1342 lines
57 KiB
Plaintext
1342 lines
57 KiB
Plaintext
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Working directory : /state/partition2/1196301/molpro.wx4QrlwnAs/
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Global scratch directory : /state/partition2/1196301/molpro.wx4QrlwnAs/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196301/molpro.wx4QrlwnAs/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,pyridazine, CASPT3(6,9)/aug-cc-pVTZ 1A1,2B2(pi,pi*) calculation adding 3 3px
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memory,2000,m
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file,2,pyrid_sa2cas9_avtz_b2.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 1.30150855 -2.31552865
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C 0.00000000 -1.30150855 -2.31552865
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C 0.00000000 2.49271907 0.03513416
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C 0.00000000 -2.49271907 0.03513416
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N 0.00000000 1.26228251 2.23104685
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N 0.00000000 -1.26228251 2.23104685
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H 0.00000000 4.52804172 0.19299731
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H 0.00000000 -4.52804172 0.19299731
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H 0.00000000 2.39011496 -4.03967703
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H 0.00000000 -2.39011496 -4.03967703}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,5,8,4
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closed,10,0,8,0
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wf,42,1,0
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wf,42,3,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridazine, CASPT3(6,9)/aug-cc-pVTZ 1A1,2B2(pi,pi*) calculation adding
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64 bit serial version DATE: 25-Jan-22 TIME: 11:12:15
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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_sa2cas9_avtz_b2.wfu assigned. Implementation=df Size= 20.40 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) = -1.68786006 -2.33019378
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -1.68746110
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_HOMO = 1.40000000
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_EHOMO = -0.38243640
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_LUMO = 2.40000000
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_ELUMO = 0.09081893
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_ENERGY(1:2) = -262.82747474 -262.55026829
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 208.27029309
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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 = 20-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml
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_PGROUP = C2v
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_TIME = 08:57:33
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 2.60857776 2.60857776
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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) = -3.82343742 -3.82343742
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_TRDMX = -0.00000000
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_TRDMY = 0.53438502
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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 20.40 500 610 700 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 0.00
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REAL TIME * 0.39 SEC
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DISK USED * 31.89 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 1.301508550 -2.315528650
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2 C 6.00 0.000000000 -1.301508550 -2.315528650
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3 C 6.00 0.000000000 2.492719070 0.035134160
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4 C 6.00 0.000000000 -2.492719070 0.035134160
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5 N 7.00 0.000000000 1.262282510 2.231046850
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6 N 7.00 0.000000000 -1.262282510 2.231046850
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7 H 1.00 0.000000000 4.528041720 0.192997310
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8 H 1.00 0.000000000 -4.528041720 0.192997310
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9 H 1.00 0.000000000 2.390114960 -4.039677030
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10 H 1.00 0.000000000 -2.390114960 -4.039677030
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Bond lengths in Bohr (Angstrom)
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1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535
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( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250)
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3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020
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( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276)
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Bond angles
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1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831
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2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831
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3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398
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5-3-7 114.82815341 6-4-8 114.82815341
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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 ( 122A1 + 62B1 + 122B2 + 62A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 )
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NUCLEAR REPULSION ENERGY 208.27029309
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Eigenvalues of metric
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1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03
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2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01
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3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04
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4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-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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3366.453 MB (compressed) written to integral file ( 59.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 11.07 SEC, REAL TIME: 14.71 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.41 SEC, REAL TIME: 8.40 SEC
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FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 2830.71 500 700 610 900 950 970 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 20.40 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 50.08 49.97 0.00
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REAL TIME * 58.59 SEC
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DISK USED * 9.71 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: 18 ( 10 0 8 0 )
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Number of active orbitals: 9 ( 0 5 0 4 )
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Number of external orbitals: 341 ( 112 57 114 58 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 1280 (3536 determinants, 7056 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 1
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Number of CSFs: 1240 (3520 determinants, 7056 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: 2549 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 517 active/virtual )
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Total number of variables: 9605
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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 24 56 0 -262.68887151 -262.68887151 -0.00000000 0.00003258 0.00000001 0.00000002 0.13E-03 7.66
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.19E-07)
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Final energy: -262.68887151
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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 0.99931
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2.1 2.00000 0.00000 1 1 s 0.98330
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3.1 2.00000 0.00000 3 1 s 0.98277
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4.1 2.00000 0.00000 3 2 s 0.38155 5 2 s 0.77129
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5.1 2.00000 0.00000 1 2 s 0.79774 3 2 s 0.28244 5 2 s -0.33337
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6.1 2.00000 0.00000 1 2 s -0.31870 1 1 py 0.27791 3 2 s 0.62195 5 1 py 0.38754
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7 1 s 0.37632
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7.1 2.00000 0.00000 1 1 pz 0.47857 1 1 py -0.28445 3 1 py -0.42168 7 1 s -0.39501
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9 1 s -0.52387
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8.1 2.00000 0.00000 1 1 pz -0.34743 1 1 py -0.47374 3 1 pz 0.58383 5 1 pz -0.30650
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5 1 py 0.48054
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9.1 2.00000 0.00000 1 1 py 0.61694 3 1 py -0.37050 5 1 pz -0.45122 7 1 s -0.39414
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7 3 s 0.26706 9 1 s 0.48573 9 3 s -0.25439
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10.1 2.00000 0.00000 1 1 py 0.28781 3 1 py -0.30416 5 1 pz 0.44519 5 1 py 0.61922
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7 1 s -0.46195
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1.2 1.00000 0.00000 3 1 px 0.39295 5 1 px 0.71582
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2.2 1.00000 0.00000 1 1 px 0.77243 5 1 px -0.25650
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3.2 1.00000 0.00000 1 1 px -0.37285 3 1 px 0.86289 5 1 px -0.49619
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4.2 1.00000 0.00000 5 1 px 1.05073 5 3 px -0.66556
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5.2 1.00000 0.00000 1 2 d2- 0.28165 3 1 px -0.31845 3 3 px 0.27538 3 2 d1+ -0.30694
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5 2 d2- -0.31507
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1.3 2.00000 0.00000 5 1 s 0.99889
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2.3 2.00000 0.00000 1 1 s 0.95281 3 1 s 0.30511
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3.3 2.00000 0.00000 1 1 s -0.30487 3 1 s 0.95331
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4.3 2.00000 0.00000 1 2 s 0.25036 3 2 s 0.69003 5 2 s 0.54825 7 3 s -0.41237
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9 3 s 0.28901
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5.3 2.00000 0.00000 1 2 s -0.59263 1 1 py -0.28568 3 1 pz 0.46822 5 2 s 0.45016
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9 1 s -0.35653
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6.3 2.00000 0.00000 1 2 s -0.33506 1 5 s -0.27293 1 1 pz 0.25467 3 2 s 0.33776
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3 4 s 0.27856 3 1 py 0.45385 5 2 s -0.32804 7 1 s 0.64095
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9 1 s -0.49982
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7.3 2.00000 0.00000 1 4 s -0.27447 1 5 s -0.27369 1 1 pz 0.57305 3 5 s 0.25931
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3 1 py -0.51630 3 1 pz -0.27483 7 1 s -0.43665 9 1 s -0.54178
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9 3 s 0.42849
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8.3 2.00000 0.00000 1 5 s 0.34474 3 5 s -0.34309 3 1 pz -0.43010 5 2 s 0.42971
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5 5 s 0.55274 5 1 pz 0.77048 9 3 s -0.27366
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1.4 1.00000 0.00000 1 1 px 0.35842 3 1 px 0.68497 5 1 px 0.40031
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2.4 1.00000 0.00000 1 1 px -0.43269 5 1 px 0.87284
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3.4 1.00000 0.00000 1 1 px 0.96421 1 3 px 0.25574 3 1 px -0.73490 5 1 px 0.47373
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4.4 1.00000 0.00000 1 1 px -0.57207 1 3 px 0.30412 1 4 px 0.68258 3 2 d1+ -0.27044
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3 3 d1+ -0.29269 5 1 px 0.94048 5 3 px -0.73367 5 4 px -0.80775
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CI Coefficients of symmetry 1
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=============================
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22000 2000 0.92253325
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22200 0000 -0.13237435
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22000 ab00 0.09948154
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22000 ba00 -0.09948154
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20000 2200 -0.09458164
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02000 2200 -0.08986941
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b2a00 ab00 -0.06517172
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a2b00 ba00 -0.06517172
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20000 2ba0 -0.06372304
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20000 2ab0 0.06372304
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20000 2020 -0.06326790
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22000 0200 -0.06003706
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2ba00 2000 -0.05991935
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2ab00 2000 0.05991935
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2ba00 ba00 -0.05928032
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2ab00 ab00 -0.05928032
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2ba00 ab00 0.05631195
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2ab00 ba00 0.05631195
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ba000 2200 0.05563618
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ab000 2200 -0.05563618
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Energy: -262.82747470
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2b000 2a00 -0.56828524
|
|
2a000 2b00 0.56828524
|
|
22a00 b000 0.21323072
|
|
22b00 a000 -0.21323072
|
|
2b000 a200 -0.20142069
|
|
2a000 b200 0.20142069
|
|
20a00 2b00 -0.13075251
|
|
20b00 2a00 0.13075251
|
|
22b00 0a00 -0.09852637
|
|
22a00 0b00 0.09852637
|
|
aba00 2b00 -0.08062898
|
|
bab00 2a00 -0.08062898
|
|
b2000 2a00 -0.06940428
|
|
a2000 2b00 0.06940428
|
|
a2000 20b0 -0.06419827
|
|
b2000 20a0 0.06419827
|
|
2a200 b000 -0.06268084
|
|
2b200 a000 0.06268084
|
|
baa00 2b00 0.06154071
|
|
abb00 2a00 0.06154071
|
|
2b200 0a00 0.05904256
|
|
2a200 0b00 -0.05904256
|
|
|
|
Energy: -262.55026833
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.827474697981
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.55627485
|
|
One electron energy -767.83290882
|
|
Two electron energy 296.73514103
|
|
Virial ratio 2.00103292
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68786158
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.28983524
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -262.550268330716
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.92128706
|
|
One electron energy -767.23104600
|
|
Two electron energy 296.41048458
|
|
Virial ratio 1.99858886
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -2.33020853
|
|
Dipole moment /Debye 0.00000000 0.00000000 -5.92241138
|
|
|
|
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> -1.687861583655 au = -4.289835243786 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -2.330208525142 au = -5.922411383331 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> 0.534374182588 au = 1.358154734982 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.57734 5 1 s 0.99931
|
|
2.1 2.00000 -11.28017 1 1 s 0.98330
|
|
3.1 2.00000 -11.27695 3 1 s 0.98277
|
|
4.1 2.00000 -1.33030 3 2 s 0.38155 5 2 s 0.77129
|
|
5.1 2.00000 -1.11800 1 2 s 0.79774 3 2 s 0.28244 5 2 s -0.33337
|
|
6.1 2.00000 -0.88407 1 2 s -0.31870 1 1 py 0.27791 3 2 s 0.62195 5 1 py 0.38754
|
|
7 1 s 0.37632
|
|
7.1 2.00000 -0.73461 1 1 pz 0.47857 1 1 py -0.28445 3 1 py -0.42168 7 1 s -0.39501
|
|
9 1 s -0.52387
|
|
8.1 2.00000 -0.69593 1 1 pz -0.34743 1 1 py -0.47374 3 1 pz 0.58383 5 1 pz -0.30650
|
|
5 1 py 0.48054
|
|
9.1 2.00000 -0.59005 1 1 py 0.61694 3 1 py -0.37050 5 1 pz -0.45122 7 1 s -0.39414
|
|
7 3 s 0.26706 9 1 s 0.48573 9 3 s -0.25439
|
|
10.1 2.00000 -0.46735 1 1 py 0.28781 3 1 py -0.30416 5 1 pz 0.44519 5 1 py 0.61922
|
|
7 1 s -0.46195
|
|
1.2 1.88207 -0.54544 1 1 px 0.29221 3 1 px 0.43125 5 1 px 0.60613
|
|
2.2 1.53889 -0.35017 1 1 px 0.70808 5 1 px -0.46076
|
|
3.2 0.16991 0.11461 1 1 px -0.38171 3 1 px 0.87531 5 1 px -0.39634
|
|
4.2 0.00954 0.68198 5 1 px 1.08430 5 3 px -0.66075
|
|
5.2 0.00308 0.90735 1 2 d2- 0.27754 3 1 px -0.31507 3 3 px 0.27763 3 2 d1+ -0.29949
|
|
5 2 d2- -0.31819
|
|
1.3 2.00000 -15.57659 5 1 s 0.99889
|
|
2.3 2.00000 -11.27897 1 1 s 0.95281 3 1 s 0.30509
|
|
3.3 2.00000 -11.27689 1 1 s -0.30485 3 1 s 0.95331
|
|
4.3 2.00000 -1.10692 1 2 s 0.25036 3 2 s 0.69003 5 2 s 0.54825 7 3 s -0.41237
|
|
9 3 s 0.28901
|
|
5.3 2.00000 -0.90349 1 2 s -0.59263 1 1 py -0.28568 3 1 pz 0.46822 5 2 s 0.45016
|
|
9 1 s -0.35653
|
|
6.3 2.00000 -0.66746 1 2 s -0.33506 1 5 s -0.27293 1 1 pz 0.25467 3 2 s 0.33776
|
|
3 4 s 0.27856 3 1 py 0.45385 5 2 s -0.32804 7 1 s 0.64095
|
|
9 1 s -0.49982
|
|
7.3 2.00000 -0.60503 1 4 s -0.27447 1 5 s -0.27369 1 1 pz 0.57305 3 5 s 0.25931
|
|
3 1 py -0.51630 3 1 pz -0.27483 7 1 s -0.43665 9 1 s -0.54178
|
|
9 3 s 0.42849
|
|
8.3 2.00000 -0.39083 1 5 s 0.34474 3 5 s -0.34309 3 1 pz -0.43010 5 2 s 0.42971
|
|
5 5 s 0.55274 5 1 pz 0.77048 9 3 s -0.27366
|
|
1.4 1.79432 -0.35960 1 1 px 0.33440 3 1 px 0.68594 5 1 px 0.42264
|
|
2.4 0.52292 0.02311 1 1 px -0.57380 5 1 px 0.66467
|
|
3.4 0.06816 0.35401 1 1 px 0.90051 3 1 px -0.74799 5 1 px 0.57113
|
|
4.4 0.01111 0.69602 1 1 px -0.56626 1 3 px 0.31045 1 4 px 0.66239 3 2 d1+ -0.26390
|
|
3 3 d1+ -0.28141 5 1 px 1.04136 5 3 px -0.71277 5 4 px -0.78157
|
|
|
|
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
|
|
=============================
|
|
|
|
22000 2000 0.93178192
|
|
20000 2200 -0.13608880
|
|
22200 0000 -0.13224707
|
|
2ba00 ab00 0.07911363
|
|
2ab00 ba00 0.07911363
|
|
2ab00 ab00 -0.07356831
|
|
2ba00 ba00 -0.07356831
|
|
22000 0200 -0.05955242
|
|
22000 ab00 0.05941835
|
|
22000 ba00 -0.05941835
|
|
b2a00 a0b0 -0.05658835
|
|
a2b00 b0a0 -0.05658835
|
|
ba000 2ab0 0.05443425
|
|
ab000 2ba0 0.05443425
|
|
|
|
Energy: -262.82747470
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2b000 2a00 -0.49183423
|
|
2a000 2b00 0.49183423
|
|
a2000 2b00 0.23365010
|
|
b2000 2a00 -0.23365010
|
|
22a00 b000 0.22029924
|
|
22b00 a000 -0.22029924
|
|
2a000 b200 0.21621691
|
|
2b000 a200 -0.21621691
|
|
20b00 2a00 0.16489770
|
|
20a00 2b00 -0.16489770
|
|
2b000 20a0 -0.15206326
|
|
2a000 20b0 0.15206326
|
|
22b00 0a00 -0.09043832
|
|
22a00 0b00 0.09043832
|
|
02b00 2a00 -0.06731028
|
|
02a00 2b00 0.06731028
|
|
2a200 b000 -0.05820651
|
|
2b200 a000 0.05820651
|
|
2b000 a020 0.05350428
|
|
2a000 b020 -0.05350428
|
|
2b200 0a00 0.05256360
|
|
2a200 0b00 -0.05256360
|
|
|
|
Energy: -262.55026833
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2980.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 63.32 13.24 49.97 0.00
|
|
REAL TIME * 72.96 SEC
|
|
DISK USED * 9.71 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: 790 conf 1280 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 72618 conf 631986 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 5 0 4 )
|
|
Number of external orbitals: 341 ( 112 57 114 58 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.95 sec, npass= 1 Memory used: 8.40 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.82747470
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457468
|
|
Number of singly external configurations: 72561382
|
|
Number of doubly external configurations: 6427442
|
|
Total number of contracted configurations: 79446292
|
|
Total number of uncontracted configurations:10042828296
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.25D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50775420
|
|
Zeroth-order valence energy: -21.38598280
|
|
Zeroth-order total energy: -134.62344392
|
|
First-order energy: -128.20403078
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.08 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4768231 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 1.07647957 -0.02294387 -262.85041857 -0.02294387 -0.86480070 0.76D-01 0.16D+00 182.09
|
|
2 1 1 1.23522054 -0.93646735 -263.76394205 -0.91352348 0.00289771 0.26D-03 0.38D-03 398.09
|
|
3 1 1 1.23400251 -0.93792855 -263.76540325 -0.00146119 -0.00129475 0.10D-04 0.29D-05 606.80
|
|
4 1 1 1.23421303 -0.93802601 -263.76550071 -0.00009746 0.00005637 0.11D-06 0.27D-06 817.38
|
|
5 1 1 1.23421623 -0.93802798 -263.76550268 -0.00000197 -0.00002697 0.12D-07 0.37D-08 1028.94
|
|
6 1 1 1.23421984 -0.93802911 -263.76550381 -0.00000113 0.00000128 0.22D-09 0.43D-09 1237.55
|
|
7 1 1 1.23422018 -0.93802920 -263.76550390 -0.00000009 -0.00000081 0.25D-10 0.10D-10 1450.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23422018 -0.86776315 -263.69523785
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00988347 0.00401600
|
|
Space S -0.19928477 0.07451379
|
|
Space P -0.65859491 0.15569038
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.0%
|
|
S 8.8% 5.4%
|
|
P 0.0% 72.9% 0.1%
|
|
|
|
Initialization: 1.8%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 1450.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00401600 gnorms= 0.07451379 gnormp= 0.15569038 gnorm= 1.23422018
|
|
ecorri= -0.00988347 ecorrs= -0.19928477 ecorrp= -0.65859491 ecorr= -0.93802920
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000222222000 0.9317819
|
|
22222222/\0022222/\00 -0.1526818
|
|
222222220000222222200 -0.1360884
|
|
222222222200222220000 -0.1322476
|
|
2222222/\000222222/\0 -0.0905672
|
|
22222222200022222/\00 0.0840300
|
|
2222222/2\0022222/0\0 0.0723061
|
|
2222222/2/0022222\0\0 0.0707903
|
|
222222222000222220200 -0.0595524
|
|
|
|
|
|
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 0.00401600 -0.00988347 0.91666170
|
|
Singles 0.07451379 -0.19928478 -0.43084323
|
|
Pairs 0.15569038 -0.65859493 -1.42384766
|
|
Total 1.23422018 -0.86776318 -0.93802920
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.82747470
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.10942436
|
|
One electron energy -767.30326457
|
|
Two electron energy 295.26746758
|
|
Virial quotient -1.00249356
|
|
Correlation energy -0.93802920
|
|
!RSPT2 STATE 1.1 Energy -263.765503901290
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.72467961
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.38341120
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.603306221636
|
|
|
|
Correlation energy -0.95754703
|
|
!RSPT3 STATE 1.1 Energy -263.785021723711
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2980.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 9309.43 9246.11 13.24 49.97 0.00
|
|
REAL TIME * 9342.66 SEC
|
|
DISK USED * 9.71 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 764 conf 1240 CSFs
|
|
N elec internal: 254700 conf 984924 CSFs
|
|
N-1 el internal: 196590 conf 1186350 CSFs
|
|
N-2 el internal: 70590 conf 631866 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 5 0 4 )
|
|
Number of external orbitals: 341 ( 112 57 114 58 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.55026833
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1186350
|
|
|
|
Number of internal configurations: 455878
|
|
Number of singly external configurations: 72159190
|
|
Number of doubly external configurations: 6427442
|
|
Total number of contracted configurations: 79042510
|
|
Total number of uncontracted configurations:10040241184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.25D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50775420
|
|
Zeroth-order valence energy: -20.96177954
|
|
Zeroth-order total energy: -134.19924066
|
|
First-order energy: -128.35102767
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.85 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4742197 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 1.09227601 -0.02768280 -262.57795113 -0.02768280 -0.88438144 0.92D-01 0.16D+00 188.64
|
|
2 1 1 1.25416716 -0.96224652 -263.51251485 -0.93456372 0.00245176 0.29D-03 0.59D-03 412.92
|
|
3 1 1 1.25391680 -0.96452207 -263.51479040 -0.00227554 -0.00175772 0.24D-04 0.60D-05 637.11
|
|
4 1 1 1.25416688 -0.96466099 -263.51492932 -0.00013893 0.00008433 0.31D-06 0.10D-05 853.90
|
|
5 1 1 1.25418942 -0.96467053 -263.51493887 -0.00000954 -0.00005242 0.77D-07 0.16D-07 1071.03
|
|
6 1 1 1.25419644 -0.96467281 -263.51494114 -0.00000228 0.00000293 0.13D-08 0.51D-08 1301.98
|
|
7 1 1 1.25419841 -0.96467340 -263.51494174 -0.00000059 -0.00000236 0.54D-09 0.92D-10 1530.32
|
|
8 1 1 1.25419875 -0.96467351 -263.51494184 -0.00000011 0.00000012 0.10D-10 0.49D-10 1745.94
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.25419875 -0.88841389 -263.43868222
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01025550 0.00450257
|
|
Space S -0.21371411 0.09078511
|
|
Space P -0.66444428 0.15891108
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.1%
|
|
S 8.6% 5.3%
|
|
P 0.0% 74.9% 0.1%
|
|
|
|
Initialization: 1.1%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 1745.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00450257 gnorms= 0.09078511 gnormp= 0.15891108 gnorm= 1.25419875
|
|
ecorri= -0.01025550 ecorrs= -0.21371411 ecorrp= -0.66444428 ecorr= -0.96467351
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/000222222\00 0.6955609
|
|
2222222/2000222222\00 0.3304296
|
|
222222222/0022222\000 0.3115507
|
|
22222222/00022222\200 0.3057755
|
|
222222220/00222222\00 -0.2331994
|
|
22222222/0002222220\0 0.2150487
|
|
222222222/00222220\00 0.1278992
|
|
222222202/00222222\00 0.0951904
|
|
22222222/20022222\000 -0.0823166
|
|
22222222/00022222\020 -0.0756660
|
|
22222222/200222220\00 -0.0743371
|
|
2222222/200022222\200 0.0638277
|
|
2222222/200022222\/\0 0.0558795
|
|
22222222/00022222\/0\ 0.0539097
|
|
2222222/200022222/\\0 -0.0531408
|
|
2222222/0200222222\00 -0.0515658
|
|
2222222//\002222220\0 -0.0504759
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00450257 -0.01025550 0.94240169
|
|
Singles 0.09078511 -0.21371407 -0.46411774
|
|
Pairs 0.15891108 -0.66444413 -1.44295746
|
|
Total 1.25419875 -0.88841371 -0.96467351
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.55026833
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.48884089
|
|
One electron energy -766.84372590
|
|
Two electron energy 295.05849098
|
|
Virial quotient -1.00009906
|
|
Correlation energy -0.96467351
|
|
!RSPT2 STATE 1.3 Energy -263.514941842089
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -2.25776930
|
|
Dipole moment /Debye 0.00000000 0.00000000 -5.73830131
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.324806283208
|
|
|
|
Correlation energy -0.97142455
|
|
!RSPT3 STATE 1.3 Energy -263.521692876840
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2980.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 18989.21 9679.78 9246.11 13.24 49.97 0.00
|
|
REAL TIME * 19050.11 SEC
|
|
DISK USED * 9.71 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: 790 conf 1280 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 72618 conf 631986 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 5 0 4 )
|
|
Number of external orbitals: 341 ( 112 57 114 58 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.82747470
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457468
|
|
Number of singly external configurations: 72561382
|
|
Number of doubly external configurations: 6427442
|
|
Total number of contracted configurations: 79446292
|
|
Total number of uncontracted configurations:10042828296
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.25D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50775420
|
|
Zeroth-order valence energy: -14.01155660
|
|
Zeroth-order total energy: -127.24901772
|
|
First-order energy: -135.57845697
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 32.56 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4768231 words, CPU-time: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.07220779 -0.02166234 -262.84913703 -0.02166234 -0.85937813 0.72D-01 0.16D+00 212.25
|
|
2 1 1 1.23033720 -0.92972220 -263.75719690 -0.90805986 0.00274427 0.22D-03 0.36D-03 495.37
|
|
3 1 1 1.22913641 -0.93111054 -263.75858523 -0.00138834 -0.00123824 0.93D-05 0.27D-05 798.13
|
|
4 1 1 1.22933553 -0.93120242 -263.75867712 -0.00009188 0.00005336 0.10D-06 0.24D-06 1082.48
|
|
5 1 1 1.22933773 -0.93120400 -263.75867869 -0.00000158 -0.00002515 0.10D-07 0.33D-08 1347.56
|
|
6 1 1 1.22934111 -0.93120505 -263.75867975 -0.00000106 0.00000119 0.18D-09 0.35D-09 1586.81
|
|
7 1 1 1.22934138 -0.93120512 -263.75867982 -0.00000007 -0.00000073 0.18D-10 0.77D-11 1840.08
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22934138 -0.86240271 -263.68987741
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00968807 0.00381395
|
|
Space S -0.19515934 0.07053458
|
|
Space P -0.65755529 0.15499284
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.8%
|
|
S 7.6% 4.6%
|
|
P 0.0% 75.9% 0.1%
|
|
|
|
Initialization: 1.9%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 1840.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00381395 gnorms= 0.07053458 gnormp= 0.15499284 gnorm= 1.22934138
|
|
ecorri= -0.00968807 ecorrs= -0.19515934 ecorrp= -0.65755529 ecorr= -0.93120512
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000222222000 0.9317819
|
|
22222222/\0022222/\00 -0.1526818
|
|
222222220000222222200 -0.1360884
|
|
222222222200222220000 -0.1322476
|
|
2222222/\000222222/\0 -0.0905672
|
|
22222222200022222/\00 0.0840300
|
|
2222222/2\0022222/0\0 0.0723061
|
|
2222222/2/0022222\0\0 0.0707903
|
|
222222222000222220200 -0.0595524
|
|
|
|
|
|
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 0.00381395 -0.00968807 0.91028318
|
|
Singles 0.07053458 -0.19515935 -0.42145829
|
|
Pairs 0.15499284 -0.65755531 -1.42003001
|
|
Total 1.22934138 -0.86240273 -0.93120512
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.82747470
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.10683063
|
|
One electron energy -767.32151189
|
|
Two electron energy 295.29253898
|
|
Virial quotient -1.00247751
|
|
Correlation energy -0.93120512
|
|
!RSPT2 STATE 1.1 Energy -263.758679821490
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.71783126
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.36600556
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.606562233230
|
|
|
|
Correlation energy -0.95776464
|
|
!RSPT3 STATE 1.1 Energy -263.785239338435
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2980.16 500 700 610 900 950 970 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 20.41 500 610 700 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 * 29209.73 10220.52 9679.78 9246.11 13.24 49.97 0.00
|
|
REAL TIME * 29310.05 SEC
|
|
DISK USED * 9.71 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 764 conf 1240 CSFs
|
|
N elec internal: 254700 conf 984924 CSFs
|
|
N-1 el internal: 196590 conf 1186350 CSFs
|
|
N-2 el internal: 70590 conf 631866 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 5 0 4 )
|
|
Number of external orbitals: 341 ( 112 57 114 58 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.55026833
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1186350
|
|
|
|
Number of internal configurations: 455878
|
|
Number of singly external configurations: 72159190
|
|
Number of doubly external configurations: 6427442
|
|
Total number of contracted configurations: 79042510
|
|
Total number of uncontracted configurations:10040241184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.25D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50775420
|
|
Zeroth-order valence energy: -13.89793626
|
|
Zeroth-order total energy: -127.13539738
|
|
First-order energy: -135.41487095
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 19.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4742197 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 1.07695369 -0.02308611 -262.57335444 -0.02308611 -0.86703653 0.77D-01 0.16D+00 208.66
|
|
2 1 1 1.23581815 -0.93939065 -263.48965898 -0.91630454 0.00237851 0.23D-03 0.49D-03 461.30
|
|
3 1 1 1.23540813 -0.94136323 -263.49163156 -0.00197258 -0.00154311 0.16D-04 0.46D-05 695.13
|
|
4 1 1 1.23563056 -0.94148049 -263.49174882 -0.00011726 0.00007358 0.19D-06 0.58D-06 936.10
|
|
5 1 1 1.23563949 -0.94148499 -263.49175332 -0.00000450 -0.00004061 0.32D-07 0.79D-08 1175.33
|
|
6 1 1 1.23564484 -0.94148669 -263.49175502 -0.00000170 0.00000228 0.46D-09 0.15D-08 1417.25
|
|
7 1 1 1.23564556 -0.94148690 -263.49175523 -0.00000021 -0.00000150 0.11D-09 0.24D-10 1665.19
|
|
8 1 1 1.23564576 -0.94148696 -263.49175529 -0.00000007 0.00000008 0.18D-11 0.63D-11 1911.98
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.23564576 -0.87079323 -263.42106156
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00967820 0.00386042
|
|
Space S -0.20062214 0.07558204
|
|
Space P -0.66049290 0.15620330
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.1%
|
|
S 8.2% 5.1%
|
|
P 0.0% 75.4% 0.1%
|
|
|
|
Initialization: 1.2%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 1912.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00386042 gnorms= 0.07558204 gnormp= 0.15620330 gnorm= 1.23564576
|
|
ecorri= -0.00967820 ecorrs= -0.20062214 ecorrp= -0.66049290 ecorr= -0.94148696
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/000222222\00 0.6955609
|
|
2222222/2000222222\00 0.3304296
|
|
222222222/0022222\000 0.3115507
|
|
22222222/00022222\200 0.3057755
|
|
222222220/00222222\00 -0.2331994
|
|
22222222/0002222220\0 0.2150487
|
|
222222222/00222220\00 0.1278992
|
|
222222202/00222222\00 0.0951904
|
|
22222222/20022222\000 -0.0823166
|
|
22222222/00022222\020 -0.0756660
|
|
22222222/200222220\00 -0.0743371
|
|
2222222/200022222\200 0.0638277
|
|
2222222/200022222\/\0 0.0558795
|
|
22222222/00022222\/0\ 0.0539097
|
|
2222222/200022222/\\0 -0.0531408
|
|
2222222/0200222222\00 -0.0515658
|
|
2222222//\002222220\0 -0.0504759
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00386042 -0.00967820 0.92055906
|
|
Singles 0.07558204 -0.20062212 -0.43381853
|
|
Pairs 0.15620330 -0.66049283 -1.42822749
|
|
Total 1.23564576 -0.87079314 -0.94148696
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.55026833
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.47832184
|
|
One electron energy -766.84825170
|
|
Two electron energy 295.08620332
|
|
Virial quotient -1.00005099
|
|
Correlation energy -0.94148696
|
|
!RSPT2 STATE 1.3 Energy -263.491755292878
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -2.27341473
|
|
Dipole moment /Debye 0.00000000 0.00000000 -5.77806540
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.334214719190
|
|
|
|
Correlation energy -0.96868002
|
|
!RSPT3 STATE 1.3 Energy -263.518948352219
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2980.16 500 700 610 900 950 970 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 20.41 500 610 700 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 * 39307.34 10097.61 10220.52 9679.78 9246.11 13.24 49.97 0.00
|
|
REAL TIME * 39442.80 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.518948352219
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.51894835 -263.78523934 -263.52169288 -263.78502172 -262.55026833
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|