1297 lines
57 KiB
Plaintext
1297 lines
57 KiB
Plaintext
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Working directory : /state/partition4/1196858/molpro.0I53I3kJ6g/
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Global scratch directory : /state/partition4/1196858/molpro.0I53I3kJ6g/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition4/1196858/molpro.0I53I3kJ6g/
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id : irsamc
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Nodes nprocs
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compute-14-4.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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***,pyridine, CASPT3(8,8)/aug-cc-pVTZ 1A1,2A1(n,3s) calculation
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memory,2000,m
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file,2,pyrid_sa2cas8_avtz_a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.66451139
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C 0.00000000 2.25494985 -1.32069889
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C 0.00000000 -2.25494985 -1.32069889
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C 0.00000000 2.15398594 1.30669632
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C 0.00000000 -2.15398594 1.30669632
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N 0.00000000 0.00000000 2.62778932
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H 0.00000000 0.00000000 -4.70641516
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H 0.00000000 4.05768507 -2.27625442
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H 0.00000000 -4.05768507 -2.27625442
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H 0.00000000 3.88059079 2.40341581
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H 0.00000000 -3.88059079 2.40341581}
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BASIS=AVTZ
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INT
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{MULTI
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occ,12,4,7,2
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closed,10,0,7,0
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wf,42,1,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 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 * pyridine, CASPT3(8,8)/aug-cc-pVTZ 1A1,2A1(n,3s) calculation
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64 bit serial version DATE: 28-Jan-22 TIME: 16:03:03
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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 pyrid_sa2cas8_avtz_a1.wfu assigned. Implementation=df Size= 20.59 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) = -0.98477442 -1.66804530
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.86903606
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_HOMO = 1.40000000
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_EHOMO = -0.34532764
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_LUMO = 3.20000000
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_ELUMO = 0.11721144
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_ENERGY(1:2) = -246.84464191 -246.60934633
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 206.52197735
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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 = 28-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 14:26:26
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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) = 6.75819690 6.75819690
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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) = -2.21266632 -2.21266632
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = 0.27932278
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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 20.59 500 610 700 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 * 0.20 SEC
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DISK USED * 32.08 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 -2.664511390
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2 C 6.00 0.000000000 2.254949850 -1.320698890
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3 C 6.00 0.000000000 -2.254949850 -1.320698890
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4 C 6.00 0.000000000 2.153985940 1.306696320
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5 C 6.00 0.000000000 -2.153985940 1.306696320
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6 N 7.00 0.000000000 0.000000000 2.627789320
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7 H 1.00 0.000000000 0.000000000 -4.706415160
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8 H 1.00 0.000000000 4.057685070 -2.276254420
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9 H 1.00 0.000000000 -4.057685070 -2.276254420
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10 H 1.00 0.000000000 3.880590790 2.403415810
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11 H 1.00 0.000000000 -3.880590790 2.403415810
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Bond lengths in Bohr (Angstrom)
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1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563
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( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378)
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3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306
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( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422)
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5-11 2.045472549
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( 1.082417458)
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Bond angles
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1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159
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2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829
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3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024
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4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 537
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NUMBER OF SYMMETRY AOS: 473
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NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 )
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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: 29 ( 13A1 + 4B1 + 10B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 206.52197735
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Eigenvalues of metric
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1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04
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2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02
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3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04
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4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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4082.369 MB (compressed) written to integral file ( 59.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 14.93 SEC, REAL TIME: 19.79 SEC
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SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 8.04 SEC, REAL TIME: 10.45 SEC
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FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 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 3562.15 500 700 610 900 950 970 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 20.59 500 610 700 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 * 63.70 63.57 0.01
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REAL TIME * 74.57 SEC
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DISK USED * 12.15 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: 17 ( 10 0 7 0 )
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Number of active orbitals: 8 ( 2 4 0 2 )
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Number of external orbitals: 366 ( 129 69 112 56 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 2
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Number of CSFs: 492 (1284 determinants, 4900 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 0.50000
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Number of orbital rotations: 2740 ( 20 closed/active, 2074 closed/virtual, 0 active/active, 646 active/virtual )
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Total number of variables: 5308
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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 14 26 0 -246.72699412 -246.72699412 -0.00000000 0.00002680 0.00000001 0.00000001 0.81E-06 8.95
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.45E-08)
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Final energy: -246.72699412
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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 6 1 s 0.99910
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2.1 2.00000 0.00000 4 1 s 1.00075
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3.1 2.00000 0.00000 1 1 s 0.99287
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4.1 2.00000 0.00000 2 1 s 0.99273
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5.1 2.00000 0.00000 2 4 s -0.26811 4 2 s 0.53329 6 2 s 0.68158 8 3 s 0.36333
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10 3 s -0.33440
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6.1 2.00000 0.00000 1 2 s 0.58003 2 2 s 0.61322 6 2 s -0.33168
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7.1 2.00000 0.00000 1 2 s -0.48539 2 2 s 0.25158 2 1 pz 0.36272 4 2 s 0.43208
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4 1 pz -0.27331 4 1 py 0.27113 6 2 s -0.28284 7 1 s -0.29942
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10 1 s 0.26954
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8.1 2.00000 0.00000 1 1 pz -0.35131 2 1 py 0.30829 4 1 pz 0.34293 4 1 py 0.34445
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7 1 s 0.37744 8 1 s 0.30586 8 3 s -0.32154 10 1 s 0.49601
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9.1 2.00000 0.00000 2 2 s 0.31245 2 4 s 0.27316 2 5 s 0.25161 2 1 py 0.45361
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4 2 s -0.29834 4 1 py -0.27746 8 1 s 0.67708 10 1 s -0.44020
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10.1 2.00000 0.00000 1 4 s -0.27546 1 1 pz 0.57420 2 1 pz -0.41430 4 1 pz 0.39486
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7 1 s -0.62369 7 3 s 0.33478 10 1 s 0.28972
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11.1 1.00000 0.00000 2 1 pz 0.25676 4 1 pz -0.28284 6 2 s 0.37018 6 1 pz 0.80935
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12.1 1.00000 0.00000 1 4 s 0.32164 1 5 s 1.43096 1 3 pz -0.35890 1 3 d0 0.35344
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2 4 s 0.68033 2 3 d1- 0.36426 4 4 s 0.36964 4 5 s 0.86896
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4 3 pz 0.73335 4 3 py 0.54568 4 4 pz 0.28222 4 4 py 0.82225
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4 3 d1- 0.41597 6 5 s 1.11444 7 3 s -1.40953 7 4 s -0.29169
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8 3 s 0.68602 8 4 s -0.28884 10 3 s -2.07628 10 4 s -1.70351
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1.2 1.00000 0.00000 1 1 px 0.36015 2 1 px 0.47693 4 1 px 0.42742 6 1 px 0.33448
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2.2 1.00000 0.00000 1 1 px -0.42536 2 1 px -0.33947 4 1 px 0.30603 6 1 px 0.61904
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3.2 1.00000 0.00000 1 1 px 0.56729 2 1 px -0.28932 4 1 px -0.58212 6 1 px 0.76817
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4.2 1.00000 0.00000 1 1 px -0.65021 2 1 px 0.88226 4 1 px -0.60914 6 1 px 0.50968
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1.3 2.00000 0.00000 4 1 s 1.00060
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2.3 2.00000 0.00000 2 1 s 1.00035
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3.3 2.00000 0.00000 2 2 s 0.58008 4 2 s 0.69743
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4.3 2.00000 0.00000 1 1 py -0.28586 2 2 s -0.57193 4 2 s 0.41733 4 1 pz 0.34395
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6 1 py 0.41184 8 1 s -0.33148 8 3 s 0.29802 10 1 s 0.26214
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5.3 2.00000 0.00000 1 1 py -0.40660 2 1 pz 0.51551 4 1 py 0.39737 4 1 pz -0.41893
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6 1 py -0.43495
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6.3 2.00000 0.00000 2 4 s 0.27853 2 1 py 0.40665 2 1 pz -0.38143 4 4 s 0.28185
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4 1 py 0.42307 4 1 pz 0.42084 8 1 s 0.49512 10 1 s 0.52723
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10 3 s -0.27226
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7.3 2.00000 0.00000 1 1 py -0.46117 2 1 py 0.56982 4 1 py -0.40781 6 1 py 0.28862
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8 1 s 0.52782 10 1 s -0.49029 10 3 s 0.27978
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1.4 1.00000 0.00000 2 1 px 0.60327 4 1 px 0.62826
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2.4 1.00000 0.00000 2 1 px -0.81487 4 1 px 0.82471
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CI Coefficients of symmetry 1
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=============================
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20 2200 20 0.92889970 0.01924667
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ab 2200 20 -0.01770831 0.65749899
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ba 2200 20 0.01770831 -0.65749899
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20 2200 02 -0.14106844 -0.00462216
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20 2020 20 -0.14090632 -0.00138842
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20 2ab0 20 -0.10531582 -0.02943036
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20 2ba0 20 0.10531582 0.02943036
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ab 2ba0 20 0.00517496 -0.09971749
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ba 2ab0 20 0.00517496 -0.09971749
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ab 2200 02 0.00252020 -0.09889144
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ba 2200 02 -0.00252020 0.09889144
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20 2aa0 bb 0.08938239 0.00362147
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|
20 2bb0 aa 0.08938239 0.00362147
|
|
ab 2020 20 0.00270166 -0.08598293
|
|
ba 2020 20 -0.00270166 0.08598293
|
|
20 2ab0 ab -0.07139544 -0.00207302
|
|
20 2ba0 ba -0.07139544 -0.00207302
|
|
20 baab 20 -0.06056730 -0.00161668
|
|
20 abba 20 -0.06056730 -0.00161668
|
|
20 a20a bb 0.05945842 0.00174775
|
|
20 b20b aa 0.05945842 0.00174775
|
|
ab 2aa0 bb -0.00152942 0.05695879
|
|
ba 2bb0 aa 0.00152942 -0.05695879
|
|
bb 2aa0 20 -0.00127383 0.05200806
|
|
aa 2bb0 20 -0.00127383 0.05200806
|
|
|
|
Energy: -246.84464192 -246.60934632
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -246.844641920382
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.18532226
|
|
One electron energy -743.18624469
|
|
Two electron energy 289.81962542
|
|
Virial ratio 1.99862176
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.98477466
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.50288358
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -246.609346319690
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 245.78004351
|
|
One electron energy -736.25486227
|
|
Two electron energy 283.12353860
|
|
Virial ratio 2.00337417
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.66803973
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.23945643
|
|
|
|
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> -0.984774658688 au = -2.502883577029 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> -1.668039734751 au = -4.239456429049 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> 0.279322350246 au = 0.709920098939 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.67278 6 1 s 0.99910
|
|
2.1 2.00000 -11.31756 4 1 s 1.00075
|
|
3.1 2.00000 -11.28456 1 1 s 0.99287
|
|
4.1 2.00000 -11.27745 2 1 s 0.99273
|
|
5.1 2.00000 -1.32463 2 4 s -0.26811 4 2 s 0.53329 6 2 s 0.68158 8 3 s 0.36333
|
|
10 3 s -0.33440
|
|
6.1 2.00000 -1.13044 1 2 s 0.58003 2 2 s 0.61322 6 2 s -0.33168
|
|
7.1 2.00000 -0.89631 1 2 s -0.48539 2 2 s 0.25158 2 1 pz 0.36272 4 2 s 0.43208
|
|
4 1 pz -0.27331 4 1 py 0.27113 6 2 s -0.28284 7 1 s -0.29942
|
|
10 1 s 0.26954
|
|
8.1 2.00000 -0.75696 1 1 pz -0.35131 2 1 py 0.30829 4 1 pz 0.34293 4 1 py 0.34445
|
|
7 1 s 0.37744 8 1 s 0.30586 8 3 s -0.32154 10 1 s 0.49601
|
|
9.1 2.00000 -0.68864 2 2 s 0.31245 2 4 s 0.27316 2 5 s 0.25161 2 1 py 0.45361
|
|
4 2 s -0.29834 4 1 py -0.27746 8 1 s 0.67708 10 1 s -0.44020
|
|
10.1 2.00000 -0.59981 1 4 s -0.27546 1 1 pz 0.57420 2 1 pz -0.41430 4 1 pz 0.39486
|
|
7 1 s -0.62369 7 3 s 0.33478 10 1 s 0.28972
|
|
11.1 1.49905 -0.41047 2 1 pz 0.25688 4 1 pz -0.28310 6 2 s 0.36981 6 1 pz 0.80921
|
|
12.1 0.49928 0.00978 1 4 s 0.32159 1 5 s 1.43142 1 3 pz -0.35911 1 3 d0 0.35297
|
|
2 4 s 0.67978 2 3 d1- 0.36406 4 4 s 0.36949 4 5 s 0.86882
|
|
4 3 pz 0.73296 4 3 py 0.54531 4 4 pz 0.28207 4 4 py 0.82225
|
|
4 3 d1- 0.41599 6 5 s 1.11493 7 3 s -1.40877 7 4 s -0.29164
|
|
8 3 s 0.68535 8 4 s -0.28891 10 3 s -2.07551 10 4 s -1.70345
|
|
1.2 1.95142 -0.59266 2 1 px 0.33209 4 1 px 0.49985 6 1 px 0.53012
|
|
2.2 1.89654 -0.42338 1 1 px -0.51180 2 1 px -0.48742 6 1 px 0.47733
|
|
3.2 0.11547 0.08993 1 1 px 0.65128 2 1 px -0.39885 4 1 px -0.50474 6 1 px 0.68450
|
|
4.2 0.03981 0.36434 1 1 px -0.57285 2 1 px 0.83537 4 1 px -0.67954 6 1 px 0.60625
|
|
1.3 2.00000 -11.31759 4 1 s 1.00060
|
|
2.3 2.00000 -11.27757 2 1 s 1.00035
|
|
3.3 2.00000 -1.07891 2 2 s 0.58008 4 2 s 0.69743
|
|
4.3 2.00000 -0.90677 1 1 py -0.28586 2 2 s -0.57193 4 2 s 0.41733 4 1 pz 0.34395
|
|
6 1 py 0.41184 8 1 s -0.33148 8 3 s 0.29802 10 1 s 0.26214
|
|
5.3 2.00000 -0.70962 1 1 py -0.40660 2 1 pz 0.51551 4 1 py 0.39737 4 1 pz -0.41893
|
|
6 1 py -0.43495
|
|
6.3 2.00000 -0.63724 2 4 s 0.27853 2 1 py 0.40665 2 1 pz -0.38143 4 4 s 0.28185
|
|
4 1 py 0.42307 4 1 pz 0.42084 8 1 s 0.49512 10 1 s 0.52723
|
|
10 3 s -0.27226
|
|
7.3 2.00000 -0.56021 1 1 py -0.46117 2 1 py 0.56982 4 1 py -0.40781 6 1 py 0.28862
|
|
8 1 s 0.52782 10 1 s -0.49029 10 3 s 0.27978
|
|
1.4 1.90655 -0.37819 2 1 px 0.60587 4 1 px 0.62562
|
|
2.4 0.09188 0.11972 2 1 px -0.81294 4 1 px 0.82671
|
|
|
|
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
|
|
=============================
|
|
|
|
20 2200 20 0.92590480 0.01194563
|
|
ab 2200 20 -0.01334326 0.65928665
|
|
ba 2200 20 0.01334326 -0.65928665
|
|
20 2200 02 -0.14080314 -0.00353328
|
|
20 2020 20 -0.12706056 0.00091196
|
|
20 2ab0 20 -0.09989097 -0.02714194
|
|
20 2ba0 20 0.09989097 0.02714194
|
|
ab 2200 02 0.00185566 -0.09903571
|
|
ba 2200 02 -0.00185566 0.09903571
|
|
ab 2020 20 0.00217347 -0.08894418
|
|
ba 2020 20 -0.00217347 0.08894418
|
|
20 2aa0 bb 0.08591993 0.00321960
|
|
20 2bb0 aa 0.08591993 0.00321960
|
|
ab 2ba0 20 0.00438647 -0.07422965
|
|
ba 2ab0 20 0.00438647 -0.07422965
|
|
20 2ab0 ab -0.06940517 -0.00131586
|
|
20 2ba0 ba -0.06940517 -0.00131586
|
|
20 a2b0 20 -0.06781136 -0.01307321
|
|
20 b2a0 20 0.06781136 0.01307321
|
|
ab 2aa0 bb -0.00104172 0.05422783
|
|
ba 2bb0 aa 0.00104172 -0.05422783
|
|
20 0220 20 -0.05394456 -0.00158936
|
|
20 a20a bb 0.05391592 0.00128303
|
|
20 b20b aa 0.05391592 0.00128303
|
|
20 baab 20 -0.05365132 -0.00028108
|
|
20 abba 20 -0.05365132 -0.00028108
|
|
|
|
Energy: -246.84464192 -246.60934632
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 79.47 15.76 63.57 0.01
|
|
REAL TIME * 96.55 SEC
|
|
DISK USED * 12.15 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 331 conf 492 CSFs
|
|
N elec internal: 64027 conf 188412 CSFs
|
|
N-1 el internal: 66521 conf 319020 CSFs
|
|
N-2 el internal: 31518 conf 225460 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 8 ( 2 4 0 2 )
|
|
Number of external orbitals: 366 ( 129 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 5.95 sec, npass= 1 Memory used: 7.93 MW
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.84464192
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 319020
|
|
|
|
Number of internal configurations: 47788
|
|
Number of singly external configurations: 26536048
|
|
Number of doubly external configurations: 6133474
|
|
Total number of contracted configurations: 32717310
|
|
Total number of uncontracted configurations: 4058965964
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.46D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35639242
|
|
Zeroth-order valence energy: -20.03208560
|
|
Zeroth-order total energy: -121.86650066
|
|
First-order energy: -124.97814126
|
|
|
|
Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.59 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1644963 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 1.07266558 -0.02179967 -246.86644159 -0.02179967 -0.86623437 0.73D-01 0.17D+00 22.78
|
|
2 1 1 1.24240895 -0.92129681 -247.76593873 -0.89949713 0.00423458 0.72D-03 0.56D-03 75.89
|
|
3 1 1 1.23466025 -0.92152604 -247.76616796 -0.00022923 -0.00171505 0.25D-04 0.70D-05 125.50
|
|
4 1 1 1.23510744 -0.92170700 -247.76634892 -0.00018096 0.00017301 0.99D-06 0.29D-06 184.12
|
|
5 1 1 1.23508443 -0.92170167 -247.76634359 0.00000533 -0.00003755 0.52D-07 0.12D-07 236.23
|
|
6 1 1 1.23508802 -0.92170283 -247.76634475 -0.00000116 0.00000624 0.30D-08 0.67D-09 290.07
|
|
7 1 1 1.23508778 -0.92170275 -247.76634467 0.00000007 -0.00000135 0.19D-09 0.38D-10 340.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23508778 -0.85117642 -247.69581834
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00454433 0.00207474
|
|
Space S -0.16637869 0.06785414
|
|
Space P -0.68025339 0.16515890
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.9%
|
|
S 7.1% 5.5%
|
|
P 0.1% 80.0% 0.4%
|
|
|
|
Initialization: 3.1%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 341.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00207474 gnorms= 0.06785414 gnormp= 0.16515890 gnorm= 1.23508778
|
|
ecorri= -0.00454433 ecorrs= -0.16637869 ecorrp= -0.68025339 ecorr= -0.92170275
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222022002222220 0.9259048
|
|
222222202//022222\\ 0.1488181
|
|
222222202/\02222220 -0.1412672
|
|
2222222022002222202 -0.1408033
|
|
2222222020202222220 -0.1270603
|
|
22222220/2\02222220 -0.0958996
|
|
22222220/20/22222\\ 0.0933846
|
|
22222220/\/\2222220 0.0894555
|
|
2222222002202222220 -0.0539452
|
|
222222202/\022222/\ -0.0528903
|
|
22222220/2/022222\\ 0.0518645
|
|
|
|
|
|
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 0.00207474 -0.00454433 0.91186138
|
|
Singles 0.06785414 -0.16637890 -0.36032905
|
|
Pairs 0.16515890 -0.68025352 -1.47323508
|
|
Total 1.23508778 -0.85117675 -0.92170275
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.84464192
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.34878859
|
|
One electron energy -741.99798600
|
|
Two electron energy 287.70966398
|
|
Virial quotient -1.00168813
|
|
Correlation energy -0.92170275
|
|
!RSPT2 STATE 1.1 Energy -247.766344673477
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.85869747
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.18244830
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.609804278585
|
|
|
|
Correlation energy -0.94504299
|
|
!RSPT3 STATE 1.1 Energy -247.789684911046
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 1576.16 1496.68 15.76 63.57 0.01
|
|
REAL TIME * 1603.79 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 331 conf 492 CSFs
|
|
N elec internal: 64027 conf 188412 CSFs
|
|
N-1 el internal: 66521 conf 319020 CSFs
|
|
N-2 el internal: 31518 conf 225460 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 8 ( 2 4 0 2 )
|
|
Number of external orbitals: 366 ( 129 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.60934632
|
|
1 -246.84464192
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.69D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 319020
|
|
|
|
Number of internal configurations: 47788
|
|
Number of singly external configurations: 26536048
|
|
Number of doubly external configurations: 6133474
|
|
Total number of contracted configurations: 32717310
|
|
Total number of uncontracted configurations: 4058965964
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.46D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35639242
|
|
Zeroth-order valence energy: -23.71762821
|
|
Zeroth-order total energy: -125.55204328
|
|
First-order energy: -121.05730304
|
|
|
|
Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.55 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1644963 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.08051025 -0.02415307 -246.63349939 -0.02415307 -0.81690307 0.81D-01 0.15D+00 36.49
|
|
2 1 2 1.23991087 -0.90810061 -247.51744693 -0.88394753 -0.00165822 0.58D-03 0.23D-03 88.21
|
|
3 1 2 1.24619536 -0.91161745 -247.52096377 -0.00351684 -0.00105651 0.17D-04 0.15D-05 139.74
|
|
4 1 2 1.24656116 -0.91175185 -247.52109817 -0.00013441 -0.00003835 0.24D-05 0.82D-07 191.22
|
|
5 1 2 1.24661640 -0.91176980 -247.52111612 -0.00001795 -0.00001892 0.15D-06 0.77D-08 244.71
|
|
6 1 2 1.24662826 -0.91177349 -247.52111981 -0.00000369 -0.00000145 0.37D-07 0.77D-09 298.01
|
|
7 1 2 1.24663249 -0.91177477 -247.52112109 -0.00000129 -0.00000097 0.26D-08 0.12D-09 358.23
|
|
8 1 2 1.24663377 -0.91177516 -247.52112148 -0.00000038 -0.00000013 0.65D-09 0.13D-10 414.99
|
|
9 1 2 1.24663425 -0.91177530 -247.52112162 -0.00000015 -0.00000009 0.46D-10 0.22D-11 476.91
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.24663425 -0.83778503 -247.44713135
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01008145 0.00687770
|
|
Space S -0.18913474 0.08243915
|
|
Space P -0.63856883 0.15731740
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.7%
|
|
S 7.4% 5.8%
|
|
P 0.1% 78.2% 0.4%
|
|
|
|
Initialization: 0.5%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 476.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00687770 gnorms= 0.08243915 gnormp= 0.15731740 gnorm= 1.24663425
|
|
ecorri= -0.01008145 ecorrs= -0.18913474 ecorrp= -0.63856883 ecorr= -0.91177530
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/\22002222220 0.9323722
|
|
222222/\22002222202 -0.1400575
|
|
222222/\20202222220 -0.1257859
|
|
222222/\2//022222\\ 0.1257565
|
|
222222/\2/\02222220 0.1043088
|
|
222222/\/20/22222\\ 0.0952448
|
|
222222/\/\/\2222220 0.0896469
|
|
222222//2\\02222220 0.0764720
|
|
222222/\2/\022222/\ -0.0647311
|
|
222222/\/2\02222220 0.0632450
|
|
222222/\220022222/\ 0.0539431
|
|
222222/\22202222200 -0.0536269
|
|
222222/\2/0\2222220 0.0505971
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00687770 -0.01008145 0.88983163
|
|
Singles 0.08243915 -0.18913470 -0.41167690
|
|
Pairs 0.15731740 -0.63856882 -1.38993003
|
|
Total 1.24663425 -0.83778497 -0.91177530
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.60934632
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.68586142
|
|
One electron energy -736.58212412
|
|
Two electron energy 282.53902515
|
|
Virial quotient -1.00338593
|
|
Correlation energy -0.91177530
|
|
!RSPT2 STATE 2.1 Energy -247.521121621475
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.72247591
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.37781033
|
|
|
|
!RSPT expec <2.1|H|2.1> -247.350984834515
|
|
|
|
Correlation energy -0.92455200
|
|
!RSPT3 STATE 2.1 Energy -247.533898321632
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 3211.78 1635.62 1496.68 15.76 63.57 0.01
|
|
REAL TIME * 3250.65 SEC
|
|
DISK USED * 12.15 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 331 conf 492 CSFs
|
|
N elec internal: 64027 conf 188412 CSFs
|
|
N-1 el internal: 66521 conf 319020 CSFs
|
|
N-2 el internal: 31518 conf 225460 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 8 ( 2 4 0 2 )
|
|
Number of external orbitals: 366 ( 129 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.84464192
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 319020
|
|
|
|
Number of internal configurations: 47788
|
|
Number of singly external configurations: 26536048
|
|
Number of doubly external configurations: 6133474
|
|
Total number of contracted configurations: 32717310
|
|
Total number of uncontracted configurations: 4058965964
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.46D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35639242
|
|
Zeroth-order valence energy: -12.65585320
|
|
Zeroth-order total energy: -114.49026827
|
|
First-order energy: -132.35437365
|
|
|
|
Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.65 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1644963 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 1.06587474 -0.01976242 -246.86440434 -0.01976242 -0.85905306 0.66D-01 0.17D+00 14.82
|
|
2 1 1 1.23625199 -0.91350898 -247.75815090 -0.89374655 0.00345684 0.47D-03 0.51D-03 66.45
|
|
3 1 1 1.22848068 -0.91345185 -247.75809377 0.00005713 -0.00147198 0.13D-04 0.48D-05 117.91
|
|
4 1 1 1.22893181 -0.91362052 -247.75826244 -0.00016867 0.00012435 0.36D-06 0.16D-06 168.46
|
|
5 1 1 1.22890766 -0.91361413 -247.75825605 0.00000639 -0.00002604 0.15D-07 0.48D-08 219.80
|
|
6 1 1 1.22891137 -0.91361527 -247.75825719 -0.00000114 0.00000360 0.63D-09 0.22D-09 271.70
|
|
7 1 1 1.22891107 -0.91361518 -247.75825710 0.00000009 -0.00000072 0.31D-10 0.94D-11 322.62
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22891107 -0.84494186 -247.68958378
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00442334 0.00195120
|
|
Space S -0.16140379 0.06259097
|
|
Space P -0.67911472 0.16436890
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 7.6% 5.7%
|
|
P 0.1% 81.3% 0.4%
|
|
|
|
Initialization: 0.8%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 322.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00195120 gnorms= 0.06259097 gnormp= 0.16436890 gnorm= 1.22891107
|
|
ecorri= -0.00442334 ecorrs= -0.16140379 ecorrp= -0.67911472 ecorr= -0.91361518
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222022002222220 0.9259048
|
|
222222202//022222\\ 0.1488181
|
|
222222202/\02222220 -0.1412672
|
|
2222222022002222202 -0.1408033
|
|
2222222020202222220 -0.1270603
|
|
22222220/2\02222220 -0.0958996
|
|
22222220/20/22222\\ 0.0933846
|
|
22222220/\/\2222220 0.0894555
|
|
2222222002202222220 -0.0539452
|
|
222222202/\022222/\ -0.0528903
|
|
22222220/2/022222\\ 0.0518645
|
|
|
|
|
|
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 0.00195120 -0.00442334 0.90404963
|
|
Singles 0.06259097 -0.16140388 -0.34904412
|
|
Pairs 0.16436890 -0.67911479 -1.46862069
|
|
Total 1.22891107 -0.84494201 -0.91361518
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.84464192
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.40042789
|
|
One electron energy -742.13811115
|
|
Two electron energy 287.85787670
|
|
Virial quotient -1.00144636
|
|
Correlation energy -0.91361518
|
|
!RSPT2 STATE 1.1 Energy -247.758257100874
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.87818608
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.23198017
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.613011600565
|
|
|
|
Correlation energy -0.94425815
|
|
!RSPT3 STATE 1.1 Energy -247.788900068280
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3709.94 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 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 * 4746.59 1534.81 1635.62 1496.68 15.76 63.57 0.01
|
|
REAL TIME * 4794.61 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 331 conf 492 CSFs
|
|
N elec internal: 64027 conf 188412 CSFs
|
|
N-1 el internal: 66521 conf 319020 CSFs
|
|
N-2 el internal: 31518 conf 225460 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 8 ( 2 4 0 2 )
|
|
Number of external orbitals: 366 ( 129 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.60934632
|
|
1 -246.84464192
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.69D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 319020
|
|
|
|
Number of internal configurations: 47788
|
|
Number of singly external configurations: 26536048
|
|
Number of doubly external configurations: 6133474
|
|
Total number of contracted configurations: 32717310
|
|
Total number of uncontracted configurations: 4058965964
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.46D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35639242
|
|
Zeroth-order valence energy: -16.57993228
|
|
Zeroth-order total energy: -118.41434735
|
|
First-order energy: -128.19499897
|
|
|
|
Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.54 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1644963 words, CPU-time: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.07050967 -0.02115290 -246.63049922 -0.02115290 -0.80548564 0.71D-01 0.15D+00 36.20
|
|
2 1 2 1.22671352 -0.89217180 -247.50151812 -0.87101890 -0.00190158 0.32D-03 0.20D-03 89.73
|
|
3 1 2 1.23243302 -0.89528201 -247.50462833 -0.00311021 -0.00087976 0.55D-05 0.82D-06 143.87
|
|
4 1 2 1.23271882 -0.89538093 -247.50472725 -0.00009892 -0.00003848 0.12D-06 0.23D-07 214.26
|
|
5 1 2 1.23274040 -0.89538766 -247.50473398 -0.00000674 -0.00001035 0.48D-08 0.46D-09 291.70
|
|
6 1 2 1.23274300 -0.89538844 -247.50473476 -0.00000078 -0.00000076 0.22D-09 0.26D-10 344.09
|
|
7 1 2 1.23274348 -0.89538858 -247.50473490 -0.00000014 -0.00000020 0.11D-10 0.90D-12 398.20
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.23274348 -0.82556554 -247.43491186
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00918530 0.00542860
|
|
Space S -0.18093241 0.07245452
|
|
Space P -0.63544784 0.15486036
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.9%
|
|
S 6.7% 5.2%
|
|
P 0.1% 78.3% 0.4%
|
|
|
|
Initialization: 0.6%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 398.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00542860 gnorms= 0.07245452 gnormp= 0.15486036 gnorm= 1.23274348
|
|
ecorri= -0.00918530 ecorrs= -0.18093241 ecorrp= -0.63544784 ecorr= -0.89538858
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/\22002222220 0.9323722
|
|
222222/\22002222202 -0.1400575
|
|
222222/\20202222220 -0.1257859
|
|
222222/\2//022222\\ 0.1257565
|
|
222222/\2/\02222220 0.1043088
|
|
222222/\/20/22222\\ 0.0952448
|
|
222222/\/\/\2222220 0.0896469
|
|
222222//2\\02222220 0.0764720
|
|
222222/\2/\022222/\ -0.0647311
|
|
222222/\/2\02222220 0.0632450
|
|
222222/\220022222/\ 0.0539431
|
|
222222/\22202222200 -0.0536269
|
|
222222/\2/0\2222220 0.0505971
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00542860 -0.00918529 0.87546423
|
|
Singles 0.07245452 -0.18093238 -0.39246987
|
|
Pairs 0.15486036 -0.63544781 -1.37838294
|
|
Total 1.23274348 -0.82556548 -0.89538858
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.60934632
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.62100745
|
|
One electron energy -736.46099849
|
|
Two electron energy 282.43428624
|
|
Virial quotient -1.00358334
|
|
Correlation energy -0.89538858
|
|
!RSPT2 STATE 2.1 Energy -247.504734900094
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.74937572
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.44617833
|
|
|
|
!RSPT expec <2.1|H|2.1> -247.358457945800
|
|
|
|
Correlation energy -0.92346250
|
|
!RSPT3 STATE 2.1 Energy -247.532808817000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 3709.94 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 9 20.60 500 610 700 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 RS3 RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 6301.63 1555.04 1534.81 1635.62 1496.68 15.76 63.57 0.01
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REAL TIME * 6359.03 SEC
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DISK USED * 12.15 GB
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -247.532808817000
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RS3 RS3 RS3 RS3 MULTI
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-247.53280882 -247.78890007 -247.53389832 -247.78968491 -246.60934632
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**********************************************************************************************************************************
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Molpro calculation terminated
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