2 ab 0.05059252
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Energy: -262.85584434
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CI Coefficients of symmetry 4
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=============================
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2 22b0 a 20 -0.63717836
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2 22a0 b 20 0.63717836
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a 2bb0 2 2a 0.12888053
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b 2aa0 2 2b 0.12888053
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b 2200 2 2a -0.08680334
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a 2200 2 2b 0.08680334
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a 2ab0 2 2b -0.08577940
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b 2ba0 2 2a -0.08577940
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2 22b0 a 02 0.07327436
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2 22a0 b 02 -0.07327436
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2 2aba b 20 -0.06944179
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2 2bab a 20 -0.06944179
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a 2220 2 b0 0.06600579
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b 2220 2 a0 -0.06600579
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2 b200 a 22 0.05663312
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2 a200 b 22 -0.05663312
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2 2aab b 20 0.05587279
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2 2bba a 20 0.05587279
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2 220b a ba -0.05548503
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2 220a b ab -0.05548503
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2 2a20 b 20 -0.05302188
|
|
2 2b20 a 20 0.05302188
|
|
|
|
Energy: -262.65316358
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.855844342076
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.65216625
|
|
One electron energy -769.71332385
|
|
Two electron energy 297.60593929
|
|
Virial ratio 2.00077547
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.96392998
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.44990516
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -262.653163576592
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.62143811
|
|
One electron energy -769.37720609
|
|
Two electron energy 297.47250229
|
|
Virial ratio 2.00012080
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.48277634
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.22701469
|
|
|
|
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> -0.963929979247 au = -2.449905156654 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.482776341194 au = -1.227014693251 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59660 5 1 s 0.99917
|
|
2.1 2.00000 -11.28171 1 1 s 1.00024
|
|
3.1 2.00000 -11.28125 3 1 s 1.00029
|
|
4.1 2.00000 -11.23099 2 1 s 1.00033
|
|
5.1 2.00000 -1.31472 1 2 s 0.41678 2 4 s -0.30346 3 2 s 0.38527 5 2 s 0.67153
|
|
8 3 s 0.30839 9 3 s -0.31041
|
|
6.1 2.00000 -1.06608 1 2 s -0.38682 2 2 s 0.59395 3 2 s 0.52812
|
|
7.1 2.00000 -0.88651 1 2 s 0.46186 2 2 s 0.44443 3 1 pz -0.35920 3 1 py -0.25105
|
|
5 1 pz 0.40282 7 1 s 0.27742 8 3 s -0.26142
|
|
8.1 2.00000 -0.71722 1 1 pz 0.29465 3 1 py 0.51848 7 1 s 0.37754 9 1 s 0.63384
|
|
9.1 2.00000 -0.63563 1 1 pz 0.28991 2 1 pz 0.59507 3 2 s 0.26026 7 1 s 0.34892
|
|
8 1 s -0.68472
|
|
10.1 2.00000 -0.55614 1 1 pz 0.50426 3 1 pz 0.44248 5 1 pz -0.39834 7 1 s 0.54862
|
|
7 3 s -0.36454 8 1 s 0.28043 9 1 s -0.42286 9 3 s 0.28247
|
|
11.1 1.94979 -0.49867 5 2 s 0.47490 5 1 pz 0.45775 5 1 py 0.58643
|
|
1.2 1.95416 -0.57474 1 1 px 0.36147 3 1 px 0.40648 5 1 px 0.56363
|
|
2.2 1.89938 -0.36639 1 1 px -0.41132 2 1 px 0.55795 3 1 px 0.40586 5 1 px -0.31928
|
|
3.2 0.54334 0.05165 1 1 px 0.68147 2 1 px 0.50208 3 1 px -0.37687 5 1 px -0.41059
|
|
4.2 0.05800 0.36243 1 1 px -0.47422 2 1 px 0.60127 3 1 px -0.71848 5 1 px 0.79893
|
|
1.3 2.00000 -15.59661 5 1 s 0.99883
|
|
2.3 2.00000 -11.28124 3 1 s 1.00054
|
|
3.3 2.00000 -1.20025 1 1 py 0.25158 3 2 s 0.45406 5 2 s 0.78508
|
|
4.3 2.00000 -0.89047 1 1 py -0.34338 2 1 py 0.29852 3 2 s 0.67039 5 2 s -0.33416
|
|
5 1 pz -0.30170 9 1 s 0.39882
|
|
5.3 2.00000 -0.69842 1 1 py -0.37924 2 1 py -0.39402 3 1 pz 0.57350 5 1 py 0.27865
|
|
5 1 pz -0.51666
|
|
6.3 2.00000 -0.58059 2 1 py -0.41900 3 4 s 0.28098 3 1 py 0.70819 9 1 s 0.68129
|
|
9 3 s -0.34010
|
|
7.3 1.54703 -0.36015 1 1 py -0.28846 5 2 s 0.26428 5 1 py 0.79829 5 1 pz 0.32823
|
|
1.4 1.90809 -0.42953 3 1 px 0.51067 5 1 px 0.71182
|
|
2.4 0.14023 0.11447 3 1 px 0.84523 5 1 px -0.75532
|
|
|
|
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
|
|
=============================
|
|
|
|
2 2200 2 20 0.93190908
|
|
2 2200 2 02 -0.13868446
|
|
2 2020 2 20 -0.13458932
|
|
2 2aa0 2 bb 0.09532011
|
|
2 2bb0 2 aa 0.09532011
|
|
2 2ab0 2 ab -0.07935797
|
|
2 2ba0 2 ba -0.07935797
|
|
2 2200 2 ba -0.07334462
|
|
2 2200 2 ab 0.07334462
|
|
2 b20b 2 aa 0.06514328
|
|
2 a20a 2 bb 0.06514328
|
|
2 baab 2 20 -0.05612068
|
|
2 abba 2 20 -0.05612068
|
|
|
|
Energy: -262.85584434
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2 22b0 a 20 -0.63700471
|
|
2 22a0 b 20 0.63700471
|
|
a 2bb0 2 2a 0.12165941
|
|
b 2aa0 2 2b 0.12165941
|
|
b 2200 2 2a -0.08735580
|
|
a 2200 2 2b 0.08735580
|
|
a 2ab0 2 2b -0.07878482
|
|
b 2ba0 2 2a -0.07878482
|
|
2 22b0 a 02 0.07300674
|
|
2 22a0 b 02 -0.07300674
|
|
2 2bab a 20 -0.07092066
|
|
2 2aba b 20 -0.07092066
|
|
a 2220 2 b0 0.06375523
|
|
b 2220 2 a0 -0.06375523
|
|
2 2bba a 20 0.06270348
|
|
2 2aab b 20 0.06270348
|
|
2 b220 a 20 -0.05557016
|
|
2 a220 b 20 0.05557016
|
|
2 220b a ba -0.05377075
|
|
2 220a b ab -0.05377075
|
|
|
|
Energy: -262.65316358
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 63.56 13.00 50.43 0.02
|
|
REAL TIME * 74.72 SEC
|
|
DISK USED * 9.51 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: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 230 conf 326 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35696 conf 148792 CSFs
|
|
N-2 el internal: 22477 conf 144551 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 5.07 sec, npass= 1 Memory used: 6.38 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85584434
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148792
|
|
|
|
Number of internal configurations: 12105
|
|
Number of singly external configurations: 12677540
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17541037
|
|
Total number of uncontracted configurations: 2267946431
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06117754
|
|
Zeroth-order valence energy: -21.54587055
|
|
Zeroth-order total energy: -134.35550787
|
|
First-order energy: -128.50033648
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.46 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06687643 -0.02006293 -262.87590727 -0.02006293 -0.87627082 0.67D-01 0.17D+00 10.78
|
|
2 1 1 1.23601917 -0.94666633 -263.80251067 -0.92660340 0.00141735 0.19D-03 0.19D-03 37.17
|
|
3 1 1 1.23547389 -0.94743921 -263.80328355 -0.00077287 -0.00072472 0.30D-05 0.49D-06 61.23
|
|
4 1 1 1.23557124 -0.94747520 -263.80331954 -0.00003599 0.00001638 0.28D-07 0.13D-07 85.04
|
|
5 1 1 1.23557052 -0.94747506 -263.80331940 0.00000014 -0.00000557 0.63D-09 0.10D-09 109.53
|
|
6 1 1 1.23557113 -0.94747524 -263.80331958 -0.00000018 0.00000022 0.12D-10 0.29D-11 133.93
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23557113 -0.87680390 -263.73264824
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00419151 0.00187740
|
|
Space S -0.16592424 0.06573517
|
|
Space P -0.70668815 0.16795856
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 5.7% 4.4%
|
|
P 0.2% 80.9% 0.7%
|
|
|
|
Initialization: 5.8%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 133.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00187740 gnorms= 0.06573517 gnormp= 0.16795856 gnorm= 1.23557113
|
|
ecorri= -0.00419151 ecorrs= -0.16592424 ecorrp= -0.70668815 ecorr= -0.94747524
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9319090
|
|
22222222//022222\\ 0.1651000
|
|
222222222002222202 -0.1386848
|
|
222222220202222220 -0.1345889
|
|
2222222/20/22222\\ 0.1128317
|
|
2222222220022222/\ 0.1037251
|
|
2222222/\/\2222220 0.0937078
|
|
22222222/\022222/\ -0.0633953
|
|
2222222/2\02222220 0.0531334
|
|
|
|
|
|
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 0.00187740 -0.00419150 0.93841647
|
|
Singles 0.06573517 -0.16592420 -0.35859579
|
|
Pairs 0.16795856 -0.70668812 -1.52729592
|
|
Total 1.23557113 -0.87680382 -0.94747524
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85584434
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.16040107
|
|
One electron energy -769.23537942
|
|
Two electron energy 296.18051962
|
|
Virial quotient -1.00244307
|
|
Correlation energy -0.94747524
|
|
!RSPT2 STATE 1.1 Energy -263.803319581354
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91004935
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.31296321
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.636966207603
|
|
|
|
Correlation energy -0.96513157
|
|
!RSPT3 STATE 1.1 Energy -263.820975915292
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 538.40 474.84 13.00 50.43 0.02
|
|
REAL TIME * 555.90 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.65316358
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11348
|
|
Number of singly external configurations: 12179238
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17041978
|
|
Total number of uncontracted configurations: 2223117282
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06117754
|
|
Zeroth-order valence energy: -20.97224174
|
|
Zeroth-order total energy: -133.78187905
|
|
First-order energy: -128.87128452
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163281 words, CPU-Time: 0.30 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.09063829 -0.02719149 -262.68035506 -0.02719149 -0.90705227 0.91D-01 0.17D+00 3.36
|
|
2 1 1 1.26416982 -0.98877054 -263.64193411 -0.96157905 0.00149046 0.34D-03 0.18D-03 26.63
|
|
3 1 1 1.26405717 -0.98982752 -263.64299109 -0.00105698 -0.00083311 0.54D-05 0.59D-06 50.89
|
|
4 1 1 1.26416968 -0.98987006 -263.64303364 -0.00004254 0.00001051 0.84D-07 0.17D-07 75.46
|
|
5 1 1 1.26417495 -0.98987177 -263.64303535 -0.00000171 -0.00000744 0.30D-08 0.23D-09 100.16
|
|
6 1 1 1.26417570 -0.98987200 -263.64303557 -0.00000023 0.00000014 0.96D-10 0.83D-11 124.15
|
|
7 1 1 1.26417588 -0.98987204 -263.64303562 -0.00000005 -0.00000011 0.48D-11 0.29D-12 147.44
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.26417588 -0.91061928 -263.56378286
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00641775 0.00456444
|
|
Space S -0.20007635 0.08950233
|
|
Space P -0.70412518 0.17010911
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 5.9% 4.7%
|
|
P 0.1% 85.9% 0.7%
|
|
|
|
Initialization: 0.5%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 147.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00456444 gnorms= 0.08950233 gnormp= 0.17010911 gnorm= 1.26417588
|
|
ecorri= -0.00641775 ecorrs= -0.20007635 ecorrp= -0.70412518 ecorr= -0.98987204
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/02222\20 0.9008604
|
|
222222/2\/0222222\ -0.1645342
|
|
222222/2/\0222222\ -0.1364593
|
|
222222/2200222222\ 0.1235411
|
|
22222222//\2222\20 0.1086061
|
|
222222222/02222\02 -0.1032466
|
|
2222222220/2222\/\ -0.0921733
|
|
222222/222022222\0 0.0901640
|
|
222222/22\/22222\0 0.0859020
|
|
22222222/\/2222\20 -0.0791374
|
|
2222222/2202222\20 0.0785878
|
|
2222222/2//2222\\\ -0.0691550
|
|
222222//2\0222222\ 0.0673019
|
|
22222222/002222\22 -0.0655829
|
|
2222222/2002222\22 -0.0655054
|
|
222222220/02222\22 -0.0569752
|
|
222222220/22222\20 -0.0562580
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00456444 -0.00641774 0.97591945
|
|
Singles 0.08950233 -0.20007636 -0.43497869
|
|
Pairs 0.17010911 -0.70412518 -1.53081281
|
|
Total 1.26417588 -0.91061928 -0.98987204
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.65316358
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.24786268
|
|
One electron energy -768.91189966
|
|
Two electron energy 296.01732381
|
|
Virial quotient -1.00150114
|
|
Correlation energy -0.98987204
|
|
!RSPT2 STATE 1.4 Energy -263.643035621517
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.53056121
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.34846376
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.431555000254
|
|
|
|
Correlation energy -0.98402367
|
|
!RSPT3 STATE 1.4 Energy -263.637187245322
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1011.96 473.56 474.84 13.00 50.43 0.02
|
|
REAL TIME * 1034.40 SEC
|
|
DISK USED * 9.51 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: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 230 conf 326 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35696 conf 148792 CSFs
|
|
N-2 el internal: 22477 conf 144551 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85584434
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148792
|
|
|
|
Number of internal configurations: 12105
|
|
Number of singly external configurations: 12677540
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17541037
|
|
Total number of uncontracted configurations: 2267946431
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06117754
|
|
Zeroth-order valence energy: -14.16786971
|
|
Zeroth-order total energy: -126.97750702
|
|
First-order energy: -135.87833732
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.32 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06267383 -0.01880215 -262.87464649 -0.01880215 -0.87066716 0.63D-01 0.17D+00 3.38
|
|
2 1 1 1.23113036 -0.93982942 -263.79567377 -0.92102727 0.00123928 0.15D-03 0.17D-03 26.31
|
|
3 1 1 1.23057765 -0.94052543 -263.79636977 -0.00069601 -0.00066463 0.22D-05 0.39D-06 49.42
|
|
4 1 1 1.23066884 -0.94055842 -263.79640276 -0.00003299 0.00001234 0.15D-07 0.99D-08 73.93
|
|
5 1 1 1.23066811 -0.94055825 -263.79640260 0.00000016 -0.00000464 0.29D-09 0.59D-10 97.46
|
|
6 1 1 1.23066861 -0.94055840 -263.79640274 -0.00000015 0.00000013 0.38D-11 0.15D-11 123.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23066861 -0.87135782 -263.72720216
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00408593 0.00177177
|
|
Space S -0.16189615 0.06182914
|
|
Space P -0.70537573 0.16706770
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 6.1% 4.7%
|
|
P 0.1% 85.3% 0.7%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 123.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00177177 gnorms= 0.06182914 gnormp= 0.16706770 gnorm= 1.23066861
|
|
ecorri= -0.00408593 ecorrs= -0.16189615 ecorrp= -0.70537573 ecorr= -0.94055840
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9319090
|
|
22222222//022222\\ 0.1651000
|
|
222222222002222202 -0.1386848
|
|
222222220202222220 -0.1345889
|
|
2222222/20/22222\\ 0.1128317
|
|
2222222220022222/\ 0.1037251
|
|
2222222/\/\2222220 0.0937078
|
|
22222222/\022222/\ -0.0633953
|
|
2222222/2\02222220 0.0531334
|
|
|
|
|
|
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 0.00177177 -0.00408593 0.93173749
|
|
Singles 0.06182914 -0.16189613 -0.34950688
|
|
Pairs 0.16706770 -0.70537571 -1.52278902
|
|
Total 1.23066861 -0.87135776 -0.94055840
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85584434
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.16675035
|
|
One electron energy -769.24888690
|
|
Two electron energy 296.20094394
|
|
Virial quotient -1.00239260
|
|
Correlation energy -0.94055840
|
|
!RSPT2 STATE 1.1 Energy -263.796402743029
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91794497
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.33303057
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.639891624071
|
|
|
|
Correlation energy -0.96490234
|
|
!RSPT3 STATE 1.1 Energy -263.820746686991
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 1468.95 456.99 473.56 474.84 13.00 50.43 0.02
|
|
REAL TIME * 1496.93 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.65316358
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11348
|
|
Number of singly external configurations: 12179238
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17041978
|
|
Total number of uncontracted configurations: 2223117282
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06117754
|
|
Zeroth-order valence energy: -13.85470904
|
|
Zeroth-order total energy: -126.66434636
|
|
First-order energy: -135.98881722
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163281 words, CPU-Time: 0.34 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.07655511 -0.02296653 -262.67613011 -0.02296653 -0.88983775 0.77D-01 0.17D+00 3.75
|
|
2 1 1 1.24619823 -0.96593539 -263.61909897 -0.94296886 0.00120521 0.21D-03 0.15D-03 29.42
|
|
3 1 1 1.24583843 -0.96671538 -263.61987896 -0.00077999 -0.00067850 0.25D-05 0.35D-06 54.81
|
|
4 1 1 1.24593621 -0.96675039 -263.61991397 -0.00003501 0.00000519 0.21D-07 0.82D-08 78.26
|
|
5 1 1 1.24593709 -0.96675071 -263.61991429 -0.00000032 -0.00000476 0.38D-09 0.54D-10 101.67
|
|
6 1 1 1.24593768 -0.96675089 -263.61991446 -0.00000017 0.00000003 0.58D-11 0.14D-11 125.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24593768 -0.89296958 -263.54613316
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00563775 0.00326919
|
|
Space S -0.18813442 0.07581901
|
|
Space P -0.69919741 0.16684949
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 5.9% 4.6%
|
|
P 0.2% 85.3% 0.7%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 125.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00326919 gnorms= 0.07581901 gnormp= 0.16684949 gnorm= 1.24593768
|
|
ecorri= -0.00563775 ecorrs= -0.18813442 ecorrp= -0.69919741 ecorr= -0.96675089
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/02222\20 0.9008604
|
|
222222/2\/0222222\ -0.1645342
|
|
222222/2/\0222222\ -0.1364593
|
|
222222/2200222222\ 0.1235411
|
|
22222222//\2222\20 0.1086061
|
|
222222222/02222\02 -0.1032466
|
|
2222222220/2222\/\ -0.0921733
|
|
222222/222022222\0 0.0901640
|
|
222222/22\/22222\0 0.0859020
|
|
22222222/\/2222\20 -0.0791374
|
|
2222222/2202222\20 0.0785878
|
|
2222222/2//2222\\\ -0.0691550
|
|
222222//2\0222222\ 0.0673019
|
|
22222222/002222\22 -0.0655829
|
|
2222222/2002222\22 -0.0655054
|
|
222222220/02222\22 -0.0569752
|
|
222222220/22222\20 -0.0562580
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00326919 -0.00563775 0.95454369
|
|
Singles 0.07581901 -0.18813438 -0.40735788
|
|
Pairs 0.16684949 -0.69919739 -1.51393669
|
|
Total 1.24593768 -0.89296952 -0.96675089
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.65316358
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.23743645
|
|
One electron energy -768.94204064
|
|
Two electron energy 296.07058595
|
|
Virial quotient -1.00145298
|
|
Correlation energy -0.96675089
|
|
!RSPT2 STATE 1.4 Energy -263.619914462893
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.52134797
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.32504758
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.442315154016
|
|
|
|
Correlation energy -0.98323366
|
|
!RSPT3 STATE 1.4 Energy -263.636397237070
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 1920.05 451.10 456.99 473.56 474.84 13.00 50.43 0.02
|
|
REAL TIME * 1953.52 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.636397237070
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.63639724 -263.82074669 -263.63718725 -263.82097592 -262.65316358
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|