1287 lines
52 KiB
Plaintext
1287 lines
52 KiB
Plaintext
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Working directory : /state/partition2/1197259/molpro.FjFwH3MlO9/
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Global scratch directory : /state/partition2/1197259/molpro.FjFwH3MlO9/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1197259/molpro.FjFwH3MlO9/
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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= 0.00 sec
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***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and S1(A'') states at S1 op
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memory,1000,m
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file,2,c3nh_sa2cas8_avtz_as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 1.9941117501 0.0000000000 2.8178107729
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C -0.0730426927 0.0000000000 1.3312577372
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C -0.6363012623 0.0000000000 -1.1455667849
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N -1.3975575595 0.0000000000 -3.2615464274
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H 1.9074985704 0.0000000000 4.8727918037}
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BASIS=AVTZ
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INT
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{MULTI
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occ,13,4
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closed,9,0
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pspace,1.0
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wf,26,1,0
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wf,26,2,0
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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,26,1,0}
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{RS3,shift=0.3
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wf,26,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,2,0}
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Commands initialized (810), CPU time= 0.01 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 * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and S1(A'') state
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64 bit serial version DATE: 01-Feb-22 TIME: 16:07:27
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 1000 MW
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Total memory per node: 1000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 1000.0 MW
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Permanent file 2 c3nh_sa2cas8_avtz_as.wfu assigned. Implementation=df Size= 19.80 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 = 26.00000000
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_OPTCONV = 0.00306630
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_PROGRAM = OPTG
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_DMX = 0.29610436
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_DMZ = 1.14652355
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_DMX_SCF = 0.34871110
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 1.40550983
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_HOMO = 2.20000000
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_EHOMO = -0.40056265
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_LUMO = 12.10000000
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_ELUMO = -0.00121285
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_ENERGY = -168.55121940
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 75.69105663
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_VIRIAL = 0.00076002
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_OPTCONVMX = 0.00291046
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_OPTCONVRMS = 0.00137129
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_OPTGRAD = 0.00036625
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_OPTGRADMX = 0.00027200
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_OPTGRADRMS = 0.00004069
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_OPTSTEP = 7.00000000
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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 = 03-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYANOACETYLENE/molpro.xml
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_PGROUP = Cs
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_TIME = 16:02:12
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC = 0.42581740
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_DMY_CC = -0.00000000
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_DMZ_CC = 0.27082887
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_DMX_NUC = -0.33385989
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_DMY_NUC = 0.00000000
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_DMZ_NUC = 0.17669013
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_TRDMX = -0.00000000
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_TRDMY = -0.19905993
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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 19.80 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.02
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REAL TIME * 0.34 SEC
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DISK USED * 31.28 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 Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 1.994111750 0.000000000 2.817810773
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2 C 6.00 -0.073042693 0.000000000 1.331257737
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3 C 6.00 -0.636301262 0.000000000 -1.145566785
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4 N 7.00 -1.397557560 0.000000000 -3.261546427
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5 H 1.00 1.907498570 0.000000000 4.872791804
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Bond lengths in Bohr (Angstrom)
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1-2 2.546167202 1-5 2.056805504 2-3 2.540062977 3-4 2.248750986
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( 1.347373658) ( 1.088414600) ( 1.344143442) ( 1.189987775)
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Bond angles
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1-2-3 138.53288021 2-1-5 123.30758006 2-3-4 173.02485371
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NUCLEAR CHARGE: 26
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NUMBER OF PRIMITIVE AOS: 295
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NUMBER OF SYMMETRY AOS: 257
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NUMBER OF CONTRACTIONS: 207 ( 136A' + 71A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 17 ( 13A' + 4A" )
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NUCLEAR REPULSION ENERGY 75.48809498
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Eigenvalues of metric
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1 0.145E-04 0.237E-04 0.444E-04 0.792E-04 0.157E-03 0.220E-03 0.530E-03 0.616E-03
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2 0.701E-03 0.105E-02 0.228E-02 0.484E-02 0.557E-02 0.860E-02 0.114E-01 0.118E-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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638.321 MB (compressed) written to integral file ( 57.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 118101520. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998004 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 138590399. AND WROTE 114178959. INTEGRALS IN 330 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 2.01 SEC
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SORT2 READ 114178959. AND WROTE 118101520. INTEGRALS IN 2435 RECORDS. CPU TIME: 1.37 SEC, REAL TIME: 1.79 SEC
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FILE SIZES: FILE 1: 669.5 MBYTE, FILE 4: 1384.2 MBYTE, TOTAL: 2053.7 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 19 563.05 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 19.80 500 610 700 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 * 9.04 8.92 0.02
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REAL TIME * 11.16 SEC
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DISK USED * 1.93 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: 9 ( 9 0 )
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Number of active orbitals: 8 ( 4 4 )
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Number of external orbitals: 190 ( 123 67 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 900 (2468 determinants, 4900 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 864 (2432 determinants, 4900 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state 1.2)
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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: 1903 ( 36 closed/active, 1107 closed/virtual, 0 active/active, 760 active/virtual )
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Total number of variables: 6803
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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 19 61 0 -168.62162900 -168.62609917 -0.00447017 0.10037918 0.00014026 0.00010813 0.96E-01 2.31
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2 19 59 0 -168.62609747 -168.62609785 -0.00000038 0.00088789 0.00000130 0.00000028 0.95E-03 4.64
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3 11 20 0 -168.62609785 -168.62609785 0.00000000 0.00000019 0.00000000 0.00000001 0.27E-06 6.65
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.72E-08)
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Final energy: -168.62609785
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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 0.99896
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2.1 2.00000 0.00000 1 1 s -0.95317 2 1 s -0.30246
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3.1 2.00000 0.00000 1 1 s -0.30236 2 1 s 0.95273
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4.1 2.00000 0.00000 3 1 s 0.99950
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5.1 2.00000 0.00000 3 2 s 0.60922 3 1 pz -0.26131 4 2 s 0.70681 4 1 pz 0.26522
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6.1 2.00000 0.00000 1 2 s 0.53686 2 2 s 0.68345 3 1 pz 0.29344
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7.1 2.00000 0.00000 1 2 s 0.51721 2 1 pz 0.47821 3 2 s -0.39516 3 1 pz -0.40292
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5 1 s 0.36382
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8.1 2.00000 0.00000 1 1 px 0.26866 1 1 pz 0.59908 2 1 px -0.31684 2 1 pz -0.30512
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3 2 s 0.25737 5 1 s 0.65760 5 3 s -0.28213
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9.1 2.00000 0.00000 3 2 s 0.27725 3 1 pz -0.39329 4 2 s -0.49159 4 1 pz 0.70800
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10.1 1.00000 0.00000 1 2 s 0.30098 1 1 px 0.35222 2 2 s -0.31109 2 1 px 0.40135
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2 1 pz -0.31828 3 1 px 0.36152
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11.1 1.00000 0.00000 1 1 px 0.27251 3 1 px -0.44527 4 1 px -0.60071
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12.1 1.00000 0.00000 1 1 px 0.62233 2 1 px -0.58296 4 1 px 0.30405 5 1 s -0.25489
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13.1 1.00000 0.00000 2 5 s 0.36629 2 1 px -0.35438 2 1 pz 0.25364 3 1 px 0.86373
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3 1 pz -0.31687 4 1 px -0.84318 4 1 pz 0.25337
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1.2 1.00000 0.00000 2 1 py 0.31439 3 1 py 0.61159 4 1 py 0.53747
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2.2 1.00000 0.00000 1 1 py 0.55135 2 1 py 0.56016 4 1 py -0.40349
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3.2 1.00000 0.00000 1 1 py 0.54014 3 1 py -0.69250 4 1 py 0.81844
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4.2 1.00000 0.00000 1 1 py 0.68599 2 1 py -0.88389 3 1 py 0.64165 4 1 py -0.45115
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CI Coefficients of symmetry 1
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=============================
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2200 2200 0.89008787
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0220 2200 -0.14148925
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2020 2200 -0.12137787
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2200 2020 -0.10290777
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ba20 2200 -0.09684345
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ab20 2200 0.09684345
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2200 0220 -0.08509081
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2200 2002 -0.07861887
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2002 2200 -0.07839718
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2ab0 2ba0 0.06653229
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2ba0 2ab0 0.06653229
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a2b0 2b0a 0.06615336
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b2a0 2a0b 0.06615336
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2200 20ab -0.06162615
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2200 20ba 0.06162615
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2b0a a2b0 0.05903783
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2a0b b2a0 0.05903783
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Energy: -168.70501887
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CI Coefficients of symmetry 2
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=============================
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22b0 2a00 -0.65927858
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22a0 2b00 0.65927858
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22b0 0a20 0.07008465
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22a0 0b20 -0.07008465
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20b2 2a00 0.06202437
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20a2 2b00 -0.06202437
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22b0 aba0 0.05994984
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22a0 bab0 0.05994984
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2b00 22a0 0.05646466
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2a00 22b0 -0.05646466
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220b a200 -0.05596633
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220a b200 0.05596633
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Energy: -168.54717683
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -168.705018874273
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Nuclear energy 75.48809498
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Kinetic energy 168.25533528
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One electron energy -376.23163136
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Two electron energy 132.03851751
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Virial ratio 2.00267263
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!MCSCF STATE 1.1 Dipole moment 0.37090765 0.00000000 1.27111951
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Dipole moment /Debye 0.94269148 0.00000000 3.23065192
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -168.547176826531
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Nuclear energy 75.48809498
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Kinetic energy 168.50010358
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One electron energy -376.02023185
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Two electron energy 131.98496005
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Virial ratio 2.00027937
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!MCSCF STATE 1.2 Dipole moment 0.27432759 0.00000000 1.13953940
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Dipole moment /Debye 0.69722551 0.00000000 2.89623055
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State-averaged charge density matrix saved on record 2141.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMX|1.1> 0.370907654806 au = 0.942691477302 Debye
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!MCSCF expec <1.2|DMX|1.2> 0.274327589258 au = 0.697225514306 Debye
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!MCSCF expec <1.1|DMZ|1.1> 1.271119510088 au = 3.230651924450 Debye
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!MCSCF expec <1.2|DMZ|1.2> 1.139539400814 au = 2.896230550321 Debye
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMY|1.2> -0.199059933306 au = -0.505926745292 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -15.59701 4 1 s 0.99896
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2.1 2.00000 -11.30981 1 1 s 0.44356 2 1 s 0.89555
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3.1 2.00000 -11.30781 1 1 s -0.89622 2 1 s 0.44287
|
|
4.1 2.00000 -11.29239 3 1 s 0.99897
|
|
5.1 2.00000 -1.23123 3 2 s 0.61385 4 2 s 0.70424 4 1 pz 0.25776
|
|
6.1 2.00000 -1.07666 1 2 s 0.52185 2 2 s 0.68370 3 1 pz 0.31117 4 2 s -0.25085
|
|
7.1 2.00000 -0.89376 1 2 s 0.52952 2 1 pz 0.48576 3 2 s -0.39135 3 1 pz -0.40084
|
|
5 1 s 0.35045
|
|
8.1 2.00000 -0.67704 1 1 px 0.26633 1 1 pz 0.60291 2 1 px -0.31237 2 1 pz -0.29049
|
|
5 1 s 0.66512 5 3 s -0.28687
|
|
9.1 2.00000 -0.58609 3 2 s 0.28171 3 1 pz -0.39593 4 2 s -0.48454 4 1 pz 0.70976
|
|
10.1 1.93723 -0.52982 2 1 px 0.30670 3 1 px 0.51857 4 1 px 0.45327
|
|
11.1 1.87612 -0.41282 1 2 s 0.35060 1 1 px 0.41282 1 1 pz -0.26365 2 2 s -0.26028
|
|
2 1 px 0.27426 2 1 pz -0.26739 3 1 px -0.26258 4 1 px -0.43836
|
|
12.1 0.59711 -0.07279 1 1 px 0.59509 2 1 px -0.56812 4 1 px 0.37135
|
|
13.1 0.06775 0.31273 1 1 px 0.25069 2 5 s 0.37565 2 1 px -0.39167 2 1 pz 0.26941
|
|
3 1 px 0.85021 3 1 pz -0.32030 4 1 px -0.82560
|
|
1.2 1.92385 -0.51111 2 1 py 0.36248 3 1 py 0.59421 4 1 py 0.50513
|
|
2.2 1.44294 -0.31259 1 1 py 0.54038 2 1 py 0.53338 4 1 py -0.43633
|
|
3.2 0.10739 0.11111 1 1 py 0.75853 2 1 py -0.54356 3 1 py -0.39017 4 1 py 0.58248
|
|
4.2 0.04762 0.38479 1 1 py 0.42914 2 1 py -0.72645 3 1 py 0.86012 4 1 py -0.73501
|
|
|
|
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
|
|
=============================
|
|
|
|
2200 2200 0.89204501
|
|
2020 2200 -0.19899157
|
|
2200 2020 -0.14400570
|
|
2ab0 2ba0 0.09222474
|
|
2ba0 2ab0 0.09222474
|
|
0202 2200 -0.07058106
|
|
baab 2200 -0.06751459
|
|
abba 2200 -0.06751459
|
|
0220 2200 -0.06639330
|
|
ba20 2200 -0.06458908
|
|
ab20 2200 0.06458908
|
|
2200 baab -0.06262411
|
|
2200 abba -0.06262411
|
|
2020 2020 0.05892725
|
|
2200 0202 -0.05865650
|
|
2bb0 2aa0 -0.05815047
|
|
2aa0 2bb0 -0.05815047
|
|
2200 0220 -0.05586624
|
|
|
|
Energy: -168.70501887
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
22b0 2a00 -0.65787573
|
|
22a0 2b00 0.65787573
|
|
2b00 22a0 0.07900654
|
|
2a00 22b0 -0.07900654
|
|
2b20 20a0 -0.07202742
|
|
2a20 20b0 0.07202742
|
|
220b a200 -0.05742965
|
|
220a b200 0.05742965
|
|
|
|
Energy: -168.54717683
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 602.21 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 16.92 7.88 8.92 0.02
|
|
REAL TIME * 19.60 SEC
|
|
DISK USED * 1.93 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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 563 conf 900 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14309 conf 99988 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 )
|
|
Number of active orbitals: 8 ( 4 4 )
|
|
Number of external orbitals: 190 ( 123 67 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.16 sec, npass= 1 Memory used: 2.30 MW
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.70501887
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.51D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 23220
|
|
Number of singly external configurations: 9044140
|
|
Number of doubly external configurations: 1546060
|
|
Total number of contracted configurations: 10613420
|
|
Total number of uncontracted configurations: 962114720
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.29D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 75.48809498
|
|
Core energy: -181.28873209
|
|
Zeroth-order valence energy: -12.27006327
|
|
Zeroth-order total energy: -118.07070038
|
|
First-order energy: -50.63431849
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6948345 words, CPU-Time: 0.44 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 731719 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 1.05254196 -0.01576259 -168.72078146 -0.01576259 -0.44825131 0.53D-01 0.72D-01 6.06
|
|
2 1 1 1.12770026 -0.49138233 -169.19640120 -0.47561974 0.00055746 0.15D-03 0.19D-03 17.93
|
|
3 1 1 1.12770279 -0.49236705 -169.19738592 -0.00098472 -0.00068368 0.26D-05 0.75D-06 30.18
|
|
4 1 1 1.12781026 -0.49240696 -169.19742583 -0.00003991 0.00000738 0.17D-07 0.17D-07 43.32
|
|
5 1 1 1.12781559 -0.49240863 -169.19742750 -0.00000167 -0.00000533 0.41D-09 0.15D-09 56.13
|
|
6 1 1 1.12781657 -0.49240892 -169.19742780 -0.00000030 0.00000006 0.49D-11 0.38D-11 68.95
|
|
7 1 1 1.12781665 -0.49240894 -169.19742782 -0.00000002 -0.00000005 0.13D-12 0.54D-13 81.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.12781665 -0.45406395 -169.15908282
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00777970 0.00404843
|
|
Space S -0.13870458 0.05234942
|
|
Space P -0.30757968 0.07141880
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 9.4% 7.9%
|
|
P 0.1% 74.2% 0.5%
|
|
|
|
Initialization: 2.9%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 81.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00404843 gnorms= 0.05234942 gnormp= 0.07141880 gnorm= 1.12781665
|
|
ecorri= -0.00777970 ecorrs= -0.13870458 ecorrp= -0.30757968 ecorr= -0.49240894
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222002200 0.8920449
|
|
2222220202200 -0.1989920
|
|
2222222002020 -0.1440062
|
|
222222/\02/\0 -0.1262992
|
|
22222/\/\2200 0.1152683
|
|
222222200/\/\ 0.1047669
|
|
222222//02\\0 -0.1007200
|
|
22222/\202200 0.0913420
|
|
2222202022200 -0.0705811
|
|
22222/2\02/0\ -0.0689093
|
|
222222/0\/2\0 -0.0674026
|
|
2222202202200 -0.0663926
|
|
22222/20\/20\ -0.0655749
|
|
2222220202020 0.0589278
|
|
2222222000202 -0.0586566
|
|
22222/2\0/2\0 -0.0571216
|
|
2222222000220 -0.0558657
|
|
|
|
|
|
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 0.00404843 -0.00777969 0.47553558
|
|
Singles 0.05234942 -0.13870457 -0.30083592
|
|
Pairs 0.07141880 -0.30757967 -0.66710860
|
|
Total 1.12781665 -0.45406394 -0.49240894
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.70501887
|
|
Nuclear energy 75.48809498
|
|
Kinetic energy 168.62412819
|
|
One electron energy -376.03334677
|
|
Two electron energy 131.34782397
|
|
Virial quotient -1.00339987
|
|
Correlation energy -0.49240894
|
|
!RSPT2 STATE 1.1 Energy -169.197427819104
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.36874224 0.00000000 1.26419324
|
|
Dipole moment /Debye 0.93718790 0.00000000 3.21304825
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.155818100330
|
|
|
|
Correlation energy -0.50841888
|
|
!RSPT3 STATE 1.1 Energy -169.213437752318
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 602.21 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 225.88 208.96 7.88 8.92 0.02
|
|
REAL TIME * 231.45 SEC
|
|
DISK USED * 1.93 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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 544 conf 864 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14024 conf 99488 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 )
|
|
Number of active orbitals: 8 ( 4 4 )
|
|
Number of external orbitals: 190 ( 123 67 )
|
|
|
|
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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.54717683
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.91D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 23064
|
|
Number of singly external configurations: 9038540
|
|
Number of doubly external configurations: 1546060
|
|
Total number of contracted configurations: 10607664
|
|
Total number of uncontracted configurations: 957175204
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.24D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 75.48809498
|
|
Core energy: -181.28873209
|
|
Zeroth-order valence energy: -12.15842603
|
|
Zeroth-order total energy: -117.95906314
|
|
First-order energy: -50.58811369
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6938114 words, CPU-Time: 0.50 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 731320 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 1.06370993 -0.01911298 -168.56628981 -0.01911298 -0.47241958 0.64D-01 0.75D-01 4.73
|
|
2 1 1 1.14186857 -0.52151517 -169.06869200 -0.50240219 0.00034893 0.17D-03 0.22D-03 17.28
|
|
3 1 1 1.14222812 -0.52267520 -169.06985203 -0.00116003 -0.00072741 0.33D-05 0.85D-06 29.80
|
|
4 1 1 1.14234490 -0.52271883 -169.06989566 -0.00004363 0.00000468 0.22D-07 0.27D-07 42.22
|
|
5 1 1 1.14235108 -0.52272078 -169.06989760 -0.00000194 -0.00000614 0.83D-09 0.21D-09 54.58
|
|
6 1 1 1.14235226 -0.52272113 -169.06989796 -0.00000036 0.00000003 0.84D-11 0.11D-10 66.80
|
|
7 1 1 1.14235236 -0.52272116 -169.06989799 -0.00000003 -0.00000007 0.49D-12 0.11D-12 78.86
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.14235236 -0.48001545 -169.02719228
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00881229 0.00462545
|
|
Space S -0.15511612 0.06354921
|
|
Space P -0.31608704 0.07417770
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.1%
|
|
S 9.6% 8.1%
|
|
P 0.2% 75.2% 0.5%
|
|
|
|
Initialization: 0.9%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 78.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00462545 gnorms= 0.06354921 gnormp= 0.07417770 gnorm= 1.14235236
|
|
ecorri= -0.00881229 ecorrs= -0.15511612 ecorrp= -0.31608704 ecorr= -0.52272116
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/02\00 0.9303768
|
|
222222/0022\0 -0.1117327
|
|
222222/2020\0 0.1018622
|
|
22222220/\200 0.0812176
|
|
2222222/0\/\0 0.0734890
|
|
2222222/00\20 -0.0704717
|
|
2222202/22\00 -0.0701588
|
|
22222/\2/2\00 -0.0646023
|
|
222222//\\200 0.0625492
|
|
2222222/0\/0\ -0.0620950
|
|
222222/20\200 -0.0594984
|
|
2222222/00\02 -0.0587807
|
|
2222222/0\0/\ 0.0569717
|
|
2222222/00\/\ 0.0557122
|
|
222222//\/\\0 -0.0554066
|
|
22222/2/\/\0\ -0.0536621
|
|
2222220/22\00 -0.0536334
|
|
2222222/0\200 0.0534184
|
|
22222/\/22\00 -0.0522788
|
|
|
|
|
|
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 0.00462545 -0.00881229 0.50352857
|
|
Singles 0.06354921 -0.15511612 -0.33783279
|
|
Pairs 0.07417770 -0.31608704 -0.68841694
|
|
Total 1.14235236 -0.48001544 -0.52272116
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.54717683
|
|
Nuclear energy 75.48809498
|
|
Kinetic energy 168.77836096
|
|
One electron energy -375.70867664
|
|
Two electron energy 131.15068368
|
|
Virial quotient -1.00172734
|
|
Correlation energy -0.52272116
|
|
!RSPT2 STATE 1.2 Energy -169.069897987344
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.26759015 0.00000000 1.12584791
|
|
Dipole moment /Debye 0.68010177 0.00000000 2.86143254
|
|
|
|
!RSPT expec <1.2|H|1.2> -169.015112911272
|
|
|
|
Correlation energy -0.53454790
|
|
!RSPT3 STATE 1.2 Energy -169.081724725244
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 602.21 500 700 610 900 950 970 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 19.81 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 430.25 204.37 208.96 7.88 8.92 0.02
|
|
REAL TIME * 438.18 SEC
|
|
DISK USED * 1.93 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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 563 conf 900 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14309 conf 99988 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 )
|
|
Number of active orbitals: 8 ( 4 4 )
|
|
Number of external orbitals: 190 ( 123 67 )
|
|
|
|
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 -168.70501887
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.51D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 23220
|
|
Number of singly external configurations: 9044140
|
|
Number of doubly external configurations: 1546060
|
|
Total number of contracted configurations: 10613420
|
|
Total number of uncontracted configurations: 962114720
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.29D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 75.48809498
|
|
Core energy: -181.28873209
|
|
Zeroth-order valence energy: -7.97694479
|
|
Zeroth-order total energy: -113.77758191
|
|
First-order energy: -54.92743697
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6948345 words, CPU-Time: 0.51 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 731719 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 1.04858596 -0.01457579 -168.71959466 -0.01457579 -0.44271136 0.49D-01 0.71D-01 4.46
|
|
2 1 1 1.12218109 -0.48396396 -169.18898283 -0.46938817 0.00054924 0.13D-03 0.18D-03 16.76
|
|
3 1 1 1.12211167 -0.48485384 -169.18987272 -0.00088988 -0.00063538 0.21D-05 0.63D-06 29.01
|
|
4 1 1 1.12220839 -0.48488958 -169.18990845 -0.00003573 0.00000670 0.13D-07 0.14D-07 41.52
|
|
5 1 1 1.12221233 -0.48489086 -169.18990973 -0.00000128 -0.00000468 0.27D-09 0.11D-09 53.71
|
|
6 1 1 1.12221319 -0.48489108 -169.18990995 -0.00000022 0.00000005 0.30D-11 0.25D-11 65.70
|
|
7 1 1 1.12221325 -0.48489109 -169.18990997 -0.00000001 -0.00000004 0.67D-13 0.31D-13 77.91
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.12221325 -0.44822712 -169.15324599
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00744517 0.00363223
|
|
Space S -0.13493570 0.04837908
|
|
Space P -0.30584625 0.07020194
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.8%
|
|
S 9.7% 8.1%
|
|
P 0.1% 75.5% 0.5%
|
|
|
|
Initialization: 0.9%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 77.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00363223 gnorms= 0.04837908 gnormp= 0.07020194 gnorm= 1.12221325
|
|
ecorri= -0.00744517 ecorrs= -0.13493570 ecorrp= -0.30584625 ecorr= -0.48489109
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222002200 0.8920449
|
|
2222220202200 -0.1989920
|
|
2222222002020 -0.1440062
|
|
222222/\02/\0 -0.1262992
|
|
22222/\/\2200 0.1152683
|
|
222222200/\/\ 0.1047669
|
|
222222//02\\0 -0.1007200
|
|
22222/\202200 0.0913420
|
|
2222202022200 -0.0705811
|
|
22222/2\02/0\ -0.0689093
|
|
222222/0\/2\0 -0.0674026
|
|
2222202202200 -0.0663926
|
|
22222/20\/20\ -0.0655749
|
|
2222220202020 0.0589278
|
|
2222222000202 -0.0586566
|
|
22222/2\0/2\0 -0.0571216
|
|
2222222000220 -0.0558657
|
|
|
|
|
|
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 0.00363223 -0.00744517 0.46878275
|
|
Singles 0.04837908 -0.13493569 -0.29194626
|
|
Pairs 0.07020194 -0.30584625 -0.66172758
|
|
Total 1.12221325 -0.44822711 -0.48489109
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.70501887
|
|
Nuclear energy 75.48809498
|
|
Kinetic energy 168.60360260
|
|
One electron energy -376.01740745
|
|
Two electron energy 131.33940251
|
|
Virial quotient -1.00347743
|
|
Correlation energy -0.48489109
|
|
!RSPT2 STATE 1.1 Energy -169.189909965707
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.36923742 0.00000000 1.26616068
|
|
Dipole moment /Debye 0.93844645 0.00000000 3.21804866
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.158069297460
|
|
|
|
Correlation energy -0.50841919
|
|
!RSPT3 STATE 1.1 Energy -169.213438064709
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 602.21 500 700 610 900 950 970 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 19.81 500 610 700 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 * 634.20 203.95 204.37 208.96 7.88 8.92 0.02
|
|
REAL TIME * 644.44 SEC
|
|
DISK USED * 1.93 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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 544 conf 864 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14024 conf 99488 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 )
|
|
Number of active orbitals: 8 ( 4 4 )
|
|
Number of external orbitals: 190 ( 123 67 )
|
|
|
|
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: 17
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.54717683
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.91D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 23064
|
|
Number of singly external configurations: 9038540
|
|
Number of doubly external configurations: 1546060
|
|
Total number of contracted configurations: 10607664
|
|
Total number of uncontracted configurations: 957175204
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.24D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 75.48809498
|
|
Core energy: -181.28873209
|
|
Zeroth-order valence energy: -8.00486831
|
|
Zeroth-order total energy: -113.80550542
|
|
First-order energy: -54.74167140
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6938114 words, CPU-Time: 0.43 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 731320 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 1.05472905 -0.01641872 -168.56359554 -0.01641872 -0.46135935 0.55D-01 0.72D-01 4.32
|
|
2 1 1 1.13035208 -0.50669965 -169.05387647 -0.49028093 0.00033044 0.13D-03 0.18D-03 16.01
|
|
3 1 1 1.13060031 -0.50769798 -169.05487481 -0.00099834 -0.00063656 0.22D-05 0.63D-06 27.97
|
|
4 1 1 1.13069889 -0.50773434 -169.05491117 -0.00003636 0.00000322 0.12D-07 0.15D-07 39.29
|
|
5 1 1 1.13070307 -0.50773569 -169.05491252 -0.00000135 -0.00000475 0.30D-09 0.11D-09 50.86
|
|
6 1 1 1.13070398 -0.50773593 -169.05491276 -0.00000024 0.00000001 0.28D-11 0.30D-11 62.41
|
|
7 1 1 1.13070404 -0.50773595 -169.05491277 -0.00000001 -0.00000005 0.80D-13 0.30D-13 73.83
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.13070404 -0.46852473 -169.01570156
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00828135 0.00397538
|
|
Space S -0.14725645 0.05463956
|
|
Space P -0.31298694 0.07208910
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.0%
|
|
S 10.3% 8.4%
|
|
P 0.1% 74.4% 0.5%
|
|
|
|
Initialization: 0.9%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 73.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00397538 gnorms= 0.05463956 gnormp= 0.07208910 gnorm= 1.13070404
|
|
ecorri= -0.00828135 ecorrs= -0.14725645 ecorrp= -0.31298694 ecorr= -0.50773595
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/02\00 0.9303768
|
|
222222/0022\0 -0.1117327
|
|
222222/2020\0 0.1018622
|
|
22222220/\200 0.0812176
|
|
2222222/0\/\0 0.0734890
|
|
2222222/00\20 -0.0704717
|
|
2222202/22\00 -0.0701588
|
|
22222/\2/2\00 -0.0646023
|
|
222222//\\200 0.0625492
|
|
2222222/0\/0\ -0.0620950
|
|
222222/20\200 -0.0594984
|
|
2222222/00\02 -0.0587807
|
|
2222222/0\0/\ 0.0569717
|
|
2222222/00\/\ 0.0557122
|
|
222222//\/\\0 -0.0554066
|
|
22222/2/\/\0\ -0.0536621
|
|
2222220/22\00 -0.0536334
|
|
2222222/0\200 0.0534184
|
|
22222/\/22\00 -0.0522788
|
|
|
|
|
|
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 0.00397538 -0.00828135 0.48978710
|
|
Singles 0.05463956 -0.14725645 -0.31916092
|
|
Pairs 0.07208910 -0.31298693 -0.67836213
|
|
Total 1.13070404 -0.46852473 -0.50773595
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.54717683
|
|
Nuclear energy 75.48809498
|
|
Kinetic energy 168.78083626
|
|
One electron energy -375.73583293
|
|
Two electron energy 131.19282517
|
|
Virial quotient -1.00162386
|
|
Correlation energy -0.50773595
|
|
!RSPT2 STATE 1.2 Energy -169.054912773363
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.27075402 0.00000000 1.13142589
|
|
Dipole moment /Debye 0.68814301 0.00000000 2.87560941
|
|
|
|
!RSPT expec <1.2|H|1.2> -169.017990359733
|
|
|
|
Correlation energy -0.53235077
|
|
!RSPT3 STATE 1.2 Energy -169.079527594875
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 602.21 500 700 610 900 950 970 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 19.81 500 610 700 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 * 835.13 200.93 203.95 204.37 208.96 7.88 8.92 0.02
|
|
REAL TIME * 847.66 SEC
|
|
DISK USED * 1.93 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ//MULTI/aug-cc-pVTZ energy= -169.079527594875
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-169.07952759 -169.21343806 -169.08172473 -169.21343775 -168.54717683
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|