1582 lines
68 KiB
Plaintext
1582 lines
68 KiB
Plaintext
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Working directory : /state/partition1/1192709/molpro.tgWMc8h2Oy/
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Global scratch directory : /state/partition1/1192709/molpro.tgWMc8h2Oy/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192709/molpro.tgWMc8h2Oy/
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id : irsamc
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Nodes nprocs
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compute-14-5.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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***,CH3NO, CASPT3(8,7)/aug-cc-pVTZ S0,2A',3A' calculation (nO, nN, piNO, pi*NO, sigm
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memory,2000,m
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file,2,nitroso_sa3cas7_avtz_3ap.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -1.78426612 0.00000000 -1.07224050
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N -0.00541753 0.00000000 1.08060391
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O 2.18814985 0.00000000 0.43452135
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H -0.77343975 0.00000000 -2.86415606
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H -2.97471478 1.66801808 -0.86424584
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H -2.97471478 -1.66801808 -0.86424584}
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BASIS=AVTZ
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INT
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{MULTI
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occ,12,3
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closed,7,1
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wf,24,1,0
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state,3
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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,24,1,0}
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{RS3,shift=0.3
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state,1,2
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wf,24,1,0}
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{RS3,shift=0.3
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state,1,3
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,2
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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state,1,3
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wf,24,1,0}
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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 * CH3NO, CASPT3(8,7)/aug-cc-pVTZ S0,2A',3A' calculation (nO, nN, piNO, p
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64 bit serial version DATE: 10-Dec-21 TIME: 22:21:11
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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 nitroso_sa3cas7_avtz_3ap.wfu assigned. Implementation=df Size= 22.09 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 24.00000000
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_PROGRAM = MULTI
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_DMX(1:3) = -0.90434985 -0.78355463 0.13853191
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.76012108 -0.61854567 -0.29079349
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_DMX_SCF = -0.47941210
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.51060974
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_HOMO = 10.10000000
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_EHOMO = -0.30617871
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_LUMO = 3.20000000
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_ELUMO = 0.23830937
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_ENERGY(1:3) = -168.97033571 -168.79709608 -168.75455118
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -168.84066099
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_ENUC = 70.43881426
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_DATE = 20-Oct-21
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_LASTORB = MCSCF
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_PGROUP = Cs
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_TIME = 09:56:55
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_DMX_CC(1:3) = 7.67848874 7.67848874 7.67848874
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 5.43783335 5.43783335 5.43783335
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_DMX_NUC(1:3) = 0.03881006 0.03881006 0.03881006
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = 0.01430743 0.01430743 0.01430743
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_SYM_CATION = 1.00000000
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_TRDMX(1:2) = 0.01740474 0.18546146
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_TRDMY(1:2) = -0.00000000 -0.00000000
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_TRDMZ(1:2) = -0.00840111 0.07572375
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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 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 33.57 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 O S aug-cc-pVTZ selected for orbital group 3
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Library entry O P aug-cc-pVTZ selected for orbital group 3
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Library entry O D aug-cc-pVTZ selected for orbital group 3
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Library entry O F aug-cc-pVTZ selected for orbital group 3
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Library entry H S aug-cc-pVTZ selected for orbital group 4
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Library entry H P aug-cc-pVTZ selected for orbital group 4
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Library entry H D aug-cc-pVTZ selected for orbital group 4
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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 -1.784266120 0.000000000 -1.072240500
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2 N 7.00 -0.005417530 0.000000000 1.080603910
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3 O 8.00 2.188149850 0.000000000 0.434521350
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4 H 1.00 -0.773439750 0.000000000 -2.864156060
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5 H 1.00 -2.974714780 1.668018080 -0.864245840
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6 H 1.00 -2.974714780 -1.668018080 -0.864245840
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Bond lengths in Bohr (Angstrom)
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1-2 2.792676379 1-4 2.057360281 1-5 2.059784966 1-6 2.059784966 2-3 2.286735779
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( 1.477820697) ( 1.088708175) ( 1.089991263) ( 1.089991263) ( 1.210088462)
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Bond angles
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1-2-3 113.15463206 2-1-4 111.00630683 2-1-5 106.87541123 2-1-6 106.87541123
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4-1-5 111.83339330 4-1-6 111.83339330 5-1-6 108.15319059
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NUCLEAR CHARGE: 24
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NUMBER OF PRIMITIVE AOS: 282
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NUMBER OF SYMMETRY AOS: 249
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NUMBER OF CONTRACTIONS: 207 ( 129A' + 78A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 15 ( 11A' + 4A" )
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NUCLEAR REPULSION ENERGY 70.43881426
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Eigenvalues of metric
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1 0.473E-04 0.739E-04 0.153E-03 0.382E-03 0.511E-03 0.779E-03 0.101E-02 0.117E-02
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2 0.937E-04 0.849E-03 0.156E-02 0.200E-02 0.343E-02 0.466E-02 0.597E-02 0.671E-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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703.070 MB (compressed) written to integral file ( 62.0%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 117408681. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998580 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 141705691. AND WROTE 116123699. INTEGRALS IN 336 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 2.03 SEC
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SORT2 READ 116123699. AND WROTE 117408681. INTEGRALS IN 2682 RECORDS. CPU TIME: 1.35 SEC, REAL TIME: 1.83 SEC
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FILE SIZES: FILE 1: 734.3 MBYTE, FILE 4: 1409.3 MBYTE, TOTAL: 2143.6 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 19 601.88 500 700 610 900 950 970 1002 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 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 7.38 7.25 0.01
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REAL TIME * 9.47 SEC
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DISK USED * 2.02 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: 8 ( 7 1 )
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Number of active orbitals: 7 ( 5 2 )
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Number of external orbitals: 192 ( 117 75 )
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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: 3
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Number of CSFs: 260 (625 determinants, 1225 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2142.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333 0.33333 0.33333
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Number of orbital rotations: 1666 ( 37 closed/active, 894 closed/virtual, 0 active/active, 735 active/virtual )
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Total number of variables: 3541
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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 16 26 0 -168.84066099 -168.84066099 -0.00000000 0.00005115 0.00000000 0.00000001 0.28E-07 1.73
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.69E-08)
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Final energy: -168.84066099
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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 3 1 s 0.99828
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2.1 2.00000 0.00000 2 1 s 0.99905
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3.1 2.00000 0.00000 1 1 s 1.00055
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4.1 2.00000 0.00000 2 2 s 0.39203 3 2 s 0.79307
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5.1 2.00000 0.00000 1 2 s 0.57683 2 2 s 0.45317 3 2 s -0.49786 5 1 s 0.29510
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6.1 2.00000 0.00000 1 2 s -0.48614 1 1 pz 0.33415 2 2 s 0.50005 4 1 s -0.39501
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5 1 s -0.48394
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7.1 2.00000 0.00000 1 1 px -0.54558 1 1 pz 0.42917 4 1 s -0.66820 4 3 s 0.37397
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5 1 s 0.52011 5 3 s -0.26986
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8.1 1.00000 0.00000 2 2 s -0.30323 2 1 px -0.60573 3 1 px 0.67964
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9.1 1.00000 0.00000 2 2 s -0.31620 2 1 pz -0.56952 3 1 px -0.30371 3 1 pz -0.57614
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10.1 1.00000 0.00000 2 2 s -0.25567 2 1 pz -0.61856 3 1 pz 0.75724
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11.1 1.00000 0.00000 1 4 s 0.53603 1 3 px -0.29835 1 3 pz -0.32262 1 4 px -0.52492
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1 4 pz -0.58946 2 5 s 0.51882 2 4 px -0.44551 3 5 s 0.66032
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4 3 s -0.37619 4 4 s -0.51901 5 3 s -0.51703 5 4 s -0.78836
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12.1 1.00000 0.00000 2 2 s 0.66028 2 4 s 0.50347 2 5 s 0.31054 2 1 px 1.06436
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2 1 pz -0.31458 3 2 s -0.54118 3 4 s -0.55758 3 5 s -0.34638
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3 1 px 1.10105 3 1 pz -0.30786
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1.2 2.00000 0.00000 1 1 py 0.68861 5 1 s 0.82807 5 3 s -0.42248
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2.2 1.00000 0.00000 2 1 py 0.55966 3 1 py 0.71902
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3.2 1.00000 0.00000 2 1 py 0.78040 3 1 py -0.70671
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CI Coefficients of symmetry 1
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=============================
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22200 20 0.96016840 0.06414634 -0.09902512
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22000 22 -0.08017203 0.94874379 -0.04620605
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22ab0 20 0.06580365 0.03839426 0.67393916
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22ba0 20 -0.06580365 -0.03839426 -0.67393916
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20200 22 -0.00843127 -0.26736384 0.01623223
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22200 02 -0.19557429 -0.03776914 0.02175480
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22ab0 02 -0.01194589 -0.00696263 -0.10823634
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22ba0 02 0.01194589 0.00696263 0.10823634
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2a2b0 ba -0.01212805 -0.00516285 -0.08980377
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2b2a0 ab -0.01212805 -0.00516285 -0.08980377
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02202 20 -0.07003881 -0.00523169 0.00744543
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02002 22 0.00548592 -0.06961596 0.00342100
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a220b ba -0.06183455 -0.00252722 0.00677324
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b220a ab -0.06183455 -0.00252722 0.00677324
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2a2b0 ab 0.00946654 0.00318782 0.06020903
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2b2a0 ba 0.00946654 0.00318782 0.06020903
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bab0a 22 0.00677731 -0.05493207 0.00242547
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aba0b 22 0.00677731 -0.05493207 0.00242547
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Energy: -168.97033571 -168.79709608 -168.75455118
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -168.970335710076
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Nuclear energy 70.43881426
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Kinetic energy 169.43084253
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One electron energy -370.43617924
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Two electron energy 131.02702927
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Virial ratio 1.99728204
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!MCSCF STATE 1.1 Dipole moment -0.90434985 0.00000000 -0.76012108
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Dipole moment /Debye -2.29862805 0.00000000 -1.93203507
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Results for state 2.1
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=====================
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!MCSCF STATE 2.1 Energy -168.797096080062
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Nuclear energy 70.43881426
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Kinetic energy 169.48328714
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One electron energy -370.30849720
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Two electron energy 131.07258686
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Virial ratio 1.99595128
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!MCSCF STATE 2.1 Dipole moment -0.78355463 0.00000000 -0.61854567
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Dipole moment /Debye -1.99159722 0.00000000 -1.57218628
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Results for state 3.1
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=====================
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!MCSCF STATE 3.1 Energy -168.754551177071
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Nuclear energy 70.43881426
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Kinetic energy 167.39195358
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One electron energy -364.27449572
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Two electron energy 125.08113028
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Virial ratio 2.00814016
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!MCSCF STATE 3.1 Dipole moment 0.13853193 0.00000000 -0.29079335
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Dipole moment /Debye 0.35211304 0.00000000 -0.73912298
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State-averaged charge density matrix saved on record 2142.2 (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> -0.904349854334 au = -2.298628052788 Debye
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!MCSCF expec <2.1|DMX|2.1> -0.783554629446 au = -1.991597215950 Debye
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!MCSCF expec <3.1|DMX|3.1> 0.138531928460 au = 0.352113040589 Debye
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!MCSCF expec <1.1|DMZ|1.1> -0.760121077687 au = -1.932035068412 Debye
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!MCSCF expec <2.1|DMZ|2.1> -0.618545670610 au = -1.572186276782 Debye
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!MCSCF expec <3.1|DMZ|3.1> -0.290793353376 au = -0.739122980372 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|DMX|2.1> 0.017404739383 au = 0.044238434945 Debye
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!MCSCF trans <1.1|DMX|3.1> 0.185461460763 au = 0.471396013809 Debye
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!MCSCF trans <1.1|DMZ|2.1> -0.008401114488 au = -0.021353503122 Debye
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!MCSCF trans <1.1|DMZ|3.1> 0.075723772831 au = 0.192470632531 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 -20.70850 3 1 s 0.99828
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2.1 2.00000 -15.70772 2 1 s 0.99905
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3.1 2.00000 -11.31682 1 1 s 1.00055
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4.1 2.00000 -1.35471 2 2 s 0.39203 3 2 s 0.79307
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5.1 2.00000 -1.10834 1 2 s 0.57683 2 2 s 0.45317 3 2 s -0.49786 5 1 s 0.29510
|
|
6.1 2.00000 -0.84329 1 2 s -0.48614 1 1 pz 0.33415 2 2 s 0.50005 4 1 s -0.39501
|
|
5 1 s -0.48394
|
|
7.1 2.00000 -0.63740 1 1 px -0.54558 1 1 pz 0.42917 4 1 s -0.66820 4 3 s 0.37397
|
|
5 1 s 0.52011 5 3 s -0.26986
|
|
8.1 1.97377 -0.97361 2 2 s -0.32176 2 1 px -0.59611 3 1 px 0.65960 3 1 pz -0.27219
|
|
9.1 1.93220 -0.66092 2 2 s -0.29170 2 1 pz -0.55364 3 1 px -0.35317 3 1 pz -0.57612
|
|
10.1 1.06258 -0.25718 2 2 s -0.25754 2 1 pz -0.62704 3 1 pz 0.74212
|
|
11.1 0.33542 0.03387 1 4 s 0.54173 1 3 px -0.29655 1 3 pz -0.32269 1 4 px -0.52509
|
|
1 4 pz -0.58991 2 5 s 0.52503 2 4 px -0.44470 3 5 s 0.65571
|
|
4 3 s -0.37692 4 4 s -0.51931 5 3 s -0.51952 5 4 s -0.78810
|
|
12.1 0.02858 0.76902 2 2 s 0.65909 2 4 s 0.50172 2 5 s 0.30727 2 1 px 1.06598
|
|
2 1 pz -0.31692 3 2 s -0.54140 3 4 s -0.55887 3 5 s -0.34999
|
|
3 1 px 1.09908 3 1 pz -0.30818
|
|
1.2 2.00000 -0.63126 1 1 py 0.68861 5 1 s 0.82807 5 3 s -0.42248
|
|
2.2 1.93386 -0.64833 2 1 py 0.52236 3 1 py 0.75144
|
|
3.2 0.73359 -0.09239 2 1 py 0.80584 3 1 py -0.67213
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
22200 20 0.95854740 0.06744360 -0.03226618
|
|
22000 22 -0.08064078 0.94872194 -0.04614136
|
|
22ab0 20 0.01734548 0.03493353 0.67456625
|
|
22ba0 20 -0.01734548 -0.03493353 -0.67456625
|
|
20200 22 -0.00828081 -0.26274875 0.01340210
|
|
22200 02 -0.19060955 -0.03801106 0.01160175
|
|
22ab0 02 -0.00179561 -0.00515342 -0.10870883
|
|
22ba0 02 0.00179561 0.00515342 0.10870883
|
|
2a2b0 ba -0.01214171 -0.00509703 -0.08810538
|
|
2b2a0 ab -0.01214171 -0.00509703 -0.08810538
|
|
22200 ab 0.08737163 0.00631373 0.00539475
|
|
22200 ba -0.08737163 -0.00631373 -0.00539475
|
|
02202 20 -0.06803157 -0.00527976 0.00283474
|
|
02002 22 0.00540369 -0.06790769 0.00332634
|
|
22020 20 -0.00647620 -0.00604253 -0.06497366
|
|
b220a ab -0.06020998 -0.00277519 0.00324996
|
|
a220b ba -0.06020998 -0.00277519 0.00324996
|
|
2a2b0 ab 0.00951702 0.00311818 0.05892462
|
|
2b2a0 ba 0.00951702 0.00311818 0.05892462
|
|
bab0a 22 0.00656725 -0.05272130 0.00237758
|
|
aba0b 22 0.00656725 -0.05272130 0.00237758
|
|
|
|
Energy: -168.97033571 -168.79709608 -168.75455118
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 632.44 500 700 610 900 950 970 1002 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 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 10.34 2.96 7.25 0.01
|
|
REAL TIME * 12.70 SEC
|
|
DISK USED * 2.02 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: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 6168 conf 20664 CSFs
|
|
N-2 el internal: 5247 conf 28228 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: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 5 ( 4 1 )
|
|
Number of active orbitals: 7 ( 5 2 )
|
|
Number of external orbitals: 192 ( 117 75 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.02 sec, npass= 1 Memory used: 2.00 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.97033571
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20664
|
|
|
|
Number of internal configurations: 4066
|
|
Number of singly external configurations: 1986852
|
|
Number of doubly external configurations: 1344132
|
|
Total number of contracted configurations: 3335050
|
|
Total number of uncontracted configurations: 264385690
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 70.43881426
|
|
Core energy: -166.69477322
|
|
Zeroth-order valence energy: -13.20660306
|
|
Zeroth-order total energy: -109.46256202
|
|
First-order energy: -59.50777369
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 307040 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 1.03618878 -0.01085663 -168.98119234 -0.01085663 -0.50241126 0.36D-01 0.87D-01 2.02
|
|
2 1 1 1.12195714 -0.53278112 -169.50311683 -0.52192448 0.00277071 0.52D-03 0.25D-03 3.78
|
|
3 1 1 1.11919815 -0.53399477 -169.50433048 -0.00121366 -0.00147042 0.15D-04 0.37D-05 5.54
|
|
4 1 1 1.11947282 -0.53412359 -169.50445930 -0.00012881 0.00009856 0.54D-06 0.14D-06 7.30
|
|
5 1 1 1.11947372 -0.53412546 -169.50446117 -0.00000187 -0.00003957 0.27D-07 0.42D-08 9.05
|
|
6 1 1 1.11947711 -0.53412657 -169.50446228 -0.00000111 0.00000356 0.14D-08 0.22D-09 10.78
|
|
7 1 1 1.11947753 -0.53412667 -169.50446238 -0.00000010 -0.00000149 0.92D-10 0.97D-11 12.54
|
|
8 1 1 1.11947758 -0.53412669 -169.50446240 -0.00000002 0.00000015 0.62D-11 0.61D-12 14.28
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11947758 -0.49828341 -169.46861912
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00493515 0.00228143
|
|
Space S -0.10775191 0.03384484
|
|
Space P -0.38559635 0.08335132
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 10.1% 7.4%
|
|
P 0.3% 64.5% 2.5%
|
|
|
|
Initialization: 11.8%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 14.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00228143 gnorms= 0.03384484 gnormp= 0.08335132 gnorm= 1.11947758
|
|
ecorri= -0.00493515 ecorrs= -0.10775191 ecorrp= -0.38559635 ecorr= -0.53412669
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222200220 0.9585474
|
|
222222200202 -0.1906100
|
|
2222222002/\ 0.1235619
|
|
2222/220\2/\ 0.1005161
|
|
222222000222 -0.0806410
|
|
222202202220 -0.0680316
|
|
|
|
|
|
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 0.00228143 -0.00493515 0.52354630
|
|
Singles 0.03384484 -0.10775185 -0.23100570
|
|
Pairs 0.08335132 -0.38559633 -0.82666728
|
|
Total 1.11947758 -0.49828334 -0.53412669
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.97033571
|
|
Nuclear energy 70.43881426
|
|
Kinetic energy 169.30857422
|
|
One electron energy -369.51053883
|
|
Two electron energy 129.56726217
|
|
Virial quotient -1.00115699
|
|
Correlation energy -0.53412669
|
|
!RSPT2 STATE 1.1 Energy -169.504462397097
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.78493292 0.00000000 -0.64569212
|
|
Dipole moment /Debye -1.99510048 0.00000000 -1.64118567
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.466141913021
|
|
|
|
Correlation energy -0.55504392
|
|
!RSPT3 STATE 1.1 Energy -169.525379627132
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 632.44 500 700 610 900 950 970 1002 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 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 46.88 36.54 2.96 7.25 0.01
|
|
REAL TIME * 50.22 SEC
|
|
DISK USED * 2.02 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 6168 conf 20664 CSFs
|
|
N-2 el internal: 5247 conf 28228 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: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 5 ( 4 1 )
|
|
Number of active orbitals: 7 ( 5 2 )
|
|
Number of external orbitals: 192 ( 117 75 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -168.79709608
|
|
1 -168.97033571
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20664
|
|
|
|
Number of internal configurations: 4066
|
|
Number of singly external configurations: 1986852
|
|
Number of doubly external configurations: 1344132
|
|
Total number of contracted configurations: 3335050
|
|
Total number of uncontracted configurations: 264385690
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 70.43881426
|
|
Core energy: -166.69477322
|
|
Zeroth-order valence energy: -12.92088128
|
|
Zeroth-order total energy: -109.17684024
|
|
First-order energy: -59.62025584
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 307040 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.03652141 -0.01095642 -168.80805250 -0.01095642 -0.50322238 0.37D-01 0.87D-01 0.82
|
|
2 1 2 1.12234341 -0.53413921 -169.33123529 -0.52318279 0.00246200 0.61D-03 0.30D-03 2.57
|
|
3 1 2 1.11962547 -0.53566043 -169.33275651 -0.00152121 -0.00161167 0.19D-04 0.50D-05 4.32
|
|
4 1 2 1.12001195 -0.53583252 -169.33292860 -0.00017209 0.00011394 0.79D-06 0.19D-06 6.06
|
|
5 1 2 1.12000447 -0.53583237 -169.33292845 0.00000015 -0.00004618 0.46D-07 0.66D-08 7.81
|
|
6 1 2 1.12001051 -0.53583431 -169.33293039 -0.00000194 0.00000476 0.29D-08 0.38D-09 9.55
|
|
7 1 2 1.12001078 -0.53583436 -169.33293044 -0.00000005 -0.00000190 0.22D-09 0.19D-10 11.31
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.12001078 -0.49983113 -169.29692721
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00544087 0.00234194
|
|
Space S -0.11014104 0.03459019
|
|
Space P -0.38424922 0.08307865
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.6%
|
|
S 11.2% 8.2%
|
|
P 0.4% 69.2% 2.7%
|
|
|
|
Initialization: 1.2%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 11.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00234194 gnorms= 0.03459019 gnormp= 0.08307865 gnorm= 1.12001078
|
|
ecorri= -0.00544087 ecorrs= -0.11014104 ecorrp= -0.38424922 ecorr= -0.53583436
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222000222 0.9487219
|
|
222220200222 -0.2627489
|
|
222202002222 -0.0679077
|
|
222222200220 0.0674435
|
|
2222//\0\222 0.0670139
|
|
2222/\/0\222 -0.0667520
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00234194 -0.00544087 0.52416906
|
|
Singles 0.03459019 -0.11014121 -0.23614935
|
|
Pairs 0.08307865 -0.38424929 -0.82385407
|
|
Total 1.12001078 -0.49983137 -0.53583436
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.79709608
|
|
Nuclear energy 70.43881426
|
|
Kinetic energy 169.40937429
|
|
One electron energy -369.44091297
|
|
Two electron energy 129.66916827
|
|
Virial quotient -0.99954876
|
|
Correlation energy -0.53583436
|
|
!RSPT2 STATE 2.1 Energy -169.332930441852
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment -0.71822638 0.00000000 -0.56515997
|
|
Dipole moment /Debye -1.82554938 0.00000000 -1.43649336
|
|
|
|
!RSPT expec <2.1|H|2.1> -169.293496647001
|
|
|
|
Correlation energy -0.55597413
|
|
!RSPT3 STATE 2.1 Energy -169.353070206648
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 632.44 500 700 610 900 950 970 1002 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 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 80.54 33.66 36.54 2.96 7.25 0.01
|
|
REAL TIME * 84.66 SEC
|
|
DISK USED * 2.02 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 6168 conf 20664 CSFs
|
|
N-2 el internal: 5247 conf 28228 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: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 5 ( 4 1 )
|
|
Number of active orbitals: 7 ( 5 2 )
|
|
Number of external orbitals: 192 ( 117 75 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -168.75455118
|
|
2 -168.79709608
|
|
1 -168.97033571
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20664
|
|
|
|
Number of internal configurations: 4066
|
|
Number of singly external configurations: 1986852
|
|
Number of doubly external configurations: 1344132
|
|
Total number of contracted configurations: 3335050
|
|
Total number of uncontracted configurations: 264385690
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.37D+00 FXMAX= 0.63D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 70.43881426
|
|
Core energy: -166.69477322
|
|
Zeroth-order valence energy: -16.38023326
|
|
Zeroth-order total energy: -112.63619222
|
|
First-order energy: -56.11835895
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 307040 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 3 1.04781414 -0.01434424 -168.76889542 -0.01434424 -0.47129807 0.48D-01 0.74D-01 1.01
|
|
2 1 3 1.12632706 -0.52355729 -169.27810847 -0.50921305 -0.00185100 0.52D-03 0.16D-03 2.76
|
|
3 1 3 1.13054847 -0.52678955 -169.28134073 -0.00323226 -0.00130661 0.19D-04 0.24D-05 4.51
|
|
4 1 3 1.13094939 -0.52696055 -169.28151173 -0.00017100 -0.00008096 0.13D-05 0.13D-06 6.26
|
|
5 1 3 1.13101630 -0.52698316 -169.28153434 -0.00002261 -0.00004040 0.10D-06 0.95D-08 8.01
|
|
6 1 3 1.13102975 -0.52698738 -169.28153856 -0.00000422 -0.00000488 0.11D-07 0.79D-09 9.77
|
|
7 1 3 1.13103376 -0.52698858 -169.28153975 -0.00000119 -0.00000201 0.11D-08 0.82D-10 11.53
|
|
8 1 3 1.13103483 -0.52698889 -169.28154007 -0.00000032 -0.00000034 0.14D-09 0.80D-11 13.29
|
|
9 1 3 1.13103518 -0.52698900 -169.28154017 -0.00000010 -0.00000013 0.16D-10 0.94D-12 15.05
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 3 1.13103518 -0.48767844 -169.24222962
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00723938 0.00404966
|
|
Space S -0.13485599 0.05013363
|
|
Space P -0.34558307 0.07685188
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.7%
|
|
S 11.3% 8.0%
|
|
P 0.3% 69.8% 2.8%
|
|
|
|
Initialization: 1.0%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 15.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00404966 gnorms= 0.05013363 gnormp= 0.07685188 gnorm= 1.13103518
|
|
ecorri= -0.00723938 ecorrs= -0.13485599 ecorrp= -0.34558307 ecorr= -0.52698900
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/\0220 0.9539809
|
|
222222/\0202 -0.1537367
|
|
22222/2\02/\ 0.1470305
|
|
2222/2/\\2/\ 0.0788196
|
|
222202/\2220 -0.0659076
|
|
222222020220 -0.0649733
|
|
22222/2\0220 -0.0564954
|
|
2222//2\\220 -0.0551040
|
|
22222/2/02\\ 0.0505422
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00404966 -0.00723938 0.51134309
|
|
Singles 0.05013363 -0.13485595 -0.29145275
|
|
Pairs 0.07685188 -0.34558306 -0.74687933
|
|
Total 1.13103518 -0.48767839 -0.52698900
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.75455118
|
|
Nuclear energy 70.43881426
|
|
Kinetic energy 168.57611566
|
|
One electron energy -365.06853248
|
|
Two electron energy 125.34817804
|
|
Virial quotient -1.00418461
|
|
Correlation energy -0.52698900
|
|
!RSPT2 STATE 3.1 Energy -169.281540174717
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.03873807 0.00000000 -0.42189660
|
|
Dipole moment /Debye 0.09846235 0.00000000 -1.07235420
|
|
|
|
!RSPT expec <3.1|H|3.1> -169.231049662850
|
|
|
|
Correlation energy -0.53893656
|
|
!RSPT3 STATE 3.1 Energy -169.293487738277
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 632.44 500 700 610 900 950 970 1002 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 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 117.83 37.29 33.66 36.54 2.96 7.25 0.01
|
|
REAL TIME * 122.86 SEC
|
|
DISK USED * 2.02 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: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 6168 conf 20664 CSFs
|
|
N-2 el internal: 5247 conf 28228 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: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 5 ( 4 1 )
|
|
Number of active orbitals: 7 ( 5 2 )
|
|
Number of external orbitals: 192 ( 117 75 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.97033571
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20664
|
|
|
|
Number of internal configurations: 4066
|
|
Number of singly external configurations: 1986852
|
|
Number of doubly external configurations: 1344132
|
|
Total number of contracted configurations: 3335050
|
|
Total number of uncontracted configurations: 264385690
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 70.43881426
|
|
Core energy: -166.69477322
|
|
Zeroth-order valence energy: -8.77704998
|
|
Zeroth-order total energy: -105.03300894
|
|
First-order energy: -63.93732677
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 307040 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 1.03285471 -0.00985641 -168.98019212 -0.00985641 -0.49898667 0.33D-01 0.86D-01 0.48
|
|
2 1 1 1.11877268 -0.52889444 -169.49923015 -0.51903803 0.00241967 0.40D-03 0.23D-03 2.24
|
|
3 1 1 1.11604347 -0.52997095 -169.50030666 -0.00107651 -0.00136000 0.11D-04 0.29D-05 4.00
|
|
4 1 1 1.11630763 -0.53009072 -169.50042643 -0.00011977 0.00008102 0.35D-06 0.11D-06 5.76
|
|
5 1 1 1.11631043 -0.53009285 -169.50042856 -0.00000213 -0.00003473 0.17D-07 0.30D-08 7.52
|
|
6 1 1 1.11631335 -0.53009380 -169.50042951 -0.00000095 0.00000276 0.78D-09 0.16D-09 9.27
|
|
7 1 1 1.11631382 -0.53009392 -169.50042963 -0.00000012 -0.00000124 0.45D-10 0.66D-11 11.02
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.11631382 -0.49519977 -169.46553548
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00470665 0.00196733
|
|
Space S -0.10538840 0.03124929
|
|
Space P -0.38510471 0.08309720
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 11.3% 8.3%
|
|
P 0.4% 71.7% 3.0%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 11.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00196733 gnorms= 0.03124929 gnormp= 0.08309720 gnorm= 1.11631382
|
|
ecorri= -0.00470665 ecorrs= -0.10538840 ecorrp= -0.38510471 ecorr= -0.53009392
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222200220 0.9585474
|
|
222222200202 -0.1906100
|
|
2222222002/\ 0.1235619
|
|
2222/220\2/\ 0.1005161
|
|
222222000222 -0.0806410
|
|
222202202220 -0.0680316
|
|
|
|
|
|
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 0.00196733 -0.00470665 0.52001740
|
|
Singles 0.03124929 -0.10538846 -0.22562922
|
|
Pairs 0.08309720 -0.38510474 -0.82448210
|
|
Total 1.11631382 -0.49519986 -0.53009392
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.97033571
|
|
Nuclear energy 70.43881426
|
|
Kinetic energy 169.36869996
|
|
One electron energy -369.61569871
|
|
Two electron energy 129.67645482
|
|
Virial quotient -1.00077777
|
|
Correlation energy -0.53009392
|
|
!RSPT2 STATE 1.1 Energy -169.500429626163
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.80999604 0.00000000 -0.66627497
|
|
Dipole moment /Debye -2.05880457 0.00000000 -1.69350205
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.466816543734
|
|
|
|
Correlation energy -0.55422846
|
|
!RSPT3 STATE 1.1 Energy -169.524564174766
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 632.44 500 700 610 900 950 970 1002 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 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 151.09 33.26 37.29 33.66 36.54 2.96 7.25 0.01
|
|
REAL TIME * 156.90 SEC
|
|
DISK USED * 2.02 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 6168 conf 20664 CSFs
|
|
N-2 el internal: 5247 conf 28228 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: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 5 ( 4 1 )
|
|
Number of active orbitals: 7 ( 5 2 )
|
|
Number of external orbitals: 192 ( 117 75 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -168.79709608
|
|
1 -168.97033571
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20664
|
|
|
|
Number of internal configurations: 4066
|
|
Number of singly external configurations: 1986852
|
|
Number of doubly external configurations: 1344132
|
|
Total number of contracted configurations: 3335050
|
|
Total number of uncontracted configurations: 264385690
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 70.43881426
|
|
Core energy: -166.69477322
|
|
Zeroth-order valence energy: -8.51480346
|
|
Zeroth-order total energy: -104.77076242
|
|
First-order energy: -64.02633366
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 307040 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.03311553 -0.00993466 -168.80703074 -0.00993466 -0.49930923 0.33D-01 0.86D-01 0.82
|
|
2 1 2 1.11903277 -0.52978039 -169.32687647 -0.51984573 0.00216207 0.47D-03 0.27D-03 2.57
|
|
3 1 2 1.11638233 -0.53114905 -169.32824513 -0.00136865 -0.00148530 0.14D-04 0.39D-05 4.31
|
|
4 1 2 1.11674154 -0.53130515 -169.32840123 -0.00015610 0.00009541 0.48D-06 0.15D-06 6.05
|
|
5 1 2 1.11673800 -0.53130576 -169.32840184 -0.00000061 -0.00004006 0.25D-07 0.46D-08 7.79
|
|
6 1 2 1.11674284 -0.53130731 -169.32840339 -0.00000155 0.00000372 0.13D-08 0.26D-09 9.53
|
|
7 1 2 1.11674323 -0.53130739 -169.32840347 -0.00000009 -0.00000152 0.82D-10 0.11D-10 11.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.11674323 -0.49628443 -169.29338051
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00525998 0.00215745
|
|
Space S -0.10742153 0.03184567
|
|
Space P -0.38360291 0.08274010
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.7%
|
|
S 11.3% 8.0%
|
|
P 0.4% 69.2% 2.8%
|
|
|
|
Initialization: 1.2%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 11.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00215745 gnorms= 0.03184567 gnormp= 0.08274010 gnorm= 1.11674323
|
|
ecorri= -0.00525998 ecorrs= -0.10742153 ecorrp= -0.38360291 ecorr= -0.53130739
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222000222 0.9487219
|
|
222220200222 -0.2627489
|
|
222202002222 -0.0679077
|
|
222222200220 0.0674435
|
|
2222//\0\222 0.0670139
|
|
2222/\/0\222 -0.0667520
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00215745 -0.00525997 0.52004520
|
|
Singles 0.03184567 -0.10742163 -0.23000472
|
|
Pairs 0.08274010 -0.38360297 -0.82134787
|
|
Total 1.11674323 -0.49628457 -0.53130739
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.79709608
|
|
Nuclear energy 70.43881426
|
|
Kinetic energy 169.46232378
|
|
One electron energy -369.53503880
|
|
Two electron energy 129.76782107
|
|
Virial quotient -0.99920973
|
|
Correlation energy -0.53130739
|
|
!RSPT2 STATE 2.1 Energy -169.328403473912
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment -0.73212159 0.00000000 -0.57649016
|
|
Dipole moment /Debye -1.86086748 0.00000000 -1.46529182
|
|
|
|
!RSPT expec <2.1|H|2.1> -169.294317927410
|
|
|
|
Correlation energy -0.55526922
|
|
!RSPT3 STATE 2.1 Energy -169.352365301254
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 632.44 500 700 610 900 950 970 1002 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 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 184.72 33.63 33.26 37.29 33.66 36.54 2.96 7.25 0.01
|
|
REAL TIME * 191.28 SEC
|
|
DISK USED * 2.02 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 4102 conf 7980 CSFs
|
|
N-1 el internal: 6168 conf 20664 CSFs
|
|
N-2 el internal: 5247 conf 28228 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: 10
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 5 ( 4 1 )
|
|
Number of active orbitals: 7 ( 5 2 )
|
|
Number of external orbitals: 192 ( 117 75 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -168.75455118
|
|
2 -168.79709608
|
|
1 -168.97033571
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 20664
|
|
|
|
Number of internal configurations: 4066
|
|
Number of singly external configurations: 1986852
|
|
Number of doubly external configurations: 1344132
|
|
Total number of contracted configurations: 3335050
|
|
Total number of uncontracted configurations: 264385690
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.37D+00 FXMAX= 0.63D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 70.43881426
|
|
Core energy: -166.69477322
|
|
Zeroth-order valence energy: -12.20080395
|
|
Zeroth-order total energy: -108.45676291
|
|
First-order energy: -60.29778827
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 307040 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 3 1.04034846 -0.01210454 -168.76665571 -0.01210454 -0.46226567 0.40D-01 0.72D-01 1.00
|
|
2 1 3 1.11612481 -0.51079333 -169.26534450 -0.49868879 -0.00161734 0.34D-03 0.14D-03 2.76
|
|
3 1 3 1.11987838 -0.51363676 -169.26818794 -0.00284344 -0.00111324 0.92D-05 0.16D-05 4.52
|
|
4 1 3 1.12018472 -0.51376486 -169.26831604 -0.00012810 -0.00005797 0.35D-06 0.59D-07 6.29
|
|
5 1 3 1.12022209 -0.51377742 -169.26832860 -0.00001256 -0.00002914 0.18D-07 0.24D-08 8.06
|
|
6 1 3 1.12022734 -0.51377908 -169.26833025 -0.00000165 -0.00000280 0.99D-09 0.14D-09 9.82
|
|
7 1 3 1.12022855 -0.51377942 -169.26833060 -0.00000035 -0.00000114 0.63D-10 0.81D-11 11.58
|
|
8 1 3 1.12022876 -0.51377948 -169.26833066 -0.00000006 -0.00000015 0.43D-11 0.55D-12 13.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 3 1.12022876 -0.47771086 -169.23226203
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00665094 0.00306677
|
|
Space S -0.12769006 0.04191648
|
|
Space P -0.34336986 0.07524550
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.2%
|
|
S 11.2% 8.0%
|
|
P 0.3% 69.3% 2.8%
|
|
|
|
Initialization: 1.0%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 13.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00306677 gnorms= 0.04191648 gnormp= 0.07524550 gnorm= 1.12022876
|
|
ecorri= -0.00665094 ecorrs= -0.12769006 ecorrp= -0.34336986 ecorr= -0.51377948
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/\0220 0.9539809
|
|
222222/\0202 -0.1537367
|
|
22222/2\02/\ 0.1470305
|
|
2222/2/\\2/\ 0.0788196
|
|
222202/\2220 -0.0659076
|
|
222222020220 -0.0649733
|
|
22222/2\0220 -0.0564954
|
|
2222//2\\220 -0.0551040
|
|
22222/2/02\\ 0.0505422
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00306677 -0.00665094 0.49947319
|
|
Singles 0.04191648 -0.12769000 -0.27466203
|
|
Pairs 0.07524550 -0.34336984 -0.73859065
|
|
Total 1.12022876 -0.47771078 -0.51377948
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.75455118
|
|
Nuclear energy 70.43881426
|
|
Kinetic energy 168.47056407
|
|
One electron energy -364.92998072
|
|
Two electron energy 125.22283580
|
|
Virial quotient -1.00473535
|
|
Correlation energy -0.51377948
|
|
!RSPT2 STATE 3.1 Energy -169.268330660076
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.03214327 0.00000000 -0.40952330
|
|
Dipole moment /Debye 0.08170005 0.00000000 -1.04090440
|
|
|
|
!RSPT expec <3.1|H|3.1> -169.233985346196
|
|
|
|
Correlation energy -0.53707595
|
|
!RSPT3 STATE 3.1 Energy -169.291627124865
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 632.44 500 700 610 900 950 970 1002 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 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 220.28 35.55 33.63 33.26 37.29 33.66 36.54 2.96 7.25 0.01
|
|
REAL TIME * 227.69 SEC
|
|
DISK USED * 2.02 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -169.291627124865
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-169.29162712 -169.35236530 -169.52456417 -169.29348774 -169.35307021 -169.52537963 -168.75455118
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|