1299 lines
56 KiB
Plaintext
1299 lines
56 KiB
Plaintext
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Working directory : /state/partition2/1196889/molpro.zp2fnlLXC7/
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Global scratch directory : /state/partition2/1196889/molpro.zp2fnlLXC7/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196889/molpro.zp2fnlLXC7/
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id : irsamc
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Nodes nprocs
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compute-12-3.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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***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A1'(pi,pi*) calculation addi
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memory,2000,m
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file,2,triaz_sa2cas9_avtz_3a1p.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 -2.11414732 -1.22060353
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C 0.00000000 0.00000000 2.44120705
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C 0.00000000 2.11414732 -1.22060353
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N 0.00000000 -2.24624733 1.29687150
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N 0.00000000 2.24624733 1.29687150
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N 0.00000000 0.00000000 -2.59374300
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H 0.00000000 3.88296710 -2.24183210
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H 0.00000000 -3.88296710 -2.24183210
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H 0.00000000 0.00000000 4.48366420}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,6,7,3
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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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canonical
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print,orbitals,civector}
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{RS3,shift=0.3,maxiti=200
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wf,42,1,0}
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{RS3,shift=0.3,maxiti=200
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wf,42,1,2}
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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25,maxiti=200
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wf,42,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.07 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 * triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A1'(pi,pi*) calcul
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64 bit serial version DATE: 28-Jan-22 TIME: 17:35:22
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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 triaz_sa2cas9_avtz_3a1p.wfu assigned. Implementation=df Size= 20.24 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.00000001 0.00000019
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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 = 1.40000000
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_EHOMO = -0.43544141
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_LUMO = 2.40000000
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_ELUMO = 0.09798034
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_ENERGY(1:2) = -278.87796106 -278.71391568
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 212.10772655
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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 = 02-Dec-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/TRIAZINE/molpro.xml
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_PGROUP = C2v
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_TIME = 10:04:00
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 0.00000001 0.00000001
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -0.00000006 -0.00000006
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.00
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REAL TIME * 0.16 SEC
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DISK USED * 31.73 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 -2.114147320 -1.220603530
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2 C 6.00 0.000000000 2.114147320 -1.220603530
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3 C 6.00 0.000000000 0.000000000 2.441207050
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4 N 7.00 0.000000000 -2.246247330 1.296871500
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5 N 7.00 0.000000000 2.246247330 1.296871500
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6 N 7.00 0.000000000 0.000000000 -2.593743000
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7 H 1.00 0.000000000 3.882967100 -2.241832100
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8 H 1.00 0.000000000 -3.882967100 -2.241832100
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9 H 1.00 0.000000000 0.000000000 4.483664200
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Bond lengths in Bohr (Angstrom)
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1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495
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( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202)
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2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150
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( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778)
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Bond angles
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1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776
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4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776
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5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 483
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NUMBER OF SYMMETRY AOS: 423
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NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 )
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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: 27 ( 12A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 212.10772655
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Eigenvalues of metric
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1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03
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2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01
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3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03
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4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01
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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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2545.156 MB (compressed) written to integral file ( 59.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.68 SEC, REAL TIME: 11.60 SEC
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SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.03 SEC, REAL TIME: 6.61 SEC
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FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 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 2190.55 500 700 610 900 950 970 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 20.24 500 610 700 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 * 37.60 37.49 0.00
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REAL TIME * 44.32 SEC
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DISK USED * 7.44 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: 9 ( 0 6 0 3 )
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Number of external orbitals: 318 ( 114 60 96 48 )
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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: 1292 (3560 determinants, 7056 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: 1
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Number of CSFs: 1692 (2268 determinants, 4536 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2430 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 504 active/virtual )
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Total number of variables: 8258
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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 21 49 0 -278.79593837 -278.79593837 -0.00000000 0.00002332 0.00000001 0.00000006 0.65E-05 6.33
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.12E-07)
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Final energy: -278.79593837
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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 4 1 s -0.57665 6 1 s 0.81546
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2.1 2.00000 0.00000 4 1 s 0.81570 6 1 s 0.57682
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3.1 2.00000 0.00000 1 1 s -0.57762 3 1 s 0.81718
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4.1 2.00000 0.00000 1 1 s 0.81715 3 1 s 0.57760
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5.1 2.00000 0.00000 1 2 s 0.47118 3 2 s 0.33317 4 2 s 0.54622 6 2 s 0.38624
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6.1 2.00000 0.00000 1 2 s 0.26993 3 2 s -0.38173 4 2 s -0.44832 6 2 s 0.63402
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7.1 2.00000 0.00000 1 2 s -0.38776 1 1 pz -0.29261 3 2 s 0.54837 4 1 pz 0.41039
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6 2 s 0.27353 9 1 s 0.30298
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8.1 2.00000 0.00000 1 1 pz 0.25239 1 1 py 0.43715 3 1 pz -0.35693 7 1 s -0.55324
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7 3 s 0.27090 9 1 s -0.39120
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9.1 2.00000 0.00000 1 1 pz 0.29940 1 1 py 0.28272 3 1 pz 0.55797 4 1 py -0.35667
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6 1 pz 0.28623 7 1 s -0.38762 9 1 s 0.54818 9 3 s -0.33865
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10.1 2.00000 0.00000 1 2 s 0.35452 3 2 s 0.25068 4 2 s -0.50100 4 1 py 0.42120
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6 2 s -0.35426 6 1 pz 0.34391 7 1 s 0.33364
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11.1 2.00000 0.00000 1 1 pz 0.37100 4 1 pz -0.50321 6 1 pz -0.64198 9 1 s 0.25740
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1.2 1.00000 0.00000 1 1 px 0.45535 3 1 px 0.32198 4 1 px 0.48184 6 1 px 0.34071
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2.2 1.00000 0.00000 1 1 px 0.33114 3 1 px -0.46830 4 1 px -0.38819 6 1 px 0.54899
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3.2 1.00000 0.00000 1 1 px -0.47742 3 1 px 0.67517 4 1 px -0.40809 6 1 px 0.57712
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4.2 1.00000 0.00000 1 1 px -0.72123 3 1 px -0.50999 4 1 px 0.80039 6 1 px 0.56596
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5.2 1.00000 0.00000 1 1 px -0.80428 3 1 px -0.56871 4 1 px -0.61985 4 3 px 0.83211
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6 1 px -0.43830 6 3 px 0.58839
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6.2 1.00000 0.00000 3 1 px 0.26786 4 1 px 0.68878 4 3 px -0.57424 6 1 px -0.97408
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6 3 px 0.81210
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1.3 2.00000 0.00000 4 1 s 0.99875
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2.3 2.00000 0.00000 1 1 s 1.00072
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3.3 2.00000 0.00000 1 2 s 0.46753 3 1 py -0.25824 4 2 s 0.77652
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4.3 2.00000 0.00000 1 2 s -0.67161 3 1 py -0.30221 4 2 s 0.33500 6 1 py 0.38830
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7 1 s 0.37108
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5.3 2.00000 0.00000 1 1 py 0.29328 1 1 pz -0.50798 3 1 py -0.41477 4 1 py 0.29302
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4 1 pz 0.50752 6 1 py -0.41439
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6.3 2.00000 0.00000 1 1 py 0.62586 1 1 pz 0.28272 4 1 pz -0.35667 6 1 py -0.29621
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7 1 s 0.67138 7 3 s -0.41475
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7.3 2.00000 0.00000 3 1 py -0.31385 4 2 s -0.27181 4 1 py 0.77300 6 1 py 0.26044
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7 1 s -0.31525
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1.4 1.00000 0.00000 1 1 px 0.57354 4 1 px 0.67237
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2.4 1.00000 0.00000 1 1 px 0.82691 4 1 px -0.70683
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3.4 1.00000 0.00000 1 1 px 0.32806 4 1 px 1.19300 4 3 px -0.99461
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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220000 200 0.94017036
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220000 020 -0.13691938
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202000 200 -0.13691938
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2bb000 aa0 0.08884635
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2aa000 bb0 0.08884635
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2ab000 ab0 -0.07571797
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2ba000 ba0 -0.07571797
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baab00 200 -0.06256213
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abba00 200 -0.06256213
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a20a00 bb0 0.06256213
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b20b00 aa0 0.06256213
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Energy: -278.87796107
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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220000 aa0 0.65493118
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2aa000 200 -0.65493115
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a20a00 200 -0.19920633
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202000 aa0 -0.11981984
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2aa000 020 0.11981984
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baab00 aa0 -0.07806435
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abba00 aa0 -0.06590265
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aaaa00 bb0 -0.06590265
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a20a00 020 0.06573065
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a02a00 200 0.06573065
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20aa00 200 0.05855047
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2a0a00 ba0 -0.05855046
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22aa00 000 -0.05855046
|
|
2b0a00 aa0 0.05855046
|
|
aa2000 200 0.05291168
|
|
a2a000 ab0 -0.05291168
|
|
aa0000 220 -0.05291167
|
|
a2b000 aa0 0.05291167
|
|
|
|
Energy: -278.71391568
|
|
|
|
|
|
Results for state 1.1 Singlet
|
|
=============================
|
|
!MCSCF STATE 1.1 Singlet Energy -278.877961066097
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.49571997
|
|
One electron energy -797.50357201
|
|
Two electron energy 306.51788439
|
|
Virial ratio 2.00137252
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00000001
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -278.713915676599
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.04948774
|
|
One electron energy -797.45358956
|
|
Two electron energy 306.63194733
|
|
Virial ratio 1.99879745
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.00000001
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000003
|
|
|
|
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 Triplet|DMZ|1.1 Triplet> 0.000000012818 au = 0.000000032577 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59308 4 1 s -0.57665 6 1 s 0.81546
|
|
2.1 2.00000 -15.59305 4 1 s 0.81570 6 1 s 0.57682
|
|
3.1 2.00000 -11.31193 1 1 s -0.57773 3 1 s 0.81711
|
|
4.1 2.00000 -11.31191 1 1 s 0.81707 3 1 s 0.57771
|
|
5.1 2.00000 -1.36362 1 2 s 0.47118 3 2 s 0.33317 4 2 s 0.54622 6 2 s 0.38624
|
|
6.1 2.00000 -1.21587 1 2 s 0.26993 3 2 s -0.38173 4 2 s -0.44832 6 2 s 0.63402
|
|
7.1 2.00000 -0.92834 1 2 s -0.38776 1 1 pz -0.29261 3 2 s 0.54837 4 1 pz 0.41039
|
|
6 2 s 0.27353 9 1 s 0.30298
|
|
8.1 2.00000 -0.75323 1 1 pz 0.25239 1 1 py 0.43715 3 1 pz -0.35693 7 1 s -0.55324
|
|
7 3 s 0.27090 9 1 s -0.39120
|
|
9.1 2.00000 -0.60782 1 1 pz 0.29940 1 1 py 0.28272 3 1 pz 0.55797 4 1 py -0.35667
|
|
6 1 pz 0.28623 7 1 s -0.38762 9 1 s 0.54818 9 3 s -0.33865
|
|
10.1 2.00000 -0.58203 1 2 s 0.35452 3 2 s 0.25068 4 2 s -0.50100 4 1 py 0.42120
|
|
6 2 s -0.35426 6 1 pz 0.34391 7 1 s 0.33364
|
|
11.1 2.00000 -0.44662 1 1 pz 0.37100 4 1 pz -0.50321 6 1 pz -0.64198 9 1 s 0.25740
|
|
1.2 1.92850 -0.58926 1 1 px 0.44618 3 1 px 0.31550 4 1 px 0.47492 6 1 px 0.33582
|
|
2.2 1.67979 -0.39826 1 1 px 0.31289 3 1 px -0.44249 4 1 px -0.38437 6 1 px 0.54358
|
|
3.2 0.31304 0.06715 1 1 px -0.50334 3 1 px 0.71184 4 1 px -0.32819 6 1 px 0.46413
|
|
4.2 0.06974 0.34838 1 1 px -0.75769 3 1 px -0.53577 4 1 px 0.77077 6 1 px 0.54502
|
|
5.2 0.00354 0.60780 1 1 px -0.77538 3 1 px -0.54828 4 1 px -0.66133 4 3 px 0.83405
|
|
6 1 px -0.46763 6 3 px 0.58977
|
|
6.2 0.00628 0.82480 4 1 px 0.73226 4 3 px -0.56916 6 1 px -1.03556 6 3 px 0.80492
|
|
1.3 2.00000 -15.59308 4 1 s 0.99875
|
|
2.3 2.00000 -11.31193 1 1 s 1.00072
|
|
3.3 2.00000 -1.21587 1 2 s 0.46753 3 1 py -0.25824 4 2 s 0.77652
|
|
4.3 2.00000 -0.92834 1 2 s -0.67161 3 1 py -0.30221 4 2 s 0.33500 6 1 py 0.38830
|
|
7 1 s 0.37108
|
|
5.3 2.00000 -0.74483 1 1 py 0.29328 1 1 pz -0.50798 3 1 py -0.41477 4 1 py 0.29302
|
|
4 1 pz 0.50752 6 1 py -0.41439
|
|
6.3 2.00000 -0.60782 1 1 py 0.62586 1 1 pz 0.28272 4 1 pz -0.35667 6 1 py -0.29621
|
|
7 1 s 0.67138 7 3 s -0.41475
|
|
7.3 2.00000 -0.44662 3 1 py -0.31385 4 2 s -0.27181 4 1 py 0.77300 6 1 py 0.26044
|
|
7 1 s -0.31525
|
|
1.4 1.67979 -0.39826 1 1 px 0.54193 4 1 px 0.66575
|
|
2.4 0.31304 0.06715 1 1 px 0.87182 4 1 px -0.56844
|
|
3.4 0.00628 0.82480 1 1 px 0.25807 4 1 px 1.26830 4 3 px -0.98582
|
|
|
|
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)
|
|
=======================================
|
|
|
|
220000 200 0.94021890
|
|
202000 200 -0.13306168
|
|
220000 020 -0.13306167
|
|
2bb000 aa0 0.08721344
|
|
2aa000 bb0 0.08721344
|
|
2ab000 ab0 -0.07632315
|
|
2ba000 ba0 -0.07632315
|
|
a20a00 bb0 0.06135970
|
|
b20b00 aa0 0.06135970
|
|
abba00 200 -0.06135970
|
|
baab00 200 -0.06135970
|
|
|
|
Energy: -278.87796107
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
220000 aa0 0.65016482
|
|
2aa000 200 -0.65016460
|
|
a20a00 200 -0.19765387
|
|
202000 aa0 -0.11494083
|
|
2aa000 020 0.11494082
|
|
baab00 aa0 -0.07670408
|
|
abba00 aa0 -0.06473470
|
|
aaaa00 bb0 -0.06473469
|
|
a20a00 020 0.06330232
|
|
a02a00 200 0.06330232
|
|
2b0a00 aa0 0.05879348
|
|
2a0a00 ba0 -0.05879346
|
|
22aa00 000 -0.05879344
|
|
20aa00 200 0.05879343
|
|
a2b000 aa0 0.05226813
|
|
a2a000 ab0 -0.05226812
|
|
aa0000 220 -0.05226810
|
|
aa2000 200 0.05226809
|
|
|
|
Energy: -278.71391568
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 48.66 11.06 37.49 0.00
|
|
REAL TIME * 56.34 SEC
|
|
DISK USED * 7.44 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.95 sec, npass= 1 Memory used: 7.34 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.87796107
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 68067612
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 74117525
|
|
Total number of uncontracted configurations: 8759895338
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-02 FXMAX= 0.76D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79944223
|
|
Zeroth-order valence energy: -22.47086566
|
|
Zeroth-order total energy: -146.16258133
|
|
First-order energy: -132.71537974
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.74 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07758927 -0.02327678 -278.90123785 -0.02327678 -0.88940449 0.78D-01 0.15D+00 180.44
|
|
2 1 1 1.23206197 -0.95987923 -279.83784029 -0.93660245 0.00200041 0.15D-03 0.43D-03 357.36
|
|
3 1 1 1.23184653 -0.96164342 -279.83960448 -0.00176419 -0.00148656 0.14D-04 0.27D-05 534.15
|
|
4 1 1 1.23196360 -0.96172122 -279.83968229 -0.00007780 0.00006364 0.12D-06 0.40D-06 709.06
|
|
5 1 1 1.23198089 -0.96172785 -279.83968892 -0.00000663 -0.00003638 0.19D-07 0.46D-08 880.77
|
|
6 1 1 1.23198373 -0.96172877 -279.83968983 -0.00000091 0.00000189 0.28D-09 0.73D-09 1051.24
|
|
7 1 1 1.23198460 -0.96172903 -279.83969009 -0.00000026 -0.00000123 0.42D-10 0.15D-10 1217.01
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23198460 -0.89213364 -279.77009471
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00775452 0.00339908
|
|
Space S -0.20930309 0.07640810
|
|
Space P -0.67507604 0.15217742
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 11.9%
|
|
S 9.8% 5.8%
|
|
P 0.0% 69.1% 0.1%
|
|
|
|
Initialization: 2.1%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1217.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00339908 gnorms= 0.07640810 gnormp= 0.15217742 gnorm= 1.23198460
|
|
ecorri= -0.00775452 ecorrs= -0.20930309 ecorrp= -0.67507604 ecorr= -0.96172903
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9402189
|
|
22222222//00022222\\0 0.1510582
|
|
222222222000022222020 -0.1330619
|
|
222222220200022222200 -0.1330613
|
|
2222222/20/0022222\\0 0.1062782
|
|
2222222/\/\0022222200 0.1058670
|
|
22222222/\00022222/\0 -0.0654328
|
|
|
|
|
|
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 0.00339908 -0.00775451 0.94501018
|
|
Singles 0.07640810 -0.20930309 -0.45126165
|
|
Pairs 0.15217742 -0.67507609 -1.45547755
|
|
Total 1.23198460 -0.89213369 -0.96172903
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.87796107
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.08984545
|
|
One electron energy -797.05535653
|
|
Two electron energy 305.10793989
|
|
Virial quotient -1.00268675
|
|
Correlation energy -0.96172903
|
|
!RSPT2 STATE 1.1 Energy -279.839690091577
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000063
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000161
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.672201740563
|
|
|
|
Correlation energy -0.97849240
|
|
!RSPT3 STATE 1.1 Energy -279.856453465011
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 8732.90 8684.23 11.06 37.49 0.00
|
|
REAL TIME * 8763.72 SEC
|
|
DISK USED * 7.44 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: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 724 conf 1692 CSFs
|
|
N elec internal: 254352 conf 1737450 CSFs
|
|
N-1 el internal: 194082 conf 2224914 CSFs
|
|
N-2 el internal: 67434 conf 1221294 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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 -278.71391568
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2224914
|
|
|
|
Number of internal configurations: 809484
|
|
Number of singly external configurations: 126493686
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 132895491
|
|
Total number of uncontracted configurations:16846625646
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-02 FXMAX= 0.76D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79944223
|
|
Zeroth-order valence energy: -21.73229457
|
|
Zeroth-order total energy: -145.42401025
|
|
First-order energy: -133.28990543
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 26.19 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.07885717 -0.02365715 -278.73757283 -0.02365715 -0.88619881 0.79D-01 0.16D+00 332.28
|
|
2 1 1 1.23699725 -0.95688669 -279.67080236 -0.93322953 0.00206316 0.19D-03 0.47D-03 553.76
|
|
3 1 1 1.23646854 -0.95864765 -279.67256332 -0.00176096 -0.00154272 0.17D-04 0.36D-05 793.16
|
|
4 1 1 1.23661185 -0.95873981 -279.67265548 -0.00009216 0.00007636 0.18D-06 0.59D-06 1037.09
|
|
5 1 1 1.23662574 -0.95874583 -279.67266151 -0.00000603 -0.00004269 0.35D-07 0.76D-08 1278.82
|
|
6 1 1 1.23662905 -0.95874692 -279.67266259 -0.00000108 0.00000257 0.54D-09 0.16D-08 1518.58
|
|
7 1 1 1.23662991 -0.95874718 -279.67266285 -0.00000026 -0.00000164 0.12D-09 0.32D-10 1759.55
|
|
8 1 1 1.23663005 -0.95874722 -279.67266290 -0.00000004 0.00000010 0.29D-11 0.73D-11 2006.74
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.23663005 -0.88775820 -279.60167388
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00715459 0.00327787
|
|
Space S -0.19837706 0.07752146
|
|
Space P -0.68222655 0.15583072
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 14.3%
|
|
S 10.7% 12.3%
|
|
P 0.0% 59.8% 0.1%
|
|
|
|
Initialization: 1.5%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 2006.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00327787 gnorms= 0.07752146 gnormp= 0.15583072 gnorm= 1.23663005
|
|
ecorri= -0.00715459 ecorrs= -0.19837706 ecorrp= -0.68222655 ecorr= -0.95874722
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222//00022222200 -0.6501681
|
|
222222222000022222//0 0.6501613
|
|
2222222/20/0022222200 -0.1976538
|
|
22222222//00022222020 0.1149412
|
|
222222220200022222//0 -0.1149404
|
|
2222222/\/\0022222//0 0.1056328
|
|
2222222////0022222\\0 -0.0835724
|
|
22222222/0/0022222\/0 -0.0720061
|
|
22222222/\00022222//0 -0.0667409
|
|
2222222/02/0022222200 0.0633026
|
|
2222222/20/0022222020 0.0633024
|
|
2222222/2/00022222/\0 -0.0603537
|
|
222222220//0022222200 0.0587944
|
|
222222222//0022222000 -0.0587940
|
|
22222222//00022222/\0 -0.0544940
|
|
2222222//200022222200 0.0522689
|
|
2222222//000022222220 -0.0522684
|
|
|
|
|
|
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 0.00327787 -0.00715459 0.94329370
|
|
Singles 0.07752146 -0.19837705 -0.42848030
|
|
Pairs 0.15583072 -0.68222647 -1.47356062
|
|
Total 1.23663005 -0.88775811 -0.95874722
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.71391568
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.59253120
|
|
One electron energy -796.91386787
|
|
Two electron energy 305.13347842
|
|
Virial quotient -1.00028660
|
|
Correlation energy -0.95874722
|
|
!RSPT2 STATE 1.1 Energy -279.672662895274
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000793
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00002015
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.496637373319
|
|
|
|
Correlation energy -0.96793716
|
|
!RSPT3 STATE 1.1 Energy -279.681852835849
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 22152.81 13419.91 8684.23 11.06 37.49 0.00
|
|
REAL TIME * 22225.90 SEC
|
|
DISK USED * 7.46 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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 -278.87796107
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 68067612
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 74117525
|
|
Total number of uncontracted configurations: 8759895338
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-02 FXMAX= 0.76D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79944223
|
|
Zeroth-order valence energy: -15.08574077
|
|
Zeroth-order total energy: -138.77745645
|
|
First-order energy: -140.10050462
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.54 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07397747 -0.02219324 -278.90015431 -0.02219324 -0.88456874 0.74D-01 0.15D+00 170.98
|
|
2 1 1 1.22779473 -0.95374494 -279.83170601 -0.93155170 0.00198415 0.14D-03 0.41D-03 335.00
|
|
3 1 1 1.22754772 -0.95543666 -279.83339773 -0.00169172 -0.00143148 0.12D-04 0.26D-05 498.43
|
|
4 1 1 1.22766225 -0.95551122 -279.83347228 -0.00007456 0.00006141 0.11D-06 0.36D-06 650.26
|
|
5 1 1 1.22767695 -0.95551694 -279.83347801 -0.00000572 -0.00003413 0.16D-07 0.40D-08 807.31
|
|
6 1 1 1.22767964 -0.95551780 -279.83347887 -0.00000086 0.00000178 0.23D-09 0.60D-09 964.73
|
|
7 1 1 1.22768037 -0.95551802 -279.83347909 -0.00000022 -0.00000111 0.33D-10 0.11D-10 1125.66
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22768037 -0.88721391 -279.76517497
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00758703 0.00321999
|
|
Space S -0.20544940 0.07283389
|
|
Space P -0.67417748 0.15162650
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.7%
|
|
S 10.4% 6.2%
|
|
P 0.0% 67.7% 0.1%
|
|
|
|
Initialization: 1.6%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 1125.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00321999 gnorms= 0.07283389 gnormp= 0.15162650 gnorm= 1.22768037
|
|
ecorri= -0.00758703 ecorrs= -0.20544940 ecorrp= -0.67417748 ecorr= -0.95551802
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9402189
|
|
22222222//00022222\\0 0.1510582
|
|
222222222000022222020 -0.1330619
|
|
222222220200022222200 -0.1330613
|
|
2222222/20/0022222\\0 0.1062782
|
|
2222222/\/\0022222200 0.1058670
|
|
22222222/\00022222/\0 -0.0654328
|
|
|
|
|
|
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 0.00321999 -0.00758703 0.93917580
|
|
Singles 0.07283389 -0.20544940 -0.44253274
|
|
Pairs 0.15162650 -0.67417752 -1.45216107
|
|
Total 1.22768037 -0.88721395 -0.95551802
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.87796107
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.08463287
|
|
One electron energy -797.05498729
|
|
Two electron energy 305.11378165
|
|
Virial quotient -1.00268322
|
|
Correlation energy -0.95551802
|
|
!RSPT2 STATE 1.1 Energy -279.833479086113
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000064
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000163
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.675111021254
|
|
|
|
Correlation energy -0.97864546
|
|
!RSPT3 STATE 1.1 Energy -279.856606525671
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 30679.69 8526.88 13419.91 8684.23 11.06 37.49 0.00
|
|
REAL TIME * 30774.41 SEC
|
|
DISK USED * 7.46 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 724 conf 1692 CSFs
|
|
N elec internal: 254352 conf 1737450 CSFs
|
|
N-1 el internal: 194082 conf 2224914 CSFs
|
|
N-2 el internal: 67434 conf 1221294 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 318 ( 114 60 96 48 )
|
|
|
|
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 -278.71391568
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2224914
|
|
|
|
Number of internal configurations: 809484
|
|
Number of singly external configurations: 126493686
|
|
Number of doubly external configurations: 5592321
|
|
Total number of contracted configurations: 132895491
|
|
Total number of uncontracted configurations:16846625646
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-02 FXMAX= 0.76D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79944223
|
|
Zeroth-order valence energy: -14.67707517
|
|
Zeroth-order total energy: -138.36879085
|
|
First-order energy: -140.34512483
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 27.60 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.06790449 -0.02037135 -278.73428702 -0.02037135 -0.87187562 0.68D-01 0.16D+00 339.78
|
|
2 1 1 1.22359442 -0.93864372 -279.65255940 -0.91827237 0.00197967 0.16D-03 0.40D-03 566.86
|
|
3 1 1 1.22302088 -0.94020663 -279.65412231 -0.00156291 -0.00138358 0.13D-04 0.28D-05 791.05
|
|
4 1 1 1.22314996 -0.94028630 -279.65420197 -0.00007967 0.00006608 0.12D-06 0.40D-06 1023.03
|
|
5 1 1 1.22315865 -0.94029028 -279.65420596 -0.00000399 -0.00003509 0.20D-07 0.44D-08 1241.14
|
|
6 1 1 1.22316144 -0.94029118 -279.65420685 -0.00000089 0.00000199 0.25D-09 0.76D-09 1465.46
|
|
7 1 1 1.22316195 -0.94029133 -279.65420701 -0.00000015 -0.00000119 0.45D-10 0.12D-10 1691.77
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22316195 -0.87334275 -279.58725842
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00675917 0.00286837
|
|
Space S -0.18805168 0.06671662
|
|
Space P -0.67853190 0.15357695
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 17.3%
|
|
S 11.1% 12.6%
|
|
P 0.0% 55.7% 0.1%
|
|
|
|
Initialization: 1.8%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 1691.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00286837 gnorms= 0.06671662 gnormp= 0.15357695 gnorm= 1.22316195
|
|
ecorri= -0.00675917 ecorrs= -0.18805168 ecorrp= -0.67853190 ecorr= -0.94029133
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222//00022222200 -0.6501681
|
|
222222222000022222//0 0.6501613
|
|
2222222/20/0022222200 -0.1976538
|
|
22222222//00022222020 0.1149412
|
|
222222220200022222//0 -0.1149404
|
|
2222222/\/\0022222//0 0.1056328
|
|
2222222////0022222\\0 -0.0835724
|
|
22222222/0/0022222\/0 -0.0720061
|
|
22222222/\00022222//0 -0.0667409
|
|
2222222/02/0022222200 0.0633026
|
|
2222222/20/0022222020 0.0633024
|
|
2222222/2/00022222/\0 -0.0603537
|
|
222222220//0022222200 0.0587944
|
|
222222222//0022222000 -0.0587940
|
|
22222222//00022222/\0 -0.0544940
|
|
2222222//200022222200 0.0522689
|
|
2222222//000022222220 -0.0522684
|
|
|
|
|
|
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 0.00286837 -0.00675917 0.92573678
|
|
Singles 0.06671662 -0.18805170 -0.40493466
|
|
Pairs 0.15357695 -0.67853195 -1.46109346
|
|
Total 1.22316195 -0.87334282 -0.94029133
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.71391568
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.59682481
|
|
One electron energy -796.95826105
|
|
Two electron energy 305.19632748
|
|
Virial quotient -1.00020523
|
|
Correlation energy -0.94029133
|
|
!RSPT2 STATE 1.1 Energy -279.654207006924
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000748
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.00001901
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.503754458591
|
|
|
|
Correlation energy -0.96610086
|
|
!RSPT3 STATE 1.1 Energy -279.680016536685
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2322.03 500 700 610 900 950 970 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 20.25 500 610 700 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 * 43507.48 12827.79 8526.88 13419.91 8684.23 11.06 37.49 0.00
|
|
REAL TIME * 43639.74 SEC
|
|
DISK USED * 7.46 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -279.680016536685
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-279.68001654 -279.85660653 -279.68185284 -279.85645347 -278.71391568
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|