Working directory : /state/partition1/1196773/molpro.0yYeBb153f/ Global scratch directory : /state/partition1/1196773/molpro.0yYeBb153f/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196773/molpro.0yYeBb153f/ 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 ***,pyridine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1(pi,pi*) calculation memory,2000,m file,2,pyrid_sa2cas6_avtz_a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 11 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.66451139 C 0.00000000 2.25494985 -1.32069889 C 0.00000000 -2.25494985 -1.32069889 C 0.00000000 2.15398594 1.30669632 C 0.00000000 -2.15398594 1.30669632 N 0.00000000 0.00000000 2.62778932 H 0.00000000 0.00000000 -4.70641516 H 0.00000000 4.05768507 -2.27625442 H 0.00000000 -4.05768507 -2.27625442 H 0.00000000 3.88059079 2.40341581 H 0.00000000 -3.88059079 2.40341581} BASIS=AVTZ INT {MULTI occ,11,4,7,2 closed,11,0,7,0 wf,42,1,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0 state,1,2} Commands initialized (810), CPU time= 0.00 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 * pyridine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1(pi,pi*) calculation 64 bit serial version DATE: 28-Jan-22 TIME: 11:15:21 ********************************************************************************************************************************** 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_sa2cas6_avtz_a1.wfu assigned. Implementation=df Size= 20.59 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) = -0.87051368 -1.33480380 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.86903606 _HOMO = 1.40000000 _EHOMO = -0.34532764 _LUMO = 3.20000000 _ELUMO = 0.11721144 _ENERGY(1:2) = -246.84715856 -246.55689201 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 206.52197735 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 28-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDINE/molpro.xml _PGROUP = C2v _TIME = 14:26:26 _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) = 1.52088385 1.52088385 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -2.21266632 -2.21266632 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.16937321 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.37 SEC DISK USED * 32.08 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 0.000000000 -2.664511390 2 C 6.00 0.000000000 2.254949850 -1.320698890 3 C 6.00 0.000000000 -2.254949850 -1.320698890 4 C 6.00 0.000000000 2.153985940 1.306696320 5 C 6.00 0.000000000 -2.153985940 1.306696320 6 N 7.00 0.000000000 0.000000000 2.627789320 7 H 1.00 0.000000000 0.000000000 -4.706415160 8 H 1.00 0.000000000 4.057685070 -2.276254420 9 H 1.00 0.000000000 -4.057685070 -2.276254420 10 H 1.00 0.000000000 3.880590790 2.403415810 11 H 1.00 0.000000000 -3.880590790 2.403415810 Bond lengths in Bohr (Angstrom) 1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563 ( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378) 3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306 ( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422) 5-11 2.045472549 ( 1.082417458) Bond angles 1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159 2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829 3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024 4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 537 NUMBER OF SYMMETRY AOS: 473 NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 29 ( 13A1 + 4B1 + 10B2 + 2A2 ) NUCLEAR REPULSION ENERGY 206.52197735 Eigenvalues of metric 1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04 2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02 3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04 4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 4082.369 MB (compressed) written to integral file ( 59.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 14.74 SEC, REAL TIME: 19.60 SEC SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 7.86 SEC, REAL TIME: 10.29 SEC FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3562.15 500 700 610 900 950 970 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 20.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 59.49 59.37 0.01 REAL TIME * 70.38 SEC DISK USED * 12.15 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: 18 ( 11 0 7 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 95 (208 determinants, 400 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 0.50000 Number of orbital rotations: 2602 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 388 active/virtual ) Total number of variables: 3018 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 12 5 0 -246.70202528 -246.70202528 -0.00000000 0.00000165 0.00000000 0.00000000 0.20E-04 8.82 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.25E-09) Final energy: -246.70202528 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 6 1 s 0.99906 2.1 2.00000 0.00000 1 1 s 0.99961 3.1 2.00000 0.00000 4 1 s 1.00008 4.1 2.00000 0.00000 2 1 s 0.99890 5.1 2.00000 0.00000 2 2 s 0.28520 2 4 s -0.29268 4 2 s 0.54372 6 2 s 0.62768 8 3 s 0.38157 10 3 s -0.34577 6.1 2.00000 0.00000 1 2 s 0.58818 2 2 s 0.57573 6 2 s -0.38095 7.1 2.00000 0.00000 1 2 s -0.47325 2 2 s 0.28259 2 1 pz 0.35071 4 2 s 0.40176 4 1 pz -0.28019 4 1 py 0.25651 6 2 s -0.30888 7 1 s -0.31460 8.1 2.00000 0.00000 1 1 pz -0.37378 2 1 py 0.35896 4 1 pz 0.27831 4 1 py 0.32679 7 1 s 0.38068 8 1 s 0.35623 8 3 s -0.33242 10 1 s 0.43128 9.1 2.00000 0.00000 2 2 s 0.31520 2 4 s 0.25968 2 5 s 0.25914 2 1 py 0.39523 4 2 s -0.32744 4 1 py -0.29942 8 1 s 0.64337 10 1 s -0.48156 10.1 2.00000 0.00000 1 4 s -0.25907 1 1 pz 0.54613 2 1 pz -0.33513 4 1 pz 0.32217 6 1 pz 0.32947 7 1 s -0.57830 7 3 s 0.35193 10 1 s 0.28096 11.1 2.00000 0.00000 2 1 pz 0.39471 4 1 pz -0.39970 6 2 s 0.29146 6 1 pz 0.71100 10 1 s -0.29919 1.2 1.00000 0.00000 4 1 px 0.54564 6 1 px 0.54173 2.2 1.00000 0.00000 1 1 px -0.56528 2 1 px -0.52211 6 1 px 0.31159 3.2 1.00000 0.00000 1 1 px 0.45166 4 1 px -0.55145 6 1 px 0.65124 4.2 1.00000 0.00000 1 1 px -0.67257 2 1 px 0.87681 4 1 px -0.54742 6 1 px 0.39537 1.3 2.00000 0.00000 4 1 s 0.99994 2.3 2.00000 0.00000 2 1 s 0.99967 3.3 2.00000 0.00000 2 2 s 0.63325 4 2 s 0.65159 4.3 2.00000 0.00000 1 1 py -0.30552 2 2 s -0.51879 4 2 s 0.50384 4 1 pz 0.28971 6 1 py 0.36158 8 1 s -0.33038 8 3 s 0.27092 10 1 s 0.31443 5.3 2.00000 0.00000 1 1 py -0.41743 2 1 pz 0.53076 4 1 py 0.34991 4 1 pz -0.48286 6 1 py -0.42070 6.3 2.00000 0.00000 2 4 s 0.31018 2 1 py 0.47726 2 1 pz -0.34695 4 4 s 0.26355 4 1 py 0.38001 4 1 pz 0.37793 8 1 s 0.54979 10 1 s 0.47442 7.3 2.00000 0.00000 1 1 py -0.41332 2 1 py 0.48786 4 1 py -0.49818 6 1 py 0.33874 8 1 s 0.47161 10 1 s -0.55477 10 3 s 0.31157 1.4 1.00000 0.00000 2 1 px 0.64454 4 1 px 0.54820 2.4 1.00000 0.00000 2 1 px -0.59660 4 1 px 0.75411 CI Coefficients of symmetry 1 ============================= 2200 20 0.93798055 -0.09013843 2200 ba -0.08210934 -0.44868074 2200 ab 0.08210934 0.44868074 2ab0 20 0.01383163 -0.44846309 2ba0 20 -0.01383163 0.44846309 2020 20 -0.10390888 0.17980449 2220 00 -0.04581738 -0.14952093 2aa0 bb 0.06801158 0.13620183 2bb0 aa 0.06801158 0.13620183 2200 02 -0.13407408 -0.00122955 2ba0 ab 0.00031749 -0.10006105 2ab0 ba 0.00031749 -0.10006105 2000 22 -0.03532919 -0.09884845 0220 20 -0.08172489 -0.05780423 0200 22 -0.03031828 0.07458949 2ab0 ab -0.06832907 -0.03614079 2ba0 ba -0.06832907 -0.03614079 2202 00 -0.03249018 0.06584979 2002 20 -0.05572628 -0.03486557 a2a0 bb 0.05456648 0.01051584 b2b0 aa 0.05456648 0.01051584 ba20 20 -0.05344366 0.03316910 ab20 20 0.05344366 -0.03316910 20ba 20 -0.05207707 -0.01124225 20ab 20 0.05207707 0.01124225 Energy: -246.84715828 -246.55689228 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -246.847158284788 Nuclear energy 206.52197735 Kinetic energy 246.53840997 One electron energy -741.94070248 Two electron energy 288.57156684 Virial ratio 2.00125233 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.87051602 Dipole moment /Debye 0.00000000 0.00000000 -2.21248611 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -246.556892283546 Nuclear energy 206.52197735 Kinetic energy 246.93438308 One electron energy -741.59910883 Two electron energy 288.52023919 Virial ratio 1.99847129 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.33478015 Dipole moment /Debye 0.00000000 0.00000000 -3.39245053 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> -0.870516019915 au = -2.212486105895 Debye !MCSCF expec <2.1|DMZ|2.1> -1.334780149815 au = -3.392450533166 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> -0.169420440618 au = -0.430595603465 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.54540 6 1 s 0.99906 2.1 2.00000 -11.26321 1 1 s 0.99961 3.1 2.00000 -11.26008 4 1 s 1.00008 4.1 2.00000 -11.24457 2 1 s 0.99890 5.1 2.00000 -1.25063 2 2 s 0.28520 2 4 s -0.29268 4 2 s 0.54372 6 2 s 0.62768 8 3 s 0.38157 10 3 s -0.34577 6.1 2.00000 -1.09219 1 2 s 0.58818 2 2 s 0.57573 6 2 s -0.38095 7.1 2.00000 -0.85964 1 2 s -0.47325 2 2 s 0.28259 2 1 pz 0.35071 4 2 s 0.40176 4 1 pz -0.28019 4 1 py 0.25651 6 2 s -0.30888 7 1 s -0.31460 8.1 2.00000 -0.72214 1 1 pz -0.37377 2 1 py 0.35896 4 1 pz 0.27831 4 1 py 0.32679 7 1 s 0.38068 8 1 s 0.35623 8 3 s -0.33242 10 1 s 0.43128 9.1 2.00000 -0.65401 2 2 s 0.31520 2 4 s 0.25968 2 5 s 0.25914 2 1 py 0.39523 4 2 s -0.32744 4 1 py -0.29942 8 1 s 0.64337 10 1 s -0.48156 10.1 2.00000 -0.57763 1 4 s -0.25907 1 1 pz 0.54613 2 1 pz -0.33513 4 1 pz 0.32217 6 1 pz 0.32947 7 1 s -0.57830 7 3 s 0.35193 10 1 s 0.28096 11.1 2.00000 -0.41007 2 1 pz 0.39471 4 1 pz -0.39970 6 2 s 0.29146 6 1 pz 0.71100 10 1 s -0.29919 1.2 1.92230 -0.51874 2 1 px 0.36811 4 1 px 0.49677 6 1 px 0.44434 2.2 1.68723 -0.34881 1 1 px -0.51566 2 1 px -0.44306 6 1 px 0.45250 3.2 0.34964 0.08032 1 1 px 0.57001 2 1 px -0.35292 4 1 px -0.44848 6 1 px 0.55749 4.2 0.05117 0.37643 1 1 px -0.58025 2 1 px 0.82231 4 1 px -0.64243 6 1 px 0.50794 1.3 2.00000 -11.26010 4 1 s 0.99994 2.3 2.00000 -11.24463 2 1 s 0.99967 3.3 2.00000 -1.03145 2 2 s 0.63325 4 2 s 0.65159 4.3 2.00000 -0.85426 1 1 py -0.30552 2 2 s -0.51879 4 2 s 0.50384 4 1 pz 0.28971 6 1 py 0.36158 8 1 s -0.33038 8 3 s 0.27092 10 1 s 0.31443 5.3 2.00000 -0.65933 1 1 py -0.41743 2 1 pz 0.53076 4 1 py 0.34991 4 1 pz -0.48286 6 1 py -0.42070 6.3 2.00000 -0.59795 2 4 s 0.31017 2 1 py 0.47726 2 1 pz -0.34695 4 4 s 0.26355 4 1 py 0.38001 4 1 pz 0.37793 8 1 s 0.54979 10 1 s 0.47443 7.3 2.00000 -0.51872 1 1 py -0.41332 2 1 py 0.48786 4 1 py -0.49818 6 1 py 0.33874 8 1 s 0.47161 10 1 s -0.55476 10 3 s 0.31157 1.4 1.67350 -0.31111 2 1 px 0.62550 4 1 px 0.57159 2.4 0.31616 0.09660 2 1 px -0.61653 4 1 px 0.73654 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2200 20 0.94243981 -0.06384848 2200 ab 0.04782434 0.45087753 2200 ba -0.04782434 -0.45087753 2ba0 20 -0.00643447 0.40020954 2ab0 20 0.00643447 -0.40020954 2020 20 -0.14085133 0.17582078 a2b0 20 -0.00033025 0.17462152 b2a0 20 0.00033025 -0.17462152 2220 00 -0.04600789 -0.14630669 2200 02 -0.13835755 -0.02940407 2bb0 aa 0.08549497 0.13230549 2aa0 bb 0.08549497 0.13230549 2a0b 20 0.00225083 -0.11118178 2b0a 20 -0.00225083 0.11118178 2ab0 ba -0.00664566 -0.10851265 2ba0 ab -0.00664566 -0.10851265 2000 22 -0.03180671 -0.10189566 2ba0 ba -0.07884931 -0.02379284 2ab0 ab -0.07884931 -0.02379284 0200 22 -0.03370628 0.07717291 2202 00 -0.03222191 0.06237338 0220 20 -0.04862831 -0.06037677 abba 20 -0.05885183 -0.01151543 baab 20 -0.05885183 -0.01151543 a20a bb 0.05565610 0.01222852 b20b aa 0.05565610 0.01222852 Energy: -246.84715828 -246.55689228 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 75.23 15.73 59.37 0.01 REAL TIME * 87.45 SEC DISK USED * 12.15 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: 77 conf 95 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7608 conf 40722 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: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 6.07 sec, npass= 1 Memory used: 7.17 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.84715828 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7705 Number of singly external configurations: 2778668 Number of doubly external configurations: 5521730 Total number of contracted configurations: 8308103 Total number of uncontracted configurations: 736778066 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35633778 Zeroth-order valence energy: -20.78307685 Zeroth-order total energy: -122.61743728 First-order energy: -124.22972100 Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.06182063 -0.01854619 -246.86570447 -0.01854619 -0.84975325 0.62D-01 0.17D+00 9.72 2 1 1 1.23571415 -0.92129963 -247.76845791 -0.90275344 0.00133744 0.68D-04 0.10D-03 13.94 3 1 1 1.23472235 -0.92141380 -247.76857208 -0.00011417 -0.00028971 0.51D-06 0.11D-06 18.16 4 1 1 1.23478753 -0.92143469 -247.76859298 -0.00002090 0.00000421 0.98D-09 0.19D-08 22.37 5 1 1 1.23478609 -0.92143425 -247.76859254 0.00000044 -0.00000104 0.17D-10 0.42D-11 26.57 6 1 1 1.23478625 -0.92143430 -247.76859258 -0.00000004 0.00000002 0.52D-13 0.97D-13 30.78 Energies without level shift correction: 6 1 1 1.23478625 -0.85099842 -247.69815671 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00431850 0.00200036 Space S -0.14887953 0.06058446 Space P -0.69780039 0.17220143 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 6.5% 3.7% P 0.3% 54.6% 2.7% Initialization: 28.2% Other: 1.6% Total CPU: 30.8 seconds ===================================== gnormi= 1.00200036 gnorms= 0.06058446 gnormp= 0.17220143 gnorm= 1.23478625 ecorri= -0.00431850 ecorrs= -0.14887953 ecorrp= -0.69780039 ecorr= -0.92143430 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9424398 22222222//022222\\ 0.1480816 222222220202222220 -0.1408513 222222222002222202 -0.1383576 2222222/\/\2222220 0.1010450 2222222/20/22222\\ 0.0963993 22222222/\022222/\ -0.0722035 2222222220022222/\ 0.0676337 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 0.00200036 -0.00431850 0.91208240 Singles 0.06058446 -0.14887953 -0.32240413 Pairs 0.17220143 -0.69780038 -1.51111257 Total 1.23478625 -0.85099841 -0.92143430 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84715828 Nuclear energy 206.52197735 Kinetic energy 247.12141574 One electron energy -741.51941719 Two electron energy 287.22884725 Virial quotient -1.00261886 Correlation energy -0.92143430 !RSPT2 STATE 1.1 Energy -247.768592583867 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90225687 Dipole moment /Debye 0.00000000 0.00000000 -2.29315801 !RSPT expec <1.1|H|1.1> -247.611829389916 Correlation energy -0.94420536 !RSPT3 STATE 1.1 Energy -247.791363642591 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 202.36 127.13 15.73 59.37 0.01 REAL TIME * 217.78 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 77 conf 95 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7608 conf 40722 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: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) 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 2 -246.55689228 1 -246.84715828 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7705 Number of singly external configurations: 2778668 Number of doubly external configurations: 5521730 Total number of contracted configurations: 8308103 Total number of uncontracted configurations: 736778066 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35633778 Zeroth-order valence energy: -20.24325893 Zeroth-order total energy: -122.07761936 First-order energy: -124.47927293 Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 531330 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.09031938 -0.02709581 -246.58398810 -0.02709581 -0.89681358 0.90D-01 0.18D+00 3.39 2 1 2 1.27338712 -0.98092020 -247.53781249 -0.95382439 0.00113630 0.97D-04 0.14D-03 7.61 3 1 2 1.27290778 -0.98128638 -247.53817866 -0.00036618 -0.00036837 0.15D-05 0.26D-06 11.83 4 1 2 1.27298737 -0.98131273 -247.53820501 -0.00002635 0.00000412 0.54D-08 0.94D-08 16.05 5 1 2 1.27298711 -0.98131266 -247.53820494 0.00000007 -0.00000204 0.24D-09 0.34D-10 20.27 Energies without level shift correction: 5 1 2 1.27298711 -0.89941653 -247.45630881 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00523251 0.00269864 Space S -0.17776787 0.08922756 Space P -0.71641614 0.18106091 ===================================== Analysis of CPU times by interactions ===================================== I S P I 13.3% S 8.1% 4.4% P 0.4% 66.5% 3.3% Initialization: 1.9% Other: 2.1% Total CPU: 20.3 seconds ===================================== gnormi= 1.00269864 gnorms= 0.08922756 gnormp= 0.18106091 gnorm= 1.27298711 ecorri= -0.00523251 ecorrs= -0.17776787 ecorrp= -0.71641614 ecorr= -0.98131266 Reference coefficients greater than 0.0500000 ============================================= 2222222220022222/\ 0.6376475 22222222/\02222220 -0.5659869 2222222/2\02222220 0.2469380 22222222//022222\\ 0.2291520 222222220202222220 0.1758056 22222222/0\2222220 -0.1572300 222222222202222200 -0.1463054 222222220002222222 -0.1018944 22222222/\022222/\ 0.0847186 222222202002222222 0.0771734 222222222002222220 -0.0638500 2222222/20\22222/\ -0.0636431 222222222022222200 0.0623728 222222202202222220 -0.0603712 2222222/\/\22222/\ 0.0586357 222222220/\2222220 0.0576099 2222222/2/022222\\ -0.0525255 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00269864 -0.00523251 0.96989479 Singles 0.08922756 -0.17776789 -0.38790898 Pairs 0.18106091 -0.71641616 -1.56329847 Total 1.27298711 -0.89941656 -0.98131266 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.55689228 Nuclear energy 206.52197735 Kinetic energy 247.40549389 One electron energy -741.00001134 Two electron energy 286.93982905 Virial quotient -1.00053641 Correlation energy -0.98131266 !RSPT2 STATE 2.1 Energy -247.538204943150 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.26436824 Dipole moment /Debye 0.00000000 0.00000000 -3.21349302 !RSPT expec <2.1|H|2.1> -247.326671618414 Correlation energy -0.97991945 !RSPT3 STATE 2.1 Energy -247.536811733358 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 318.00 115.63 127.13 15.73 59.37 0.01 REAL TIME * 335.38 SEC DISK USED * 12.15 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: 77 conf 95 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7608 conf 40722 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: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) 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 -246.84715828 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7705 Number of singly external configurations: 2778668 Number of doubly external configurations: 5521730 Total number of contracted configurations: 8308103 Total number of uncontracted configurations: 736778066 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35633778 Zeroth-order valence energy: -13.39147820 Zeroth-order total energy: -115.22583863 First-order energy: -131.62131965 Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.05855958 -0.01756787 -246.86472616 -0.01756787 -0.84520846 0.59D-01 0.17D+00 1.44 2 1 1 1.23158942 -0.91560540 -247.76276369 -0.89803753 0.00124709 0.54D-04 0.95D-04 5.67 3 1 1 1.23064131 -0.91570678 -247.76286507 -0.00010138 -0.00027159 0.43D-06 0.10D-06 9.91 4 1 1 1.23070127 -0.91572598 -247.76288426 -0.00001919 0.00000366 0.74D-09 0.16D-08 14.13 5 1 1 1.23070003 -0.91572560 -247.76288388 0.00000038 -0.00000093 0.13D-10 0.34D-11 18.34 6 1 1 1.23070016 -0.91572563 -247.76288392 -0.00000004 0.00000001 0.38D-13 0.72D-13 22.55 Energies without level shift correction: 6 1 1 1.23070016 -0.84651559 -247.69367387 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00421948 0.00189651 Space S -0.14576971 0.05749376 Space P -0.69652640 0.17130989 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 9.0% 5.0% P 0.4% 74.8% 3.7% Initialization: 1.7% Other: 2.1% Total CPU: 22.5 seconds ===================================== gnormi= 1.00189651 gnorms= 0.05749376 gnormp= 0.17130989 gnorm= 1.23070016 ecorri= -0.00421948 ecorrs= -0.14576971 ecorrp= -0.69652640 ecorr= -0.91572563 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9424398 22222222//022222\\ 0.1480816 222222220202222220 -0.1408513 222222222002222202 -0.1383576 2222222/\/\2222220 0.1010450 2222222/20/22222\\ 0.0963993 22222222/\022222/\ -0.0722035 2222222220022222/\ 0.0676337 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 0.00189651 -0.00421948 0.90659670 Singles 0.05749376 -0.14576971 -0.31537531 Pairs 0.17130989 -0.69652639 -1.50694703 Total 1.23070016 -0.84651557 -0.91572563 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84715828 Nuclear energy 206.52197735 Kinetic energy 247.11676754 One electron energy -741.52985288 Two electron energy 287.24499161 Virial quotient -1.00261462 Correlation energy -0.91572563 !RSPT2 STATE 1.1 Energy -247.762883919066 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.89854209 Dipole moment /Debye 0.00000000 0.00000000 -2.28371661 !RSPT expec <1.1|H|1.1> -247.614221563930 Correlation energy -0.94402490 !RSPT3 STATE 1.1 Energy -247.791183181075 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 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 * 435.80 117.81 115.63 127.13 15.73 59.37 0.01 REAL TIME * 455.35 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 77 conf 95 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7608 conf 40722 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: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) 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 2 -246.55689228 1 -246.84715828 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7705 Number of singly external configurations: 2778668 Number of doubly external configurations: 5521730 Total number of contracted configurations: 8308103 Total number of uncontracted configurations: 736778066 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35633778 Zeroth-order valence energy: -13.18894674 Zeroth-order total energy: -115.02330717 First-order energy: -131.53358511 Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 531330 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.06931523 -0.02079457 -246.57768685 -0.02079457 -0.87510116 0.69D-01 0.18D+00 3.32 2 1 2 1.24751412 -0.95139050 -247.50828279 -0.93059593 0.00101434 0.59D-04 0.10D-03 7.50 3 1 2 1.24700385 -0.95164388 -247.50853616 -0.00025337 -0.00028445 0.61D-06 0.13D-06 11.67 4 1 2 1.24706937 -0.95166505 -247.50855733 -0.00002117 0.00000257 0.11D-08 0.31D-08 15.89 5 1 2 1.24706846 -0.95166477 -247.50855705 0.00000028 -0.00000120 0.35D-10 0.58D-11 20.11 6 1 2 1.24706866 -0.95166483 -247.50855711 -0.00000006 0.00000001 0.84D-13 0.26D-12 24.32 Energies without level shift correction: 6 1 2 1.24706866 -0.87754423 -247.43443651 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00478665 0.00221384 Space S -0.16267518 0.06845371 Space P -0.71008240 0.17640111 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.8% S 8.3% 4.6% P 0.3% 68.9% 3.3% Initialization: 1.6% Other: 2.1% Total CPU: 24.3 seconds ===================================== gnormi= 1.00221384 gnorms= 0.06845371 gnormp= 0.17640111 gnorm= 1.24706866 ecorri= -0.00478665 ecorrs= -0.16267518 ecorrp= -0.71008240 ecorr= -0.95166483 Reference coefficients greater than 0.0500000 ============================================= 2222222220022222/\ 0.6376475 22222222/\02222220 -0.5659869 2222222/2\02222220 0.2469380 22222222//022222\\ 0.2291520 222222220202222220 0.1758056 22222222/0\2222220 -0.1572300 222222222202222200 -0.1463054 222222220002222222 -0.1018944 22222222/\022222/\ 0.0847186 222222202002222222 0.0771734 222222222002222220 -0.0638500 2222222/20\22222/\ -0.0636431 222222222022222200 0.0623728 222222202202222220 -0.0603712 2222222/\/\22222/\ 0.0586357 222222220/\2222220 0.0576099 2222222/2/022222\\ -0.0525255 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00221384 -0.00478665 0.94128291 Singles 0.06845371 -0.16267517 -0.35283063 Pairs 0.17640111 -0.71008239 -1.54011710 Total 1.24706866 -0.87754422 -0.95166483 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.55689228 Nuclear energy 206.52197735 Kinetic energy 247.42836332 One electron energy -741.10788151 Two electron energy 287.07734705 Virial quotient -1.00032411 Correlation energy -0.95166483 !RSPT2 STATE 2.1 Energy -247.508557111015 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.28659456 Dipole moment /Debye 0.00000000 0.00000000 -3.26998301 !RSPT expec <2.1|H|2.1> -247.339296345421 Correlation energy -0.97571158 !RSPT3 STATE 2.1 Energy -247.532603861154 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 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 * 556.10 120.29 117.81 115.63 127.13 15.73 59.37 0.01 REAL TIME * 577.78 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -247.532603861154 RS3 RS3 RS3 RS3 MULTI -247.53260386 -247.79118318 -247.53681173 -247.79136364 -246.55689228 ********************************************************************************************************************************** Molpro calculation terminated