1789 lines
75 KiB
Plaintext
1789 lines
75 KiB
Plaintext
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Working directory : /state/partition2/1196261/molpro.an0bLI4QO0/
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Global scratch directory : /state/partition2/1196261/molpro.an0bLI4QO0/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196261/molpro.an0bLI4QO0/
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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(10,8)/aug-cc-pVTZ 1Ag,1B1,2B1 calculation
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memory,2000,m
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file,2,pyrid_sa3cas8_avtz_b1.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,10,3,8,3
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closed,9,0,7,0
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wf,42,1,0
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wf,42,2,0
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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,42,2,0}
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{RS3,shift=0.3
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wf,42,2,0
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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,42,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B1,2B1 calculation
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64 bit serial version DATE: 24-Jan-22 TIME: 21:30:15
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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_sa3cas8_avtz_b1.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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -1.70976750 -0.58148240 -0.68880014
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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(1:3) = -262.81547482 -262.65352094 -262.55249730
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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(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 11.60067395 11.60067395 11.60067395
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -3.82343742 -3.82343742 -3.82343742
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_TRDMX(1:3) = -0.34463158 0.18381532 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 0.13385145
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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 0.02
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REAL TIME * 0.19 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: 11.14 SEC, REAL TIME: 14.95 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.54 SEC, REAL TIME: 8.58 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 * 50.65 50.53 0.02
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REAL TIME * 59.41 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: 16 ( 9 0 7 0 )
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Number of active orbitals: 8 ( 1 3 1 3 )
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Number of external orbitals: 344 ( 112 59 114 59 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 320 (788 determinants, 3136 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2
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Number of states: 2
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Number of CSFs: 280 (780 determinants, 3136 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2402 ( 16 closed/active, 1806 closed/virtual, 0 active/active, 580 active/virtual )
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Total number of variables: 4750
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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 11 45 0 -262.67383102 -262.67383102 -0.00000000 0.00002584 0.00000001 0.00000002 0.57E-08 6.90
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.81E-08)
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Final energy: -262.67383102
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 5 1 s 0.99935
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2.1 2.00000 0.00000 3 1 s 1.00015
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3.1 2.00000 0.00000 1 1 s 1.00049
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4.1 2.00000 0.00000 3 2 s 0.34716 5 2 s 0.80597
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5.1 2.00000 0.00000 1 2 s 0.77921 3 2 s 0.34930 5 2 s -0.29217
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6.1 2.00000 0.00000 1 2 s -0.36211 3 2 s 0.58123 5 1 pz -0.26879 5 1 py 0.44543
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7 1 s 0.35249
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7.1 2.00000 0.00000 1 1 pz 0.39211 1 1 py -0.34298 3 1 py -0.47507 7 1 s -0.48484
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9 1 s -0.47849
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8.1 2.00000 0.00000 1 1 pz -0.48667 1 1 py -0.35267 3 1 pz 0.56687 5 1 pz -0.26379
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5 1 py 0.43340 9 1 s 0.25229
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9.1 2.00000 0.00000 1 1 py 0.72616 3 1 py -0.41884 7 1 s -0.50014 7 3 s 0.28608
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9 1 s 0.47847
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10.1 1.00000 0.00000 5 2 s 0.25634 5 1 pz 0.61657 5 1 py 0.60958
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1.2 1.00000 0.00000 1 1 px 0.48383 3 1 px 0.44585 5 1 px 0.47043
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2.2 1.00000 0.00000 1 1 px 0.55897 5 1 px -0.66745
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3.2 1.00000 0.00000 1 1 px -0.44978 3 1 px 0.84436 5 1 px -0.38780
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1.3 2.00000 0.00000 5 1 s 0.99895
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2.3 2.00000 0.00000 3 1 s 1.00071
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3.3 2.00000 0.00000 1 1 s 1.00020
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4.3 2.00000 0.00000 3 2 s 0.66045 5 2 s 0.59562 7 3 s -0.41034 9 3 s 0.31616
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5.3 2.00000 0.00000 1 2 s -0.59220 1 1 py -0.28606 3 2 s -0.26115 3 1 pz 0.46743
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5 2 s 0.41088 9 1 s -0.34098
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6.3 2.00000 0.00000 1 2 s -0.34507 3 2 s 0.30211 3 4 s 0.32375 3 1 py 0.51480
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5 2 s -0.28584 7 1 s 0.68976 9 1 s -0.44068
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7.3 2.00000 0.00000 1 4 s -0.30885 1 5 s -0.25729 1 1 pz 0.61266 3 1 py -0.43626
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3 1 pz -0.33677 7 1 s -0.34989 9 1 s -0.62437 9 3 s 0.37122
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8.3 1.00000 0.00000 1 5 s 0.36750 3 5 s -0.36037 3 1 pz -0.36554 5 2 s 0.46449
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5 5 s 0.50775 5 1 pz 0.80873 9 3 s -0.34746
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1.4 1.00000 0.00000 1 1 px 0.27474 3 1 px 0.67148 5 1 px 0.50498
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2.4 1.00000 0.00000 1 1 px -0.60428 5 1 px 0.80381
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3.4 1.00000 0.00000 1 1 px 0.87917 1 3 px 0.26425 3 1 px -0.74364 5 1 px 0.60048
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CI Coefficients of symmetry 1
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=============================
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2 220 2 200 0.91473581
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2 200 2 220 -0.15852770
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2 222 2 000 -0.14082030
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2 220 2 ab0 -0.10492744
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2 220 2 ba0 0.10492744
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2 2ba 2 200 0.09578681
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2 2ab 2 200 -0.09578681
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2 2ba 2 ab0 0.09258208
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2 2ab 2 ba0 0.09258208
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2 2ab 2 ab0 -0.06923241
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2 2ba 2 ba0 -0.06923241
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2 ab0 2 2ba 0.06452730
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2 ba0 2 2ab 0.06452730
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2 b2a 2 a0b -0.05982732
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2 a2b 2 b0a -0.05982732
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Energy: -262.81547482
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CI Coefficients of symmetry 2
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=============================
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2 220 a 2b0 0.63444911 0.07233240
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2 220 b 2a0 -0.63444911 -0.07233240
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b 22a 2 200 0.09025831 -0.59467067
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a 22b 2 200 -0.09025831 0.59467067
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|
a 2b0 2 220 0.16042817 0.03417921
|
|
b 2a0 2 220 -0.16042817 -0.03417921
|
|
2 2ba b 2a0 0.01817430 0.13224831
|
|
2 2ab a 2b0 0.01817430 0.13224831
|
|
2 220 a b20 0.00964317 0.11112546
|
|
2 220 b a20 -0.00964317 -0.11112546
|
|
b 22a 2 ab0 0.03923357 -0.11092761
|
|
a 22b 2 ba0 0.03923357 -0.11092761
|
|
b 22b 2 aa0 -0.02016648 0.09425355
|
|
a 22a 2 bb0 -0.02016648 0.09425355
|
|
2 2aa b 2b0 0.03971996 -0.08905866
|
|
2 2bb a 2a0 0.03971996 -0.08905866
|
|
2 220 b 20a 0.03965603 0.07984880
|
|
2 220 a 20b -0.03965603 -0.07984880
|
|
b 22a 2 020 -0.00632050 0.07895734
|
|
a 22b 2 020 0.00632050 -0.07895734
|
|
2 222 b 0a0 0.07468019 0.00834559
|
|
2 222 a 0b0 -0.07468019 -0.00834559
|
|
b a22 2 200 0.00128863 -0.06858144
|
|
a b22 2 200 -0.00128863 0.06858144
|
|
a b20 2 220 -0.03135384 -0.06402868
|
|
b a20 2 220 0.03135384 0.06402868
|
|
b 22b 2 a0a -0.00973917 0.06348655
|
|
a 22a 2 b0b -0.00973917 0.06348655
|
|
2 2ba a 20b 0.06064697 0.01018259
|
|
2 2ab b 20a 0.06064697 0.01018259
|
|
2 220 a bab 0.05889657 0.04542711
|
|
2 220 b aba 0.05889657 0.04542711
|
|
2 b2b a 2a0 0.04309508 0.05826491
|
|
2 a2a b 2b0 0.04309508 0.05826491
|
|
2 2ba a 2b0 -0.05789426 -0.04318965
|
|
2 2ab b 2a0 -0.05789426 -0.04318965
|
|
b 2a0 2 2ba -0.00195802 0.05694622
|
|
a 2b0 2 2ab -0.00195802 0.05694622
|
|
2 222 a b00 -0.05572013 0.01169002
|
|
2 222 b a00 0.05572013 -0.01169002
|
|
b 20a 2 220 -0.00870812 0.05189814
|
|
a 20b 2 220 0.00870812 -0.05189814
|
|
2 2ab b a20 -0.05170346 0.01236530
|
|
2 2ba a b20 -0.05170346 0.01236530
|
|
|
|
Energy: -262.65352094 -262.55249730
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.815474819832
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.57737673
|
|
One electron energy -767.62029822
|
|
Two electron energy 296.53453032
|
|
Virial ratio 2.00090677
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.70976752
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.34551092
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -262.653520936575
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.47951489
|
|
One electron energy -767.63210733
|
|
Two electron energy 296.70829331
|
|
Virial ratio 2.00066293
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.58148243
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.47788412
|
|
|
|
Results for state 2.2
|
|
=====================
|
|
!MCSCF STATE 2.2 Energy -262.552497298514
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.75230737
|
|
One electron energy -767.33978484
|
|
Two electron energy 296.51699446
|
|
Virial ratio 1.99923955
|
|
|
|
!MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.68880016
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.75064072
|
|
|
|
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> -1.709767515380 au = -4.345510921739 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.581482432908 au = -1.477884121829 Debye
|
|
!MCSCF expec <2.2|DMZ|2.2> -0.688800164756 au = -1.750640722740 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.2> -0.344631580615 au = -0.875908732660 Debye
|
|
!MCSCF trans <1.1|DMX|2.2> 0.183815317761 au = 0.467181335316 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.62682 5 1 s 0.99935
|
|
2.1 2.00000 -11.26629 3 1 s 1.00015
|
|
3.1 2.00000 -11.24174 1 1 s 1.00049
|
|
4.1 2.00000 -1.35225 3 2 s 0.34716 5 2 s 0.80597
|
|
5.1 2.00000 -1.09697 1 2 s 0.77921 3 2 s 0.34930 5 2 s -0.29217
|
|
6.1 2.00000 -0.88431 1 2 s -0.36211 3 2 s 0.58123 5 1 pz -0.26879 5 1 py 0.44543
|
|
7 1 s 0.35249
|
|
7.1 2.00000 -0.70913 1 1 pz 0.39211 1 1 py -0.34298 3 1 py -0.47507 7 1 s -0.48484
|
|
9 1 s -0.47849
|
|
8.1 2.00000 -0.68932 1 1 pz -0.48667 1 1 py -0.35267 3 1 pz 0.56687 5 1 pz -0.26379
|
|
5 1 py 0.43340 9 1 s 0.25229
|
|
9.1 2.00000 -0.55661 1 1 py 0.72616 3 1 py -0.41884 7 1 s -0.50014 7 3 s 0.28608
|
|
9 1 s 0.47847
|
|
10.1 1.68512 -0.45122 5 2 s 0.25634 5 1 pz 0.61657 5 1 py 0.60958
|
|
1.2 1.93908 -0.58271 1 1 px 0.26163 3 1 px 0.40203 5 1 px 0.67365
|
|
2.2 1.88569 -0.39528 1 1 px 0.69280 5 1 px -0.46247
|
|
3.2 0.39725 0.07627 1 1 px -0.44769 3 1 px 0.84593 5 1 px -0.38666
|
|
1.3 2.00000 -15.62607 5 1 s 0.99895
|
|
2.3 2.00000 -11.26631 3 1 s 1.00071
|
|
3.3 2.00000 -11.24044 1 1 s 1.00020
|
|
4.3 2.00000 -1.11566 3 2 s 0.66045 5 2 s 0.59562 7 3 s -0.41034 9 3 s 0.31616
|
|
5.3 2.00000 -0.88757 1 2 s -0.59220 1 1 py -0.28606 3 2 s -0.26115 3 1 pz 0.46743
|
|
5 2 s 0.41088 9 1 s -0.34098
|
|
6.3 2.00000 -0.65435 1 2 s -0.34507 3 2 s 0.30211 3 4 s 0.32375 3 1 py 0.51480
|
|
5 2 s -0.28584 7 1 s 0.68976 9 1 s -0.44068
|
|
7.3 2.00000 -0.58004 1 4 s -0.30885 1 5 s -0.25729 1 1 pz 0.61266 3 1 py -0.43626
|
|
3 1 pz -0.33677 7 1 s -0.34989 9 1 s -0.62437 9 3 s 0.37122
|
|
8.3 1.64516 -0.35576 1 5 s 0.36750 3 5 s -0.36037 3 1 pz -0.36554 5 2 s 0.46449
|
|
5 5 s 0.50775 5 1 pz 0.80873 9 3 s -0.34746
|
|
1.4 1.88067 -0.38360 1 1 px 0.26690 3 1 px 0.66811 5 1 px 0.51550
|
|
2.4 0.49574 0.02189 1 1 px -0.65597 5 1 px 0.76236
|
|
3.4 0.07128 0.34591 1 1 px 0.84382 1 3 px 0.26031 3 1 px -0.75688 5 1 px 0.64401
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2 220 2 200 0.91182866
|
|
2 222 2 000 -0.14082029
|
|
2 200 2 220 -0.13620814
|
|
2 220 2 ab0 -0.11619765
|
|
2 220 2 ba0 0.11619765
|
|
2 2ba 2 200 0.08354261
|
|
2 2ab 2 200 -0.08354261
|
|
2 2ab 2 ba0 0.08072607
|
|
2 2ba 2 ab0 0.08072607
|
|
2 020 2 220 -0.06710315
|
|
2 2ab 2 ab0 -0.06483515
|
|
2 2ba 2 ba0 -0.06483515
|
|
2 a2b 2 b0a -0.05463217
|
|
2 b2a 2 a0b -0.05463217
|
|
2 b2a 2 200 -0.05434874
|
|
2 a2b 2 200 0.05434874
|
|
|
|
Energy: -262.81547482
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2 220 a 2b0 0.63533416 0.07518724
|
|
2 220 b 2a0 -0.63533416 -0.07518724
|
|
b 22a 2 200 0.09101813 -0.59644052
|
|
a 22b 2 200 -0.09101813 0.59644052
|
|
a 2b0 2 220 0.13843139 0.00397151
|
|
b 2a0 2 220 -0.13843139 -0.00397151
|
|
2 2ba b 2a0 0.01990430 0.11066159
|
|
2 2ab a 2b0 0.01990430 0.11066159
|
|
2 220 a b20 0.01311940 0.10773054
|
|
2 220 b a20 -0.01311940 -0.10773054
|
|
b 22a 2 ab0 0.03736683 -0.10005570
|
|
a 22b 2 ba0 0.03736683 -0.10005570
|
|
b 22b 2 aa0 -0.01960185 0.09062401
|
|
a 22a 2 bb0 -0.01960185 0.09062401
|
|
2 b2b a 2a0 0.02694882 0.08432817
|
|
2 a2a b 2b0 0.02694882 0.08432817
|
|
a b20 2 220 -0.08148680 -0.07244104
|
|
b a20 2 220 0.08148680 0.07244104
|
|
2 a2b a 2b0 -0.00371204 -0.07839182
|
|
2 b2a b 2a0 -0.00371204 -0.07839182
|
|
b 22a 2 020 -0.00655287 0.07660907
|
|
a 22b 2 020 0.00655287 -0.07660907
|
|
2 220 b 20a 0.00513363 0.07656181
|
|
2 220 a 20b -0.00513363 -0.07656181
|
|
2 2ab b 2a0 -0.07369404 -0.04905477
|
|
2 2ba a 2b0 -0.07369404 -0.04905477
|
|
2 222 a 0b0 -0.07354299 -0.00873457
|
|
2 222 b 0a0 0.07354299 0.00873457
|
|
b a22 2 200 -0.00384060 -0.07184039
|
|
a b22 2 200 0.00384060 0.07184039
|
|
b 22b 2 a0a -0.01087404 0.06879899
|
|
a 22a 2 b0b -0.01087404 0.06879899
|
|
b 2a0 2 2ba -0.00213964 0.06596842
|
|
a 2b0 2 2ab -0.00213964 0.06596842
|
|
2 2ba a 20b 0.06505166 0.00813808
|
|
2 2ab b 20a 0.06505166 0.00813808
|
|
b 20a 2 220 -0.00518910 0.06474222
|
|
a 20b 2 220 0.00518910 -0.06474222
|
|
2 2aa b 2b0 0.05378974 -0.06160682
|
|
2 2bb a 2a0 0.05378974 -0.06160682
|
|
2 220 a bab 0.05884550 0.05061953
|
|
2 220 b aba 0.05884550 0.05061953
|
|
2 222 a b00 -0.05669197 0.01158037
|
|
2 222 b a00 0.05669197 -0.01158037
|
|
2 2ba a b20 -0.05205072 0.00605674
|
|
2 2ab b a20 -0.05205072 0.00605674
|
|
|
|
Energy: -262.65352094 -262.55249730
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 * 63.00 12.35 50.53 0.02
|
|
REAL TIME * 72.81 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 224 conf 320 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35586 conf 148302 CSFs
|
|
N-2 el internal: 22187 conf 143486 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.78 sec, npass= 1 Memory used: 6.39 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81547482
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148302
|
|
|
|
Number of internal configurations: 12090
|
|
Number of singly external configurations: 12620970
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17481256
|
|
Total number of uncontracted configurations: 2247784914
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50700489
|
|
Zeroth-order valence energy: -21.52213498
|
|
Zeroth-order total energy: -134.75884679
|
|
First-order energy: -128.05662803
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.30 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06777018 -0.02033105 -262.83580587 -0.02033105 -0.87714238 0.68D-01 0.17D+00 9.90
|
|
2 1 1 1.23893677 -0.94918926 -263.76466408 -0.92885820 0.00104584 0.25D-03 0.14D-03 31.49
|
|
3 1 1 1.23829228 -0.94983160 -263.76530642 -0.00064234 -0.00060690 0.30D-05 0.47D-06 53.49
|
|
4 1 1 1.23841455 -0.94987437 -263.76534919 -0.00004277 0.00001247 0.54D-07 0.78D-08 77.60
|
|
5 1 1 1.23841289 -0.94987396 -263.76534878 0.00000041 -0.00000494 0.12D-08 0.11D-09 101.86
|
|
6 1 1 1.23841355 -0.94987416 -263.76534898 -0.00000020 0.00000023 0.35D-10 0.29D-11 126.16
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23841355 -0.87835009 -263.69382491
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00427440 0.00194449
|
|
Space S -0.16522389 0.06668125
|
|
Space P -0.70885181 0.16978781
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 6.0% 4.6%
|
|
P 0.1% 80.5% 0.7%
|
|
|
|
Initialization: 5.8%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 126.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00194449 gnorms= 0.06668125 gnormp= 0.16978781 gnorm= 1.23841355
|
|
ecorri= -0.00427440 ecorrs= -0.16522389 ecorrp= -0.70885181 ecorr= -0.94987416
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9118287
|
|
222222222022222/\0 -0.1643280
|
|
22222222/\22222/\0 -0.1455611
|
|
222222222222222000 -0.1408207
|
|
222222220022222220 -0.1362084
|
|
22222222/\22222200 -0.1181471
|
|
2222222/\0222222/\ -0.0797993
|
|
2222222/2\22222200 0.0768604
|
|
2222222/2/22222\0\ 0.0731740
|
|
2222222/\022222220 -0.0695425
|
|
2222222/2\22222/\0 0.0678016
|
|
222222202022222220 -0.0671032
|
|
2222222/2\22222/0\ 0.0670172
|
|
2222222200222222/\ 0.0634170
|
|
2222222020222222/\ -0.0510826
|
|
|
|
|
|
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 0.00194449 -0.00427439 0.94062914
|
|
Singles 0.06668125 -0.16522383 -0.35735608
|
|
Pairs 0.16978781 -0.70885178 -1.53314722
|
|
Total 1.23841355 -0.87835000 -0.94987416
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81547482
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.10749583
|
|
One electron energy -767.19436238
|
|
Two electron energy 295.15872032
|
|
Virial quotient -1.00250032
|
|
Correlation energy -0.94987416
|
|
!RSPT2 STATE 1.1 Energy -263.765348976644
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.58725115
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.03412578
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.596423000380
|
|
|
|
Correlation energy -0.96713674
|
|
!RSPT3 STATE 1.1 Energy -263.782611564422
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 * 509.02 446.02 12.35 50.53 0.02
|
|
REAL TIME * 524.12 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33496 conf 144212 CSFs
|
|
N-2 el internal: 18195 conf 142474 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.65352094
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144212
|
|
|
|
Number of internal configurations: 11360
|
|
Number of singly external configurations: 12186664
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17046220
|
|
Total number of uncontracted configurations: 2233812426
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50700489
|
|
Zeroth-order valence energy: -20.83025728
|
|
Zeroth-order total energy: -134.06696909
|
|
First-order energy: -128.58655184
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.28 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.08700144 -0.02610043 -262.67962137 -0.02610043 -0.90646703 0.87D-01 0.17D+00 3.29
|
|
2 1 1 1.26474139 -0.98986730 -263.64338824 -0.96376687 0.00164310 0.22D-03 0.13D-03 23.92
|
|
3 1 1 1.26395796 -0.99035436 -263.64387530 -0.00048706 -0.00051257 0.26D-05 0.36D-06 44.99
|
|
4 1 1 1.26404564 -0.99038464 -263.64390558 -0.00003028 0.00000989 0.27D-07 0.76D-08 68.04
|
|
5 1 1 1.26404633 -0.99038489 -263.64390583 -0.00000025 -0.00000324 0.80D-09 0.74D-10 91.28
|
|
6 1 1 1.26404671 -0.99038500 -263.64390594 -0.00000011 0.00000010 0.15D-10 0.22D-11 114.64
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.26404671 -0.91117099 -263.56469193
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00848247 0.00616557
|
|
Space S -0.19190880 0.08543647
|
|
Space P -0.71077971 0.17244467
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.3% 4.9%
|
|
P 0.1% 84.8% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 114.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00616557 gnorms= 0.08543647 gnormp= 0.17244467 gnorm= 1.26404671
|
|
ecorri= -0.00848247 ecorrs= -0.19190880 ecorrp= -0.71077971 ecorr= -0.99038500
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222202222/2\0 0.8984982
|
|
222222/2\022222220 0.1957714
|
|
222222/22\22222200 -0.1287195
|
|
222222/\2022222220 -0.1152402
|
|
22222222222222/0\0 -0.1040054
|
|
22222222/\2222/20\ -0.1010166
|
|
22222222/\2222/\20 0.0943753
|
|
22222222/\2222/2\0 0.0935980
|
|
22222222//2222\2\0 0.0931664
|
|
22222222202222/\/\ 0.0858543
|
|
22222222222222/\00 -0.0801745
|
|
222222/\20222222/\ -0.0664245
|
|
22222222022222/2\0 -0.0601210
|
|
222222/2/0222222\\ 0.0573706
|
|
22222222202222//\\ -0.0551414
|
|
222222/22\22222/\0 -0.0551322
|
|
22222222//2222\20\ -0.0503800
|
|
2222222/2/2222/\\\ -0.0502640
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00616557 -0.00848247 0.97194513
|
|
Singles 0.08543647 -0.19190878 -0.41718533
|
|
Pairs 0.17244467 -0.71077970 -1.54514480
|
|
Total 1.26404671 -0.91117094 -0.99038500
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.65352094
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.02489885
|
|
One electron energy -767.04518205
|
|
Two electron energy 295.13098303
|
|
Virial quotient -1.00235342
|
|
Correlation energy -0.99038500
|
|
!RSPT2 STATE 1.2 Energy -263.643905938034
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.65323157
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.66024030
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.431704512463
|
|
|
|
Correlation energy -0.98366035
|
|
!RSPT3 STATE 1.2 Energy -263.637181290869
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 * 937.18 428.16 446.02 12.35 50.53 0.02
|
|
REAL TIME * 956.60 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33496 conf 144212 CSFs
|
|
N-2 el internal: 18195 conf 142474 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.55249730
|
|
1 -262.65352094
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144212
|
|
|
|
Number of internal configurations: 11360
|
|
Number of singly external configurations: 12186664
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17046220
|
|
Total number of uncontracted configurations: 2233812426
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.40D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50700489
|
|
Zeroth-order valence energy: -20.73978546
|
|
Zeroth-order total energy: -133.97649727
|
|
First-order energy: -128.57600003
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.28 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.09209312 -0.02762794 -262.58012523 -0.02762794 -0.90672753 0.92D-01 0.17D+00 6.86
|
|
2 1 2 1.27217821 -0.99342273 -263.54592003 -0.96579480 0.00112468 0.45D-03 0.13D-03 27.76
|
|
3 1 2 1.27259161 -0.99448477 -263.54698207 -0.00106203 -0.00067941 0.15D-04 0.59D-06 48.86
|
|
4 1 2 1.27268575 -0.99452248 -263.54701978 -0.00003772 0.00001054 0.53D-06 0.27D-07 71.88
|
|
5 1 2 1.27271117 -0.99453041 -263.54702771 -0.00000793 -0.00000799 0.71D-07 0.77D-09 94.96
|
|
6 1 2 1.27271078 -0.99453031 -263.54702761 0.00000010 0.00000035 0.34D-08 0.11D-09 118.45
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.27271078 -0.91271708 -263.46521438
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00786836 0.00746655
|
|
Space S -0.19321935 0.09131199
|
|
Space P -0.71162937 0.17393224
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 6.1% 4.7%
|
|
P 0.1% 82.3% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 118.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00746655 gnorms= 0.09131199 gnormp= 0.17393224 gnorm= 1.27271078
|
|
ecorri= -0.00786836 ecorrs= -0.19321935 ecorrp= -0.71162937 ecorr= -0.99453031
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/22\22222200 0.8434954
|
|
22222222/\2222/2\0 0.1597199
|
|
222222/22/22222\\0 0.1569647
|
|
22222222202222/\20 0.1523433
|
|
2222222/2/2222\2\0 0.1460645
|
|
222222/22/22222\0\ 0.1191634
|
|
222222/22\22222/\0 0.1094889
|
|
222222/22\22222020 -0.1083406
|
|
22222222202222/20\ -0.1082864
|
|
222222/2\0222222/\ 0.1078068
|
|
22222222//2222\2\0 -0.1066964
|
|
22222222202222/2\0 0.1063301
|
|
222222/\2022222220 -0.1024421
|
|
222222/\2222222200 0.1015966
|
|
222222/20\22222220 -0.0915634
|
|
22222222202222/\/\ 0.0815010
|
|
222222/22\222220/\ -0.0727607
|
|
2222222/2\2222/2\0 -0.0724520
|
|
222222/2\222222/\0 0.0656801
|
|
22222222//2222\20\ -0.0635276
|
|
22222222002222/22\ 0.0586973
|
|
2222222/2\2222/\20 0.0570698
|
|
222222/20\222222/\ 0.0547693
|
|
2222222/2/2222\20\ 0.0534557
|
|
2222222/2/2222\\20 -0.0527777
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00746655 -0.00786837 0.97738264
|
|
Singles 0.09131199 -0.19321907 -0.42107761
|
|
Pairs 0.17393224 -0.71162931 -1.55083534
|
|
Total 1.27271078 -0.91271675 -0.99453031
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.55249730
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.36400800
|
|
One electron energy -766.86658716
|
|
Two electron energy 295.04926647
|
|
Virial quotient -1.00069493
|
|
Correlation energy -0.99453031
|
|
!RSPT2 STATE 2.2 Energy -263.547027609206
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.74245778
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.88701584
|
|
|
|
!RSPT expec <2.2|H|2.2> -263.326390252829
|
|
|
|
Correlation energy -0.98494177
|
|
!RSPT3 STATE 2.2 Energy -263.537439070043
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 * 1371.43 434.25 428.16 446.02 12.35 50.53 0.02
|
|
REAL TIME * 1395.15 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 224 conf 320 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35586 conf 148302 CSFs
|
|
N-2 el internal: 22187 conf 143486 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81547482
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148302
|
|
|
|
Number of internal configurations: 12090
|
|
Number of singly external configurations: 12620970
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17481256
|
|
Total number of uncontracted configurations: 2247784914
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50700489
|
|
Zeroth-order valence energy: -14.16451743
|
|
Zeroth-order total energy: -127.40122923
|
|
First-order energy: -135.41424559
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.33 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06249172 -0.01874751 -262.83422233 -0.01874751 -0.87043012 0.62D-01 0.17D+00 3.48
|
|
2 1 1 1.23306799 -0.94110081 -263.75657563 -0.92235329 0.00072747 0.18D-03 0.12D-03 25.39
|
|
3 1 1 1.23243410 -0.94165681 -263.75713163 -0.00055600 -0.00053552 0.19D-05 0.33D-06 47.82
|
|
4 1 1 1.23254877 -0.94169570 -263.75717052 -0.00003889 0.00000559 0.21D-07 0.48D-08 72.32
|
|
5 1 1 1.23254723 -0.94169528 -263.75717010 0.00000041 -0.00000366 0.37D-09 0.44D-10 97.02
|
|
6 1 1 1.23254775 -0.94169544 -263.75717026 -0.00000015 0.00000007 0.72D-11 0.89D-12 122.20
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23254775 -0.87193111 -263.68740593
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00415016 0.00181999
|
|
Space S -0.16046530 0.06198036
|
|
Space P -0.70731565 0.16874740
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 6.2% 4.8%
|
|
P 0.2% 85.0% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 122.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00181999 gnorms= 0.06198036 gnormp= 0.16874740 gnorm= 1.23254775
|
|
ecorri= -0.00415016 ecorrs= -0.16046530 ecorrp= -0.70731565 ecorr= -0.94169544
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9118287
|
|
222222222022222/\0 -0.1643280
|
|
22222222/\22222/\0 -0.1455611
|
|
222222222222222000 -0.1408207
|
|
222222220022222220 -0.1362084
|
|
22222222/\22222200 -0.1181471
|
|
2222222/\0222222/\ -0.0797993
|
|
2222222/2\22222200 0.0768604
|
|
2222222/2/22222\0\ 0.0731740
|
|
2222222/\022222220 -0.0695425
|
|
2222222/2\22222/\0 0.0678016
|
|
222222202022222220 -0.0671032
|
|
2222222/2\22222/0\ 0.0670172
|
|
2222222200222222/\ 0.0634170
|
|
2222222020222222/\ -0.0510826
|
|
|
|
|
|
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 0.00181999 -0.00415016 0.93273093
|
|
Singles 0.06198036 -0.16046526 -0.34660863
|
|
Pairs 0.16874740 -0.70731563 -1.52781774
|
|
Total 1.23254775 -0.87193106 -0.94169544
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81547482
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.11268561
|
|
One electron energy -767.20438463
|
|
Two electron energy 295.17692128
|
|
Virial quotient -1.00244946
|
|
Correlation energy -0.94169544
|
|
!RSPT2 STATE 1.1 Energy -263.757170257799
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.60761590
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.08588443
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.599763132926
|
|
|
|
Correlation energy -0.96667276
|
|
!RSPT3 STATE 1.1 Energy -263.782147583348
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 * 1820.83 449.40 434.25 428.16 446.02 12.35 50.53 0.02
|
|
REAL TIME * 1848.96 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)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33496 conf 144212 CSFs
|
|
N-2 el internal: 18195 conf 142474 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.65352094
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144212
|
|
|
|
Number of internal configurations: 11360
|
|
Number of singly external configurations: 12186664
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17046220
|
|
Total number of uncontracted configurations: 2233812426
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50700489
|
|
Zeroth-order valence energy: -13.70699646
|
|
Zeroth-order total energy: -126.94370827
|
|
First-order energy: -135.70981267
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.07339227 -0.02201768 -262.67553862 -0.02201768 -0.88947538 0.73D-01 0.17D+00 3.48
|
|
2 1 1 1.24667593 -0.96678226 -263.62030319 -0.94476458 0.00136556 0.14D-03 0.10D-03 24.97
|
|
3 1 1 1.24576311 -0.96709006 -263.62061100 -0.00030780 -0.00041264 0.10D-05 0.21D-06 48.56
|
|
4 1 1 1.24584131 -0.96711599 -263.62063693 -0.00002593 0.00000584 0.58D-08 0.32D-08 72.36
|
|
5 1 1 1.24584039 -0.96711573 -263.62063667 0.00000026 -0.00000198 0.77D-10 0.15D-10 96.51
|
|
6 1 1 1.24584070 -0.96711583 -263.62063676 -0.00000009 0.00000004 0.71D-12 0.30D-12 120.42
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24584070 -0.89336362 -263.54688455
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00728023 0.00423789
|
|
Space S -0.18020879 0.07231433
|
|
Space P -0.70587460 0.16928848
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.1% 4.8%
|
|
P 0.1% 85.1% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 120.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00423789 gnorms= 0.07231433 gnormp= 0.16928848 gnorm= 1.24584070
|
|
ecorri= -0.00728023 ecorrs= -0.18020879 ecorrp= -0.70587460 ecorr= -0.96711583
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222202222/2\0 0.8984982
|
|
222222/2\022222220 0.1957714
|
|
222222/22\22222200 -0.1287195
|
|
222222/\2022222220 -0.1152402
|
|
22222222222222/0\0 -0.1040054
|
|
22222222/\2222/20\ -0.1010166
|
|
22222222/\2222/\20 0.0943753
|
|
22222222/\2222/2\0 0.0935980
|
|
22222222//2222\2\0 0.0931664
|
|
22222222202222/\/\ 0.0858543
|
|
22222222222222/\00 -0.0801745
|
|
222222/\20222222/\ -0.0664245
|
|
22222222022222/2\0 -0.0601210
|
|
222222/2/0222222\\ 0.0573706
|
|
22222222202222//\\ -0.0551414
|
|
222222/22\22222/\0 -0.0551322
|
|
22222222//2222\20\ -0.0503800
|
|
2222222/2/2222/\\\ -0.0502640
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00423789 -0.00728023 0.95135330
|
|
Singles 0.07231433 -0.18020878 -0.39017208
|
|
Pairs 0.16928848 -0.70587459 -1.52829704
|
|
Total 1.24584070 -0.89336360 -0.96711583
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.65352094
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.02987237
|
|
One electron energy -767.10537281
|
|
Two electron energy 295.21444296
|
|
Virial quotient -1.00224600
|
|
Correlation energy -0.96711583
|
|
!RSPT2 STATE 1.2 Energy -263.620636762799
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.63916548
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.62449021
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.442346982701
|
|
|
|
Correlation energy -0.98275158
|
|
!RSPT3 STATE 1.2 Energy -263.636272515148
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 2261.45 440.62 449.40 434.25 428.16 446.02 12.35 50.53 0.02
|
|
REAL TIME * 2293.87 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33496 conf 144212 CSFs
|
|
N-2 el internal: 18195 conf 142474 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 3 1 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.55249730
|
|
1 -262.65352094
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144212
|
|
|
|
Number of internal configurations: 11360
|
|
Number of singly external configurations: 12186664
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 17046220
|
|
Total number of uncontracted configurations: 2233812426
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.40D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50700489
|
|
Zeroth-order valence energy: -13.69233412
|
|
Zeroth-order total energy: -126.92904593
|
|
First-order energy: -135.62345137
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.34 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.07401688 -0.02220506 -262.57470236 -0.02220506 -0.88653560 0.74D-01 0.17D+00 7.78
|
|
2 1 2 1.24788506 -0.96509678 -263.51759408 -0.94289171 0.00081226 0.20D-03 0.98D-04 31.40
|
|
3 1 2 1.24763514 -0.96569039 -263.51818768 -0.00059361 -0.00048365 0.17D-05 0.25D-06 55.66
|
|
4 1 2 1.24772346 -0.96572046 -263.51821776 -0.00003008 0.00000304 0.15D-07 0.37D-08 79.56
|
|
5 1 2 1.24772335 -0.96572046 -263.51821776 0.00000000 -0.00000289 0.24D-09 0.26D-10 103.46
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.24772335 -0.89140345 -263.44390075
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00640313 0.00413288
|
|
Space S -0.17918831 0.07348657
|
|
Space P -0.70581201 0.17010390
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.8%
|
|
S 5.8% 4.5%
|
|
P 0.3% 81.2% 0.7%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 103.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00413288 gnorms= 0.07348657 gnormp= 0.17010390 gnorm= 1.24772335
|
|
ecorri= -0.00640313 ecorrs= -0.17918831 ecorrp= -0.70581201 ecorr= -0.96572046
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/22\22222200 0.8434954
|
|
22222222/\2222/2\0 0.1597199
|
|
222222/22/22222\\0 0.1569647
|
|
22222222202222/\20 0.1523433
|
|
2222222/2/2222\2\0 0.1460645
|
|
222222/22/22222\0\ 0.1191634
|
|
222222/22\22222/\0 0.1094889
|
|
222222/22\22222020 -0.1083406
|
|
22222222202222/20\ -0.1082864
|
|
222222/2\0222222/\ 0.1078068
|
|
22222222//2222\2\0 -0.1066964
|
|
22222222202222/2\0 0.1063301
|
|
222222/\2022222220 -0.1024421
|
|
222222/\2222222200 0.1015966
|
|
222222/20\22222220 -0.0915634
|
|
22222222202222/\/\ 0.0815010
|
|
222222/22\222220/\ -0.0727607
|
|
2222222/2\2222/2\0 -0.0724520
|
|
222222/2\222222/\0 0.0656801
|
|
22222222//2222\20\ -0.0635276
|
|
22222222002222/22\ 0.0586973
|
|
2222222/2\2222/\20 0.0570698
|
|
222222/20\222222/\ 0.0547693
|
|
2222222/2/2222\20\ 0.0534557
|
|
2222222/2/2222\\20 -0.0527777
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00413288 -0.00640312 0.95184655
|
|
Singles 0.07348657 -0.17918833 -0.38825479
|
|
Pairs 0.17010390 -0.70581201 -1.52931223
|
|
Total 1.24772335 -0.89140346 -0.96572046
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.55249730
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.36600144
|
|
One electron energy -766.92339103
|
|
Two electron energy 295.13488018
|
|
Virial quotient -1.00057796
|
|
Correlation energy -0.96572046
|
|
!RSPT2 STATE 2.2 Energy -263.518217758456
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.72530977
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.84343281
|
|
|
|
!RSPT expec <2.2|H|2.2> -263.340204387940
|
|
|
|
Correlation energy -0.98284089
|
|
!RSPT3 STATE 2.2 Energy -263.535338188704
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 2678.45 417.00 440.62 449.40 434.25 428.16 446.02 12.35 50.53 0.02
|
|
REAL TIME * 2714.69 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.535338188704
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-263.53533819 -263.63627252 -263.78214758 -263.53743907 -263.63718129 -263.78261156 -262.55249730
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|