1157 lines
48 KiB
Plaintext
1157 lines
48 KiB
Plaintext
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Working directory : /state/partition1/1192707/molpro.RjULjN3uik/
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Global scratch directory : /state/partition1/1192707/molpro.RjULjN3uik/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1192707/molpro.RjULjN3uik/
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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(4,4)/aug-cc-pVTZ S0, triplet 1A' calculation (piNO, pi*NO, sigmaNO
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memory,2000,m
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file,2,nitroso_sa2cas4_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,11,3
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closed,9,1
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wf,24,1,0
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wf,24,1,2
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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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wf,24,1,2}
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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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wf,24,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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(4,4)/aug-cc-pVTZ S0, triplet 1A' calculation (piNO, pi*N
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64 bit serial version DATE: 10-Dec-21 TIME: 22:16:16
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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_sa2cas4_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(1:2) = -0.67472489 -0.43625276
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.54183055 -0.60826556
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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(1:2) = -168.98054116 -168.77778828
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -168.87916472
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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(1:2) = 4.03689796 4.03689796
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 2.10536000 2.10536000
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_DMX_NUC(1:2) = 0.03881006 0.03881006
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.01430743 0.01430743
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_SYM_CATION = 1.00000000
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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 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 * 0.12 0.02
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REAL TIME * 0.17 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: 1.35 SEC, REAL TIME: 2.02 SEC
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SORT2 READ 116123699. AND WROTE 117408681. INTEGRALS IN 2682 RECORDS. CPU TIME: 1.32 SEC, REAL TIME: 1.79 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 * 7.35 7.23 0.02
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REAL TIME * 9.38 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: 10 ( 9 1 )
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Number of active orbitals: 4 ( 2 2 )
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Number of external orbitals: 193 ( 118 75 )
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State symmetry 1
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 12 (20 determinants, 36 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 7 (8 determinants, 16 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: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1543 ( 20 closed/active, 1137 closed/virtual, 0 active/active, 386 active/virtual )
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Total number of variables: 1571
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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 3 4 0 -168.87916472 -168.87916472 -0.00000000 0.00000000 0.00000000 0.00000000 0.86E-10 1.43
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.25E-11)
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Final energy: -168.87916472
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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 0.99815
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2.1 2.00000 0.00000 2 1 s 0.99899
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3.1 2.00000 0.00000 1 1 s 1.00052
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4.1 2.00000 0.00000 2 2 s 0.40085 3 2 s 0.77486
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5.1 2.00000 0.00000 1 2 s 0.59059 2 2 s 0.42704 3 2 s -0.48437 5 1 s 0.30888
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6.1 2.00000 0.00000 1 2 s -0.45345 1 1 pz 0.27882 2 2 s 0.61361 4 1 s -0.36340
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5 1 s -0.41210
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7.1 2.00000 0.00000 1 1 px 0.34337 2 1 pz -0.43851 3 1 pz -0.62626 5 1 s -0.36073
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8.1 2.00000 0.00000 1 1 px -0.43823 1 1 pz 0.45951 3 1 pz -0.28791 4 1 s -0.68491
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4 3 s 0.36041 5 1 s 0.44125
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9.1 2.00000 0.00000 1 1 px 0.27918 1 1 pz 0.30367 2 1 pz -0.58578 3 1 pz 0.62348
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10.1 1.00000 0.00000 2 1 px 0.58753 3 1 px -0.68318
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11.1 1.00000 0.00000 1 4 s -0.28015 2 2 s 0.70842 2 4 s 0.63351 2 5 s 0.37294
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2 1 px 1.05269 2 1 pz -0.39314 3 2 s -0.59696 3 4 s -0.64815
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3 5 s -0.42416 3 1 px 1.10612 3 1 pz -0.32733 4 3 s 0.25750
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1.2 2.00000 0.00000 1 1 py 0.66491 5 1 s 0.83034 5 3 s -0.40633
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2.2 1.00000 0.00000 2 1 py 0.58432 3 1 py 0.69189
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3.2 1.00000 0.00000 2 1 py 0.81287 3 1 py -0.75424
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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20 20 0.96748175
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20 02 -0.21022518
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02 20 -0.07486796
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ba ab 0.06398262
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ab ba 0.06398262
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Energy: -168.98054116
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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20 aa 0.99468612
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02 aa -0.08898037
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Energy: -168.77778828
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Results for state 1.1 Singlet
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=============================
|
||
|
|
!MCSCF STATE 1.1 Singlet Energy -168.980541163862
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 168.82017168
|
||
|
|
One electron energy -369.56276127
|
||
|
|
Two electron energy 130.14340585
|
||
|
|
Virial ratio 2.00094994
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Singlet Dipole moment -0.67472489 0.00000000 -0.54183055
|
||
|
|
Dipole moment /Debye -1.71497961 0.00000000 -1.37719588
|
||
|
|
|
||
|
|
Results for state 1.1 Triplet
|
||
|
|
=============================
|
||
|
|
!MCSCF STATE 1.1 Triplet Energy -168.777788284506
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.43920039
|
||
|
|
One electron energy -369.45679212
|
||
|
|
Two electron energy 130.24018957
|
||
|
|
Virial ratio 1.99609646
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Triplet Dipole moment -0.43625276 0.00000000 -0.60826556
|
||
|
|
Dipole moment /Debye -1.10884392 0.00000000 -1.54605683
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1 Singlet|DMX|1.1 Singlet> -0.674724890476 au = -1.714979610744 Debye
|
||
|
|
!MCSCF expec <1.1 Triplet|DMX|1.1 Triplet> -0.436252761148 au = -1.108843917069 Debye
|
||
|
|
|
||
|
|
!MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -0.541830545643 au = -1.377195878457 Debye
|
||
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.608265555471 au = -1.546056830383 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -20.63304 3 1 s 0.99815
|
||
|
|
2.1 2.00000 -15.64128 2 1 s 0.99899
|
||
|
|
3.1 2.00000 -11.25912 1 1 s 1.00052
|
||
|
|
4.1 2.00000 -1.26079 2 2 s 0.40085 3 2 s 0.77486
|
||
|
|
5.1 2.00000 -1.06430 1 2 s 0.59059 2 2 s 0.42704 3 2 s -0.48437 5 1 s 0.30888
|
||
|
|
6.1 2.00000 -0.82024 1 2 s -0.45345 1 1 pz 0.27882 2 2 s 0.61361 4 1 s -0.36340
|
||
|
|
5 1 s -0.41210
|
||
|
|
7.1 2.00000 -0.69299 1 1 px 0.34337 2 1 pz -0.43851 3 1 pz -0.62626 5 1 s -0.36073
|
||
|
|
8.1 2.00000 -0.57532 1 1 px -0.43823 1 1 pz 0.45951 3 1 pz -0.28791 4 1 s -0.68491
|
||
|
|
4 3 s 0.36041 5 1 s 0.44125
|
||
|
|
9.1 2.00000 -0.40915 1 1 px 0.27918 1 1 pz 0.30367 2 1 pz -0.58578 3 1 pz 0.62348
|
||
|
|
10.1 1.97769 -0.93466 2 1 px 0.58645 3 1 px -0.68430
|
||
|
|
11.1 0.02243 0.86664 1 4 s -0.27999 2 2 s 0.70865 2 4 s 0.63328 2 5 s 0.37281
|
||
|
|
2 1 px 1.05329 2 1 pz -0.39339 3 2 s -0.59678 3 4 s -0.64825
|
||
|
|
3 5 s -0.42414 3 1 px 1.10543 3 1 pz -0.32712 4 3 s 0.25750
|
||
|
|
1.2 2.00000 -0.59965 1 1 py 0.66491 5 1 s 0.83034 5 3 s -0.40633
|
||
|
|
2.2 1.44769 -0.46973 2 1 py 0.55106 3 1 py 0.72175
|
||
|
|
3.2 0.55219 0.02895 2 1 py 0.83577 3 1 py -0.72572
|
||
|
|
|
||
|
|
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 (Singlet)
|
||
|
|
=======================================
|
||
|
|
|
||
|
|
20 20 0.96534626
|
||
|
|
20 02 -0.20812542
|
||
|
|
02 20 -0.07461039
|
||
|
|
ab ba 0.06354483
|
||
|
|
ba ab 0.06354483
|
||
|
|
|
||
|
|
Energy: -168.98054116
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1 (Triplet)
|
||
|
|
=======================================
|
||
|
|
|
||
|
|
20 aa 0.99470456
|
||
|
|
02 aa -0.08899882
|
||
|
|
|
||
|
|
Energy: -168.77778828
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 628.62 500 700 610 900 950 970 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 * 9.96 2.61 7.23 0.02
|
||
|
|
REAL TIME * 12.23 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: 5
|
||
|
|
Maximum number of spin couplings: 14
|
||
|
|
|
||
|
|
Reference space: 11 conf 12 CSFs
|
||
|
|
N elec internal: 411 conf 566 CSFs
|
||
|
|
N-1 el internal: 597 conf 1329 CSFs
|
||
|
|
N-2 el internal: 430 conf 1423 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 18
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 )
|
||
|
|
Number of closed-shell orbitals: 7 ( 6 1 )
|
||
|
|
Number of active orbitals: 4 ( 2 2 )
|
||
|
|
Number of external orbitals: 193 ( 118 75 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 0.97 sec, npass= 1 Memory used: 1.74 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -168.98054116
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.14D-02
|
||
|
|
Number of N-2 electron functions: 121
|
||
|
|
Number of N-1 electron functions: 1329
|
||
|
|
|
||
|
|
Number of internal configurations: 292
|
||
|
|
Number of singly external configurations: 128571
|
||
|
|
Number of doubly external configurations: 1139400
|
||
|
|
Total number of contracted configurations: 1268263
|
||
|
|
Total number of uncontracted configurations: 13623878
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.37D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69454638
|
||
|
|
Zeroth-order valence energy: -13.72305667
|
||
|
|
Zeroth-order total energy: -109.97878879
|
||
|
|
First-order energy: -59.00175238
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 286771 words, CPU-Time: 0.00 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 233484 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 1.02516150 -0.00754845 -168.98808961 -0.00754845 -0.48231012 0.25D-01 0.87D-01 1.59
|
||
|
|
2 1 1 1.11449141 -0.52215923 -169.50270040 -0.51461078 -0.00031988 0.28D-03 0.14D-03 1.72
|
||
|
|
3 1 1 1.11555080 -0.52416089 -169.50470206 -0.00200166 -0.00127511 0.11D-04 0.23D-05 1.86
|
||
|
|
4 1 1 1.11569637 -0.52425267 -169.50479383 -0.00009177 0.00000364 0.43D-06 0.12D-06 2.00
|
||
|
|
5 1 1 1.11573189 -0.52426534 -169.50480650 -0.00001268 -0.00003873 0.25D-07 0.50D-08 2.13
|
||
|
|
6 1 1 1.11573594 -0.52426671 -169.50480788 -0.00000137 0.00000002 0.15D-08 0.30D-09 2.27
|
||
|
|
7 1 1 1.11573753 -0.52426713 -169.50480829 -0.00000042 -0.00000165 0.11D-09 0.17D-10 2.41
|
||
|
|
8 1 1 1.11573771 -0.52426717 -169.50480833 -0.00000004 -0.00000001 0.78D-11 0.12D-11 2.55
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.11573771 -0.48954585 -169.47008702
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00585218 0.00255167
|
||
|
|
Space S -0.09066591 0.02582282
|
||
|
|
Space P -0.39302777 0.08736323
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.4%
|
||
|
|
S 3.5% 2.0%
|
||
|
|
P 0.8% 18.4% 11.0%
|
||
|
|
|
||
|
|
Initialization: 60.8%
|
||
|
|
Other: 3.1%
|
||
|
|
|
||
|
|
Total CPU: 2.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00255167 gnorms= 0.02582282 gnormp= 0.08736323 gnorm= 1.11573771
|
||
|
|
ecorri= -0.00585218 ecorrs= -0.09066591 ecorrp= -0.39302777 ecorr= -0.52426717
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222220220 0.9653463
|
||
|
|
22222220202 -0.2081254
|
||
|
|
222222/\2/\ -0.1056491
|
||
|
|
22222202220 -0.0746103
|
||
|
|
222222202/\ 0.0705457
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00255167 -0.00585216 0.51173256
|
||
|
|
Singles 0.02582282 -0.09066583 -0.19419279
|
||
|
|
Pairs 0.08736323 -0.39302774 -0.84180694
|
||
|
|
Total 1.11573771 -0.48954573 -0.52426717
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.98054116
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.18819452
|
||
|
|
One electron energy -369.28187101
|
||
|
|
Two electron energy 129.33824841
|
||
|
|
Virial quotient -1.00187137
|
||
|
|
Correlation energy -0.52426717
|
||
|
|
!RSPT2 STATE 1.1 Energy -169.504808331600
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment -0.67284561 0.00000000 -0.55998596
|
||
|
|
Dipole moment /Debye -1.71020297 0.00000000 -1.42334235
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -169.470026332351
|
||
|
|
|
||
|
|
Correlation energy -0.54613707
|
||
|
|
!RSPT3 STATE 1.1 Energy -169.526678234248
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 628.62 500 700 610 900 950 970 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 * 16.50 6.54 2.61 7.23 0.02
|
||
|
|
REAL TIME * 19.30 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 Triplet
|
||
|
|
Number of electrons: 24
|
||
|
|
Maximum number of shells: 4
|
||
|
|
Maximum number of spin couplings: 28
|
||
|
|
|
||
|
|
Reference space: 5 conf 7 CSFs
|
||
|
|
N elec internal: 377 conf 687 CSFs
|
||
|
|
N-1 el internal: 471 conf 1767 CSFs
|
||
|
|
N-2 el internal: 234 conf 1933 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 18
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 )
|
||
|
|
Number of closed-shell orbitals: 7 ( 6 1 )
|
||
|
|
Number of active orbitals: 4 ( 2 2 )
|
||
|
|
Number of external orbitals: 193 ( 118 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: 1
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -168.77778828
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.52D+00
|
||
|
|
Number of N-2 electron functions: 117
|
||
|
|
Number of N-1 electron functions: 1767
|
||
|
|
|
||
|
|
Number of internal configurations: 327
|
||
|
|
Number of singly external configurations: 170623
|
||
|
|
Number of doubly external configurations: 1099916
|
||
|
|
Total number of contracted configurations: 1270866
|
||
|
|
Total number of uncontracted configurations: 18460904
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.38D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69454638
|
||
|
|
Zeroth-order valence energy: -13.09866082
|
||
|
|
Zeroth-order total energy: -109.35439294
|
||
|
|
First-order energy: -59.42339535
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 286331 words, CPU-Time: 0.00 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 238487 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 1.02665578 -0.00799673 -168.78578502 -0.00799673 -0.48883178 0.27D-01 0.90D-01 0.09
|
||
|
|
2 1 1 1.11842847 -0.52700926 -169.30479754 -0.51901253 0.00004362 0.45D-03 0.15D-03 0.24
|
||
|
|
3 1 1 1.11952083 -0.52940455 -169.30719284 -0.00239529 -0.00163830 0.20D-04 0.30D-05 0.39
|
||
|
|
4 1 1 1.11969578 -0.52952675 -169.30731504 -0.00012220 0.00003448 0.11D-05 0.17D-06 0.54
|
||
|
|
5 1 1 1.11975195 -0.52954703 -169.30733532 -0.00002028 -0.00006169 0.83D-07 0.77D-08 0.69
|
||
|
|
6 1 1 1.11975587 -0.52954849 -169.30733678 -0.00000146 0.00000213 0.76D-08 0.53D-09 0.84
|
||
|
|
7 1 1 1.11975884 -0.52954931 -169.30733760 -0.00000082 -0.00000322 0.81D-09 0.33D-10 0.99
|
||
|
|
8 1 1 1.11975896 -0.52954933 -169.30733761 -0.00000001 0.00000018 0.98D-10 0.27D-11 1.14
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.11975896 -0.49362164 -169.27140992
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00378657 0.00228623
|
||
|
|
Space S -0.09254006 0.02760312
|
||
|
|
Space P -0.39729501 0.08986962
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.0%
|
||
|
|
S 7.0% 5.3%
|
||
|
|
P 0.9% 50.0% 24.6%
|
||
|
|
|
||
|
|
Initialization: 6.1%
|
||
|
|
Other: 6.1%
|
||
|
|
|
||
|
|
Total CPU: 1.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00228623 gnorms= 0.02760312 gnormp= 0.08986962 gnorm= 1.11975896
|
||
|
|
ecorri= -0.00378657 ecorrs= -0.09254006 ecorrp= -0.39729501 ecorr= -0.52954933
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222202// 0.9947046
|
||
|
|
222222022// -0.0889988
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00228623 -0.00378655 0.52142474
|
||
|
|
Singles 0.02760312 -0.09253988 -0.19855077
|
||
|
|
Pairs 0.08986962 -0.39729496 -0.85242330
|
||
|
|
Total 1.11975896 -0.49362139 -0.52954933
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.77778828
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.75733376
|
||
|
|
One electron energy -369.15043540
|
||
|
|
Two electron energy 129.40428352
|
||
|
|
Virial quotient -0.99734918
|
||
|
|
Correlation energy -0.52954933
|
||
|
|
!RSPT2 STATE 1.1 Energy -169.307337611826
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment -0.44803256 0.00000000 -0.60387994
|
||
|
|
Dipole moment /Debye -1.13878518 0.00000000 -1.53490970
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -169.266210738329
|
||
|
|
|
||
|
|
Correlation energy -0.54691543
|
||
|
|
!RSPT3 STATE 1.1 Energy -169.324703715218
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 628.62 500 700 610 900 950 970 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 * 21.61 5.11 6.54 2.61 7.23 0.02
|
||
|
|
REAL TIME * 24.77 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: 5
|
||
|
|
Maximum number of spin couplings: 14
|
||
|
|
|
||
|
|
Reference space: 11 conf 12 CSFs
|
||
|
|
N elec internal: 411 conf 566 CSFs
|
||
|
|
N-1 el internal: 597 conf 1329 CSFs
|
||
|
|
N-2 el internal: 430 conf 1423 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 18
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 )
|
||
|
|
Number of closed-shell orbitals: 7 ( 6 1 )
|
||
|
|
Number of active orbitals: 4 ( 2 2 )
|
||
|
|
Number of external orbitals: 193 ( 118 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: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -168.98054116
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.14D-02
|
||
|
|
Number of N-2 electron functions: 121
|
||
|
|
Number of N-1 electron functions: 1329
|
||
|
|
|
||
|
|
Number of internal configurations: 292
|
||
|
|
Number of singly external configurations: 128571
|
||
|
|
Number of doubly external configurations: 1139400
|
||
|
|
Total number of contracted configurations: 1268263
|
||
|
|
Total number of uncontracted configurations: 13623878
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.37D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69454638
|
||
|
|
Zeroth-order valence energy: -9.28625937
|
||
|
|
Zeroth-order total energy: -105.54199148
|
||
|
|
First-order energy: -63.43854968
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 286771 words, CPU-Time: 0.00 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 233484 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 1.02432008 -0.00729602 -168.98783719 -0.00729602 -0.48078817 0.24D-01 0.87D-01 0.10
|
||
|
|
2 1 1 1.11325727 -0.52019738 -169.50073854 -0.51290136 -0.00034995 0.26D-03 0.14D-03 0.24
|
||
|
|
3 1 1 1.11428568 -0.52214799 -169.50268915 -0.00195061 -0.00124505 0.10D-04 0.22D-05 0.38
|
||
|
|
4 1 1 1.11442679 -0.52223657 -169.50277773 -0.00008858 0.00000226 0.38D-06 0.12D-06 0.51
|
||
|
|
5 1 1 1.11446034 -0.52224853 -169.50278970 -0.00001196 -0.00003722 0.21D-07 0.47D-08 0.65
|
||
|
|
6 1 1 1.11446417 -0.52224983 -169.50279099 -0.00000130 -0.00000005 0.12D-08 0.28D-09 0.79
|
||
|
|
7 1 1 1.11446563 -0.52225021 -169.50279137 -0.00000038 -0.00000155 0.78D-10 0.16D-10 0.93
|
||
|
|
8 1 1 1.11446579 -0.52225024 -169.50279140 -0.00000003 -0.00000001 0.54D-11 0.11D-11 1.07
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.11446579 -0.48791050 -169.46845167
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00571675 0.00240796
|
||
|
|
Space S -0.08972263 0.02499964
|
||
|
|
Space P -0.39247112 0.08705819
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.0%
|
||
|
|
S 2.8% 3.7%
|
||
|
|
P 1.9% 45.8% 31.8%
|
||
|
|
|
||
|
|
Initialization: 6.5%
|
||
|
|
Other: 7.5%
|
||
|
|
|
||
|
|
Total CPU: 1.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00240796 gnorms= 0.02499964 gnormp= 0.08705819 gnorm= 1.11446579
|
||
|
|
ecorri= -0.00571675 ecorrs= -0.08972263 ecorrp= -0.39247112 ecorr= -0.52225024
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222220220 0.9653463
|
||
|
|
22222220202 -0.2081254
|
||
|
|
222222/\2/\ -0.1056491
|
||
|
|
22222202220 -0.0746103
|
||
|
|
222222202/\ 0.0705457
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00240796 -0.00571673 0.51001193
|
||
|
|
Singles 0.02499964 -0.08972256 -0.19207476
|
||
|
|
Pairs 0.08705819 -0.39247109 -0.84018741
|
||
|
|
Total 1.11446579 -0.48791039 -0.52225024
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.98054116
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.18384534
|
||
|
|
One electron energy -369.27723111
|
||
|
|
Two electron energy 129.33562545
|
||
|
|
Virial quotient -1.00188520
|
||
|
|
Correlation energy -0.52225024
|
||
|
|
!RSPT2 STATE 1.1 Energy -169.502791404421
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment -0.67165818 0.00000000 -0.55448364
|
||
|
|
Dipole moment /Debye -1.70718480 0.00000000 -1.40935685
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -169.470447892438
|
||
|
|
|
||
|
|
Correlation energy -0.54598430
|
||
|
|
!RSPT3 STATE 1.1 Energy -169.526525461693
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 628.62 500 700 610 900 950 970 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 * 26.68 5.06 5.11 6.54 2.61 7.23 0.02
|
||
|
|
REAL TIME * 30.18 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 Triplet
|
||
|
|
Number of electrons: 24
|
||
|
|
Maximum number of shells: 4
|
||
|
|
Maximum number of spin couplings: 28
|
||
|
|
|
||
|
|
Reference space: 5 conf 7 CSFs
|
||
|
|
N elec internal: 377 conf 687 CSFs
|
||
|
|
N-1 el internal: 471 conf 1767 CSFs
|
||
|
|
N-2 el internal: 234 conf 1933 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 18
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 3 ( 3 0 )
|
||
|
|
Number of closed-shell orbitals: 7 ( 6 1 )
|
||
|
|
Number of active orbitals: 4 ( 2 2 )
|
||
|
|
Number of external orbitals: 193 ( 118 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: 1
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -168.77778828
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.52D+00
|
||
|
|
Number of N-2 electron functions: 117
|
||
|
|
Number of N-1 electron functions: 1767
|
||
|
|
|
||
|
|
Number of internal configurations: 327
|
||
|
|
Number of singly external configurations: 170623
|
||
|
|
Number of doubly external configurations: 1099916
|
||
|
|
Total number of contracted configurations: 1270866
|
||
|
|
Total number of uncontracted configurations: 18460904
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.38D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 70.43881426
|
||
|
|
Core energy: -166.69454638
|
||
|
|
Zeroth-order valence energy: -8.85781655
|
||
|
|
Zeroth-order total energy: -105.11354867
|
||
|
|
First-order energy: -63.66423962
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 286331 words, CPU-Time: 0.01 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 238487 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 1.02385452 -0.00715635 -168.78494464 -0.00715635 -0.48330059 0.24D-01 0.88D-01 0.08
|
||
|
|
2 1 1 1.11367122 -0.51979537 -169.29758366 -0.51263902 -0.00001010 0.36D-03 0.14D-03 0.23
|
||
|
|
3 1 1 1.11454949 -0.52195264 -169.29974092 -0.00215726 -0.00150403 0.15D-04 0.26D-05 0.38
|
||
|
|
4 1 1 1.11470499 -0.52206001 -169.29984830 -0.00010737 0.00002381 0.70D-06 0.15D-06 0.52
|
||
|
|
5 1 1 1.11475043 -0.52207640 -169.29986469 -0.00001639 -0.00005283 0.46D-07 0.63D-08 0.68
|
||
|
|
6 1 1 1.11475410 -0.52207771 -169.29986600 -0.00000131 0.00000115 0.34D-08 0.40D-09 0.83
|
||
|
|
7 1 1 1.11475625 -0.52207830 -169.29986659 -0.00000059 -0.00000250 0.30D-09 0.23D-10 0.97
|
||
|
|
8 1 1 1.11475638 -0.52207832 -169.29986661 -0.00000002 0.00000008 0.30D-10 0.17D-11 1.12
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.11475638 -0.48765141 -169.26543969
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00340714 0.00156767
|
||
|
|
Space S -0.08925402 0.02464555
|
||
|
|
Space P -0.39499025 0.08854316
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.9%
|
||
|
|
S 4.5% 5.4%
|
||
|
|
P 0.9% 50.0% 23.2%
|
||
|
|
|
||
|
|
Initialization: 4.5%
|
||
|
|
Other: 10.7%
|
||
|
|
|
||
|
|
Total CPU: 1.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00156767 gnorms= 0.02464555 gnormp= 0.08854316 gnorm= 1.11475638
|
||
|
|
ecorri= -0.00340714 ecorrs= -0.08925402 ecorrp= -0.39499025 ecorr= -0.52207832
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222202// 0.9947046
|
||
|
|
222222022// -0.0889988
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00156767 -0.00340713 0.51478280
|
||
|
|
Singles 0.02464555 -0.08925390 -0.19111011
|
||
|
|
Pairs 0.08854316 -0.39499021 -0.84575101
|
||
|
|
Total 1.11475638 -0.48765123 -0.52207832
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -168.77778828
|
||
|
|
Nuclear energy 70.43881426
|
||
|
|
Kinetic energy 169.75558988
|
||
|
|
One electron energy -369.15222379
|
||
|
|
Two electron energy 129.41354292
|
||
|
|
Virial quotient -0.99731542
|
||
|
|
Correlation energy -0.52207832
|
||
|
|
!RSPT2 STATE 1.1 Energy -169.299866605986
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment -0.44024467 0.00000000 -0.60117645
|
||
|
|
Dipole moment /Debye -1.11899033 0.00000000 -1.52803812
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -169.266906144328
|
||
|
|
|
||
|
|
Correlation energy -0.54524726
|
||
|
|
!RSPT3 STATE 1.1 Energy -169.323035549190
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 628.62 500 700 610 900 950 970 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 * 31.80 5.11 5.06 5.11 6.54 2.61 7.23 0.02
|
||
|
|
REAL TIME * 35.65 SEC
|
||
|
|
DISK USED * 2.02 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -169.323035549190
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-169.32303555 -169.52652546 -169.32470372 -169.52667823 -168.77778828
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|