Working directory : /state/partition2/1196234/molpro.VdgKxzXcoD/ Global scratch directory : /state/partition2/1196234/molpro.VdgKxzXcoD/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196234/molpro.VdgKxzXcoD/ id : irsamc Nodes nprocs compute-14-5.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 ***,pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1B1 calculation memory,2000,m file,2,pyrid_sa2cas8_avtz_3b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 1.30150855 -2.31552865 C 0.00000000 -1.30150855 -2.31552865 C 0.00000000 2.49271907 0.03513416 C 0.00000000 -2.49271907 0.03513416 N 0.00000000 1.26228251 2.23104685 N 0.00000000 -1.26228251 2.23104685 H 0.00000000 4.52804172 0.19299731 H 0.00000000 -4.52804172 0.19299731 H 0.00000000 2.39011496 -4.03967703 H 0.00000000 -2.39011496 -4.03967703} BASIS=AVTZ INT {MULTI occ,10,3,8,3 closed,9,0,7,0 wf,42,1,0 wf,42,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1B1 calculation 64 bit serial version DATE: 24-Jan-22 TIME: 18:04:57 ********************************************************************************************************************************** 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 pyrid_sa2cas8_avtz_3b1.wfu assigned. Implementation=df Size= 20.40 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) = -1.71178026 -0.54933512 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.68746110 _HOMO = 1.40000000 _EHOMO = -0.38243640 _LUMO = 2.40000000 _ELUMO = 0.09081893 _ENERGY(1:2) = -262.81917345 -262.68676812 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 208.27029309 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml _PGROUP = C2v _TIME = 08:57:33 _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) = 12.14155828 12.14155828 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.82343742 -3.82343742 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.40 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.00 REAL TIME * 0.38 SEC DISK USED * 31.89 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 1.301508550 -2.315528650 2 C 6.00 0.000000000 -1.301508550 -2.315528650 3 C 6.00 0.000000000 2.492719070 0.035134160 4 C 6.00 0.000000000 -2.492719070 0.035134160 5 N 7.00 0.000000000 1.262282510 2.231046850 6 N 7.00 0.000000000 -1.262282510 2.231046850 7 H 1.00 0.000000000 4.528041720 0.192997310 8 H 1.00 0.000000000 -4.528041720 0.192997310 9 H 1.00 0.000000000 2.390114960 -4.039677030 10 H 1.00 0.000000000 -2.390114960 -4.039677030 Bond lengths in Bohr (Angstrom) 1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535 ( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250) 3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020 ( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276) Bond angles 1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831 2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831 3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398 5-3-7 114.82815341 6-4-8 114.82815341 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 ) NUCLEAR REPULSION ENERGY 208.27029309 Eigenvalues of metric 1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03 2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01 3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04 4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3366.453 MB (compressed) written to integral file ( 59.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 11.12 SEC, REAL TIME: 14.91 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.56 SEC, REAL TIME: 8.64 SEC FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2830.71 500 700 610 900 950 970 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 20.40 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 50.60 50.49 0.00 REAL TIME * 59.55 SEC DISK USED * 9.71 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: 16 ( 9 0 7 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 320 (788 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 384 (500 determinants, 1960 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: 2402 ( 16 closed/active, 1806 closed/virtual, 0 active/active, 580 active/virtual ) Total number of variables: 3690 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 13 42 0 -262.75297078 -262.75297078 -0.00000000 0.00002558 0.00000000 0.00000001 0.68E-08 6.87 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.62E-08) Final energy: -262.75297078 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99935 2.1 2.00000 0.00000 3 1 s 1.00030 3.1 2.00000 0.00000 1 1 s 1.00062 4.1 2.00000 0.00000 3 2 s 0.36762 5 2 s 0.77959 5.1 2.00000 0.00000 1 2 s 0.79687 3 2 s 0.31745 5 2 s -0.28237 6.1 2.00000 0.00000 1 2 s -0.31551 1 1 py 0.25626 3 2 s 0.59070 5 1 py 0.49577 7 1 s 0.38991 7.1 2.00000 0.00000 1 1 pz 0.63040 3 1 pz -0.33830 3 1 py -0.32768 7 1 s -0.28333 9 1 s -0.55942 9 3 s 0.25158 8.1 2.00000 0.00000 1 1 py -0.53564 3 1 pz 0.44353 3 1 py -0.27267 5 1 py 0.53835 7 1 s -0.32232 9.1 2.00000 0.00000 1 1 py 0.68976 3 1 py -0.47117 5 1 py 0.25761 7 1 s -0.56715 7 3 s 0.31320 9 1 s 0.42650 10.1 1.00000 0.00000 5 2 s 0.32960 5 1 pz 0.72230 5 1 py 0.39110 1.2 1.00000 0.00000 1 1 px 0.45729 3 1 px 0.45931 5 1 px 0.48193 2.2 1.00000 0.00000 1 1 px 0.58179 5 1 px -0.63986 3.2 1.00000 0.00000 1 1 px -0.50267 3 1 px 0.90901 5 1 px -0.50617 1.3 2.00000 0.00000 5 1 s 0.99895 2.3 2.00000 0.00000 3 1 s 1.00085 3.3 2.00000 0.00000 1 1 s 1.00030 4.3 2.00000 0.00000 3 2 s 0.67200 5 2 s 0.57850 7 3 s -0.41323 9 3 s 0.31331 5.3 2.00000 0.00000 1 2 s -0.59020 1 1 py -0.28492 3 1 pz 0.47420 5 2 s 0.41251 9 1 s -0.34153 6.3 2.00000 0.00000 1 2 s -0.34358 3 2 s 0.29559 3 4 s 0.32257 3 1 py 0.52558 5 2 s -0.28190 7 1 s 0.69407 9 1 s -0.43285 7.3 2.00000 0.00000 1 4 s -0.31548 1 5 s -0.26276 1 1 pz 0.61488 3 1 py -0.43183 3 1 pz -0.33939 7 1 s -0.34137 9 1 s -0.62977 9 3 s 0.37725 8.3 1.00000 0.00000 1 5 s 0.35267 3 5 s -0.35676 3 1 pz -0.36691 5 2 s 0.48236 5 5 s 0.49584 5 1 pz 0.80261 9 3 s -0.35003 1.4 1.00000 0.00000 1 1 px 0.32198 3 1 px 0.68726 5 1 px 0.44192 2.4 1.00000 0.00000 1 1 px -0.52795 5 1 px 0.87497 3.4 1.00000 0.00000 1 1 px 0.94264 3 1 px -0.72896 5 1 px 0.56994 CI Coefficients of symmetry 1 ============================= 2 220 2 200 0.93018509 2 200 2 220 -0.15544468 2 222 2 000 -0.13344505 2 2ab 2 ba0 0.10088879 2 2ba 2 ab0 0.10088879 2 2ab 2 ab0 -0.07588176 2 2ba 2 ba0 -0.07588176 2 ab0 2 2ba 0.06204780 2 ba0 2 2ab 0.06204780 2 2ba 2 200 0.06023024 2 2ab 2 200 -0.06023024 2 a2b 2 b0a -0.05843332 2 b2a 2 a0b -0.05843332 2 220 2 020 -0.05184156 Energy: -262.81917345 CI Coefficients of symmetry 2 ============================= 2 220 a 2a0 0.91819388 a 2a0 2 220 0.16836982 a 22a 2 200 -0.14864449 2 222 a 0a0 -0.11610190 2 220 a aba -0.07897240 2 2ab a 20a -0.07483375 2 2ba a a20 -0.07173896 2 2ab a a20 0.06733651 2 222 a a00 -0.06549596 2 2ba a 2a0 -0.06198868 2 a2b a baa 0.05468478 2 b2a a aab 0.05384256 2 a2a a 2b0 -0.05175421 2 2ab a 2a0 0.05167716 2 220 a baa 0.05095859 Energy: -262.68676812 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.819173447679 Nuclear energy 208.27029309 Kinetic energy 262.54755139 One electron energy -767.61722881 Two electron energy 296.52776228 Virial ratio 2.00103456 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.71178027 Dipole moment /Debye 0.00000000 0.00000000 -4.35062651 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -262.686768115246 Nuclear energy 208.27029309 Kinetic energy 262.45073187 One electron energy -767.64512573 Two electron energy 296.68806453 Virial ratio 2.00089935 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.54933515 Dipole moment /Debye 0.00000000 0.00000000 -1.39617924 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> -1.711780274375 au = -4.350626509745 Debye !MCSCF expec <1.2|DMZ|1.2> -0.549335153700 au = -1.396179239940 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.61516 5 1 s 0.99935 2.1 2.00000 -11.27644 3 1 s 1.00030 3.1 2.00000 -11.24359 1 1 s 1.00062 4.1 2.00000 -1.34494 3 2 s 0.36762 5 2 s 0.77959 5.1 2.00000 -1.09431 1 2 s 0.79687 3 2 s 0.31745 5 2 s -0.28237 6.1 2.00000 -0.87436 1 2 s -0.31551 1 1 py 0.25626 3 2 s 0.59070 5 1 py 0.49577 7 1 s 0.38991 7.1 2.00000 -0.70152 1 1 pz 0.63040 3 1 pz -0.33830 3 1 py -0.32768 7 1 s -0.28333 9 1 s -0.55942 9 3 s 0.25158 8.1 2.00000 -0.68476 1 1 py -0.53564 3 1 pz 0.44353 3 1 py -0.27267 5 1 py 0.53835 7 1 s -0.32232 9.1 2.00000 -0.54398 1 1 py 0.68976 3 1 py -0.47117 5 1 py 0.25761 7 1 s -0.56715 7 3 s 0.31320 9 1 s 0.42650 10.1 1.96515 -0.53743 5 2 s 0.32960 5 1 pz 0.72230 5 1 py 0.39110 1.2 1.95561 -0.57825 1 1 px 0.28447 3 1 px 0.42000 5 1 px 0.64520 2.2 1.90320 -0.39456 1 1 px 0.68427 5 1 px -0.48316 3.2 0.11673 0.14203 1 1 px -0.50111 3 1 px 0.91325 5 1 px -0.49815 1.3 2.00000 -15.61437 5 1 s 0.99895 2.3 2.00000 -11.27646 3 1 s 1.00085 3.3 2.00000 -11.24230 1 1 s 1.00030 4.3 2.00000 -1.11373 3 2 s 0.67200 5 2 s 0.57850 7 3 s -0.41323 9 3 s 0.31331 5.3 2.00000 -0.88877 1 2 s -0.59020 1 1 py -0.28492 3 1 pz 0.47420 5 2 s 0.41251 9 1 s -0.34153 6.3 2.00000 -0.65758 1 2 s -0.34358 3 2 s 0.29559 3 4 s 0.32257 3 1 py 0.52558 5 2 s -0.28190 7 1 s 0.69407 9 1 s -0.43285 7.3 2.00000 -0.58254 1 4 s -0.31548 1 5 s -0.26276 1 1 pz 0.61488 3 1 py -0.43183 3 1 pz -0.33939 7 1 s -0.34137 9 1 s -0.62977 9 3 s 0.37725 8.3 1.53062 -0.33632 1 5 s 0.35267 3 5 s -0.35676 3 1 pz -0.36691 5 2 s 0.48236 5 5 s 0.49584 5 1 pz 0.80261 9 3 s -0.35003 1.4 1.90728 -0.38378 1 1 px 0.29609 3 1 px 0.67716 5 1 px 0.48158 2.4 0.56330 0.01728 1 1 px -0.64734 5 1 px 0.78210 3.4 0.05812 0.36578 1 1 px 0.87422 3 1 px -0.75207 5 1 px 0.66491 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 ============================= 2 220 2 200 0.92583802 2 200 2 220 -0.14237414 2 222 2 000 -0.13344504 2 2ab 2 ba0 0.08900054 2 2ba 2 ab0 0.08900054 2 2ab 2 ab0 -0.07021905 2 2ba 2 ba0 -0.07021905 2 2ba 2 200 0.06718618 2 2ab 2 200 -0.06718618 2 020 2 220 -0.06144437 2 220 2 ba0 0.06006087 2 220 2 ab0 -0.06006087 2 b2a 2 a0b -0.05667525 2 a2b 2 b0a -0.05667525 2 ab0 2 2ba 0.05352913 2 ba0 2 2ab 0.05352913 Energy: -262.81917345 CI Coefficients of symmetry 2 ============================= 2 220 a 2a0 0.91035101 a 22a 2 200 -0.15217024 a 2a0 2 220 0.14718309 2 222 a 0a0 -0.11092741 2 220 a 20a 0.10996804 2 220 a aba -0.08523147 a a20 2 220 -0.08337914 2 2ab a 20a -0.07685918 2 222 a a00 -0.07081740 2 2ba a a20 -0.06952481 2 2ab a a20 0.06851502 2 2ab a 2a0 0.06248073 2 202 a 2a0 -0.05312216 2 2ba a 2a0 -0.05243697 2 220 a baa 0.05125160 Energy: -262.68676812 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 62.88 12.28 50.49 0.00 REAL TIME * 72.89 SEC DISK USED * 9.71 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: 224 conf 320 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35586 conf 148302 CSFs N-2 el internal: 22187 conf 143486 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.76 sec, npass= 1 Memory used: 6.39 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81917345 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148302 Number of internal configurations: 12090 Number of singly external configurations: 12620970 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17481256 Total number of uncontracted configurations: 2247784914 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50699665 Zeroth-order valence energy: -21.52157803 Zeroth-order total energy: -134.75828159 First-order energy: -128.06089186 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.36 seconds. Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06711894 -0.02013568 -262.83930913 -0.02013568 -0.87402118 0.67D-01 0.17D+00 10.06 2 1 1 1.23743431 -0.94618680 -263.76536025 -0.92605112 0.00082255 0.19D-03 0.18D-03 32.01 3 1 1 1.23731235 -0.94705331 -263.76622676 -0.00086651 -0.00071793 0.31D-05 0.46D-06 54.06 4 1 1 1.23740094 -0.94708663 -263.76626008 -0.00003332 0.00001048 0.38D-07 0.11D-07 76.92 5 1 1 1.23740213 -0.94708707 -263.76626052 -0.00000044 -0.00000576 0.87D-09 0.10D-09 100.65 6 1 1 1.23740264 -0.94708722 -263.76626067 -0.00000015 0.00000017 0.21D-10 0.28D-11 125.18 Energies without level shift correction: 6 1 1 1.23740264 -0.87586643 -263.69503988 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00404823 0.00183352 Space S -0.16618538 0.06655301 Space P -0.70563281 0.16901611 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 6.0% 4.6% P 0.2% 80.3% 0.7% Initialization: 5.8% Other: 0.9% Total CPU: 125.2 seconds ===================================== gnormi= 1.00183352 gnorms= 0.06655301 gnormp= 0.16901611 gnorm= 1.23740264 ecorri= -0.00404823 ecorrs= -0.16618538 ecorrp= -0.70563281 ecorr= -0.94708722 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9258380 22222222/\22222/\0 -0.1592199 222222220022222220 -0.1423744 222222222222222000 -0.1334447 22222222/\22222200 -0.0950160 2222222/\0222222/\ -0.0873020 222222222022222/\0 -0.0849380 2222222/2/22222\0\ 0.0747632 2222222/2\22222/0\ 0.0701857 2222222/2\22222/\0 0.0677385 2222222/\022222220 -0.0633708 222222202022222220 -0.0614442 2222222200222222/\ 0.0594382 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 0.00183352 -0.00404823 0.93833230 Singles 0.06655301 -0.16618533 -0.35939732 Pairs 0.16901611 -0.70563278 -1.52602220 Total 1.23740264 -0.87586634 -0.94708722 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81917345 Nuclear energy 208.27029309 Kinetic energy 263.11113691 One electron energy -767.21896948 Two electron energy 295.18241572 Virial quotient -1.00248991 Correlation energy -0.94708722 !RSPT2 STATE 1.1 Energy -263.766260667896 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.61420524 Dipole moment /Debye 0.00000000 0.00000000 -4.10263176 !RSPT expec <1.1|H|1.1> -263.598795078233 Correlation energy -0.96470582 !RSPT3 STATE 1.1 Energy -263.783879271664 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 507.95 445.06 12.28 50.49 0.00 REAL TIME * 528.23 SEC DISK USED * 9.71 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 176 conf 384 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 33496 conf 257736 CSFs N-2 el internal: 18195 conf 274486 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) 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: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.68676812 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 257736 Number of internal configurations: 18054 Number of singly external configurations: 21741504 Number of doubly external configurations: 4848196 Total number of contracted configurations: 26607754 Total number of uncontracted configurations: 4304652956 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.52D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50699665 Zeroth-order valence energy: -20.84807779 Zeroth-order total energy: -134.08478135 First-order energy: -128.60198677 Diagonal Coupling coefficients finished. Storage:10236768 words, CPU-Time: 0.55 seconds. Energy denominators for pairs finished in 0 passes. Storage: 812566 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 1.08524434 -0.02557330 -262.71234142 -0.02557330 -0.89956478 0.85D-01 0.17D+00 4.86 2 1 1 1.25845455 -0.97838521 -263.66515333 -0.95281191 0.00139835 0.36D-03 0.17D-03 43.06 3 1 1 1.25824123 -0.97945356 -263.66622167 -0.00106835 -0.00091750 0.65D-05 0.56D-06 79.86 4 1 1 1.25833755 -0.97949341 -263.66626153 -0.00003985 0.00001833 0.12D-06 0.17D-07 119.97 5 1 1 1.25834592 -0.97949612 -263.66626423 -0.00000271 -0.00001009 0.40D-08 0.23D-09 160.79 6 1 1 1.25834630 -0.97949623 -263.66626434 -0.00000011 0.00000039 0.13D-09 0.85D-11 201.52 7 1 1 1.25834653 -0.97949630 -263.66626441 -0.00000007 -0.00000019 0.54D-11 0.25D-12 239.56 Energies without level shift correction: 7 1 1 1.25834653 -0.90199234 -263.58876045 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00534944 0.00350446 Space S -0.19203710 0.08433056 Space P -0.70460580 0.17051152 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 5.1% 6.7% P 0.1% 85.4% 0.5% Initialization: 0.4% Other: 0.8% Total CPU: 239.6 seconds ===================================== gnormi= 1.00350446 gnorms= 0.08433056 gnormp= 0.17051152 gnorm= 1.25834653 ecorri= -0.00534944 ecorrs= -0.19203710 ecorrp= -0.70460580 ecorr= -0.97949630 Reference coefficients greater than 0.0500000 ============================================= 22222222202222/2/0 0.9103511 222222/22/22222200 -0.1521705 222222/2/022222220 0.1471829 22222222222222/0/0 -0.1109276 22222222202222/20/ 0.1099679 22222222/\2222//20 0.0976090 22222222202222//\/ -0.0871989 222222//2022222220 -0.0833787 22222222/\2222/20/ -0.0821298 22222222/\2222/2/0 0.0812587 22222222222222//00 -0.0708174 2222222/2/2222/2\0 -0.0547099 22222222022222/2/0 -0.0531218 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 0.00350446 -0.00534944 0.96787812 Singles 0.08433056 -0.19203710 -0.41707589 Pairs 0.17051152 -0.70460580 -1.53029852 Total 1.25834653 -0.90199234 -0.97949630 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.68676812 Nuclear energy 208.27029309 Kinetic energy 263.03105653 One electron energy -767.12055604 Two electron energy 295.18399854 Virial quotient -1.00241495 Correlation energy -0.97949630 !RSPT2 STATE 1.2 Energy -263.666264413191 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.63813676 Dipole moment /Debye 0.00000000 0.00000000 -1.62187562 !RSPT expec <1.2|H|1.2> -263.462934396613 Correlation energy -0.97668616 !RSPT3 STATE 1.2 Energy -263.663454272307 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1249.89 741.94 445.06 12.28 50.49 0.00 REAL TIME * 1277.82 SEC DISK USED * 9.71 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: 224 conf 320 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35586 conf 148302 CSFs N-2 el internal: 22187 conf 143486 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81917345 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148302 Number of internal configurations: 12090 Number of singly external configurations: 12620970 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17481256 Total number of uncontracted configurations: 2247784914 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50699665 Zeroth-order valence energy: -14.15329384 Zeroth-order total energy: -127.38999740 First-order energy: -135.42917605 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.52 seconds. Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06267112 -0.01880134 -262.83797478 -0.01880134 -0.86810907 0.63D-01 0.17D+00 3.61 2 1 1 1.23215684 -0.93885258 -263.75802603 -0.92005124 0.00068649 0.15D-03 0.16D-03 25.55 3 1 1 1.23200789 -0.93963741 -263.75881086 -0.00078483 -0.00065446 0.22D-05 0.37D-06 46.97 4 1 1 1.23209251 -0.93966830 -263.75884175 -0.00003089 0.00000682 0.19D-07 0.79D-08 68.62 5 1 1 1.23209323 -0.93966858 -263.75884202 -0.00000027 -0.00000470 0.36D-09 0.61D-10 91.76 6 1 1 1.23209366 -0.93966870 -263.75884215 -0.00000013 0.00000008 0.60D-11 0.13D-11 114.97 Energies without level shift correction: 6 1 1 1.23209366 -0.87004060 -263.68921405 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00393724 0.00172172 Space S -0.16190617 0.06234033 Space P -0.70419720 0.16803161 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 6.5% 4.9% P 0.2% 84.2% 0.9% Initialization: 0.8% Other: 1.0% Total CPU: 115.0 seconds ===================================== gnormi= 1.00172172 gnorms= 0.06234033 gnormp= 0.16803161 gnorm= 1.23209366 ecorri= -0.00393724 ecorrs= -0.16190617 ecorrp= -0.70419720 ecorr= -0.93966870 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9258380 22222222/\22222/\0 -0.1592199 222222220022222220 -0.1423744 222222222222222000 -0.1334447 22222222/\22222200 -0.0950160 2222222/\0222222/\ -0.0873020 222222222022222/\0 -0.0849380 2222222/2/22222\0\ 0.0747632 2222222/2\22222/0\ 0.0701857 2222222/2\22222/\0 0.0677385 2222222/\022222220 -0.0633708 222222202022222220 -0.0614442 2222222200222222/\ 0.0594382 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 0.00172172 -0.00393724 0.93116398 Singles 0.06234033 -0.16190613 -0.34972653 Pairs 0.16803161 -0.70419717 -1.52110614 Total 1.23209366 -0.87004054 -0.93966870 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81917345 Nuclear energy 208.27029309 Kinetic energy 263.10906840 One electron energy -767.21826043 Two electron energy 295.18912520 Virial quotient -1.00246960 Correlation energy -0.93966870 !RSPT2 STATE 1.1 Energy -263.758842150215 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62978811 Dipole moment /Debye 0.00000000 0.00000000 -4.14223686 !RSPT expec <1.1|H|1.1> -263.601946448501 Correlation energy -0.96444963 !RSPT3 STATE 1.1 Energy -263.783623075930 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 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 * 1685.78 435.89 741.94 445.06 12.28 50.49 0.00 REAL TIME * 1718.05 SEC DISK USED * 9.71 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 176 conf 384 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 33496 conf 257736 CSFs N-2 el internal: 18195 conf 274486 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) 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: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.68676812 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 257736 Number of internal configurations: 18054 Number of singly external configurations: 21741504 Number of doubly external configurations: 4848196 Total number of contracted configurations: 26607754 Total number of uncontracted configurations: 4304652956 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.52D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50699665 Zeroth-order valence energy: -13.70920378 Zeroth-order total energy: -126.94590734 First-order energy: -135.74086077 Diagonal Coupling coefficients finished. Storage:10236768 words, CPU-Time: 0.42 seconds. Energy denominators for pairs finished in 0 passes. Storage: 812566 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 1.07303596 -0.02191079 -262.70867890 -0.02191079 -0.88395407 0.73D-01 0.17D+00 4.61 2 1 1 1.24309136 -0.95808096 -263.64484908 -0.93617017 0.00110908 0.24D-03 0.15D-03 42.17 3 1 1 1.24263167 -0.95888076 -263.64564887 -0.00079979 -0.00074990 0.33D-05 0.37D-06 78.39 4 1 1 1.24272282 -0.95891530 -263.64568341 -0.00003454 0.00001007 0.40D-07 0.91D-08 113.71 5 1 1 1.24272584 -0.95891630 -263.64568442 -0.00000100 -0.00000644 0.87D-09 0.74D-10 149.02 6 1 1 1.24272630 -0.95891643 -263.64568455 -0.00000013 0.00000014 0.19D-10 0.20D-11 184.28 7 1 1 1.24272636 -0.95891645 -263.64568457 -0.00000002 -0.00000008 0.54D-12 0.34D-13 219.47 Energies without level shift correction: 7 1 1 1.24272636 -0.88609854 -263.57286666 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00477673 0.00262266 Space S -0.18117137 0.07244380 Space P -0.70015045 0.16765990 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 5.5% 7.1% P 0.1% 84.4% 0.6% Initialization: 0.4% Other: 0.8% Total CPU: 219.5 seconds ===================================== gnormi= 1.00262266 gnorms= 0.07244380 gnormp= 0.16765990 gnorm= 1.24272636 ecorri= -0.00477673 ecorrs= -0.18117137 ecorrp= -0.70015045 ecorr= -0.95891645 Reference coefficients greater than 0.0500000 ============================================= 22222222202222/2/0 0.9103511 222222/22/22222200 -0.1521705 222222/2/022222220 0.1471829 22222222222222/0/0 -0.1109276 22222222202222/20/ 0.1099679 22222222/\2222//20 0.0976090 22222222202222//\/ -0.0871989 222222//2022222220 -0.0833787 22222222/\2222/20/ -0.0821298 22222222/\2222/2/0 0.0812587 22222222222222//00 -0.0708174 2222222/2/2222/2\0 -0.0547099 22222222022222/2/0 -0.0531218 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 0.00262266 -0.00477673 0.94857791 Singles 0.07244380 -0.18117137 -0.39211938 Pairs 0.16765990 -0.70015044 -1.51537498 Total 1.24272636 -0.88609854 -0.95891645 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.68676812 Nuclear energy 208.27029309 Kinetic energy 263.02513778 One electron energy -767.15275313 Two electron energy 295.23677548 Virial quotient -1.00235927 Correlation energy -0.95891645 !RSPT2 STATE 1.2 Energy -263.645684568870 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.62291496 Dipole moment /Debye 0.00000000 0.00000000 -1.58318820 !RSPT expec <1.2|H|1.2> -263.472118079437 Correlation energy -0.97597511 !RSPT3 STATE 1.2 Energy -263.662743224703 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 20.41 500 610 700 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 * 2395.23 709.45 435.89 741.94 445.06 12.28 50.49 0.00 REAL TIME * 2434.67 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.662743224703 RS3 RS3 RS3 RS3 MULTI -263.66274322 -263.78362308 -263.66345427 -263.78387927 -262.68676812 ********************************************************************************************************************************** Molpro calculation terminated