1271 lines
54 KiB
Plaintext
1271 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1195112/molpro.ZBc0dhdL7q/
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Global scratch directory : /state/partition1/1195112/molpro.ZBc0dhdL7q/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195112/molpro.ZBc0dhdL7q/
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id : irsamc
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Nodes nprocs
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compute-14-3.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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***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation
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memory,2000,m
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file,2,pyrr_sa2cas6_avtz_b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.11924634 0.62676569
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C 0.00000000 -2.11924634 0.62676569
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C 0.00000000 1.34568862 -1.85506908
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C 0.00000000 -1.34568862 -1.85506908
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N 0.00000000 0.00000000 2.10934391
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H 0.00000000 0.00000000 4.00257355
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H 0.00000000 3.97648410 1.44830201
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H 0.00000000 -3.97648410 1.44830201
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H 0.00000000 2.56726559 -3.47837232
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H 0.00000000 -2.56726559 -3.47837232}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,7,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,2,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation
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64 bit serial version DATE: 12-Jan-22 TIME: 23:53:33
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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 pyrr_sa2cas6_avtz_b1.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 = 36.00000000
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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) = 0.76314569 -0.86801886
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.77875663
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_HOMO = 1.40000000
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_EHOMO = -0.29290281
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_LUMO = 10.10000000
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_ELUMO = 0.17903199
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_ENERGY(1:2) = -208.92680616 -208.73515594
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 161.27557595
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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 = 15-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRROLE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:43:33
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 1.54133324 1.54133324
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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) = -0.03180038 -0.03180038
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_TRDMX = 0.35931258
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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 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.72 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 2.119246340 0.626765690
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2 C 6.00 0.000000000 -2.119246340 0.626765690
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3 C 6.00 0.000000000 1.345688620 -1.855069080
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4 C 6.00 0.000000000 -1.345688620 -1.855069080
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5 N 7.00 0.000000000 0.000000000 2.109343910
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6 H 1.00 0.000000000 0.000000000 4.002573550
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7 H 1.00 0.000000000 3.976484100 1.448302010
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8 H 1.00 0.000000000 -3.976484100 1.448302010
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9 H 1.00 0.000000000 2.567265590 -3.478372320
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10 H 1.00 0.000000000 -2.567265590 -3.478372320
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Bond lengths in Bohr (Angstrom)
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1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135
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( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255)
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2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640
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( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981)
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Bond angles
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1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147
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2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997
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3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374
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4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 470
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NUMBER OF SYMMETRY AOS: 415
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NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 25 ( 11A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.27557595
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Eigenvalues of metric
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1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03
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2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01
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3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03
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4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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2605.711 MB (compressed) written to integral file ( 60.8%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.64 SEC, REAL TIME: 11.53 SEC
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SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 4.98 SEC, REAL TIME: 6.55 SEC
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FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 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 2236.16 500 700 610 900 950 970 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 * 37.29 37.17 0.01
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REAL TIME * 44.07 SEC
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DISK USED * 7.54 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: 15 ( 9 0 6 0 )
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Number of active orbitals: 6 ( 0 3 1 2 )
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Number of external orbitals: 324 ( 113 59 101 51 )
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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: 56 (104 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 36 (96 determinants, 400 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: 2009 ( 6 closed/active, 1623 closed/virtual, 0 active/active, 380 active/virtual )
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Total number of variables: 2209
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 8 8 0 -208.83098105 -208.83098105 0.00000000 0.00000023 0.00000000 0.00000000 0.13E-05 4.95
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.15E-10)
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Final energy: -208.83098105
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 5 1 s 0.99935
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2.1 2.00000 0.00000 1 1 s 1.00056
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3.1 2.00000 0.00000 3 1 s 1.00071
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4.1 2.00000 0.00000 1 2 s 0.48439 3 2 s 0.25169 3 4 s -0.42023 5 2 s 0.69765
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5.1 2.00000 0.00000 1 1 pz -0.29667 3 2 s 0.72629 5 2 s -0.41772 6 1 s -0.29532
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6.1 2.00000 0.00000 1 2 s 0.42296 3 2 s -0.40979 3 1 pz 0.32745 5 1 pz -0.47127
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6 1 s -0.52298 9 1 s -0.34453
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7.1 2.00000 0.00000 1 2 s 0.39438 1 1 py 0.53368 3 1 py 0.30276 5 1 pz 0.28123
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7 1 s 0.63472 7 3 s -0.29438
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8.1 2.00000 0.00000 1 1 pz -0.45571 3 1 pz 0.58714 5 1 pz 0.43440 6 1 s 0.42489
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9 1 s -0.52726
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9.1 2.00000 0.00000 1 1 pz -0.38554 3 1 py 0.80861 7 1 s -0.40969 9 1 s 0.39367
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1.2 1.00000 0.00000 1 1 px 0.45617 5 1 px 0.69068
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2.2 1.00000 0.00000 3 1 px 0.74705 5 1 px -0.38406
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3.2 1.00000 0.00000 1 1 px 0.91410 3 1 px -0.47846 5 1 px -0.66155
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1.3 2.00000 0.00000 1 1 s 1.00085
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2.3 2.00000 0.00000 3 1 s 1.00031
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3.3 2.00000 0.00000 1 2 s 0.79027 3 2 s 0.40174 5 1 py 0.30461 7 1 s 0.30977
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7 3 s -0.26403
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4.3 2.00000 0.00000 1 4 s 0.39889 1 1 pz 0.49093 3 2 s -0.57557 3 1 py -0.26257
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5 1 py 0.40292 9 1 s -0.43820 9 3 s 0.31898
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5.3 2.00000 0.00000 1 4 s 0.26709 1 1 py 0.69306 5 1 py -0.46527 7 1 s 0.70533
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7 3 s -0.45577
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6.3 2.00000 0.00000 1 1 pz -0.50409 3 4 s -0.31458 3 5 s -0.33941 3 1 pz 0.65086
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9 1 s -0.67902 9 3 s 0.37997
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7.3 1.00000 0.00000 1 4 s 0.63550 1 5 s 1.27314 1 3 py -0.78484 1 3 pz -0.25731
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1 4 py -1.71727 1 4 pz -1.12880 3 3 py -0.66423 3 3 pz -0.38520
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3 4 py -0.94073 3 3 d1- 0.43169 5 4 py 0.52632 7 4 s 3.45404
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9 3 s 1.00840 9 4 s 0.80805
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1.4 1.00000 0.00000 1 1 px 0.77322 3 1 px 0.43929
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2.4 1.00000 0.00000 1 1 px -0.62949 3 1 px 1.06785
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CI Coefficients of symmetry 1
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=============================
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220 0 20 0.96631198
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222 0 00 -0.12585966
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200 0 22 -0.09315516
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2ab 0 ba -0.07860547
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2ba 0 ab -0.07860547
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220 0 02 -0.07160670
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022 0 20 -0.05740572
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202 0 20 -0.05470232
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2ba 0 ba 0.05150007
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2ab 0 ab 0.05150007
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Energy: -208.92680618
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CI Coefficients of symmetry 2
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=============================
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220 b a0 0.67856240
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220 a b0 -0.67856240
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200 a 2b -0.08983903
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200 b 2a 0.08983903
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a2a b b0 0.07806872
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b2b a a0 0.07806872
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200 a b2 0.07653849
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200 b a2 -0.07653849
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022 b a0 -0.05521308
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022 a b0 0.05521308
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Energy: -208.73515593
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -208.926806175202
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Nuclear energy 161.27557595
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Kinetic energy 209.22384608
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One electron energy -602.60976667
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Two electron energy 232.40738455
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Virial ratio 1.99858028
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.76314508
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Dipole moment /Debye 0.00000000 0.00000000 1.93959427
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -208.735155927067
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Nuclear energy 161.27557595
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Kinetic energy 208.09745614
|
|
One electron energy -595.21574939
|
|
Two electron energy 225.20501751
|
|
Virial ratio 2.00306443
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.86801784
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.20613678
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> 0.763145080917 au = 1.939594274757 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.868017838428 au = -2.206136777792 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.2> 0.359312497350 au = 0.913221457016 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.66729 5 1 s 0.99935
|
|
2.1 2.00000 -11.31790 1 1 s 1.00056
|
|
3.1 2.00000 -11.26582 3 1 s 1.00071
|
|
4.1 2.00000 -1.35662 1 2 s 0.48439 3 2 s 0.25169 3 4 s -0.42023 5 2 s 0.69765
|
|
5.1 2.00000 -1.10212 1 1 pz -0.29667 3 2 s 0.72629 5 2 s -0.41772 6 1 s -0.29532
|
|
6.1 2.00000 -0.84961 1 2 s 0.42296 3 2 s -0.40979 3 1 pz 0.32745 5 1 pz -0.47127
|
|
6 1 s -0.52298 9 1 s -0.34453
|
|
7.1 2.00000 -0.79468 1 2 s 0.39438 1 1 py 0.53368 3 1 py 0.30276 5 1 pz 0.28123
|
|
7 1 s 0.63472 7 3 s -0.29438
|
|
8.1 2.00000 -0.65071 1 1 pz -0.45571 3 1 pz 0.58714 5 1 pz 0.43440 6 1 s 0.42489
|
|
9 1 s -0.52726
|
|
9.1 2.00000 -0.58460 1 1 pz -0.38554 3 1 py 0.80861 7 1 s -0.40969 9 1 s 0.39367
|
|
1.2 1.96979 -0.61510 1 1 px 0.46883 3 1 px 0.29813 5 1 px 0.61392
|
|
2.2 1.93743 -0.39295 3 1 px 0.69988 5 1 px -0.51358
|
|
3.2 0.06556 0.18054 1 1 px 0.91891 3 1 px -0.48189 5 1 px -0.64924
|
|
1.3 2.00000 -11.31794 1 1 s 1.00085
|
|
2.3 2.00000 -11.26476 3 1 s 1.00031
|
|
3.3 2.00000 -1.03861 1 2 s 0.79027 3 2 s 0.40174 5 1 py 0.30461 7 1 s 0.30977
|
|
7 3 s -0.26403
|
|
4.3 2.00000 -0.82721 1 4 s 0.39889 1 1 pz 0.49093 3 2 s -0.57557 3 1 py -0.26257
|
|
5 1 py 0.40292 9 1 s -0.43820 9 3 s 0.31898
|
|
5.3 2.00000 -0.64100 1 4 s 0.26709 1 1 py 0.69306 5 1 py -0.46527 7 1 s 0.70533
|
|
7 3 s -0.45577
|
|
6.3 2.00000 -0.60611 1 1 pz -0.50409 3 4 s -0.31458 3 5 s -0.33941 3 1 pz 0.65086
|
|
9 1 s -0.67902 9 3 s 0.37997
|
|
7.3 0.50000 0.01559 1 4 s 0.63550 1 5 s 1.27314 1 3 py -0.78484 1 3 pz -0.25731
|
|
1 4 py -1.71727 1 4 pz -1.12880 3 3 py -0.66423 3 3 pz -0.38520
|
|
3 4 py -0.94073 3 3 d1- 0.43169 5 4 py 0.52632 7 4 s 3.45404
|
|
9 3 s 1.00840 9 4 s 0.80805
|
|
1.4 1.46817 -0.28325 1 1 px 0.76536 3 1 px 0.45248
|
|
2.4 0.05905 0.24528 1 1 px -0.63902 3 1 px 1.06233
|
|
|
|
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
|
|
=============================
|
|
|
|
220 0 20 0.96732895
|
|
222 0 00 -0.12585966
|
|
200 0 22 -0.08328284
|
|
220 0 02 -0.07216537
|
|
2ab 0 ba -0.07187196
|
|
2ba 0 ab -0.07187196
|
|
202 0 20 -0.06340892
|
|
2ab 0 ab 0.05297708
|
|
2ba 0 ba 0.05297708
|
|
|
|
Energy: -208.92680618
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
220 a b0 -0.67726139
|
|
220 b a0 0.67726139
|
|
200 b 2a 0.08718320
|
|
200 a 2b -0.08718320
|
|
b2b a a0 0.07702448
|
|
a2a b b0 0.07702448
|
|
200 a b2 0.06762511
|
|
200 b a2 -0.06762511
|
|
a2b a b0 -0.05299045
|
|
b2a b a0 -0.05299045
|
|
202 a b0 0.05169945
|
|
202 b a0 -0.05169945
|
|
220 a 0b 0.05153992
|
|
220 b 0a -0.05153992
|
|
|
|
Energy: -208.73515593
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.18 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 46.13 8.84 37.17 0.01
|
|
REAL TIME * 53.72 SEC
|
|
DISK USED * 7.54 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 324 ( 113 59 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.53 sec, npass= 1 Memory used: 4.56 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.92680618
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3592
|
|
Number of singly external configurations: 1671346
|
|
Number of doubly external configurations: 3410696
|
|
Total number of contracted configurations: 5085634
|
|
Total number of uncontracted configurations: 226157910
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70917099
|
|
Zeroth-order valence energy: -17.13927573
|
|
Zeroth-order total energy: -107.57287077
|
|
First-order energy: -101.35393540
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 420343 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 1.05811542 -0.01743463 -208.94424080 -0.01743463 -0.77310063 0.58D-01 0.16D+00 5.53
|
|
2 1 1 1.21480999 -0.81509935 -209.74190552 -0.79766472 0.00487279 0.57D-03 0.56D-03 7.55
|
|
3 1 1 1.20458313 -0.81416093 -209.74096710 0.00093842 -0.00110101 0.97D-05 0.58D-05 9.57
|
|
4 1 1 1.20528834 -0.81439667 -209.74120285 -0.00023574 0.00010220 0.19D-06 0.11D-06 11.59
|
|
5 1 1 1.20522902 -0.81437925 -209.74118542 0.00001742 -0.00001407 0.39D-08 0.21D-08 13.60
|
|
6 1 1 1.20523682 -0.81438161 -209.74118778 -0.00000236 0.00000166 0.86D-10 0.46D-10 15.63
|
|
7 1 1 1.20523585 -0.81438131 -209.74118749 0.00000029 -0.00000023 0.20D-11 0.10D-11 17.65
|
|
8 1 1 1.20523599 -0.81438136 -209.74118753 -0.00000004 0.00000003 0.46D-13 0.24D-13 19.67
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20523599 -0.75281056 -209.67961673
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00237605 0.00112759
|
|
Space S -0.12824268 0.05239877
|
|
Space P -0.62219182 0.15170963
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.9% 3.7%
|
|
P 0.2% 56.7% 3.3%
|
|
|
|
Initialization: 25.9%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 19.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00112759 gnorms= 0.05239877 gnormp= 0.15170963 gnorm= 1.20523599
|
|
ecorri= -0.00237605 ecorrs= -0.12824268 ecorrp= -0.62219182 ecorr= -0.81438136
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9673290
|
|
2222222222222000 -0.1258596
|
|
2222222/\22220/\ 0.1248490
|
|
2222222002222022 -0.0832827
|
|
222222/2/22220\\ 0.0790137
|
|
2222222202222002 -0.0721653
|
|
2222222022222020 -0.0634090
|
|
|
|
|
|
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 0.00112759 -0.00237605 0.80924058
|
|
Singles 0.05239877 -0.12824268 -0.27746276
|
|
Pairs 0.15170963 -0.62219182 -1.34615917
|
|
Total 1.20523599 -0.75281056 -0.81438136
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.92680618
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.36781608
|
|
One electron energy -601.35856652
|
|
Two electron energy 230.34180304
|
|
Virial quotient -1.00178333
|
|
Correlation energy -0.81438136
|
|
!RSPT2 STATE 1.1 Energy -209.741187531234
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.75367367
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.91552194
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.617799177919
|
|
|
|
Correlation energy -0.83280962
|
|
!RSPT3 STATE 1.1 Energy -209.759615794375
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.18 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 103.70 57.57 8.84 37.17 0.01
|
|
REAL TIME * 113.20 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 24 conf 36 CSFs
|
|
N elec internal: 5471 conf 11445 CSFs
|
|
N-1 el internal: 5256 conf 19620 CSFs
|
|
N-2 el internal: 2074 conf 14504 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 324 ( 113 59 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.73515593
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.94D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 19620
|
|
|
|
Number of internal configurations: 2836
|
|
Number of singly external configurations: 1390102
|
|
Number of doubly external configurations: 3396008
|
|
Total number of contracted configurations: 4788946
|
|
Total number of uncontracted configurations: 204401214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70917099
|
|
Zeroth-order valence energy: -21.38053719
|
|
Zeroth-order total energy: -111.81413224
|
|
First-order energy: -96.92102369
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 401996 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 1.05795539 -0.01738662 -208.75254254 -0.01738662 -0.70690590 0.58D-01 0.14D+00 0.56
|
|
2 1 1 1.19656454 -0.78004851 -209.51520444 -0.76266190 -0.00109462 0.14D-03 0.21D-03 2.23
|
|
3 1 1 1.20265031 -0.78278099 -209.51793692 -0.00273248 -0.00035827 0.17D-05 0.83D-06 3.91
|
|
4 1 1 1.20300258 -0.78289150 -209.51804743 -0.00011051 -0.00001606 0.21D-07 0.20D-07 5.59
|
|
5 1 1 1.20302282 -0.78289764 -209.51805357 -0.00000614 -0.00000261 0.98D-09 0.34D-09 7.27
|
|
6 1 1 1.20302490 -0.78289826 -209.51805419 -0.00000062 -0.00000023 0.21D-10 0.17D-10 8.95
|
|
7 1 1 1.20302518 -0.78289835 -209.51805427 -0.00000008 -0.00000004 0.11D-11 0.44D-12 10.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20302518 -0.72199079 -209.45714672
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00383455 0.00188261
|
|
Space S -0.13416470 0.05843011
|
|
Space P -0.58399154 0.14271246
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 8.6% 5.3%
|
|
P 0.3% 73.7% 5.1%
|
|
|
|
Initialization: 1.7%
|
|
Other: 3.0%
|
|
|
|
Total CPU: 10.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00188261 gnorms= 0.05843011 gnormp= 0.14271246 gnorm= 1.20302518
|
|
ecorri= -0.00383455 ecorrs= -0.13416470 ecorrp= -0.58399154 ecorr= -0.78289835
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222/\0 0.9577922
|
|
222222/2/2222\\0 -0.1334103
|
|
2222222002222/2\ 0.1232957
|
|
2222222002222/\2 -0.0956364
|
|
2222222/\2222/0\ 0.0827151
|
|
2222222022222/\0 -0.0731141
|
|
2222222202222/0\ -0.0728885
|
|
2222220222222/\0 -0.0664100
|
|
2222222/\2222/\0 -0.0546606
|
|
222222/\02222/\2 0.0518617
|
|
222222/2/2222\0\ 0.0514355
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00188261 -0.00383455 0.77458223
|
|
Singles 0.05843011 -0.13416469 -0.29096581
|
|
Pairs 0.14271246 -0.58399151 -1.26651477
|
|
Total 1.20302518 -0.72199075 -0.78289835
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.73515593
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.91662222
|
|
One electron energy -595.68159243
|
|
Two electron energy 224.88796221
|
|
Virial quotient -1.00287881
|
|
Correlation energy -0.78289835
|
|
!RSPT2 STATE 1.2 Energy -209.518054272099
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.85315705
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.16836689
|
|
|
|
!RSPT expec <1.2|H|1.2> -209.402715401905
|
|
|
|
Correlation energy -0.80309088
|
|
!RSPT3 STATE 1.2 Energy -209.538246802447
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.18 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 148.05 44.34 57.57 8.84 37.17 0.01
|
|
REAL TIME * 158.82 SEC
|
|
DISK USED * 7.54 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 324 ( 113 59 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.92680618
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3592
|
|
Number of singly external configurations: 1671346
|
|
Number of doubly external configurations: 3410696
|
|
Total number of contracted configurations: 5085634
|
|
Total number of uncontracted configurations: 226157910
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70917099
|
|
Zeroth-order valence energy: -10.70182651
|
|
Zeroth-order total energy: -101.13542155
|
|
First-order energy: -107.79138463
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 420343 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 1.05386459 -0.01615938 -208.94296555 -0.01615938 -0.76902632 0.54D-01 0.16D+00 0.63
|
|
2 1 1 1.21120570 -0.81087246 -209.73767864 -0.79471308 0.00441071 0.38D-03 0.51D-03 2.66
|
|
3 1 1 1.20115861 -0.80980624 -209.73661241 0.00106622 -0.00099648 0.61D-05 0.42D-05 4.68
|
|
4 1 1 1.20180360 -0.81001869 -209.73682487 -0.00021246 0.00008598 0.84D-07 0.71D-07 6.70
|
|
5 1 1 1.20175535 -0.81000447 -209.73681065 0.00001422 -0.00001145 0.16D-08 0.11D-08 8.72
|
|
6 1 1 1.20176094 -0.81000616 -209.73681233 -0.00000168 0.00000125 0.27D-10 0.22D-10 10.76
|
|
7 1 1 1.20176033 -0.81000597 -209.73681215 0.00000018 -0.00000016 0.62D-12 0.40D-12 12.78
|
|
8 1 1 1.20176041 -0.81000600 -209.73681217 -0.00000002 0.00000002 0.12D-13 0.98D-14 14.81
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20176041 -0.74947787 -209.67628405
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00232459 0.00106832
|
|
Space S -0.12547612 0.04933993
|
|
Space P -0.62167716 0.15135215
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.0%
|
|
S 9.2% 4.9%
|
|
P 0.3% 75.5% 4.3%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 14.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00106832 gnorms= 0.04933993 gnormp= 0.15135215 gnorm= 1.20176041
|
|
ecorri= -0.00232459 ecorrs= -0.12547612 ecorrp= -0.62167716 ecorr= -0.81000600
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9673290
|
|
2222222222222000 -0.1258596
|
|
2222222/\22220/\ 0.1248490
|
|
2222222002222022 -0.0832827
|
|
222222/2/22220\\ 0.0790137
|
|
2222222202222002 -0.0721653
|
|
2222222022222020 -0.0634090
|
|
|
|
|
|
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 0.00106832 -0.00232459 0.80498135
|
|
Singles 0.04933993 -0.12547612 -0.27121925
|
|
Pairs 0.15135215 -0.62167716 -1.34376809
|
|
Total 1.20176041 -0.74947787 -0.81000600
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.92680618
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.41645418
|
|
One electron energy -601.50501097
|
|
Two electron energy 230.49262285
|
|
Virial quotient -1.00152977
|
|
Correlation energy -0.81000600
|
|
!RSPT2 STATE 1.1 Energy -209.736812171265
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.75546493
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.92007455
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.619462871812
|
|
|
|
Correlation energy -0.83240739
|
|
!RSPT3 STATE 1.1 Energy -209.759213563901
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.18 500 700 610 900 950 970 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 20.24 500 610 700 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 * 200.71 52.65 44.34 57.57 8.84 37.17 0.01
|
|
REAL TIME * 212.94 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 24 conf 36 CSFs
|
|
N elec internal: 5471 conf 11445 CSFs
|
|
N-1 el internal: 5256 conf 19620 CSFs
|
|
N-2 el internal: 2074 conf 14504 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 324 ( 113 59 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.73515593
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.94D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 19620
|
|
|
|
Number of internal configurations: 2836
|
|
Number of singly external configurations: 1390102
|
|
Number of doubly external configurations: 3396008
|
|
Total number of contracted configurations: 4788946
|
|
Total number of uncontracted configurations: 204401214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70917099
|
|
Zeroth-order valence energy: -15.18988700
|
|
Zeroth-order total energy: -105.62348204
|
|
First-order energy: -103.11167389
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 401996 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 1.05072854 -0.01521856 -208.75037449 -0.01521856 -0.69856875 0.51D-01 0.13D+00 0.56
|
|
2 1 1 1.18742540 -0.76886674 -209.50402266 -0.75364818 -0.00103048 0.10D-03 0.19D-03 2.23
|
|
3 1 1 1.19341120 -0.77149620 -209.50665213 -0.00262946 -0.00031475 0.87D-06 0.59D-06 3.89
|
|
4 1 1 1.19373067 -0.77159562 -209.50675154 -0.00009942 -0.00001382 0.67D-08 0.66D-08 5.57
|
|
5 1 1 1.19374589 -0.77160021 -209.50675614 -0.00000460 -0.00000190 0.13D-09 0.64D-10 7.26
|
|
6 1 1 1.19374714 -0.77160059 -209.50675651 -0.00000037 -0.00000015 0.16D-11 0.14D-11 8.93
|
|
7 1 1 1.19374725 -0.77160062 -209.50675654 -0.00000003 -0.00000002 0.40D-13 0.20D-13 10.59
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19374725 -0.71347644 -209.44863237
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00364067 0.00165053
|
|
Space S -0.12814612 0.05125070
|
|
Space P -0.58168965 0.14084602
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.5%
|
|
S 8.6% 5.4%
|
|
P 0.3% 73.7% 5.2%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 10.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00165053 gnorms= 0.05125070 gnormp= 0.14084602 gnorm= 1.19374725
|
|
ecorri= -0.00364067 ecorrs= -0.12814612 ecorrp= -0.58168965 ecorr= -0.77160062
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222/\0 0.9577922
|
|
222222/2/2222\\0 -0.1334103
|
|
2222222002222/2\ 0.1232957
|
|
2222222002222/\2 -0.0956364
|
|
2222222/\2222/0\ 0.0827151
|
|
2222222022222/\0 -0.0731141
|
|
2222222202222/0\ -0.0728885
|
|
2222220222222/\0 -0.0664100
|
|
2222222/\2222/\0 -0.0546606
|
|
222222/\02222/\2 0.0518617
|
|
222222/2/2222\0\ 0.0514355
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00165053 -0.00364067 0.76372606
|
|
Singles 0.05125070 -0.12814612 -0.27717138
|
|
Pairs 0.14084602 -0.58168963 -1.25815530
|
|
Total 1.19374725 -0.71347641 -0.77160062
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.73515593
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.86268028
|
|
One electron energy -595.54580125
|
|
Two electron energy 224.76346876
|
|
Virial quotient -1.00308373
|
|
Correlation energy -0.77160062
|
|
!RSPT2 STATE 1.2 Energy -209.506756542935
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.85829293
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.18142014
|
|
|
|
!RSPT expec <1.2|H|1.2> -209.405757636313
|
|
|
|
Correlation energy -0.80052895
|
|
!RSPT3 STATE 1.2 Energy -209.535684874649
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2318.18 500 700 610 900 950 970 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 20.24 500 610 700 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 * 245.16 44.45 52.65 44.34 57.57 8.84 37.17 0.01
|
|
REAL TIME * 258.64 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -209.535684874649
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-209.53568487 -209.75921356 -209.53824680 -209.75961579 -208.73515593
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|