1294 lines
54 KiB
Plaintext
1294 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1196517/molpro.ZYLIwQvZX4/
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Global scratch directory : /state/partition2/1196517/molpro.ZYLIwQvZX4/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196517/molpro.ZYLIwQvZX4/
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id : irsamc
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Nodes nprocs
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compute-12-3.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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***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
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memory,2000,m
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file,2,pyrim_sa2cas8_avtz_3a2.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,42,4,2
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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,42,1,0}
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{RS3,shift=0.3
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wf,42,4,2}
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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,42,4,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
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64 bit serial version DATE: 26-Jan-22 TIME: 21:33:18
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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_3a2.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) = -0.95000760 -0.65050925
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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) = -262.85645446 -262.66533567
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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) = 6.84938150 6.84938150
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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 * 0.12 0.01
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REAL TIME * 0.27 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: 11.64 SEC, REAL TIME: 15.56 SEC
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SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.61 SEC, REAL TIME: 8.71 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 * 49.60 49.48 0.01
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REAL TIME * 58.72 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=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 384 (500 determinants, 1960 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: 3774
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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 16 45 0 -262.76089506 -262.76089506 -0.00000000 0.00002430 0.00000000 0.00000001 0.15E-05 7.30
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08)
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Final energy: -262.76089506
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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 0.99916
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2.1 2.00000 0.00000 3 1 s 1.00078
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3.1 2.00000 0.00000 1 1 s 1.00080
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4.1 2.00000 0.00000 2 1 s 1.00028
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5.1 2.00000 0.00000 1 2 s 0.41321 2 4 s -0.30437 3 2 s 0.38824 5 2 s 0.67078
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8 3 s 0.30818 9 3 s -0.31106
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6.1 2.00000 0.00000 1 2 s -0.37935 2 2 s 0.59845 3 2 s 0.52300
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7.1 2.00000 0.00000 1 2 s 0.46303 2 2 s 0.43992 3 1 pz -0.35702 3 1 py -0.25009
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5 1 pz 0.40753 7 1 s 0.27390 8 3 s -0.26172
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8.1 2.00000 0.00000 1 1 pz 0.29370 3 1 py 0.51861 7 1 s 0.37156 9 1 s 0.62492
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9.1 2.00000 0.00000 1 1 pz 0.27730 2 1 pz 0.59538 3 2 s 0.26801 7 1 s 0.34069
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8 1 s -0.68978
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10.1 2.00000 0.00000 1 1 pz 0.51514 3 1 pz 0.43289 5 1 pz -0.38334 5 1 py 0.26798
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7 1 s 0.55484 7 3 s -0.36660 9 1 s -0.43055 9 3 s 0.29043
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11.1 1.00000 0.00000 1 2 s -0.25846 5 2 s 0.47252 5 1 pz 0.46463 5 1 py 0.58131
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1.2 1.00000 0.00000 1 1 px 0.28214 2 1 px 0.33795 3 1 px 0.47975 5 1 px 0.47979
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2.2 1.00000 0.00000 1 1 px -0.47752 2 1 px 0.49225 3 1 px 0.32959 5 1 px -0.42376
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3.2 1.00000 0.00000 1 1 px 0.73854 2 1 px 0.40651 3 1 px -0.25812 5 1 px -0.55385
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4.2 1.00000 0.00000 1 1 px -0.32049 2 1 px 0.71926 3 1 px -0.79648 5 1 px 0.69157
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1.3 2.00000 0.00000 5 1 s 0.99882
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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 0.25191 3 2 s 0.45714 5 2 s 0.78178
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4.3 2.00000 0.00000 1 1 py -0.33913 2 1 py 0.30313 3 2 s 0.66943 5 2 s -0.33856
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5 1 pz -0.29781 9 1 s 0.39956
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5.3 2.00000 0.00000 1 1 py -0.37605 2 1 py -0.39920 3 1 pz 0.57398 5 1 py 0.26733
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5 1 pz -0.52311
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6.3 2.00000 0.00000 2 1 py -0.42066 3 4 s 0.28034 3 1 py 0.70677 9 1 s 0.68470
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9 3 s -0.34092
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7.3 1.00000 0.00000 1 1 py -0.29574 5 2 s 0.27228 5 1 py 0.80213 5 1 pz 0.31938
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1.4 1.00000 0.00000 3 1 px 0.53767 5 1 px 0.68690
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2.4 1.00000 0.00000 3 1 px 0.81686 5 1 px -0.76243
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CI Coefficients of symmetry 1
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=============================
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2 2200 2 20 0.93585786
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2 2200 2 02 -0.14355483
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2 2020 2 20 -0.13653947
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2 2aa0 2 bb 0.09817992
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2 2bb0 2 aa 0.09817992
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2 2ab0 2 ab -0.07764681
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2 2ba0 2 ba -0.07764681
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2 b20b 2 aa 0.06340305
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2 a20a 2 bb 0.06340305
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2 baab 2 20 -0.05652908
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2 abba 2 20 -0.05652908
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Energy: -262.85645447
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CI Coefficients of symmetry 4
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=============================
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2 22a0 a 20 0.86696254
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a 2200 2 2a -0.30089286
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a 2aa0 2 2b 0.16124577
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a 2ba0 2 2a -0.13729294
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2 22a0 a 02 -0.10971863
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2 2a20 a 20 -0.08591618
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2 220a a ab -0.06830026
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a 22aa 2 b0 -0.06657834
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2 2aba a 20 -0.06545730
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a 2220 2 a0 -0.06281296
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2 a220 a 20 0.06140125
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2 a200 a 22 -0.06099392
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a 2200 2 a2 -0.06026431
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2 220a a ba 0.05960595
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2 20a2 a 20 -0.05420063
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2 a2aa a bb -0.05058773
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2 02a0 a 22 -0.05045785
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Energy: -262.66533566
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -262.856454468553
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.64665482
|
|
One electron energy -769.69513534
|
|
Two electron energy 297.58714065
|
|
Virial ratio 2.00079879
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.95000760
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.41452031
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -262.665335658029
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.65184445
|
|
One electron energy -769.46410785
|
|
Two electron energy 297.54723198
|
|
Virial ratio 2.00005137
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.65050899
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.65332064
|
|
|
|
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> -0.950007598721 au = -2.414520312758 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.650508989149 au = -1.653320636641 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59415 5 1 s 0.99916
|
|
2.1 2.00000 -11.27978 3 1 s 1.00078
|
|
3.1 2.00000 -11.27554 1 1 s 1.00080
|
|
4.1 2.00000 -11.23700 2 1 s 1.00028
|
|
5.1 2.00000 -1.31263 1 2 s 0.41321 2 4 s -0.30437 3 2 s 0.38824 5 2 s 0.67078
|
|
8 3 s 0.30818 9 3 s -0.31106
|
|
6.1 2.00000 -1.06681 1 2 s -0.37935 2 2 s 0.59845 3 2 s 0.52300
|
|
7.1 2.00000 -0.88531 1 2 s 0.46303 2 2 s 0.43992 3 1 pz -0.35702 3 1 py -0.25009
|
|
5 1 pz 0.40753 7 1 s 0.27390 8 3 s -0.26172
|
|
8.1 2.00000 -0.71821 1 1 pz 0.29370 3 1 py 0.51861 7 1 s 0.37156 9 1 s 0.62492
|
|
9.1 2.00000 -0.63822 1 1 pz 0.27730 2 1 pz 0.59538 3 2 s 0.26801 7 1 s 0.34069
|
|
8 1 s -0.68978
|
|
10.1 2.00000 -0.55691 1 1 pz 0.51514 3 1 pz 0.43289 5 1 pz -0.38334 5 1 py 0.26798
|
|
7 1 s 0.55484 7 3 s -0.36660 9 1 s -0.43055 9 3 s 0.29043
|
|
11.1 1.91339 -0.48814 1 2 s -0.25846 5 2 s 0.47252 5 1 pz 0.46463 5 1 py 0.58131
|
|
1.2 1.95738 -0.57380 1 1 px 0.36102 3 1 px 0.40796 5 1 px 0.55853
|
|
2.2 1.90018 -0.36697 1 1 px -0.41326 2 1 px 0.55587 3 1 px 0.40728 5 1 px -0.32163
|
|
3.2 0.49778 0.06087 1 1 px 0.69151 2 1 px 0.50238 3 1 px -0.36758 5 1 px -0.44385
|
|
4.2 0.06225 0.36330 1 1 px -0.42010 2 1 px 0.64962 3 1 px -0.75656 5 1 px 0.76314
|
|
1.3 2.00000 -15.59416 5 1 s 0.99882
|
|
2.3 2.00000 -11.27977 3 1 s 1.00054
|
|
3.3 2.00000 -1.19842 1 1 py 0.25191 3 2 s 0.45714 5 2 s 0.78178
|
|
4.3 2.00000 -0.88975 1 1 py -0.33913 2 1 py 0.30313 3 2 s 0.66943 5 2 s -0.33856
|
|
5 1 pz -0.29781 9 1 s 0.39956
|
|
5.3 2.00000 -0.69761 1 1 py -0.37605 2 1 py -0.39920 3 1 pz 0.57398 5 1 py 0.26733
|
|
5 1 pz -0.52311
|
|
6.3 2.00000 -0.58008 2 1 py -0.42066 3 4 s 0.28034 3 1 py 0.70677 9 1 s 0.68470
|
|
9 3 s -0.34092
|
|
7.3 1.58312 -0.36348 1 1 py -0.29574 5 2 s 0.27228 5 1 py 0.80213 5 1 pz 0.31938
|
|
1.4 1.90877 -0.42738 3 1 px 0.51515 5 1 px 0.70747
|
|
2.4 0.17714 0.10467 3 1 px 0.83124 5 1 px -0.74338
|
|
|
|
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 0.93226456
|
|
2 2200 2 02 -0.14032854
|
|
2 2020 2 20 -0.13351430
|
|
2 2aa0 2 bb 0.09599172
|
|
2 2bb0 2 aa 0.09599172
|
|
2 2ab0 2 ab -0.07926041
|
|
2 2ba0 2 ba -0.07926041
|
|
2 2200 2 ab 0.06759719
|
|
2 2200 2 ba -0.06759719
|
|
2 b20b 2 aa 0.06420314
|
|
2 a20a 2 bb 0.06420314
|
|
2 baab 2 20 -0.05570262
|
|
2 abba 2 20 -0.05570262
|
|
|
|
Energy: -262.85645447
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2 22a0 a 20 0.85799056
|
|
a 2200 2 2a -0.30126037
|
|
a 2aa0 2 2b 0.15809205
|
|
a 2ba0 2 2a -0.13194933
|
|
2 220a a 20 -0.13047293
|
|
2 22a0 a 02 -0.10569426
|
|
2 2aba a 20 -0.07876151
|
|
2 220a a ab -0.06949659
|
|
2 2aab a 20 0.06821826
|
|
a 22aa 2 b0 -0.06691747
|
|
2 a220 a 20 0.06666703
|
|
a 2220 2 a0 -0.06319475
|
|
a b2a0 2 2a 0.06276630
|
|
2 220a a ba 0.06097730
|
|
2 20a2 a 20 -0.05654761
|
|
2 2a00 a 22 -0.05638515
|
|
a 2200 2 a2 -0.05187512
|
|
2 a200 a 22 -0.05094947
|
|
|
|
Energy: -262.66533566
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 62.49 12.89 49.48 0.01
|
|
REAL TIME * 72.74 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: 4.94 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 -262.85645447
|
|
|
|
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= 0.47D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06124051
|
|
Zeroth-order valence energy: -21.55528305
|
|
Zeroth-order total energy: -134.36498334
|
|
First-order energy: -128.49147113
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.40 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 1.06668004 -0.02000401 -262.87645848 -0.02000401 -0.87540694 0.67D-01 0.17D+00 10.36
|
|
2 1 1 1.23561920 -0.94594890 -263.80240337 -0.92594489 0.00143216 0.18D-03 0.18D-03 33.97
|
|
3 1 1 1.23516261 -0.94670241 -263.80315688 -0.00075351 -0.00068802 0.26D-05 0.45D-06 57.36
|
|
4 1 1 1.23525555 -0.94673630 -263.80319077 -0.00003389 0.00001432 0.23D-07 0.11D-07 80.90
|
|
5 1 1 1.23525436 -0.94673601 -263.80319047 0.00000030 -0.00000489 0.46D-09 0.80D-10 104.30
|
|
6 1 1 1.23525492 -0.94673617 -263.80319064 -0.00000017 0.00000017 0.79D-11 0.20D-11 127.91
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23525492 -0.87615970 -263.73261416
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00417446 0.00187070
|
|
Space S -0.16550921 0.06553843
|
|
Space P -0.70647603 0.16784579
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 5.9% 4.7%
|
|
P 0.2% 80.3% 0.7%
|
|
|
|
Initialization: 5.9%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 127.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00187070 gnorms= 0.06553843 gnormp= 0.16784579 gnorm= 1.23525492
|
|
ecorri= -0.00417446 ecorrs= -0.16550921 ecorrp= -0.70647603 ecorr= -0.94673617
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9322645
|
|
22222222//022222\\ 0.1662633
|
|
222222222002222202 -0.1403288
|
|
222222220202222220 -0.1335139
|
|
2222222/20/22222\\ 0.1112032
|
|
2222222220022222/\ 0.0955969
|
|
2222222/\/\2222220 0.0928126
|
|
22222222/\022222/\ -0.0625287
|
|
|
|
|
|
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 0.00187070 -0.00417446 0.93771466
|
|
Singles 0.06553843 -0.16550917 -0.35768259
|
|
Pairs 0.16784579 -0.70647600 -1.52676824
|
|
Total 1.23525492 -0.87615963 -0.94673617
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85645447
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.15981421
|
|
One electron energy -769.23004677
|
|
Two electron energy 296.17531590
|
|
Virial quotient -1.00244481
|
|
Correlation energy -0.94673617
|
|
!RSPT2 STATE 1.1 Energy -263.803190640782
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90985206
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.31246179
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.637229118681
|
|
|
|
Correlation energy -0.96445568
|
|
!RSPT3 STATE 1.1 Energy -263.820910148834
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 514.00 451.49 12.89 49.48 0.01
|
|
REAL TIME * 529.78 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 176 conf 384 CSFs
|
|
N elec internal: 20073 conf 72657 CSFs
|
|
N-1 el internal: 33431 conf 257581 CSFs
|
|
N-2 el internal: 18023 conf 273004 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.66533566
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 257581
|
|
|
|
Number of internal configurations: 18048
|
|
Number of singly external configurations: 21732223
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 26601663
|
|
Total number of uncontracted configurations: 4285117751
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.46D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06124051
|
|
Zeroth-order valence energy: -20.88397226
|
|
Zeroth-order total energy: -133.69367255
|
|
First-order energy: -128.97166311
|
|
|
|
Diagonal Coupling coefficients finished. Storage:10260827 words, CPU-Time: 0.56 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 812433 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 1.08870620 -0.02661186 -262.69194752 -0.02661186 -0.90282916 0.89D-01 0.17D+00 5.10
|
|
2 1 1 1.26259286 -0.98389168 -263.64922734 -0.95727982 0.00147195 0.34D-03 0.16D-03 45.06
|
|
3 1 1 1.26242226 -0.98484604 -263.65018170 -0.00095436 -0.00075042 0.52D-05 0.55D-06 84.90
|
|
4 1 1 1.26253440 -0.98488743 -263.65022309 -0.00004139 0.00001085 0.94D-07 0.15D-07 124.71
|
|
5 1 1 1.26254006 -0.98488924 -263.65022490 -0.00000181 -0.00000639 0.36D-08 0.23D-09 164.39
|
|
6 1 1 1.26254079 -0.98488946 -263.65022512 -0.00000022 0.00000015 0.13D-09 0.83D-11 203.94
|
|
7 1 1 1.26254098 -0.98488952 -263.65022517 -0.00000006 -0.00000009 0.67D-11 0.32D-12 243.54
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.26254098 -0.90612722 -263.57146288
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00622125 0.00467126
|
|
Space S -0.19513685 0.08759060
|
|
Space P -0.70476912 0.17027912
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 5.1% 6.7%
|
|
P 0.1% 85.3% 0.4%
|
|
|
|
Initialization: 0.4%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 243.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00467126 gnorms= 0.08759060 gnormp= 0.17027912 gnorm= 1.26254098
|
|
ecorri= -0.00622125 ecorrs= -0.19513685 ecorrp= -0.70476912 ecorr= -0.98488952
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/02222/20 0.8579902
|
|
222222/2200222222/ -0.3012613
|
|
222222/2//0222222\ 0.1825488
|
|
2222222220/2222/20 -0.1304731
|
|
222222222/02222/02 -0.1056940
|
|
222222/2\/0222222/ -0.1038616
|
|
22222222//\2222/20 0.0888800
|
|
2222222220/2222//\ -0.0802477
|
|
222222/22//22222\0 -0.0772692
|
|
2222222/2202222/20 0.0666665
|
|
222222/222022222/0 -0.0631949
|
|
2222222/2//2222/\\ -0.0587308
|
|
222222220/22222/20 -0.0565475
|
|
22222222/002222/22 -0.0563854
|
|
22222222/\/2222/20 -0.0539156
|
|
222222/220022222/2 -0.0518756
|
|
2222222/2002222/22 -0.0509498
|
|
222222/\2/0222222/ 0.0505588
|
|
|
|
|
|
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 0.00467126 -0.00622125 0.97136548
|
|
Singles 0.08759060 -0.19513685 -0.42419703
|
|
Pairs 0.17027912 -0.70476912 -1.53205797
|
|
Total 1.26254098 -0.90612722 -0.98488952
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66533566
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.26839758
|
|
One electron energy -768.98258213
|
|
Two electron energy 296.08081673
|
|
Virial quotient -1.00145034
|
|
Correlation energy -0.98488952
|
|
!RSPT2 STATE 1.4 Energy -263.650225174627
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.68506847
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.74115631
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.441346147455
|
|
|
|
Correlation energy -0.97974505
|
|
!RSPT3 STATE 1.4 Energy -263.645080711119
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1262.90 748.89 451.49 12.89 49.48 0.01
|
|
REAL TIME * 1286.14 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 -262.85645447
|
|
|
|
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= 0.47D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06124051
|
|
Zeroth-order valence energy: -14.17767594
|
|
Zeroth-order total energy: -126.98737623
|
|
First-order energy: -135.86907824
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.39 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 1.06253373 -0.01876012 -262.87521459 -0.01876012 -0.86983599 0.63D-01 0.17D+00 3.60
|
|
2 1 1 1.23075703 -0.93913449 -263.79558896 -0.92037437 0.00126761 0.14D-03 0.16D-03 25.40
|
|
3 1 1 1.23029578 -0.93981568 -263.79627015 -0.00068119 -0.00063125 0.20D-05 0.36D-06 47.35
|
|
4 1 1 1.23038246 -0.93984668 -263.79630115 -0.00003100 0.00001086 0.12D-07 0.80D-08 69.39
|
|
5 1 1 1.23038138 -0.93984640 -263.79630087 0.00000028 -0.00000409 0.21D-09 0.46D-10 93.05
|
|
6 1 1 1.23038184 -0.93984654 -263.79630101 -0.00000014 0.00000011 0.25D-11 0.99D-12 116.47
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23038184 -0.87073199 -263.72718645
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00406881 0.00176494
|
|
Space S -0.16150503 0.06166513
|
|
Space P -0.70515815 0.16695176
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.5% 5.0%
|
|
P 0.2% 84.3% 0.7%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 116.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00176494 gnorms= 0.06166513 gnormp= 0.16695176 gnorm= 1.23038184
|
|
ecorri= -0.00406881 ecorrs= -0.16150503 ecorrp= -0.70515815 ecorr= -0.93984654
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9322645
|
|
22222222//022222\\ 0.1662633
|
|
222222222002222202 -0.1403288
|
|
222222220202222220 -0.1335139
|
|
2222222/20/22222\\ 0.1112032
|
|
2222222220022222/\ 0.0955969
|
|
2222222/\/\2222220 0.0928126
|
|
22222222/\022222/\ -0.0625287
|
|
|
|
|
|
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 0.00176494 -0.00406881 0.93106295
|
|
Singles 0.06166513 -0.16150501 -0.34864904
|
|
Pairs 0.16695176 -0.70515813 -1.52226045
|
|
Total 1.23038184 -0.87073194 -0.93984654
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85645447
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.16561221
|
|
One electron energy -769.24142735
|
|
Two electron energy 296.19358613
|
|
Virial quotient -1.00239655
|
|
Correlation energy -0.93984654
|
|
!RSPT2 STATE 1.1 Energy -263.796301006413
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91582598
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.32764500
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.640150422794
|
|
|
|
Correlation energy -0.96424524
|
|
!RSPT3 STATE 1.1 Energy -263.820699707298
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1704.23 441.34 748.89 451.49 12.89 49.48 0.01
|
|
REAL TIME * 1731.75 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 176 conf 384 CSFs
|
|
N elec internal: 20073 conf 72657 CSFs
|
|
N-1 el internal: 33431 conf 257581 CSFs
|
|
N-2 el internal: 18023 conf 273004 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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.66533566
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 257581
|
|
|
|
Number of internal configurations: 18048
|
|
Number of singly external configurations: 21732223
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 26601663
|
|
Total number of uncontracted configurations: 4285117751
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.46D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06124051
|
|
Zeroth-order valence energy: -13.79270201
|
|
Zeroth-order total energy: -126.60240230
|
|
First-order energy: -136.06293336
|
|
|
|
Diagonal Coupling coefficients finished. Storage:10260827 words, CPU-Time: 0.56 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 812433 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 1.07420212 -0.02226064 -262.68759629 -0.02226064 -0.88505867 0.74D-01 0.17D+00 5.11
|
|
2 1 1 1.24376541 -0.96015543 -263.62549109 -0.93789480 0.00120331 0.19D-03 0.13D-03 44.01
|
|
3 1 1 1.24330389 -0.96081677 -263.62615242 -0.00066133 -0.00060202 0.20D-05 0.32D-06 81.27
|
|
4 1 1 1.24339644 -0.96084921 -263.62618486 -0.00003244 0.00000582 0.16D-07 0.64D-08 121.28
|
|
5 1 1 1.24339676 -0.96084935 -263.62618501 -0.00000014 -0.00000385 0.26D-09 0.41D-10 161.25
|
|
6 1 1 1.24339729 -0.96084950 -263.62618516 -0.00000016 0.00000004 0.37D-11 0.96D-12 201.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24339729 -0.88783032 -263.55316598
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00537412 0.00312802
|
|
Space S -0.18294054 0.07343712
|
|
Space P -0.69951566 0.16683215
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 5.2% 6.7%
|
|
P 0.1% 84.8% 0.4%
|
|
|
|
Initialization: 0.5%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 201.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00312802 gnorms= 0.07343712 gnormp= 0.16683215 gnorm= 1.24339729
|
|
ecorri= -0.00537412 ecorrs= -0.18294054 ecorrp= -0.69951566 ecorr= -0.96084950
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/02222/20 0.8579902
|
|
222222/2200222222/ -0.3012613
|
|
222222/2//0222222\ 0.1825488
|
|
2222222220/2222/20 -0.1304731
|
|
222222222/02222/02 -0.1056940
|
|
222222/2\/0222222/ -0.1038616
|
|
22222222//\2222/20 0.0888800
|
|
2222222220/2222//\ -0.0802477
|
|
222222/22//22222\0 -0.0772692
|
|
2222222/2202222/20 0.0666665
|
|
222222/222022222/0 -0.0631949
|
|
2222222/2//2222/\\ -0.0587308
|
|
222222220/22222/20 -0.0565475
|
|
22222222/002222/22 -0.0563854
|
|
22222222/\/2222/20 -0.0539156
|
|
222222/220022222/2 -0.0518756
|
|
2222222/2002222/22 -0.0509498
|
|
222222/\2/0222222/ 0.0505588
|
|
|
|
|
|
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 0.00312802 -0.00537411 0.94921724
|
|
Singles 0.07343712 -0.18294052 -0.39597278
|
|
Pairs 0.16683215 -0.69951564 -1.51409397
|
|
Total 1.24339729 -0.88783027 -0.96084950
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66533566
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.26091054
|
|
One electron energy -769.01877102
|
|
Two electron energy 296.14104564
|
|
Virial quotient -1.00138750
|
|
Correlation energy -0.96084950
|
|
!RSPT2 STATE 1.4 Energy -263.626185162610
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.67726210
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.72131581
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.452279945678
|
|
|
|
Correlation energy -0.97848437
|
|
!RSPT3 STATE 1.4 Energy -263.643820031961
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2409.37 705.14 441.34 748.89 451.49 12.89 49.48 0.01
|
|
REAL TIME * 2443.39 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.643820031961
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.64382003 -263.82069971 -263.64508071 -263.82091015 -262.66533566
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|