1755 lines
72 KiB
Plaintext
1755 lines
72 KiB
Plaintext
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Working directory : /state/partition1/1197898/molpro.dkVkA9G0KP/
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Global scratch directory : /state/partition1/1197898/molpro.dkVkA9G0KP/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197898/molpro.dkVkA9G0KP/
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id : irsamc
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Nodes nprocs
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compute-1-4.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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***,C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta(u) states
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memory,2000,m
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file,2,c4h2_cas8_avtz_delta.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 1.29447700
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C 0.00000000 0.00000000 -1.29447700
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C 0.00000000 0.00000000 3.58448429
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C 0.00000000 0.00000000 -3.58448429
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H 0.00000000 0.00000000 5.58943003
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H 0.00000000 0.00000000 -5.58943003}
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BASIS=AVTZ
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INT
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{MULTI
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occ,5,2,2,0,4,2,2,0
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closed,5,0,0,0,4,0,0,0
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pspace,1.0
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wf,26,1,0
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wf,26,5,2
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state,2
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weight,0,1
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wf,26,8,2
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expec2,lzz
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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,26,1,0}
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{RS3,shift=0.3
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wf,26,5,2
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state,1,2}
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{RS3,shift=0.3
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wf,26,8,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,5,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,8,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.14 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 * C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta
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64 bit serial version DATE: 05-Feb-22 TIME: 23:47:32
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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 c4h2_cas8_avtz_delta.wfu assigned. Implementation=df Size= 19.43 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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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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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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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 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 = 26.00000000
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_PROGRAM = RS3
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.60000000
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_EHOMO = -0.37015986
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_LUMO = 5.50000000
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_ELUMO = 0.03481096
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_EMP2 = -152.94210878
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_EMP3 = -152.96670943
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_ENERGC(1:2) = -152.90599702 -152.90599785
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_ENERGR = -152.44508685
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_ENERGU = -152.90259275
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_ENERGY = -152.96670943
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_ENERGY_METHOD = RS3
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -152.52331584
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_ENUC = 77.04494370
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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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_TROV = 1.00000000
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_HMAT = -152.90599785
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_VERSION = 0.20190010D+07
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_DATE = 06-Aug-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/DIACETYLENE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:59:33
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_LZLZ(1:4) = -0.00000000 4.00000000 -0.00000000 4.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.43 500 610 700 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 * 0.19 0.02
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REAL TIME * 0.45 SEC
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DISK USED * 30.91 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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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 D2h
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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 1.294477000
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2 C 6.00 0.000000000 0.000000000 -1.294477000
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3 C 6.00 0.000000000 0.000000000 3.584484290
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4 C 6.00 0.000000000 0.000000000 -3.584484290
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5 H 1.00 0.000000000 0.000000000 5.589430030
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6 H 1.00 0.000000000 0.000000000 -5.589430030
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Bond lengths in Bohr (Angstrom)
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1-2 2.588954000 1-3 2.290007290 2-4 2.290007290 3-5 2.004945740 4-6 2.004945740
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( 1.370015457) ( 1.211819671) ( 1.211819671) ( 1.060971595) ( 1.060971595)
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Bond angles
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1-2-4 179.99999829 1-3-5 180.00000000 2-1-3 179.99999829 2-4-6 180.00000000
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NUCLEAR CHARGE: 26
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NUMBER OF PRIMITIVE AOS: 322
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NUMBER OF SYMMETRY AOS: 282
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NUMBER OF CONTRACTIONS: 230 ( 49Ag + 27B3u + 27B2u + 12B1g + 49B1u + 27B2g + 27B3g + 12Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 18 ( 5Ag + 2B3u + 2B2u + 0B1g + 5B1u + 2B2g + 2B3g + 0Au )
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NUCLEAR REPULSION ENERGY 77.04494370
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EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
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1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
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1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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Eigenvalues of metric
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1 0.636E-05 0.160E-04 0.725E-04 0.415E-03 0.611E-03 0.788E-03 0.903E-03 0.134E-02
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2 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01
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3 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01
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4 0.170E-01 0.989E-01 0.131E+00 0.383E+00 0.470E+00 0.555E+00 0.763E+00 0.870E+00
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5 0.929E-06 0.332E-05 0.220E-04 0.304E-04 0.793E-04 0.202E-03 0.608E-03 0.719E-03
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6 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01
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7 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01
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8 0.454E-02 0.180E-01 0.516E-01 0.168E+00 0.297E+00 0.352E+00 0.678E+00 0.755E+00
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Contracted 2-electron integrals neglected if value below 1.0D-14
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AO integral compression algorithm 1 Integral accuracy 1.0D-14
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406.323 MB (compressed) written to integral file ( 82.9%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45905024. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999545 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 61293224. AND WROTE 38155832. INTEGRALS IN 110 RECORDS. CPU TIME: 2.65 SEC, REAL TIME: 3.39 SEC
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SORT2 READ 38155832. AND WROTE 45905024. INTEGRALS IN 1550 RECORDS. CPU TIME: 2.12 SEC, REAL TIME: 2.50 SEC
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FILE SIZES: FILE 1: 437.7 MBYTE, FILE 4: 461.4 MBYTE, TOTAL: 899.1 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 19 325.40 500 700 610 900 950 970 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 19.43 500 610 700 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 * 13.89 13.70 0.02
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REAL TIME * 16.43 SEC
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DISK USED * 876.91 MB
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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: 9 ( 5 0 0 0 4 0 0 0 )
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Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
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Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 468 (1252 determinants, 4900 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=5
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Number of states: 2
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Number of CSFs: 592 (784 determinants, 3136 intermediate states)
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State symmetry 3
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=8
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Number of states: 1
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Number of CSFs: 592 (784 determinants, 3136 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1
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1 2 2 1 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2
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1 1 2 1 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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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: 0.00000 0.33333
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Weight factors for state symmetry 3: 0.33333
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Number of orbital rotations: 600 ( 0 closed/active, 400 closed/virtual, 0 active/active, 200 active/virtual )
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Total number of variables: 4204
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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 63 0 -152.55232376 -152.55304819 -0.00072443 0.02124939 0.00003636 0.00002819 0.51E-01 0.91
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2 6 29 0 -152.55304766 -152.55304767 -0.00000001 0.00011649 0.00000039 0.00000019 0.88E-04 1.71
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3 4 13 0 -152.55304767 -152.55304767 0.00000000 0.00000005 0.00000001 0.00000001 0.52E-07 2.40
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.69E-08)
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Final energy: -152.55304767
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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 1 1 s 0.99535
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2.1 2.00000 0.00000 3 1 s 0.99443
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3.1 2.00000 0.00000 1 2 s 0.83060 1 4 s -0.66333 1 5 s -0.31530 3 2 s 0.54722
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3 4 s 0.43005 3 1 pz -0.25404
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4.1 2.00000 0.00000 1 2 s -0.41846 1 4 s -0.47222 1 1 pz 0.67597 1 3 pz -0.34983
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3 2 s 0.60264 3 4 s 0.37347 5 1 s 0.38735
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5.1 2.00000 0.00000 1 1 pz -0.59951 3 1 pz 0.69798 5 1 s 0.67684 5 3 s -0.33975
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1.2 1.00000 0.00000 1 1 px 0.71310 3 1 px 0.50193
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2.2 1.00000 0.00000 1 1 px -0.58120 3 1 px 0.83836
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1.3 1.00000 0.00000 1 1 py 0.71310 3 1 py 0.50193
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2.3 1.00000 0.00000 1 1 py -0.58120 3 1 py 0.83836
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1.5 2.00000 0.00000 1 1 s 0.99349
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2.5 2.00000 0.00000 3 1 s -0.99446
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3.5 2.00000 0.00000 1 2 s 0.57187 1 5 s -0.25666 1 1 pz 0.41267 3 2 s 0.75296
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3 4 s -0.39353 3 1 pz -0.28938
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4.5 2.00000 0.00000 1 2 s -0.33506 1 3 pz -0.75378 3 2 s 0.32048 3 4 s 1.09006
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3 5 s 0.30303 3 1 pz 0.65684 3 3 pz -0.36078 5 1 s 0.75876
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5 3 s -0.32786
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1.6 1.00000 0.00000 1 1 px 0.54779 3 1 px 0.73040
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2.6 1.00000 0.00000 1 1 px -1.15988 1 3 px -0.29911 3 1 px 0.80968
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1.7 1.00000 0.00000 1 1 py 0.54779 3 1 py 0.73040
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2.7 1.00000 0.00000 1 1 py -1.15988 1 3 py -0.29911 3 1 py 0.80968
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CI Coefficients of symmetry 1
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=============================
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20 20 20 20 0.93250973
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20 22 20 00 -0.11623302
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22 20 00 20 -0.11623302
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2b 2a a0 b0 -0.07515029
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2a 2b b0 a0 -0.07515029
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20 ab 20 ba 0.06729479
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20 ba 20 ab 0.06729479
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ba 20 ab 20 0.06729479
|
|
ab 20 ba 20 0.06729479
|
|
20 02 20 20 -0.06267218
|
|
02 20 20 20 -0.06267218
|
|
|
|
Energy: -152.68233375
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
20 2a 20 a0 0.64589318 -0.65506321
|
|
2a 20 a0 20 0.64589318 0.65506321
|
|
a0 20 2a 20 -0.16823858 -0.14160616
|
|
20 a0 20 2a -0.16823858 0.14160616
|
|
2a 22 a0 00 -0.10196769 -0.07938543
|
|
22 2a 00 a0 -0.10196769 0.07938543
|
|
20 a2 20 a0 0.05028266 -0.05988979
|
|
a2 20 a0 20 0.05028266 0.05988979
|
|
2a ba a0 ab 0.05833621 0.04452222
|
|
ba 2a ab a0 0.05833621 -0.04452222
|
|
a2 20 0a 20 0.05516564 0.05135153
|
|
20 a2 20 0a 0.05516564 -0.05135153
|
|
02 2a 20 a0 -0.04718233 0.05356191
|
|
2a 02 a0 20 -0.04718233 -0.05356191
|
|
2a ab a0 ba 0.05211659 0.04765959
|
|
ab 2a ba a0 0.05211659 -0.04765959
|
|
2a aa b0 20 -0.03106618 0.05083100
|
|
aa 2a 20 b0 -0.03106618 -0.05083100
|
|
|
|
Energy: -152.51981909 -152.48840463
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
2a 20 20 a0 0.65506321
|
|
20 2a a0 20 0.65506321
|
|
20 a0 2a 20 -0.14160616
|
|
a0 20 20 2a -0.14160616
|
|
22 2a a0 00 -0.07938543
|
|
2a 22 00 a0 -0.07938543
|
|
2a 02 20 a0 -0.05562892
|
|
02 2a a0 20 -0.05562892
|
|
2a aa 20 b0 0.05083100
|
|
aa 2a b0 20 0.05083100
|
|
22 a0 a0 20 0.05062098
|
|
a0 22 20 a0 0.05062098
|
|
|
|
Energy: -152.48840463
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -152.682333746185
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.53203513
|
|
One electron energy -357.09500261
|
|
Two electron energy 127.36772517
|
|
Virial ratio 2.00098536
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.5
|
|
=====================
|
|
!MCSCF STATE 1.5 Energy -152.519819085303
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.79419801
|
|
One electron energy -356.82445038
|
|
Two electron energy 127.25968760
|
|
Virial ratio 1.99820426
|
|
|
|
!MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.5
|
|
=====================
|
|
!MCSCF STATE 2.5 Energy -152.488404627140
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.76732556
|
|
One electron energy -356.81720207
|
|
Two electron energy 127.28385375
|
|
Virial ratio 1.99817421
|
|
|
|
!MCSCF STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.8
|
|
=====================
|
|
!MCSCF STATE 1.8 Energy -152.488404627140
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.76732556
|
|
One electron energy -356.81720207
|
|
Two electron energy 127.28385375
|
|
Virial ratio 1.99817421
|
|
|
|
!MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
Expectation values for two-electron operators:
|
|
|
|
!MCSCF expec <1.1|LZLZ|1.1> -0.000000000000
|
|
!MCSCF expec <1.5|LZLZ|1.5> -0.000000000000
|
|
!MCSCF expec <2.5|LZLZ|2.5> 4.000000000000
|
|
!MCSCF expec <1.8|LZLZ|1.8> 4.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.25078 1 1 s 0.99393
|
|
2.1 2.00000 -11.23629 3 1 s 0.99304
|
|
3.1 2.00000 -1.08206 1 2 s 0.82975 1 4 s -0.66424 1 5 s -0.31516 3 2 s 0.54845
|
|
3 4 s 0.43082 3 1 pz -0.25380
|
|
4.1 2.00000 -0.83643 1 2 s -0.42049 1 4 s -0.47004 1 1 pz 0.67131 1 3 pz -0.34845
|
|
3 2 s 0.60247 3 4 s 0.37339 5 1 s 0.39220
|
|
5.1 2.00000 -0.69323 1 1 pz -0.60460 3 1 pz 0.69779 5 1 s 0.67387 5 3 s -0.33912
|
|
1.2 1.93471 -0.46966 1 1 px 0.71388 3 1 px 0.50080
|
|
2.2 0.38277 0.08639 1 1 px -0.58024 3 1 px 0.83903
|
|
1.3 1.93471 -0.46966 1 1 py 0.71388 3 1 py 0.50080
|
|
2.3 0.38277 0.08639 1 1 py -0.58024 3 1 py 0.83903
|
|
1.5 2.00000 -11.24950 1 1 s 0.99162
|
|
2.5 2.00000 -11.23627 3 1 s -0.99259
|
|
3.5 2.00000 -1.01519 1 2 s 0.57125 1 5 s -0.25708 1 1 pz 0.41225 3 2 s 0.75355
|
|
3 4 s -0.39151 3 1 pz -0.28816
|
|
4.5 2.00000 -0.72198 1 2 s -0.33612 1 3 pz -0.75371 3 2 s 0.31908 3 4 s 1.09079
|
|
3 5 s 0.30344 3 1 pz 0.65738 3 3 pz -0.36091 5 1 s 0.75837
|
|
5 3 s -0.32798
|
|
1.6 1.62627 -0.31706 1 1 px 0.54634 3 1 px 0.73142
|
|
2.6 0.05625 0.41394 1 1 px -1.16056 1 3 px -0.29918 3 1 px 0.80877
|
|
1.7 1.62627 -0.31706 1 1 py 0.54634 3 1 py 0.73142
|
|
2.7 0.05625 0.41394 1 1 py -1.16056 1 3 py -0.29918 3 1 py 0.80877
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 20 20 20 0.93233687
|
|
20 22 20 00 -0.11620854
|
|
22 20 00 20 -0.11620854
|
|
2b 2a a0 b0 -0.07512458
|
|
2a 2b b0 a0 -0.07512458
|
|
20 ab 20 ba 0.06733617
|
|
20 ba 20 ab 0.06733617
|
|
ba 20 ab 20 0.06733617
|
|
ab 20 ba 20 0.06733617
|
|
20 02 20 20 -0.06262672
|
|
02 20 20 20 -0.06262672
|
|
|
|
Energy: -152.68233375
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
20 2a 20 a0 0.64599012 -0.65516348
|
|
2a 20 a0 20 0.64599012 0.65516348
|
|
a0 20 2a 20 -0.16812170 -0.14148072
|
|
20 a0 20 2a -0.16812170 0.14148072
|
|
2a 22 a0 00 -0.10199800 -0.07941730
|
|
22 2a 00 a0 -0.10199800 0.07941730
|
|
a2 20 a0 20 0.04945396 0.05903780
|
|
20 a2 20 a0 0.04945396 -0.05903780
|
|
2a ba a0 ab 0.05838737 0.04458752
|
|
ba 2a ab a0 0.05838737 -0.04458752
|
|
a2 20 0a 20 0.05504292 0.05120701
|
|
20 a2 20 0a 0.05504292 -0.05120701
|
|
02 2a 20 a0 -0.04717172 0.05354161
|
|
2a 02 a0 20 -0.04717172 -0.05354161
|
|
2a ab a0 ba 0.05212854 0.04768007
|
|
ab 2a ba a0 0.05212854 -0.04768007
|
|
2a aa b0 20 -0.03107264 0.05085660
|
|
aa 2a 20 b0 -0.03107264 -0.05085660
|
|
|
|
Energy: -152.51981909 -152.48840463
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
2a 20 20 a0 0.65516348
|
|
20 2a a0 20 0.65516348
|
|
20 a0 2a 20 -0.14148071
|
|
a0 20 20 2a -0.14148071
|
|
22 2a a0 00 -0.07941730
|
|
2a 22 00 a0 -0.07941730
|
|
2a 02 20 a0 -0.05566527
|
|
02 2a a0 20 -0.05566527
|
|
2a aa 20 b0 0.05085659
|
|
aa 2a b0 20 0.05085659
|
|
22 a0 a0 20 0.05063801
|
|
a0 22 20 a0 0.05063801
|
|
|
|
Energy: -152.48840463
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 16.82 2.92 13.70 0.02
|
|
REAL TIME * 19.75 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.34 sec, npass= 1 Memory used: 0.74 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.68233375
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.98D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 2399800
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 2902441
|
|
Total number of uncontracted configurations: 206819184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.14D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55842703
|
|
Zeroth-order valence energy: -11.82002862
|
|
Zeroth-order total energy: -104.33351195
|
|
First-order energy: -48.34882180
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04438570 -0.01331571 -152.69564946 -0.01331571 -0.43418263 0.44D-01 0.78D-01 1.71
|
|
2 1 1 1.12296352 -0.47254065 -153.15487440 -0.45922494 0.00084400 0.87D-04 0.13D-03 3.04
|
|
3 1 1 1.12248323 -0.47298689 -153.15532064 -0.00044624 -0.00041125 0.10D-05 0.41D-06 4.36
|
|
4 1 1 1.12258245 -0.47301991 -153.15535366 -0.00003301 0.00000492 0.60D-08 0.57D-08 5.68
|
|
5 1 1 1.12258207 -0.47301982 -153.15535357 0.00000008 -0.00000219 0.74D-10 0.62D-10 6.99
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.12258207 -0.43624520 -153.11857895
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00436565 0.00190390
|
|
Space S -0.11914631 0.04381121
|
|
Space P -0.31273325 0.07686695
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.0%
|
|
S 20.7% 15.9%
|
|
P 0.6% 35.8% 0.9%
|
|
|
|
Initialization: 11.2%
|
|
Other: 5.0%
|
|
|
|
Total CPU: 7.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00190390 gnorms= 0.04381121 gnormp= 0.07686695 gnorm= 1.12258207
|
|
ecorri= -0.00436565 ecorrs= -0.11914631 ecorrp= -0.31273325 ecorr= -0.47301982
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9323368
|
|
2222220220020 -0.1162078
|
|
2222022222000 -0.1162078
|
|
2222/2\22/0\0 0.1013573
|
|
222/\2022/\20 -0.0882404
|
|
22220/\2220/\ -0.0882404
|
|
2222/2/22\0\0 0.0846833
|
|
22220//2220\\ -0.0804228
|
|
222//2022\\20 -0.0804228
|
|
22220/\22/\20 -0.0760381
|
|
222/\202220/\ -0.0760380
|
|
222/\/\222020 -0.0708624
|
|
2220220222020 -0.0626271
|
|
2222002222020 -0.0626271
|
|
222202022/\/\ -0.0540120
|
|
|
|
|
|
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 0.00190390 -0.00436563 0.46355254
|
|
Singles 0.04381121 -0.11914633 -0.25838024
|
|
Pairs 0.07686695 -0.31273327 -0.67819213
|
|
Total 1.12258207 -0.43624523 -0.47301982
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.68233375
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.84363107
|
|
One electron energy -356.84736201
|
|
Two electron energy 126.64706475
|
|
Virial quotient -1.00203949
|
|
Correlation energy -0.47301982
|
|
!RSPT2 STATE 1.1 Energy -153.155353570661
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -153.123040210912
|
|
|
|
Correlation energy -0.49472950
|
|
!RSPT3 STATE 1.1 Energy -153.177063248434
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 62.48 45.67 2.92 13.70 0.02
|
|
REAL TIME * 66.71 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 5 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 272 conf 592 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 20941 conf 168066 CSFs
|
|
N-2 el internal: 9664 conf 124460 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
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: 18
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -152.48840463
|
|
1 -152.51981909
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 168066
|
|
|
|
Number of internal configurations: 13992
|
|
Number of singly external configurations: 4319894
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 4827779
|
|
Total number of uncontracted configurations: 390312710
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.71D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55842703
|
|
Zeroth-order valence energy: -11.27363688
|
|
Zeroth-order total energy: -103.78712021
|
|
First-order energy: -48.70128442
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.28 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.06197008 -0.01859102 -152.50699565 -0.01859102 -0.45855949 0.62D-01 0.81D-01 3.46
|
|
2 1 2 1.14317492 -0.50287185 -152.99127648 -0.48428083 0.00077307 0.12D-03 0.16D-03 5.92
|
|
3 1 2 1.14297326 -0.50345041 -152.99185503 -0.00057855 -0.00044256 0.20D-05 0.72D-06 8.38
|
|
4 1 2 1.14309615 -0.50349169 -152.99189632 -0.00004128 0.00000682 0.17D-07 0.18D-07 10.85
|
|
5 1 2 1.14309703 -0.50349201 -152.99189664 -0.00000032 -0.00000301 0.49D-09 0.19D-09 13.32
|
|
6 1 2 1.14309818 -0.50349235 -152.99189698 -0.00000034 0.00000008 0.68D-11 0.78D-11 15.76
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.14309818 -0.46056290 -152.94896752
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00378743 0.00170374
|
|
Space S -0.13899975 0.06120165
|
|
Space P -0.31777571 0.08019280
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 16.4%
|
|
S 17.6% 31.2%
|
|
P 0.3% 26.9% 0.5%
|
|
|
|
Initialization: 3.2%
|
|
Other: 3.9%
|
|
|
|
Total CPU: 15.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00170374 gnorms= 0.06120165 gnormp= 0.08019280 gnorm= 1.14309818
|
|
ecorri= -0.00378743 ecorrs= -0.13899975 ecorrp= -0.31777571 ecorr= -0.50349235
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2022/020 0.6551636
|
|
222202/2220/0 -0.6551635
|
|
222/020222/20 -0.1414806
|
|
22220/022202/ 0.1414806
|
|
222222/2200/0 0.0794180
|
|
2222/2222/000 -0.0794168
|
|
22220/22220/0 -0.0590378
|
|
222/22022/020 0.0590378
|
|
2222///22\020 0.0587241
|
|
222//2/2220\0 -0.0587237
|
|
2222/0222/020 -0.0535420
|
|
222022/2220/0 0.0535411
|
|
222/220220/20 0.0512069
|
|
22220/222200/ -0.0512068
|
|
222//2/22\\/0 0.0503161
|
|
2222///22/0\\ -0.0503141
|
|
|
|
|
|
RESULTS FOR STATE 2.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00170374 -0.00378743 0.49521137
|
|
Singles 0.06120165 -0.13899973 -0.30391205
|
|
Pairs 0.08019280 -0.31777568 -0.69479167
|
|
Total 1.14309818 -0.46056284 -0.50349235
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.48840463
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 153.03958252
|
|
One electron energy -356.48327734
|
|
Two electron energy 126.44643666
|
|
Virial quotient -0.99968841
|
|
Correlation energy -0.50349235
|
|
!RSPT2 STATE 2.5 Energy -152.991896978048
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.5|H|2.5> -152.937117994105
|
|
|
|
Correlation energy -0.51292342
|
|
!RSPT3 STATE 2.5 Energy -153.001328046137
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 164.52 102.03 45.67 2.92 13.70 0.02
|
|
REAL TIME * 171.03 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 8 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 272 conf 592 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 20941 conf 168066 CSFs
|
|
N-2 el internal: 9664 conf 124460 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.48840463
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 168066
|
|
|
|
Number of internal configurations: 14112
|
|
Number of singly external configurations: 4316960
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 4824965
|
|
Total number of uncontracted configurations: 390331016
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.71D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55842703
|
|
Zeroth-order valence energy: -11.27363703
|
|
Zeroth-order total energy: -103.78712035
|
|
First-order energy: -48.70128427
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5356010 words, CPU-Time: 0.29 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.06197007 -0.01859102 -152.50699565 -0.01859102 -0.45855947 0.62D-01 0.81D-01 2.13
|
|
2 1 1 1.14317493 -0.50287184 -152.99127647 -0.48428082 0.00077307 0.12D-03 0.16D-03 4.60
|
|
3 1 1 1.14297329 -0.50345044 -152.99185507 -0.00057860 -0.00044256 0.20D-05 0.72D-06 7.07
|
|
4 1 1 1.14309618 -0.50349172 -152.99189635 -0.00004128 0.00000682 0.17D-07 0.18D-07 9.53
|
|
5 1 1 1.14309707 -0.50349204 -152.99189667 -0.00000032 -0.00000301 0.49D-09 0.19D-09 11.98
|
|
6 1 1 1.14309822 -0.50349239 -152.99189701 -0.00000034 0.00000008 0.68D-11 0.78D-11 14.43
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.14309822 -0.46056292 -152.94896755
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00378747 0.00170377
|
|
Space S -0.13899974 0.06120165
|
|
Space P -0.31777571 0.08019280
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.8%
|
|
S 19.3% 34.2%
|
|
P 0.3% 29.2% 0.5%
|
|
|
|
Initialization: 3.4%
|
|
Other: 4.3%
|
|
|
|
Total CPU: 14.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00170377 gnorms= 0.06120165 gnormp= 0.08019280 gnorm= 1.14309822
|
|
ecorri= -0.00378747 ecorrs= -0.13899974 ecorrp= -0.31777571 ecorr= -0.50349239
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/22/020 0.6551721
|
|
2222/202220/0 0.6551549
|
|
222/02022202/ -0.1414821
|
|
22220/0222/20 -0.1414791
|
|
2222/222200/0 -0.0794193
|
|
222222/22/000 -0.0794172
|
|
222//2/22\020 0.0587250
|
|
2222///2220\0 0.0587229
|
|
222022/22/020 -0.0556658
|
|
2222/022220/0 -0.0556637
|
|
2222/2022\//0 -0.0527555
|
|
222/\2/22/0/\ -0.0527255
|
|
222/0222220/0 0.0506384
|
|
22222/022/020 0.0506372
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00170377 -0.00378747 0.49521132
|
|
Singles 0.06120165 -0.13899972 -0.30391202
|
|
Pairs 0.08019280 -0.31777568 -0.69479169
|
|
Total 1.14309822 -0.46056287 -0.50349239
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.48840463
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 153.03958145
|
|
One electron energy -356.48327504
|
|
Two electron energy 126.44643433
|
|
Virial quotient -0.99968842
|
|
Correlation energy -0.50349239
|
|
!RSPT2 STATE 1.8 Energy -152.991897013189
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -152.937117678184
|
|
|
|
Correlation energy -0.51292307
|
|
!RSPT3 STATE 1.8 Energy -153.001327700623
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 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 * 265.17 100.65 102.03 45.67 2.92 13.70 0.02
|
|
REAL TIME * 273.98 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.68233375
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.98D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 2399800
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 2902441
|
|
Total number of uncontracted configurations: 206819184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.14D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55842703
|
|
Zeroth-order valence energy: -7.45245007
|
|
Zeroth-order total energy: -99.96593340
|
|
First-order energy: -52.71640035
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04229582 -0.01268875 -152.69502249 -0.01268875 -0.43079805 0.42D-01 0.77D-01 1.29
|
|
2 1 1 1.11986945 -0.46822302 -153.15055677 -0.45553427 0.00081568 0.76D-04 0.12D-03 2.62
|
|
3 1 1 1.11940171 -0.46864543 -153.15097918 -0.00042241 -0.00039337 0.88D-06 0.36D-06 3.94
|
|
4 1 1 1.11949304 -0.46867583 -153.15100957 -0.00003039 0.00000455 0.46D-08 0.50D-08 5.26
|
|
5 1 1 1.11949281 -0.46867578 -153.15100953 0.00000004 -0.00000203 0.59D-10 0.45D-10 6.57
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.11949281 -0.43282794 -153.11516169
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00426274 0.00180092
|
|
Space S -0.11712123 0.04177108
|
|
Space P -0.31144397 0.07592080
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.7%
|
|
S 22.5% 16.9%
|
|
P 0.6% 37.9% 0.6%
|
|
|
|
Initialization: 5.5%
|
|
Other: 5.3%
|
|
|
|
Total CPU: 6.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00180092 gnorms= 0.04177108 gnormp= 0.07592080 gnorm= 1.11949281
|
|
ecorri= -0.00426274 ecorrs= -0.11712123 ecorrp= -0.31144397 ecorr= -0.46867578
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9323368
|
|
2222220220020 -0.1162078
|
|
2222022222000 -0.1162078
|
|
2222/2\22/0\0 0.1013573
|
|
222/\2022/\20 -0.0882404
|
|
22220/\2220/\ -0.0882404
|
|
2222/2/22\0\0 0.0846833
|
|
22220//2220\\ -0.0804228
|
|
222//2022\\20 -0.0804228
|
|
22220/\22/\20 -0.0760381
|
|
222/\202220/\ -0.0760380
|
|
222/\/\222020 -0.0708624
|
|
2220220222020 -0.0626271
|
|
2222002222020 -0.0626271
|
|
222202022/\/\ -0.0540120
|
|
|
|
|
|
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 0.00180092 -0.00426273 0.45944423
|
|
Singles 0.04177108 -0.11712124 -0.25364299
|
|
Pairs 0.07592080 -0.31144399 -0.67447702
|
|
Total 1.11949281 -0.43282796 -0.46867578
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.68233375
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.83866123
|
|
One electron energy -356.85070672
|
|
Two electron energy 126.65475350
|
|
Virial quotient -1.00204365
|
|
Correlation energy -0.46867578
|
|
!RSPT2 STATE 1.1 Energy -153.151009528523
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -153.124230034943
|
|
|
|
Correlation energy -0.49470000
|
|
!RSPT3 STATE 1.1 Energy -153.177033747425
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 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 * 310.42 45.25 100.65 102.03 45.67 2.92 13.70 0.02
|
|
REAL TIME * 320.42 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 5 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 272 conf 592 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 20941 conf 168066 CSFs
|
|
N-2 el internal: 9664 conf 124460 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
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: 18
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -152.48840463
|
|
1 -152.51981909
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 168066
|
|
|
|
Number of internal configurations: 13992
|
|
Number of singly external configurations: 4319894
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 4827779
|
|
Total number of uncontracted configurations: 390312710
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.71D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55842703
|
|
Zeroth-order valence energy: -7.22443575
|
|
Zeroth-order total energy: -99.73791908
|
|
First-order energy: -52.75048555
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.29 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.05001965 -0.01500590 -152.50341052 -0.01500590 -0.44510801 0.50D-01 0.77D-01 3.45
|
|
2 1 2 1.12817484 -0.48502615 -152.97343078 -0.47002025 0.00069310 0.80D-04 0.12D-03 5.91
|
|
3 1 2 1.12795368 -0.48549601 -152.97390064 -0.00046986 -0.00036822 0.97D-06 0.40D-06 8.38
|
|
4 1 2 1.12805178 -0.48552848 -152.97393311 -0.00003247 0.00000416 0.53D-08 0.66D-08 10.83
|
|
5 1 2 1.12805240 -0.48552866 -152.97393329 -0.00000018 -0.00000203 0.98D-10 0.52D-10 13.27
|
|
6 1 2 1.12805313 -0.48552887 -152.97393350 -0.00000021 0.00000003 0.10D-11 0.10D-11 15.72
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.12805313 -0.44711294 -152.93551756
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00359063 0.00151366
|
|
Space S -0.13019817 0.04953419
|
|
Space P -0.31332413 0.07700527
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 16.5%
|
|
S 17.6% 31.2%
|
|
P 0.3% 26.8% 0.4%
|
|
|
|
Initialization: 3.1%
|
|
Other: 4.0%
|
|
|
|
Total CPU: 15.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00151366 gnorms= 0.04953419 gnormp= 0.07700527 gnorm= 1.12805313
|
|
ecorri= -0.00359063 ecorrs= -0.13019817 ecorrp= -0.31332413 ecorr= -0.48552887
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2022/020 0.6551636
|
|
222202/2220/0 -0.6551635
|
|
222/020222/20 -0.1414806
|
|
22220/022202/ 0.1414806
|
|
222222/2200/0 0.0794180
|
|
2222/2222/000 -0.0794168
|
|
22220/22220/0 -0.0590378
|
|
222/22022/020 0.0590378
|
|
2222///22\020 0.0587241
|
|
222//2/2220\0 -0.0587237
|
|
2222/0222/020 -0.0535420
|
|
222022/2220/0 0.0535411
|
|
222/220220/20 0.0512069
|
|
22220/222200/ -0.0512068
|
|
222//2/22\\/0 0.0503161
|
|
2222///22/0\\ -0.0503141
|
|
|
|
|
|
RESULTS FOR STATE 2.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00151366 -0.00359063 0.47773058
|
|
Singles 0.04953419 -0.13019816 -0.28276959
|
|
Pairs 0.07700527 -0.31332412 -0.68048986
|
|
Total 1.12805313 -0.44711291 -0.48552887
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.48840463
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 153.05330949
|
|
One electron energy -356.55041321
|
|
Two electron energy 126.53153601
|
|
Virial quotient -0.99948138
|
|
Correlation energy -0.48552887
|
|
!RSPT2 STATE 2.5 Energy -152.973933500338
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.5|H|2.5> -152.940458053959
|
|
|
|
Correlation energy -0.50994028
|
|
!RSPT3 STATE 2.5 Energy -152.998344905715
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 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 * 412.43 102.01 45.25 100.65 102.03 45.67 2.92 13.70 0.02
|
|
REAL TIME * 424.72 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 8 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 272 conf 592 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 20941 conf 168066 CSFs
|
|
N-2 el internal: 9664 conf 124460 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.48840463
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 168066
|
|
|
|
Number of internal configurations: 14112
|
|
Number of singly external configurations: 4316960
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 4824965
|
|
Total number of uncontracted configurations: 390331016
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.71D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55842703
|
|
Zeroth-order valence energy: -7.22443592
|
|
Zeroth-order total energy: -99.73791925
|
|
First-order energy: -52.75048538
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5356010 words, CPU-Time: 0.29 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.05001964 -0.01500589 -152.50341052 -0.01500589 -0.44510799 0.50D-01 0.77D-01 2.13
|
|
2 1 1 1.12817484 -0.48502614 -152.97343076 -0.47002024 0.00069310 0.80D-04 0.12D-03 4.61
|
|
3 1 1 1.12795372 -0.48549605 -152.97390068 -0.00046991 -0.00036822 0.97D-06 0.40D-06 7.08
|
|
4 1 1 1.12805182 -0.48552852 -152.97393315 -0.00003247 0.00000416 0.53D-08 0.66D-08 9.55
|
|
5 1 1 1.12805243 -0.48552870 -152.97393333 -0.00000018 -0.00000203 0.98D-10 0.52D-10 12.01
|
|
6 1 1 1.12805317 -0.48552891 -152.97393354 -0.00000021 0.00000003 0.10D-11 0.10D-11 14.47
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12805317 -0.44711296 -152.93551759
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00359067 0.00151369
|
|
Space S -0.13019816 0.04953420
|
|
Space P -0.31332414 0.07700527
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.7%
|
|
S 19.1% 34.2%
|
|
P 0.3% 29.4% 0.4%
|
|
|
|
Initialization: 3.5%
|
|
Other: 4.4%
|
|
|
|
Total CPU: 14.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00151369 gnorms= 0.04953420 gnormp= 0.07700527 gnorm= 1.12805317
|
|
ecorri= -0.00359067 ecorrs= -0.13019816 ecorrp= -0.31332414 ecorr= -0.48552891
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/22/020 0.6551721
|
|
2222/202220/0 0.6551549
|
|
222/02022202/ -0.1414821
|
|
22220/0222/20 -0.1414791
|
|
2222/222200/0 -0.0794193
|
|
222222/22/000 -0.0794172
|
|
222//2/22\020 0.0587250
|
|
2222///2220\0 0.0587229
|
|
222022/22/020 -0.0556658
|
|
2222/022220/0 -0.0556637
|
|
2222/2022\//0 -0.0527555
|
|
222/\2/22/0/\ -0.0527255
|
|
222/0222220/0 0.0506384
|
|
22222/022/020 0.0506372
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00151369 -0.00359067 0.47773053
|
|
Singles 0.04953420 -0.13019815 -0.28276956
|
|
Pairs 0.07700527 -0.31332412 -0.68048988
|
|
Total 1.12805317 -0.44711293 -0.48552891
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.48840463
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 153.05330839
|
|
One electron energy -356.55041088
|
|
Two electron energy 126.53153365
|
|
Virial quotient -0.99948139
|
|
Correlation energy -0.48552891
|
|
!RSPT2 STATE 1.8 Energy -152.973933538980
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -152.940457816145
|
|
|
|
Correlation energy -0.50994003
|
|
!RSPT3 STATE 1.8 Energy -152.998344655050
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.43 500 610 700 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 * 513.17 100.73 102.01 45.25 100.65 102.03 45.67 2.92 13.70 0.02
|
|
REAL TIME * 527.68 SEC
|
|
DISK USED * 876.91 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -152.998344655050
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-152.99834466 -152.99834491 -153.17703375 -153.00132770 -153.00132805 -153.17706325 -152.48840463
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|