1693 lines
71 KiB
Plaintext
1693 lines
71 KiB
Plaintext
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Working directory : /state/partition4/1196824/molpro.sybLkNUiYu/
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Global scratch directory : /state/partition4/1196824/molpro.sybLkNUiYu/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition4/1196824/molpro.sybLkNUiYu/
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id : irsamc
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Nodes nprocs
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compute-14-4.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,pyridine, CASPT2(6,6)/aug-cc-pVTZ 1A1 and triplet 1A1(pi,pi*),2A1(pi,pi*) calcul
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memory,2000,m
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file,2,pyrid_sa3cas6_avtz_3a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.66451139
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C 0.00000000 2.25494985 -1.32069889
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C 0.00000000 -2.25494985 -1.32069889
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C 0.00000000 2.15398594 1.30669632
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C 0.00000000 -2.15398594 1.30669632
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N 0.00000000 0.00000000 2.62778932
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H 0.00000000 0.00000000 -4.70641516
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H 0.00000000 4.05768507 -2.27625442
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H 0.00000000 -4.05768507 -2.27625442
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H 0.00000000 3.88059079 2.40341581
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H 0.00000000 -3.88059079 2.40341581}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,2
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closed,11,0,7,0
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wf,42,1,0
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wf,42,1,2
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,1,2}
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{RS3,shift=0.3
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wf,42,1,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,2
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridine, CASPT2(6,6)/aug-cc-pVTZ 1A1 and triplet 1A1(pi,pi*),2A1(pi,p
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64 bit serial version DATE: 28-Jan-22 TIME: 15:01:35
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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_sa3cas6_avtz_3a1.wfu assigned. Implementation=df Size= 20.59 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.87376662 -0.79785305 -0.90569532
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.86903606
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_HOMO = 1.40000000
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_EHOMO = -0.34532764
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_LUMO = 3.20000000
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_ELUMO = 0.11721144
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_ENERGY(1:3) = -246.85124640 -246.70645438 -246.66355349
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 206.52197735
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 28-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 14:26:26
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -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) = 1.44086840 1.44086840 1.44086840
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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) = -2.21266632 -2.21266632 -2.21266632
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_TRDMX(1:3) = -0.00000000 -0.00000000 -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 -0.01740438
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.19 SEC
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DISK USED * 32.08 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 -2.664511390
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2 C 6.00 0.000000000 2.254949850 -1.320698890
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3 C 6.00 0.000000000 -2.254949850 -1.320698890
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4 C 6.00 0.000000000 2.153985940 1.306696320
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5 C 6.00 0.000000000 -2.153985940 1.306696320
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6 N 7.00 0.000000000 0.000000000 2.627789320
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7 H 1.00 0.000000000 0.000000000 -4.706415160
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8 H 1.00 0.000000000 4.057685070 -2.276254420
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9 H 1.00 0.000000000 -4.057685070 -2.276254420
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10 H 1.00 0.000000000 3.880590790 2.403415810
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11 H 1.00 0.000000000 -3.880590790 2.403415810
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Bond lengths in Bohr (Angstrom)
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1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563
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( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378)
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3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306
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( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422)
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5-11 2.045472549
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( 1.082417458)
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Bond angles
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1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159
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2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829
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3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024
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4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 537
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NUMBER OF SYMMETRY AOS: 473
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NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 29 ( 13A1 + 4B1 + 10B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 206.52197735
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Eigenvalues of metric
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1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04
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2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02
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3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04
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4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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4082.369 MB (compressed) written to integral file ( 59.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 15.06 SEC, REAL TIME: 19.92 SEC
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SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 8.19 SEC, REAL TIME: 10.61 SEC
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FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 3562.15 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 60.46 60.33 0.01
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REAL TIME * 70.99 SEC
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DISK USED * 12.15 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 18 ( 11 0 7 0 )
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Number of active orbitals: 6 ( 0 4 0 2 )
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Number of external orbitals: 367 ( 130 69 112 56 )
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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: 95 (208 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1
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Number of states: 2
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Number of CSFs: 93 (113 determinants, 225 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: 2602 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 388 active/virtual )
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Total number of variables: 3036
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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 8 8 0 -246.74041809 -246.74041809 -0.00000000 0.00000061 0.00000000 0.00000000 0.44E-06 8.92
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.33E-09)
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Final energy: -246.74041809
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 6 1 s 0.99902
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2.1 2.00000 0.00000 4 1 s 1.00037
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3.1 2.00000 0.00000 1 1 s 0.98636
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4.1 2.00000 0.00000 2 1 s 0.98588
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5.1 2.00000 0.00000 2 2 s 0.26108 2 4 s -0.28547 4 2 s 0.53907 6 2 s 0.64935
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8 3 s 0.37835 10 3 s -0.34433
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6.1 2.00000 0.00000 1 2 s 0.57909 2 2 s 0.59241 6 2 s -0.36651
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7.1 2.00000 0.00000 1 2 s -0.47815 2 2 s 0.26200 2 1 pz 0.35305 4 2 s 0.41502
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4 1 pz -0.27063 4 1 py 0.25636 6 2 s -0.30372 7 1 s -0.30727
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10 1 s 0.26109
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8.1 2.00000 0.00000 1 1 pz -0.34521 2 1 py 0.33949 4 1 pz 0.29230 4 1 py 0.33732
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7 1 s 0.36099 8 1 s 0.34856 8 3 s -0.33573 10 1 s 0.44362
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9.1 2.00000 0.00000 2 2 s 0.31528 2 4 s 0.25952 2 5 s 0.26068 2 1 py 0.40493
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4 2 s -0.32051 4 1 py -0.29082 8 1 s 0.64792 10 1 s -0.47948
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10.1 2.00000 0.00000 1 4 s -0.26138 1 1 pz 0.55211 2 1 pz -0.30496 4 1 pz 0.28411
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6 1 pz 0.35763 7 1 s -0.59259 7 3 s 0.34305
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11.1 2.00000 0.00000 2 1 pz 0.41216 4 1 pz -0.41894 6 2 s 0.27845 6 1 pz 0.69892
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10 1 s -0.31035
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1.2 1.00000 0.00000 1 1 px 0.28709 2 1 px 0.42964 4 1 px 0.48058 6 1 px 0.37234
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2.2 1.00000 0.00000 1 1 px -0.50441 2 1 px -0.38353 4 1 px 0.28705 6 1 px 0.51227
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3.2 1.00000 0.00000 1 1 px 0.61663 2 1 px -0.38585 4 1 px -0.42173 6 1 px 0.59536
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4.2 1.00000 0.00000 1 1 px -0.50572 2 1 px 0.75534 4 1 px -0.75145 6 1 px 0.55511
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1.3 2.00000 0.00000 4 1 s 1.00022
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2.3 2.00000 0.00000 2 1 s 0.99996
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3.3 2.00000 0.00000 2 2 s 0.61571 4 2 s 0.66550
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4.3 2.00000 0.00000 1 1 py -0.29284 2 2 s -0.53677 4 2 s 0.47674 4 1 pz 0.30753
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6 1 py 0.37532 8 1 s -0.33623 8 3 s 0.27930 10 1 s 0.30135
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5.3 2.00000 0.00000 1 1 py -0.40625 2 1 pz 0.52992 4 1 py 0.36589 4 1 pz -0.46498
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6 1 py -0.42639
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6.3 2.00000 0.00000 2 4 s 0.29990 2 1 py 0.45381 2 1 pz -0.35127 4 4 s 0.26344
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4 1 py 0.39486 4 1 pz 0.38487 8 1 s 0.53066 10 1 s 0.49611
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7.3 2.00000 0.00000 1 1 py -0.43164 2 1 py 0.51647 4 1 py -0.46208 6 1 py 0.32005
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8 1 s 0.48914 10 1 s -0.53354 10 3 s 0.29465
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1.4 1.00000 0.00000 2 1 px 0.61387 4 1 px 0.61566
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2.4 1.00000 0.00000 2 1 px -0.71432 4 1 px 0.75181
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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2200 20 0.93839435
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2020 20 -0.15472057
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2200 02 -0.14854292
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2bb0 aa 0.09471397
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2aa0 bb 0.09471397
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2ab0 ab -0.08092630
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2ba0 ba -0.08092630
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abba 20 -0.06622041
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baab 20 -0.06622041
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a20a bb 0.06176490
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b20b aa 0.06176490
|
|
|
|
Energy: -246.85124640
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2200 aa 0.69637294 0.60261489
|
|
2aa0 20 -0.61911614 0.68521393
|
|
a20a 20 -0.19308217 0.01859220
|
|
a2a0 ba -0.00918203 -0.17095407
|
|
2a0a ab -0.00811207 -0.14380214
|
|
a2b0 aa 0.06975477 0.12816344
|
|
2020 aa -0.12748687 -0.04989553
|
|
aa20 20 0.04309738 -0.12416136
|
|
2aa0 02 0.11832897 -0.05937883
|
|
2b0a aa 0.06608153 0.11514366
|
|
20aa 20 0.04591978 -0.11366621
|
|
b2a0 aa -0.00138152 0.08572005
|
|
baab aa -0.07569775 0.00415225
|
|
abba aa -0.07100058 -0.06187012
|
|
2a0b aa -0.00203529 0.06805245
|
|
a02a 20 0.06441467 -0.03737679
|
|
a20a 02 0.06422590 -0.00368815
|
|
aaaa bb -0.06115256 0.03181353
|
|
a2a0 ab -0.05919122 -0.04292942
|
|
2a0a ba -0.05593416 -0.03939396
|
|
22aa 00 -0.05580677 0.04627412
|
|
0220 aa -0.04318187 -0.05301053
|
|
0aa0 22 0.03342557 -0.05156505
|
|
|
|
Energy: -246.70645438 -246.66355350
|
|
|
|
|
|
Results for state 1.1 Singlet
|
|
=============================
|
|
!MCSCF STATE 1.1 Singlet Energy -246.851246398999
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.62879647
|
|
One electron energy -742.06278763
|
|
Two electron energy 288.68956388
|
|
Virial ratio 2.00090196
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.87376691
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.22074851
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -246.706454378430
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.01305991
|
|
One electron energy -741.82158512
|
|
Two electron energy 288.59315339
|
|
Virial ratio 1.99875875
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.79785296
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.02780711
|
|
|
|
Results for state 2.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 2.1 Triplet Energy -246.663553498326
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.04826645
|
|
One electron energy -741.82502629
|
|
Two electron energy 288.63949544
|
|
Virial ratio 1.99844276
|
|
|
|
!MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 -0.90569571
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.30189811
|
|
|
|
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 Singlet|DMZ|1.1 Singlet> -0.873766911380 au = -2.220748506626 Debye
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.797852955581 au = -2.027807114846 Debye
|
|
!MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> -0.905695712647 au = -2.301898109349 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.56126 6 1 s 0.99902
|
|
2.1 2.00000 -11.25334 4 1 s 1.00037
|
|
3.1 2.00000 -11.23792 1 1 s 0.98636
|
|
4.1 2.00000 -11.23278 2 1 s 0.98588
|
|
5.1 2.00000 -1.25531 2 2 s 0.26108 2 4 s -0.28547 4 2 s 0.53907 6 2 s 0.64935
|
|
8 3 s 0.37835 10 3 s -0.34433
|
|
6.1 2.00000 -1.08420 1 2 s 0.57909 2 2 s 0.59241 6 2 s -0.36651
|
|
7.1 2.00000 -0.85281 1 2 s -0.47815 2 2 s 0.26200 2 1 pz 0.35305 4 2 s 0.41502
|
|
4 1 pz -0.27063 4 1 py 0.25636 6 2 s -0.30372 7 1 s -0.30727
|
|
10 1 s 0.26109
|
|
8.1 2.00000 -0.71634 1 1 pz -0.34521 2 1 py 0.33949 4 1 pz 0.29230 4 1 py 0.33732
|
|
7 1 s 0.36099 8 1 s 0.34856 8 3 s -0.33573 10 1 s 0.44362
|
|
9.1 2.00000 -0.64910 2 2 s 0.31528 2 4 s 0.25952 2 5 s 0.26068 2 1 py 0.40494
|
|
4 2 s -0.32051 4 1 py -0.29082 8 1 s 0.64792 10 1 s -0.47948
|
|
10.1 2.00000 -0.57038 1 4 s -0.26138 1 1 pz 0.55211 2 1 pz -0.30496 4 1 pz 0.28411
|
|
6 1 pz 0.35763 7 1 s -0.59259 7 3 s 0.34305
|
|
11.1 2.00000 -0.41772 2 1 pz 0.41216 4 1 pz -0.41894 6 2 s 0.27845 6 1 pz 0.69892
|
|
10 1 s -0.31035
|
|
1.2 1.91712 -0.51421 1 1 px 0.25806 2 1 px 0.39329 4 1 px 0.49339 6 1 px 0.42026
|
|
2.2 1.60727 -0.33497 1 1 px -0.51237 2 1 px -0.42602 6 1 px 0.48650
|
|
3.2 0.40404 0.08306 1 1 px 0.62431 2 1 px -0.39369 4 1 px -0.42646 6 1 px 0.57648
|
|
4.2 0.07229 0.37372 1 1 px -0.50395 2 1 px 0.74829 4 1 px -0.75387 6 1 px 0.56395
|
|
1.3 2.00000 -11.25336 4 1 s 1.00022
|
|
2.3 2.00000 -11.23294 2 1 s 0.99996
|
|
3.3 2.00000 -1.02725 2 2 s 0.61571 4 2 s 0.66550
|
|
4.3 2.00000 -0.85223 1 1 py -0.29284 2 2 s -0.53677 4 2 s 0.47674 4 1 pz 0.30753
|
|
6 1 py 0.37532 8 1 s -0.33623 8 3 s 0.27930 10 1 s 0.30135
|
|
5.3 2.00000 -0.65546 1 1 py -0.40625 2 1 pz 0.52992 4 1 py 0.36589 4 1 pz -0.46498
|
|
6 1 py -0.42639
|
|
6.3 2.00000 -0.59314 2 4 s 0.29990 2 1 py 0.45381 2 1 pz -0.35127 4 4 s 0.26344
|
|
4 1 py 0.39486 4 1 pz 0.38487 8 1 s 0.53066 10 1 s 0.49611
|
|
7.3 2.00000 -0.51422 1 1 py -0.43164 2 1 py 0.51647 4 1 py -0.46208 6 1 py 0.32005
|
|
8 1 s 0.48914 10 1 s -0.53354 10 3 s 0.29465
|
|
1.4 1.60263 -0.30245 2 1 px 0.61592 4 1 px 0.61349
|
|
2.4 0.39664 0.09998 2 1 px -0.71255 4 1 px 0.75358
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
2200 20 0.93858127
|
|
2020 20 -0.15281127
|
|
2200 02 -0.14879678
|
|
2aa0 bb 0.09369152
|
|
2bb0 aa 0.09369152
|
|
2ab0 ab -0.08049666
|
|
2ba0 ba -0.08049666
|
|
baab 20 -0.06485276
|
|
abba 20 -0.06485276
|
|
b20b aa 0.06127101
|
|
a20a bb 0.06127101
|
|
|
|
Energy: -246.85124640
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2200 aa 0.69726874 0.60356777
|
|
2aa0 20 -0.61544546 0.68192223
|
|
a20a 20 -0.19153569 0.01906114
|
|
a2a0 ba -0.00865792 -0.16867169
|
|
2a0a ab -0.00755412 -0.14359133
|
|
aa20 20 0.05204608 -0.13466426
|
|
2020 aa -0.12570145 -0.05002598
|
|
2aa0 02 0.11784151 -0.05930026
|
|
a2b0 aa 0.05695528 0.11635586
|
|
20aa 20 0.04758509 -0.11487835
|
|
2b0a aa 0.06134479 0.11018061
|
|
b2a0 aa 0.01160870 0.09398307
|
|
baab aa -0.07444934 0.00264950
|
|
2a0b aa 0.00195486 0.07240909
|
|
abba aa -0.06781911 -0.05769379
|
|
a02a 20 0.06454177 -0.03920986
|
|
a20a 02 0.06379589 -0.00378578
|
|
aaaa bb -0.06115256 0.03181353
|
|
a2a0 ab -0.05990606 -0.04166724
|
|
a2a0 20 -0.05851650 0.03166025
|
|
22aa 00 -0.05597582 0.04635432
|
|
2a0a ba -0.05574553 -0.03899837
|
|
0220 aa -0.04533721 -0.05339762
|
|
0aa0 22 0.03234085 -0.05033493
|
|
|
|
Energy: -246.70645438 -246.66355350
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 76.66 16.20 60.33 0.01
|
|
REAL TIME * 91.38 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7608 conf 40722 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 6.08 sec, npass= 1 Memory used: 7.17 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.85124640
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7705
|
|
Number of singly external configurations: 2778668
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 8308103
|
|
Total number of uncontracted configurations: 736778066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.27D-02 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622044
|
|
Zeroth-order valence energy: -20.68947742
|
|
Zeroth-order total energy: -122.52372051
|
|
First-order energy: -124.32752589
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.06181597 -0.01854479 -246.86979119 -0.01854479 -0.84611518 0.62D-01 0.17D+00 9.75
|
|
2 1 1 1.23422351 -0.91728028 -247.76852667 -0.89873548 0.00127179 0.50D-04 0.12D-03 14.42
|
|
3 1 1 1.23343470 -0.91750414 -247.76875054 -0.00022387 -0.00035513 0.61D-06 0.12D-06 18.86
|
|
4 1 1 1.23348217 -0.91751998 -247.76876637 -0.00001583 0.00000492 0.82D-09 0.22D-08 23.25
|
|
5 1 1 1.23348104 -0.91751963 -247.76876603 0.00000035 -0.00000124 0.18D-10 0.40D-11 27.67
|
|
6 1 1 1.23348119 -0.91751967 -247.76876607 -0.00000004 0.00000002 0.42D-13 0.99D-13 31.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23348119 -0.84747531 -247.69872171
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00440361 0.00205415
|
|
Space S -0.14966127 0.06072516
|
|
Space P -0.69341043 0.17070188
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 6.3% 3.6%
|
|
P 0.3% 56.0% 2.5%
|
|
|
|
Initialization: 27.3%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 31.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00205415 gnorms= 0.06072516 gnormp= 0.17070188 gnorm= 1.23348119
|
|
ecorri= -0.00440361 ecorrs= -0.14966127 ecorrp= -0.69341043 ecorr= -0.91751967
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9385812
|
|
22222222//022222\\ 0.1622786
|
|
222222220202222220 -0.1528110
|
|
222222222002222202 -0.1487972
|
|
2222222/\/\2222220 0.1117219
|
|
2222222/20/22222\\ 0.1061247
|
|
22222222/\022222/\ -0.0673012
|
|
|
|
|
|
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 0.00205415 -0.00440361 0.90798451
|
|
Singles 0.06072516 -0.14966127 -0.32406173
|
|
Pairs 0.17070188 -0.69341042 -1.50144244
|
|
Total 1.23348119 -0.84747530 -0.91751967
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.85124640
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.15675182
|
|
One electron energy -741.56982298
|
|
Two electron energy 287.27907956
|
|
Virial quotient -1.00247622
|
|
Correlation energy -0.91751967
|
|
!RSPT2 STATE 1.1 Energy -247.768766068304
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86869877
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.20786742
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.612929099909
|
|
|
|
Correlation energy -0.93952128
|
|
!RSPT3 STATE 1.1 Energy -247.790767678636
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 207.20 130.54 16.20 60.33 0.01
|
|
REAL TIME * 225.01 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 57 conf 93 CSFs
|
|
N elec internal: 8473 conf 26757 CSFs
|
|
N-1 el internal: 11022 conf 67806 CSFs
|
|
N-2 el internal: 5952 conf 70818 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.70645438
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 67806
|
|
|
|
Number of internal configurations: 11583
|
|
Number of singly external configurations: 4650828
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 10184141
|
|
Total number of uncontracted configurations: 1280731280
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.41D-02 FXMAX= 0.38D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622044
|
|
Zeroth-order valence energy: -20.13222749
|
|
Zeroth-order total energy: -121.96647058
|
|
First-order energy: -124.73998379
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.06017902 -0.01805371 -246.72450808 -0.01805371 -0.83900934 0.60D-01 0.18D+00 1.96
|
|
2 1 1 1.23722704 -0.91229210 -247.61874648 -0.89423839 0.00066351 0.63D-04 0.10D-03 9.01
|
|
3 1 1 1.23700486 -0.91262151 -247.61907589 -0.00032942 -0.00028091 0.67D-06 0.19D-06 15.98
|
|
4 1 1 1.23706924 -0.91264244 -247.61909682 -0.00002092 0.00000257 0.22D-08 0.32D-08 23.00
|
|
5 1 1 1.23706933 -0.91264246 -247.61909684 -0.00000002 -0.00000117 0.45D-10 0.12D-10 30.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.23706933 -0.84152166 -247.54797604
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00395824 0.00197879
|
|
Space S -0.13673852 0.05969407
|
|
Space P -0.70082490 0.17539647
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.8%
|
|
S 7.6% 7.6%
|
|
P 0.3% 75.5% 2.2%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 30.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00197879 gnorms= 0.05969407 gnormp= 0.17539647 gnorm= 1.23706933
|
|
ecorri= -0.00395824 ecorrs= -0.13673852 ecorrp= -0.70082490 ecorr= -0.91264246
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220022222// 0.6972692
|
|
22222222//02222220 -0.6154450
|
|
2222222/20/2222220 -0.1915355
|
|
2222222202022222// -0.1257016
|
|
22222222//02222202 0.1178414
|
|
2222222/\/\22222// 0.1079030
|
|
2222222////22222\\ -0.0789474
|
|
22222222/0/22222\/ -0.0713584
|
|
2222222/2/022222/\ -0.0691737
|
|
2222222/02/2222220 0.0645416
|
|
2222222/20/2222202 0.0637957
|
|
2222222/2/02222220 -0.0585162
|
|
222222222//2222200 -0.0559758
|
|
2222222//202222220 0.0520459
|
|
|
|
|
|
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 0.00197879 -0.00395824 0.90405692
|
|
Singles 0.05969407 -0.13673852 -0.29658981
|
|
Pairs 0.17539647 -0.70082490 -1.52010956
|
|
Total 1.23706933 -0.84152166 -0.91264246
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.70645438
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.55230172
|
|
One electron energy -741.39769873
|
|
Two electron energy 287.25662454
|
|
Virial quotient -1.00026982
|
|
Correlation energy -0.91264246
|
|
!RSPT2 STATE 1.1 Energy -247.619096836573
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80252295
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.03967628
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.457723471548
|
|
|
|
Correlation energy -0.92937221
|
|
!RSPT3 STATE 1.1 Energy -247.635826584099
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 383.78 176.58 130.54 16.20 60.33 0.01
|
|
REAL TIME * 404.41 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 57 conf 93 CSFs
|
|
N elec internal: 8473 conf 26757 CSFs
|
|
N-1 el internal: 11022 conf 67806 CSFs
|
|
N-2 el internal: 5952 conf 70818 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.66355350
|
|
1 -246.70645438
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 67806
|
|
|
|
Number of internal configurations: 11583
|
|
Number of singly external configurations: 4650828
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 10184141
|
|
Total number of uncontracted configurations: 1280731280
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.65D-02 FXMAX= 0.29D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622044
|
|
Zeroth-order valence energy: -20.09751757
|
|
Zeroth-order total energy: -121.93176066
|
|
First-order energy: -124.73179284
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.07282972 -0.02184892 -246.68540241 -0.02184892 -0.85782614 0.73D-01 0.18D+00 3.66
|
|
2 1 2 1.25075454 -0.93458282 -247.59813632 -0.91273390 0.00090250 0.71D-04 0.12D-03 10.64
|
|
3 1 2 1.25037486 -0.93490863 -247.59846213 -0.00032581 -0.00031964 0.10D-05 0.23D-06 17.59
|
|
4 1 2 1.25044062 -0.93493031 -247.59848381 -0.00002168 0.00000396 0.34D-08 0.50D-08 24.55
|
|
5 1 2 1.25044051 -0.93493027 -247.59848377 0.00000004 -0.00000147 0.95D-10 0.23D-10 31.41
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.25044051 -0.85979812 -247.52335162
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00402057 0.00202155
|
|
Space S -0.15205990 0.07198942
|
|
Space P -0.70371764 0.17642953
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.1%
|
|
S 7.3% 7.2%
|
|
P 0.3% 71.1% 2.1%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 31.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00202155 gnorms= 0.07198942 gnormp= 0.17642953 gnorm= 1.25044051
|
|
ecorri= -0.00402057 ecorrs= -0.15205990 ecorrp= -0.70371764 ecorr= -0.93493027
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222//02222220 0.6819224
|
|
2222222220022222// 0.6035677
|
|
2222222/2/022222\/ -0.2235899
|
|
22222222/0/22222/\ -0.1658053
|
|
2222222//202222220 -0.1346642
|
|
222222220//2222220 -0.1148785
|
|
22222222/0/22222\/ -0.1063839
|
|
2222222/\/\22222// 0.0674357
|
|
22222222//02222202 -0.0593001
|
|
22222222//022222\/ 0.0552310
|
|
2222222022022222// -0.0533973
|
|
22222220//02222222 -0.0503347
|
|
2222222202022222// -0.0500259
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00202155 -0.00402057 0.92618649
|
|
Singles 0.07198942 -0.15205992 -0.33069487
|
|
Pairs 0.17642953 -0.70371766 -1.53042190
|
|
Total 1.25044051 -0.85979814 -0.93493027
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.66355350
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.53131748
|
|
One electron energy -741.29834797
|
|
Two electron energy 287.17788685
|
|
Virial quotient -1.00027134
|
|
Correlation energy -0.93493027
|
|
!RSPT2 STATE 2.1 Energy -247.598483771572
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.88347017
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.24541010
|
|
|
|
!RSPT expec <2.1|H|2.1> -247.417481207903
|
|
|
|
Correlation energy -0.94274204
|
|
!RSPT3 STATE 2.1 Energy -247.606295540438
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 561.60 177.82 176.58 130.54 16.20 60.33 0.01
|
|
REAL TIME * 584.56 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7608 conf 40722 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.85124640
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7705
|
|
Number of singly external configurations: 2778668
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 8308103
|
|
Total number of uncontracted configurations: 736778066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.27D-02 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622044
|
|
Zeroth-order valence energy: -13.30697995
|
|
Zeroth-order total energy: -115.14122304
|
|
First-order energy: -131.71002335
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.05835110 -0.01750533 -246.86875173 -0.01750533 -0.84125388 0.58D-01 0.17D+00 1.48
|
|
2 1 1 1.22977083 -0.91112576 -247.76237216 -0.89362043 0.00121734 0.44D-04 0.11D-03 6.04
|
|
3 1 1 1.22901438 -0.91133226 -247.76257866 -0.00020650 -0.00033360 0.52D-06 0.11D-06 10.65
|
|
4 1 1 1.22905883 -0.91134704 -247.76259344 -0.00001478 0.00000446 0.71D-09 0.19D-08 15.22
|
|
5 1 1 1.22905780 -0.91134672 -247.76259312 0.00000032 -0.00000112 0.14D-10 0.34D-11 19.74
|
|
6 1 1 1.22905794 -0.91134676 -247.76259316 -0.00000004 0.00000002 0.34D-13 0.76D-13 24.25
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22905794 -0.84262938 -247.69387578
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00429187 0.00193637
|
|
Space S -0.14627635 0.05736220
|
|
Space P -0.69206115 0.16975937
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 8.4% 4.8%
|
|
P 0.3% 76.0% 3.5%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 24.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00193637 gnorms= 0.05736220 gnormp= 0.16975937 gnorm= 1.22905794
|
|
ecorri= -0.00429187 ecorrs= -0.14627635 ecorrp= -0.69206115 ecorr= -0.91134676
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9385812
|
|
22222222//022222\\ 0.1622786
|
|
222222220202222220 -0.1528110
|
|
222222222002222202 -0.1487972
|
|
2222222/\/\2222220 0.1117219
|
|
2222222/20/22222\\ 0.1061247
|
|
22222222/\022222/\ -0.0673012
|
|
|
|
|
|
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 0.00193637 -0.00429187 0.90206299
|
|
Singles 0.05736220 -0.14627635 -0.31641071
|
|
Pairs 0.16975937 -0.69206114 -1.49699904
|
|
Total 1.22905794 -0.84262936 -0.91134676
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.85124640
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.15856308
|
|
One electron energy -741.59194586
|
|
Two electron energy 287.30737535
|
|
Virial quotient -1.00244390
|
|
Correlation energy -0.91134676
|
|
!RSPT2 STATE 1.1 Energy -247.762593158958
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86990261
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.21092707
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.615619624394
|
|
|
|
Correlation energy -0.93945898
|
|
!RSPT3 STATE 1.1 Energy -247.790705375437
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 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
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|
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2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 684.22 122.62 177.82 176.58 130.54 16.20 60.33 0.01
|
|
REAL TIME * 709.34 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
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|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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|
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IPEA shift= 0.25
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|
|
|
Level shift= 0.30
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|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
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|
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Reference symmetry: 1 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
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|
|
|
Reference space: 57 conf 93 CSFs
|
|
N elec internal: 8473 conf 26757 CSFs
|
|
N-1 el internal: 11022 conf 67806 CSFs
|
|
N-2 el internal: 5952 conf 70818 CSFs
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|
|
|
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
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|
|
|
|
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Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
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Number of active orbitals: 6 ( 0 4 0 2 )
|
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Number of external orbitals: 367 ( 130 69 112 56 )
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|
|
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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|
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Coulomb and exchange operators available. No transformation done.
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|
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Number of p-space configurations: 12
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|
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Reference wavefunction optimized for reference space (refopt=1)
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|
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State Reference Energy
|
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1 -246.70645438
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|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 67806
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|
|
|
Number of internal configurations: 11583
|
|
Number of singly external configurations: 4650828
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 10184141
|
|
Total number of uncontracted configurations: 1280731280
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|
|
|
Weight factors for SA-density in H0: 1.000000
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|
|
|
FIMAX= 0.41D-02 FXMAX= 0.38D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622044
|
|
Zeroth-order valence energy: -13.06743231
|
|
Zeroth-order total energy: -114.90167541
|
|
First-order energy: -131.80477897
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|
|
|
Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 614749 words, CPU-time: 0.00 seconds.
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|
|
|
A level shift of 0.30 is applied.
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|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.05072656 -0.01521797 -246.72167235 -0.01521797 -0.82524893 0.51D-01 0.17D+00 1.97
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|
2 1 1 1.22394925 -0.89442451 -247.60087889 -0.87920655 0.00063746 0.45D-04 0.81D-04 8.99
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|
3 1 1 1.22370490 -0.89468615 -247.60114052 -0.00026163 -0.00023738 0.41D-06 0.12D-06 16.01
|
|
4 1 1 1.22375484 -0.89470230 -247.60115668 -0.00001615 0.00000209 0.90D-09 0.17D-08 22.79
|
|
5 1 1 1.22375465 -0.89470223 -247.60115661 0.00000007 -0.00000085 0.17D-10 0.44D-11 29.54
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|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.22375465 -0.82757584 -247.53403022
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|
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Energy contributions for state 1.1:
|
|
===================================
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|
|
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Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00368390 0.00169176
|
|
Space S -0.12827384 0.05028062
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Space P -0.69561810 0.17178227
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=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
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|
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I S P
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|
|
|
I 3.9%
|
|
S 7.7% 7.7%
|
|
P 0.3% 75.1% 2.2%
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|
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Initialization: 1.4%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 29.5 seconds
|
|
=====================================
|
|
|
|
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|
|
gnormi= 1.00169176 gnorms= 0.05028062 gnormp= 0.17178227 gnorm= 1.22375465
|
|
ecorri= -0.00368390 ecorrs= -0.12827384 ecorrp= -0.69561810 ecorr= -0.89470223
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|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220022222// 0.6972692
|
|
22222222//02222220 -0.6154450
|
|
2222222/20/2222220 -0.1915355
|
|
2222222202022222// -0.1257016
|
|
22222222//02222202 0.1178414
|
|
2222222/\/\22222// 0.1079030
|
|
2222222////22222\\ -0.0789474
|
|
22222222/0/22222\/ -0.0713584
|
|
2222222/2/022222/\ -0.0691737
|
|
2222222/02/2222220 0.0645416
|
|
2222222/20/2222202 0.0637957
|
|
2222222/2/02222220 -0.0585162
|
|
222222222//2222200 -0.0559758
|
|
2222222//202222220 0.0520459
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
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|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
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CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00169176 -0.00368389 0.88673682
|
|
Singles 0.05028062 -0.12827384 -0.27735679
|
|
Pairs 0.17178227 -0.69561810 -1.50408227
|
|
Total 1.22375465 -0.82757583 -0.89470223
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
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|
|
|
|
|
Reference energy -246.70645438
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.55087329
|
|
One electron energy -741.42818308
|
|
Two electron energy 287.30504911
|
|
Virial quotient -1.00020312
|
|
Correlation energy -0.89470223
|
|
!RSPT2 STATE 1.1 Energy -247.601156612544
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|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80275164
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.04025752
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|
|
|
!RSPT expec <1.1|H|1.1> -247.463787227146
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|
|
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Correlation energy -0.92678975
|
|
!RSPT3 STATE 1.1 Energy -247.633244127141
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 858.83 174.60 122.62 177.82 176.58 130.54 16.20 60.33 0.01
|
|
REAL TIME * 886.31 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 57 conf 93 CSFs
|
|
N elec internal: 8473 conf 26757 CSFs
|
|
N-1 el internal: 11022 conf 67806 CSFs
|
|
N-2 el internal: 5952 conf 70818 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.66355350
|
|
1 -246.70645438
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 67806
|
|
|
|
Number of internal configurations: 11583
|
|
Number of singly external configurations: 4650828
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 10184141
|
|
Total number of uncontracted configurations: 1280731280
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.65D-02 FXMAX= 0.29D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35622044
|
|
Zeroth-order valence energy: -13.04402896
|
|
Zeroth-order total energy: -114.87827205
|
|
First-order energy: -131.78528144
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.05791077 -0.01737323 -246.68092673 -0.01737323 -0.84061761 0.58D-01 0.17D+00 3.57
|
|
2 1 2 1.23186974 -0.91171027 -247.57526377 -0.89433704 0.00082308 0.49D-04 0.89D-04 10.32
|
|
3 1 2 1.23147251 -0.91194839 -247.57550189 -0.00023812 -0.00025632 0.48D-06 0.13D-06 17.10
|
|
4 1 2 1.23152404 -0.91196515 -247.57551864 -0.00001675 0.00000277 0.10D-08 0.20D-08 23.84
|
|
5 1 2 1.23152358 -0.91196500 -247.57551850 0.00000014 -0.00000096 0.19D-10 0.55D-11 30.59
|
|
6 1 2 1.23152380 -0.91196506 -247.57551856 -0.00000006 0.00000001 0.63D-13 0.12D-12 37.42
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.23152380 -0.84250793 -247.50606142
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00372995 0.00171357
|
|
Space S -0.14057869 0.05724929
|
|
Space P -0.69819928 0.17256094
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.4%
|
|
S 7.4% 7.5%
|
|
P 0.2% 72.6% 2.2%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 37.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00171357 gnorms= 0.05724929 gnormp= 0.17256094 gnorm= 1.23152380
|
|
ecorri= -0.00372995 ecorrs= -0.14057869 ecorrp= -0.69819928 ecorr= -0.91196506
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222//02222220 0.6819224
|
|
2222222220022222// 0.6035677
|
|
2222222/2/022222\/ -0.2235899
|
|
22222222/0/22222/\ -0.1658053
|
|
2222222//202222220 -0.1346642
|
|
222222220//2222220 -0.1148785
|
|
22222222/0/22222\/ -0.1063839
|
|
2222222/\/\22222// 0.0674357
|
|
22222222//02222202 -0.0593001
|
|
22222222//022222\/ 0.0552310
|
|
2222222022022222// -0.0533973
|
|
22222220//02222222 -0.0503347
|
|
2222222202022222// -0.0500259
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00171357 -0.00372995 0.90389014
|
|
Singles 0.05724929 -0.14057869 -0.30433626
|
|
Pairs 0.17256094 -0.69819927 -1.51151895
|
|
Total 1.23152380 -0.84250791 -0.91196506
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.66355350
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.54769420
|
|
One electron energy -741.37177449
|
|
Two electron energy 287.27427858
|
|
Virial quotient -1.00011240
|
|
Correlation energy -0.91196506
|
|
!RSPT2 STATE 2.1 Energy -247.575518562847
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.89122097
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.26510940
|
|
|
|
!RSPT expec <2.1|H|2.1> -247.426988288312
|
|
|
|
Correlation energy -0.94018811
|
|
!RSPT3 STATE 2.1 Energy -247.603741605093
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1041.62 182.79 174.60 122.62 177.82 176.58 130.54 16.20 60.33 0.01
|
|
REAL TIME * 1071.69 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -247.603741605093
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-247.60374161 -247.63324413 -247.79070538 -247.60629554 -247.63582658 -247.79076768 -246.66355350
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|