Working directory : /state/partition2/1196766/molpro.4I9VKFdM83/ Global scratch directory : /state/partition2/1196766/molpro.4I9VKFdM83/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196766/molpro.4I9VKFdM83/ id : irsamc Nodes nprocs compute-14-4.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A2''(n,pi*) calculation memory,2000,m file,2,triaz_sa2cas9_avtz_a2s.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 -2.11414732 -1.22060353 C 0.00000000 0.00000000 2.44120705 C 0.00000000 2.11414732 -1.22060353 N 0.00000000 -2.24624733 1.29687150 N 0.00000000 2.24624733 1.29687150 N 0.00000000 0.00000000 -2.59374300 H 0.00000000 3.88296710 -2.24183210 H 0.00000000 -3.88296710 -2.24183210 H 0.00000000 0.00000000 4.48366420} BASIS=AVTZ INT {MULTI occ,11,4,7,2 closed,9,0,6,0 wf,42,1,0 wf,42,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A2''(n,pi*) calculation 64 bit serial version DATE: 28-Jan-22 TIME: 10:12:42 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 triaz_sa2cas9_avtz_a2s.wfu assigned. Implementation=df Size= 20.24 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.02964056 0.69541333 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.00000000 _HOMO = 1.40000000 _EHOMO = -0.43544141 _LUMO = 2.40000000 _ELUMO = 0.09798034 _ENERGY(1:2) = -278.86656728 -278.67758407 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.10772655 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Dec-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TRIAZINE/molpro.xml _PGROUP = C2v _TIME = 10:04:00 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.84456657 -0.84456657 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.00000006 -0.00000006 _TRDMX = -0.37251772 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.22 SEC DISK USED * 31.73 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 -2.114147320 -1.220603530 2 C 6.00 0.000000000 2.114147320 -1.220603530 3 C 6.00 0.000000000 0.000000000 2.441207050 4 N 7.00 0.000000000 -2.246247330 1.296871500 5 N 7.00 0.000000000 2.246247330 1.296871500 6 N 7.00 0.000000000 0.000000000 -2.593743000 7 H 1.00 0.000000000 3.882967100 -2.241832100 8 H 1.00 0.000000000 -3.882967100 -2.241832100 9 H 1.00 0.000000000 0.000000000 4.483664200 Bond lengths in Bohr (Angstrom) 1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495 ( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202) 2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150 ( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778) Bond angles 1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776 4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776 5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 483 NUMBER OF SYMMETRY AOS: 423 NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 212.10772655 Eigenvalues of metric 1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03 2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01 3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03 4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2545.156 MB (compressed) written to integral file ( 59.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.79 SEC, REAL TIME: 12.02 SEC SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.81 SEC, REAL TIME: 7.49 SEC FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2190.55 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 38.96 38.83 0.01 REAL TIME * 46.23 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 15 ( 9 0 6 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) State symmetry 1 Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 672 (1800 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 620 (1760 determinants, 7056 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2296 ( 24 closed/active, 1602 closed/virtual, 0 active/active, 670 active/virtual ) Total number of variables: 5856 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 15 44 0 -278.77207567 -278.77207567 -0.00000000 0.00002772 0.00000001 0.00000002 0.38E-07 6.05 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.47E-08) Final energy: -278.77207567 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99900 2.1 2.00000 0.00000 6 1 s 0.99874 3.1 2.00000 0.00000 3 1 s 1.00081 4.1 2.00000 0.00000 1 1 s 1.00068 5.1 2.00000 0.00000 1 2 s 0.43942 3 2 s 0.38471 4 2 s 0.62398 6.1 2.00000 0.00000 1 2 s 0.53976 3 2 s -0.45932 4 2 s -0.31035 6 2 s 0.40223 6 1 pz 0.30159 7.1 2.00000 0.00000 1 1 pz -0.42072 3 2 s 0.46500 4 2 s -0.31097 4 1 pz 0.41753 6 1 pz 0.33534 9 1 s 0.40911 8.1 2.00000 0.00000 1 2 s -0.25550 1 1 py 0.53935 3 1 pz -0.26320 6 1 pz 0.37517 7 1 s -0.58915 7 3 s 0.28811 9 1 s -0.31546 9.1 2.00000 0.00000 1 1 pz 0.42596 3 1 pz 0.56736 4 1 pz -0.43139 7 1 s -0.36825 9 1 s 0.61423 9 3 s -0.39203 10.1 1.00000 0.00000 6 2 s -0.74307 6 1 pz 0.54003 7 1 s 0.31524 11.1 1.00000 0.00000 3 2 s 0.27597 4 2 s -0.48305 4 1 pz -0.40318 4 1 py 0.61105 1.2 1.00000 0.00000 1 1 px 0.36683 3 1 px 0.41495 4 1 px 0.56055 2.2 1.00000 0.00000 1 1 px 0.43103 3 1 px -0.37074 4 1 px -0.29069 6 1 px 0.59690 3.2 1.00000 0.00000 1 1 px -0.42646 3 1 px 0.72949 4 1 px -0.58874 6 1 px 0.55892 4.2 1.00000 0.00000 1 1 px -0.75544 3 1 px -0.39059 4 1 px 0.74785 6 1 px 0.66873 1.3 2.00000 0.00000 4 1 s 0.99880 2.3 2.00000 0.00000 1 1 s 1.00074 3.3 2.00000 0.00000 1 2 s 0.45525 3 1 py -0.26276 4 2 s 0.78362 4.3 2.00000 0.00000 1 2 s -0.67657 3 1 py -0.31410 4 2 s 0.32624 4 1 pz 0.26814 6 1 py 0.37112 7 1 s 0.37157 5.3 2.00000 0.00000 1 1 py 0.27091 1 1 pz -0.52791 3 1 py -0.39642 4 1 py 0.25151 4 1 pz 0.52712 6 1 py -0.42146 6.3 2.00000 0.00000 1 1 py 0.66812 4 1 pz -0.28409 6 1 py -0.35649 7 1 s 0.71928 7 3 s -0.44645 7.3 1.00000 0.00000 3 1 py -0.30936 4 2 s -0.27930 4 1 py 0.81449 4 1 pz -0.28354 1.4 1.00000 0.00000 1 1 px 0.49897 4 1 px 0.72690 2.4 1.00000 0.00000 1 1 px 0.83920 4 1 px -0.60966 CI Coefficients of symmetry 1 ============================= 22 2200 2 20 0.92920879 22 2200 2 02 -0.13806840 22 2020 2 20 -0.11962236 22 2200 2 ba -0.10313329 22 2200 2 ab 0.10313329 22 2bb0 2 aa 0.09102509 22 2aa0 2 bb 0.09102509 22 2ba0 2 ba -0.07271206 22 2ab0 2 ab -0.07271206 22 b20b 2 aa 0.06255380 22 a20a 2 bb 0.06255380 22 2002 2 20 -0.05115859 22 0220 2 20 -0.05076210 Energy: -278.86656728 CI Coefficients of symmetry 2 ============================= 22 2200 b 2a -0.63435582 22 2200 a 2b 0.63435582 22 2200 b a2 -0.12686586 22 2200 a b2 0.12686586 2b 22b0 2 aa -0.10433859 2a 22a0 2 bb -0.10433859 2b 22a0 2 ba 0.07731221 2a 22b0 2 ab 0.07731221 22 2020 b 2a 0.07394785 22 2020 a 2b -0.07394785 22 2a0a b 2b 0.06618304 22 2b0b a 2a 0.06618304 2b 220a 2 20 0.06534538 2a 220b 2 20 -0.06534538 2b 220b 2 aa 0.06157789 2a 220a 2 bb 0.06157789 2b 22a0 2 20 -0.06050171 2a 22b0 2 20 0.06050171 22 2aa0 b 2b 0.05915062 22 2bb0 a 2a 0.05915062 Energy: -278.67758407 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -278.866567278015 Nuclear energy 212.10772655 Kinetic energy 278.57906163 One electron energy -797.55735846 Two electron energy 306.58306463 Virial ratio 2.00103204 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.02964053 Dipole moment /Debye 0.00000000 0.00000000 -0.07533378 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -278.677584069296 Nuclear energy 212.10772655 Kinetic energy 278.62610212 One electron energy -797.40769434 Two electron energy 306.62238372 Virial ratio 2.00018477 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.69541340 Dipole moment /Debye 0.00000000 0.00000000 1.76744879 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.029640531714 au = -0.075333782594 Debye !MCSCF expec <1.2|DMZ|1.2> 0.695413398933 au = 1.767448786460 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.372517713259 au = -0.946783569664 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.60456 4 1 s 0.99900 2.1 2.00000 -15.58251 6 1 s 0.99874 3.1 2.00000 -11.33266 3 1 s 1.00081 4.1 2.00000 -11.30087 1 1 s 1.00068 5.1 2.00000 -1.35475 1 2 s 0.43942 3 2 s 0.38471 4 2 s 0.62398 6.1 2.00000 -1.12873 1 2 s 0.53976 3 2 s -0.45932 4 2 s -0.31035 6 2 s 0.40223 6 1 pz 0.30159 7.1 2.00000 -0.84275 1 1 pz -0.42072 3 2 s 0.46500 4 2 s -0.31097 4 1 pz 0.41753 6 1 pz 0.33534 9 1 s 0.40911 8.1 2.00000 -0.72954 1 2 s -0.25550 1 1 py 0.53935 3 1 pz -0.26320 6 1 pz 0.37517 7 1 s -0.58915 7 3 s 0.28811 9 1 s -0.31546 9.1 2.00000 -0.59170 1 1 pz 0.42596 3 1 pz 0.56736 4 1 pz -0.43139 7 1 s -0.36825 9 1 s 0.61423 9 3 s -0.39203 10.1 1.99658 -0.69774 6 2 s -0.74673 6 1 pz 0.51176 7 1 s 0.32432 11.1 1.95809 -0.52358 3 2 s 0.27516 4 2 s -0.47272 4 1 pz -0.39837 4 1 py 0.60578 1.2 1.95916 -0.60785 1 1 px 0.42088 3 1 px 0.35051 4 1 px 0.52871 6 1 px 0.29970 2.2 1.90748 -0.43237 1 1 px 0.36937 3 1 px -0.40769 4 1 px -0.37467 6 1 px 0.57320 3.2 0.11512 0.12457 1 1 px -0.48007 3 1 px 0.71358 4 1 px -0.52276 6 1 px 0.59510 4.2 0.06622 0.34186 1 1 px -0.72723 3 1 px -0.44281 4 1 px 0.78194 6 1 px 0.62735 1.3 2.00000 -15.60458 4 1 s 0.99880 2.3 2.00000 -11.30123 1 1 s 1.00074 3.3 2.00000 -1.21745 1 2 s 0.45525 3 1 py -0.26276 4 2 s 0.78362 4.3 2.00000 -0.92255 1 2 s -0.67657 3 1 py -0.31410 4 2 s 0.32624 4 1 pz 0.26814 6 1 py 0.37112 7 1 s 0.37157 5.3 2.00000 -0.74209 1 1 py 0.27091 1 1 pz -0.52791 3 1 py -0.39642 4 1 py 0.25151 4 1 pz 0.52712 6 1 py -0.42146 6.3 2.00000 -0.59370 1 1 py 0.66812 4 1 pz -0.28409 6 1 py -0.35649 7 1 s 0.71928 7 3 s -0.44645 7.3 1.54015 -0.38102 3 1 py -0.30936 4 2 s -0.27930 4 1 py 0.81449 4 1 pz -0.28354 1.4 1.88627 -0.43935 1 1 px 0.48884 4 1 px 0.73419 2.4 0.57093 0.02206 1 1 px 0.84514 4 1 px -0.60087 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 22 2200 2 20 0.92602054 22 2200 2 02 -0.13520953 22 2020 2 20 -0.13021049 22 2200 2 ba -0.11486729 22 2200 2 ab 0.11486729 22 2bb0 2 aa 0.09431274 22 2aa0 2 bb 0.09431274 22 2ba0 2 ba -0.07806009 22 2ab0 2 ab -0.07806009 22 b20b 2 aa 0.06477202 22 a20a 2 bb 0.06477202 22 abba 2 20 -0.05870902 22 baab 2 20 -0.05870902 Energy: -278.86656728 CI Coefficients of symmetry 2 ============================= 22 2200 b 2a -0.63509401 22 2200 a 2b 0.63509401 22 2200 b a2 -0.11928574 22 2200 a b2 0.11928574 2b 22b0 2 aa -0.09928990 2a 22a0 2 bb -0.09928990 22 2020 b 2a 0.07916451 22 2020 a 2b -0.07916451 2b 22a0 2 ba 0.07469927 2a 22b0 2 ab 0.07469927 2b 220b 2 aa 0.06865965 2a 220a 2 bb 0.06865965 2b 220a 2 20 0.06819127 2a 220b 2 20 -0.06819127 22 2aa0 b 2b 0.05876308 22 2bb0 a 2a 0.05876308 22 2a0a b 2b 0.05781905 22 2b0b a 2a 0.05781905 2b 22a0 2 20 -0.05597237 2a 22b0 2 20 0.05597237 22 2ba0 b 2a -0.05159106 22 2ab0 a 2b -0.05159106 Energy: -278.67758407 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 49.57 10.61 38.83 0.01 REAL TIME * 57.83 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 426 conf 672 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 55260 conf 245556 CSFs N-2 el internal: 39753 conf 295686 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.80 sec, npass= 1 Memory used: 5.58 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.86656728 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 245556 Number of internal configurations: 16822 Number of singly external configurations: 19623142 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23862040 Total number of uncontracted configurations: 4005119812 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79339467 Zeroth-order valence energy: -22.46122602 Zeroth-order total energy: -146.14689413 First-order energy: -132.71967315 Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 1.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06976020 -0.02092806 -278.88749534 -0.02092806 -0.90405959 0.70D-01 0.17D+00 12.86 2 1 1 1.23700284 -0.97522599 -279.84179326 -0.95429793 0.00099708 0.34D-03 0.19D-03 44.60 3 1 1 1.23703000 -0.97657658 -279.84314385 -0.00135059 -0.00116286 0.83D-05 0.89D-06 77.20 4 1 1 1.23712785 -0.97662590 -279.84319317 -0.00004932 0.00000598 0.24D-06 0.27D-07 112.32 5 1 1 1.23713894 -0.97662977 -279.84319705 -0.00000388 -0.00001891 0.10D-07 0.70D-09 145.48 6 1 1 1.23713994 -0.97663009 -279.84319737 -0.00000032 0.00000002 0.55D-09 0.30D-10 182.02 7 1 1 1.23714034 -0.97663021 -279.84319749 -0.00000012 -0.00000054 0.35D-10 0.14D-11 218.73 Energies without level shift correction: 7 1 1 1.23714034 -0.90548811 -279.77205538 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00382258 0.00172357 Space S -0.17898391 0.06949267 Space P -0.72268162 0.16592411 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 6.9% 5.5% P 0.1% 81.2% 0.5% Initialization: 3.2% Other: 1.0% Total CPU: 218.7 seconds ===================================== gnormi= 1.00172357 gnorms= 0.06949267 gnormp= 0.16592411 gnorm= 1.23714034 ecorri= -0.00382258 ecorrs= -0.17898391 ecorrp= -0.72268162 ecorr= -0.97663021 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9260205 22222222//022222\\ 0.1633551 2222222220022222/\ 0.1624470 222222222002222202 -0.1352096 222222220202222220 -0.1302098 2222222/20/22222\\ 0.1121883 2222222/\/\2222220 0.1014901 22222222/\022222/\ -0.0618068 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 0.00172357 -0.00382258 0.96838438 Singles 0.06949267 -0.17898390 -0.38609252 Pairs 0.16592411 -0.72268161 -1.55892207 Total 1.23714034 -0.90548809 -0.97663021 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.86656728 Nuclear energy 212.10772655 Kinetic energy 279.13237055 One electron energy -797.08479658 Two electron energy 305.13387253 Virial quotient -1.00254656 Correlation energy -0.97663021 !RSPT2 STATE 1.1 Energy -279.843197487752 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.01832026 Dipole moment /Debye 0.00000000 0.00000000 0.04656241 !RSPT expec <1.1|H|1.1> -279.665602223353 Correlation energy -0.98851838 !RSPT3 STATE 1.1 Energy -279.855085656542 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 806.99 757.41 10.61 38.83 0.01 REAL TIME * 823.75 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 382 conf 620 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 54486 conf 244404 CSFs N-2 el internal: 36435 conf 292625 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.67758407 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 244404 Number of internal configurations: 16570 Number of singly external configurations: 19518049 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23756695 Total number of uncontracted configurations: 3964363539 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79339467 Zeroth-order valence energy: -21.78308568 Zeroth-order total energy: -145.46875379 First-order energy: -133.20883028 Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.68 seconds. Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.08708144 -0.02612443 -278.70370850 -0.02612443 -0.92487128 0.87D-01 0.17D+00 5.00 2 1 1 1.25746783 -1.00284007 -279.68042414 -0.97671564 0.00098409 0.47D-03 0.19D-03 35.71 3 1 1 1.25762607 -1.00437983 -279.68196390 -0.00153975 -0.00130046 0.13D-04 0.96D-06 68.90 4 1 1 1.25772837 -1.00443629 -279.68202036 -0.00005646 0.00001448 0.52D-06 0.35D-07 101.90 5 1 1 1.25775125 -1.00444403 -279.68202810 -0.00000773 -0.00002511 0.35D-07 0.10D-08 136.32 6 1 1 1.25775196 -1.00444429 -279.68202836 -0.00000026 0.00000065 0.30D-08 0.55D-10 172.85 7 1 1 1.25775303 -1.00444461 -279.68202868 -0.00000032 -0.00000090 0.41D-09 0.31D-11 206.29 Energies without level shift correction: 7 1 1 1.25775303 -0.92711870 -279.60470277 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00450112 0.00295298 Space S -0.20230738 0.08714782 Space P -0.72031020 0.16765222 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.2% S 6.8% 5.8% P 0.1% 84.1% 0.5% Initialization: 0.6% Other: 1.0% Total CPU: 206.3 seconds ===================================== gnormi= 1.00295298 gnorms= 0.08714782 gnormp= 0.16765222 gnorm= 1.25775303 ecorri= -0.00450112 ecorrs= -0.20230738 ecorrp= -0.72031020 ecorr= -1.00444461 Reference coefficients greater than 0.0500000 ============================================= 222222222002222/2\ 0.8981584 222222/22/022222\\ -0.1719750 222222222002222/\2 0.1686956 222222/220/22222\\ 0.1189218 222222220202222/2\ -0.1119558 2222222/\/\2222/2\ 0.1045943 22222222//02222\2\ 0.1017813 22222222/0/2222\2\ 0.1001449 222222/220\2222220 -0.0964368 222222/22\02222220 0.0791579 2222222/2/02222\2\ 0.0741661 2222222/20/2222\2\ 0.0617212 222222/2\002222222 -0.0610957 22222222//02222\\2 0.0548985 222222222/\2222/\0 0.0527457 222222220022222/2\ -0.0514780 222222/22\022222/\ 0.0501084 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00295298 -0.00450112 0.99469154 Singles 0.08714782 -0.20230739 -0.43836148 Pairs 0.16765222 -0.72031019 -1.56077467 Total 1.25775303 -0.92711870 -1.00444461 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67758407 Nuclear energy 212.10772655 Kinetic energy 279.26597189 One electron energy -796.91267125 Two electron energy 305.12291602 Virial quotient -1.00148982 Correlation energy -1.00444461 !RSPT2 STATE 1.2 Energy -279.682028677363 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.64664043 Dipole moment /Debye 0.00000000 0.00000000 1.64348839 !RSPT expec <1.2|H|1.2> -279.471373687956 Correlation energy -0.99839131 !RSPT3 STATE 1.2 Energy -279.675975383224 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1550.86 743.87 757.41 10.61 38.83 0.01 REAL TIME * 1575.03 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 426 conf 672 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 55260 conf 245556 CSFs N-2 el internal: 39753 conf 295686 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.86656728 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 245556 Number of internal configurations: 16822 Number of singly external configurations: 19623142 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23862040 Total number of uncontracted configurations: 4005119812 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79339467 Zeroth-order valence energy: -15.08762045 Zeroth-order total energy: -138.77328856 First-order energy: -140.09327872 Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 0.91 seconds. Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06534490 -0.01960347 -278.88617075 -0.01960347 -0.89815711 0.65D-01 0.17D+00 5.74 2 1 1 1.23196584 -0.96804756 -279.83461484 -0.94844409 0.00081671 0.28D-03 0.17D-03 41.03 3 1 1 1.23194224 -0.96927811 -279.83584539 -0.00123055 -0.00106840 0.65D-05 0.75D-06 76.72 4 1 1 1.23203437 -0.96932282 -279.83589009 -0.00004471 0.00000148 0.16D-06 0.22D-07 111.07 5 1 1 1.23204329 -0.96932592 -279.83589320 -0.00000311 -0.00001608 0.60D-08 0.52D-09 145.31 6 1 1 1.23204422 -0.96932621 -279.83589349 -0.00000029 -0.00000016 0.25D-09 0.20D-10 180.76 7 1 1 1.23204453 -0.96932630 -279.83589358 -0.00000009 -0.00000041 0.13D-10 0.80D-12 215.06 Energies without level shift correction: 7 1 1 1.23204453 -0.89971295 -279.76628022 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00372042 0.00162076 Space S -0.17459242 0.06531529 Space P -0.72140010 0.16510848 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.2% S 6.6% 5.6% P 0.2% 84.3% 0.5% Initialization: 0.7% Other: 1.0% Total CPU: 215.1 seconds ===================================== gnormi= 1.00162076 gnorms= 0.06531529 gnormp= 0.16510848 gnorm= 1.23204453 ecorri= -0.00372042 ecorrs= -0.17459242 ecorrp= -0.72140010 ecorr= -0.96932630 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9260205 22222222//022222\\ 0.1633551 2222222220022222/\ 0.1624470 222222222002222202 -0.1352096 222222220202222220 -0.1302098 2222222/20/22222\\ 0.1121883 2222222/\/\2222220 0.1014901 22222222/\022222/\ -0.0618068 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 0.00162076 -0.00372042 0.96130972 Singles 0.06531529 -0.17459241 -0.37620225 Pairs 0.16510848 -0.72140010 -1.55443377 Total 1.23204453 -0.89971293 -0.96932630 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.86656728 Nuclear energy 212.10772655 Kinetic energy 279.13827880 One electron energy -797.09592424 Two electron energy 305.15230410 Virial quotient -1.00249917 Correlation energy -0.96932630 !RSPT2 STATE 1.1 Energy -279.835893582521 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00950536 Dipole moment /Debye 0.00000000 0.00000000 0.02415864 !RSPT expec <1.1|H|1.1> -279.668891074570 Correlation energy -0.98849865 !RSPT3 STATE 1.1 Energy -279.855065927271 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 2307.70 756.84 743.87 757.41 10.61 38.83 0.01 REAL TIME * 2339.31 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 382 conf 620 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 54486 conf 244404 CSFs N-2 el internal: 36435 conf 292625 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.67758407 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 244404 Number of internal configurations: 16570 Number of singly external configurations: 19518049 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23756695 Total number of uncontracted configurations: 3964363539 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79339467 Zeroth-order valence energy: -14.66065089 Zeroth-order total energy: -138.34631900 First-order energy: -140.33126507 Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.95 seconds. Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.07457055 -0.02237117 -278.69995523 -0.02237117 -0.90878623 0.75D-01 0.17D+00 6.24 2 1 1 1.24153050 -0.98184117 -279.65942524 -0.95947001 0.00084426 0.33D-03 0.16D-03 40.86 3 1 1 1.24141789 -0.98307293 -279.66065700 -0.00123176 -0.00109874 0.78D-05 0.72D-06 72.18 4 1 1 1.24150849 -0.98311890 -279.66070297 -0.00004597 0.00000881 0.23D-06 0.23D-07 105.63 5 1 1 1.24152090 -0.98312315 -279.66070722 -0.00000425 -0.00001818 0.10D-07 0.58D-09 141.76 6 1 1 1.24152160 -0.98312337 -279.66070744 -0.00000023 0.00000028 0.54D-09 0.24D-10 176.46 7 1 1 1.24152204 -0.98312350 -279.66070757 -0.00000013 -0.00000053 0.37D-10 0.98D-12 212.59 Energies without level shift correction: 7 1 1 1.24152204 -0.91066689 -279.58825096 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00401034 0.00219350 Space S -0.19106780 0.07466654 Space P -0.71558875 0.16466200 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 6.6% 5.5% P 0.2% 84.2% 0.5% Initialization: 0.7% Other: 1.0% Total CPU: 212.6 seconds ===================================== gnormi= 1.00219350 gnorms= 0.07466654 gnormp= 0.16466200 gnorm= 1.24152204 ecorri= -0.00401034 ecorrs= -0.19106780 ecorrp= -0.71558875 ecorr= -0.98312350 Reference coefficients greater than 0.0500000 ============================================= 222222222002222/2\ 0.8981584 222222/22/022222\\ -0.1719750 222222222002222/\2 0.1686956 222222/220/22222\\ 0.1189218 222222220202222/2\ -0.1119558 2222222/\/\2222/2\ 0.1045943 22222222//02222\2\ 0.1017813 22222222/0/2222\2\ 0.1001449 222222/220\2222220 -0.0964368 222222/22\02222220 0.0791579 2222222/2/02222\2\ 0.0741661 2222222/20/2222\2\ 0.0617212 222222/2\002222222 -0.0610957 22222222//02222\\2 0.0548985 222222222/\2222/\0 0.0527457 222222220022222/2\ -0.0514780 222222/22\022222/\ 0.0501084 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00219350 -0.00401034 0.97446466 Singles 0.07466654 -0.19106780 -0.41253996 Pairs 0.16466200 -0.71558875 -1.54504820 Total 1.24152204 -0.91066689 -0.98312350 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67758407 Nuclear energy 212.10772655 Kinetic energy 279.25815094 One electron energy -796.94089515 Two electron energy 305.17246102 Virial quotient -1.00144152 Correlation energy -0.98312350 !RSPT2 STATE 1.2 Energy -279.660707573218 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.65361428 Dipole moment /Debye 0.00000000 0.00000000 1.66121297 !RSPT expec <1.2|H|1.2> -279.481099948440 Correlation energy -0.99758268 !RSPT3 STATE 1.2 Energy -279.675166752937 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 3053.09 745.38 756.84 743.87 757.41 10.61 38.83 0.01 REAL TIME * 3092.01 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -279.675166752937 RS3 RS3 RS3 RS3 MULTI -279.67516675 -279.85506593 -279.67597538 -279.85508566 -278.67758407 ********************************************************************************************************************************** Molpro calculation terminated