Working directory : /state/partition4/1196796/molpro.fvxZOcgdJV/ Global scratch directory : /state/partition4/1196796/molpro.fvxZOcgdJV/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition4/1196796/molpro.fvxZOcgdJV/ 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= 0.01 sec ***,pyridine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A1(pi,pi*) calculation memory,2000,m file,2,pyrid_sa2cas6_avtz_3a1.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 wf,42,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.12 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 and triplet 1A1(pi,pi*) calculat 64 bit serial version DATE: 28-Jan-22 TIME: 14:37:56 ********************************************************************************************************************************** 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_3a1.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) = -0.87250604 -0.81183619 _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) = -246.85247250 -246.70619075 _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) = 1.43667267 1.43667267 _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 = -0.00000000 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 * 0.19 0.02 REAL TIME * 0.34 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: 15.16 SEC, REAL TIME: 20.03 SEC SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 8.00 SEC, REAL TIME: 10.62 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 * 82.05 81.86 0.02 REAL TIME * 99.99 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: 1 Number of CSFs: 95 (208 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 93 (113 determinants, 225 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: 2602 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 388 active/virtual ) Total number of variables: 2923 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 10 8 0 -246.77933162 -246.77933162 -0.00000000 0.00000019 0.00000000 0.00000000 0.67E-06 8.97 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-09) Final energy: -246.77933162 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 6 1 s 0.99904 2.1 2.00000 0.00000 4 1 s 1.00044 3.1 2.00000 0.00000 1 1 s 0.98931 4.1 2.00000 0.00000 2 1 s 0.98889 5.1 2.00000 0.00000 2 2 s 0.26007 2 4 s -0.28569 4 2 s 0.53992 6 2 s 0.64967 8 3 s 0.37712 10 3 s -0.34321 6.1 2.00000 0.00000 1 2 s 0.57800 2 2 s 0.59330 6 2 s -0.36575 7.1 2.00000 0.00000 1 2 s -0.47820 2 2 s 0.25948 2 1 pz 0.35275 4 2 s 0.41565 4 1 pz -0.26983 4 1 py 0.25827 6 2 s -0.30340 7 1 s -0.30685 10 1 s 0.26325 8.1 2.00000 0.00000 1 1 pz -0.34363 2 1 py 0.33491 4 1 pz 0.29503 4 1 py 0.33983 7 1 s 0.36143 8 1 s 0.34336 8 3 s -0.33552 10 1 s 0.44772 9.1 2.00000 0.00000 2 2 s 0.31487 2 4 s 0.25921 2 5 s 0.26131 2 1 py 0.40824 4 2 s -0.31868 4 1 py -0.28799 8 1 s 0.65096 10 1 s -0.47608 10.1 2.00000 0.00000 1 4 s -0.26130 1 1 pz 0.55293 2 1 pz -0.30438 4 1 pz 0.28315 6 1 pz 0.35717 7 1 s -0.59404 7 3 s 0.34236 11.1 2.00000 0.00000 2 1 pz 0.41160 4 1 pz -0.41896 6 2 s 0.27821 6 1 pz 0.69946 10 1 s -0.30991 1.2 1.00000 0.00000 1 1 px 0.32001 2 1 px 0.43991 4 1 px 0.45977 6 1 px 0.36187 2.2 1.00000 0.00000 1 1 px -0.48408 2 1 px -0.37305 4 1 px 0.31913 6 1 px 0.51876 3.2 1.00000 0.00000 1 1 px 0.62030 2 1 px -0.42229 4 1 px -0.45886 6 1 px 0.60831 4.2 1.00000 0.00000 1 1 px -0.52934 2 1 px 0.76002 4 1 px -0.74344 6 1 px 0.56967 1.3 2.00000 0.00000 4 1 s 1.00030 2.3 2.00000 0.00000 2 1 s 1.00004 3.3 2.00000 0.00000 2 2 s 0.61368 4 2 s 0.66707 4.3 2.00000 0.00000 1 1 py -0.29148 2 2 s -0.53812 4 2 s 0.47493 4 1 pz 0.30932 6 1 py 0.37510 8 1 s -0.33748 8 3 s 0.27982 10 1 s 0.30206 5.3 2.00000 0.00000 1 1 py -0.40523 2 1 pz 0.52941 4 1 py 0.36753 4 1 pz -0.46456 6 1 py -0.42706 6.3 2.00000 0.00000 2 4 s 0.29886 2 1 py 0.44931 2 1 pz -0.35139 4 4 s 0.26481 4 1 py 0.39878 4 1 pz 0.38524 8 1 s 0.52699 10 1 s 0.50030 7.3 2.00000 0.00000 1 1 py -0.43501 2 1 py 0.52069 4 1 py -0.45753 6 1 py 0.31839 8 1 s 0.49225 10 1 s -0.52866 10 3 s 0.29113 1.4 1.00000 0.00000 2 1 px 0.61253 4 1 px 0.61821 2.4 1.00000 0.00000 2 1 px -0.72948 4 1 px 0.76003 CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 20 0.93824983 2020 20 -0.15378893 2200 02 -0.15047184 2aa0 bb 0.09600232 2bb0 aa 0.09600232 2ab0 ab -0.08059723 2ba0 ba -0.08059723 baab 20 -0.06647762 abba 20 -0.06647762 a20a bb 0.06251294 b20b aa 0.06251294 Energy: -246.85247250 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 aa 0.72271188 2aa0 20 -0.58790822 a20a 20 -0.19458649 2020 aa -0.12911064 2aa0 02 0.11632198 baab aa -0.07612747 abba aa -0.07170727 a20a 02 0.06517506 a02a 20 0.06483831 a2b0 aa 0.06241967 a2a0 ab -0.06119097 2b0a aa 0.06072263 aaaa bb -0.06022550 2a0a ba -0.05724966 22aa 00 -0.05360601 Energy: -246.70619075 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -246.852472502750 Nuclear energy 206.52197735 Kinetic energy 246.63514209 One electron energy -742.04439538 Two electron energy 288.66994552 Virial ratio 2.00088118 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.87250608 Dipole moment /Debye 0.00000000 0.00000000 -2.21754401 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -246.706190745660 Nuclear energy 206.52197735 Kinetic energy 247.06067200 One electron energy -741.88562535 Two electron energy 288.65745725 Virial ratio 1.99856521 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.81183612 Dipole moment /Debye 0.00000000 0.00000000 -2.06334645 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 Singlet|DMZ|1.1 Singlet> -0.872506083199 au = -2.217544010938 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.811836119734 au = -2.063346445192 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.56210 6 1 s 0.99904 2.1 2.00000 -11.25376 4 1 s 1.00044 3.1 2.00000 -11.23695 1 1 s 0.98931 4.1 2.00000 -11.23113 2 1 s 0.98889 5.1 2.00000 -1.25490 2 2 s 0.26007 2 4 s -0.28569 4 2 s 0.53992 6 2 s 0.64967 8 3 s 0.37712 10 3 s -0.34321 6.1 2.00000 -1.08314 1 2 s 0.57800 2 2 s 0.59330 6 2 s -0.36575 7.1 2.00000 -0.85231 1 2 s -0.47820 2 2 s 0.25948 2 1 pz 0.35275 4 2 s 0.41565 4 1 pz -0.26983 4 1 py 0.25827 6 2 s -0.30340 7 1 s -0.30685 10 1 s 0.26325 8.1 2.00000 -0.71573 1 1 pz -0.34363 2 1 py 0.33491 4 1 pz 0.29503 4 1 py 0.33983 7 1 s 0.36143 8 1 s 0.34336 8 3 s -0.33552 10 1 s 0.44772 9.1 2.00000 -0.64871 2 2 s 0.31487 2 4 s 0.25921 2 5 s 0.26131 2 1 py 0.40824 4 2 s -0.31868 4 1 py -0.28799 8 1 s 0.65096 10 1 s -0.47608 10.1 2.00000 -0.56938 1 4 s -0.26130 1 1 pz 0.55293 2 1 pz -0.30438 4 1 pz 0.28315 6 1 pz 0.35717 7 1 s -0.59404 7 3 s 0.34236 11.1 2.00000 -0.41749 2 1 pz 0.41160 4 1 pz -0.41896 6 2 s 0.27821 6 1 pz 0.69946 10 1 s -0.30991 1.2 1.93004 -0.51863 1 1 px 0.26244 2 1 px 0.39087 4 1 px 0.49166 6 1 px 0.42471 2.2 1.72691 -0.34960 1 1 px -0.51013 2 1 px -0.42851 4 1 px 0.25466 6 1 px 0.48104 3.2 0.27918 0.10742 1 1 px 0.63290 2 1 px -0.42717 4 1 px -0.45598 6 1 px 0.59237 4.2 0.06504 0.38345 1 1 px -0.52158 2 1 px 0.75484 4 1 px -0.74967 6 1 px 0.57617 1.3 2.00000 -11.25377 4 1 s 1.00030 2.3 2.00000 -11.23127 2 1 s 1.00004 3.3 2.00000 -1.02709 2 2 s 0.61368 4 2 s 0.66707 4.3 2.00000 -0.85137 1 1 py -0.29148 2 2 s -0.53812 4 2 s 0.47493 4 1 pz 0.30932 6 1 py 0.37510 8 1 s -0.33748 8 3 s 0.27982 10 1 s 0.30206 5.3 2.00000 -0.65472 1 1 py -0.40523 2 1 pz 0.52941 4 1 py 0.36753 4 1 pz -0.46456 6 1 py -0.42706 6.3 2.00000 -0.59280 2 4 s 0.29886 2 1 py 0.44931 2 1 pz -0.35139 4 4 s 0.26481 4 1 py 0.39878 4 1 pz 0.38524 8 1 s 0.52699 10 1 s 0.50030 7.3 2.00000 -0.51355 1 1 py -0.43501 2 1 py 0.52069 4 1 py -0.45753 6 1 py 0.31839 8 1 s 0.49225 10 1 s -0.52866 10 3 s 0.29113 1.4 1.63640 -0.30428 2 1 px 0.61608 4 1 px 0.61449 2.4 0.36243 0.10517 2 1 px -0.72648 4 1 px 0.76304 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 (Singlet) ======================================= 2200 20 0.93818006 2020 20 -0.15127473 2200 02 -0.15040673 2bb0 aa 0.09483280 2aa0 bb 0.09483280 2ba0 ba -0.07996071 2ab0 ab -0.07996071 baab 20 -0.06516247 abba 20 -0.06516247 b20b aa 0.06168400 a20a bb 0.06168400 Energy: -246.85247250 CI Coefficients of symmetry 1 (Triplet) ======================================= 2200 aa 0.72237893 2aa0 20 -0.58510935 a20a 20 -0.19231430 2020 aa -0.12695554 2aa0 02 0.11572338 baab aa -0.07457764 abba aa -0.06961001 a20a 02 0.06440405 a02a 20 0.06374408 a2a0 ab -0.06201058 2b0a aa 0.06107660 aaaa bb -0.06022550 a2a0 20 -0.05792966 a2b0 aa 0.05749821 2a0a ba -0.05704575 22aa 00 -0.05355306 Energy: -246.70619075 ********************************************************************************************************************************** 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 * 98.18 16.13 81.86 0.02 REAL TIME * 121.87 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: 6.15 sec, npass= 1 Memory used: 7.17 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.85247250 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-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= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35617986 Zeroth-order valence energy: -20.69788092 Zeroth-order total energy: -122.53208342 First-order energy: -124.32038908 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 1.06166191 -0.01849857 -246.87097108 -0.01849857 -0.84439212 0.62D-01 0.17D+00 9.82 2 1 1 1.23344200 -0.91567420 -247.76814670 -0.89717562 0.00110956 0.53D-04 0.14D-03 14.34 3 1 1 1.23290369 -0.91604748 -247.76851999 -0.00037329 -0.00041953 0.81D-06 0.15D-06 18.77 4 1 1 1.23295264 -0.91606427 -247.76853677 -0.00001678 0.00000515 0.12D-08 0.32D-08 23.15 5 1 1 1.23295187 -0.91606402 -247.76853652 0.00000025 -0.00000165 0.28D-10 0.61D-11 27.54 6 1 1 1.23295206 -0.91606407 -247.76853657 -0.00000005 0.00000002 0.73D-13 0.16D-12 32.14 Energies without level shift correction: 6 1 1 1.23295206 -0.84617845 -247.69865096 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00440081 0.00205188 Space S -0.15018979 0.06074092 Space P -0.69158786 0.17015926 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 6.4% 3.6% P 0.2% 56.0% 2.6% Initialization: 27.3% Other: 1.5% Total CPU: 32.1 seconds ===================================== gnormi= 1.00205188 gnorms= 0.06074092 gnormp= 0.17015926 gnorm= 1.23295206 ecorri= -0.00440081 ecorrs= -0.15018979 ecorrp= -0.69158786 ecorr= -0.91606407 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9381800 22222222//022222\\ 0.1642553 222222220202222220 -0.1512745 222222222002222202 -0.1504071 2222222/\/\2222220 0.1126476 2222222/20/22222\\ 0.1068400 22222222/\022222/\ -0.0650881 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 0.00205188 -0.00440081 0.90653551 Singles 0.06074092 -0.15018979 -0.32518783 Pairs 0.17015926 -0.69158784 -1.49741175 Total 1.23295206 -0.84617843 -0.91606407 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.85247250 Nuclear energy 206.52197735 Kinetic energy 247.16428556 One electron energy -741.57113475 Two electron energy 287.28062082 Virial quotient -1.00244473 Correlation energy -0.91606407 !RSPT2 STATE 1.1 Energy -247.768536574357 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86485871 Dipole moment /Debye 0.00000000 0.00000000 -2.19810761 !RSPT expec <1.1|H|1.1> -247.613572935721 Correlation energy -0.93840034 !RSPT3 STATE 1.1 Energy -247.790872839231 ********************************************************************************************************************************** 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 * 230.13 131.95 16.13 81.86 0.02 REAL TIME * 257.00 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 8473 conf 26757 CSFs N-1 el internal: 11022 conf 67806 CSFs N-2 el internal: 5952 conf 70818 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.70619075 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 67806 Number of internal configurations: 11583 Number of singly external configurations: 4650828 Number of doubly external configurations: 5521730 Total number of contracted configurations: 10184141 Total number of uncontracted configurations: 1280731280 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35617986 Zeroth-order valence energy: -20.09066141 Zeroth-order total energy: -121.92486392 First-order energy: -124.78132683 Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.06166480 -0.01849944 -246.72469019 -0.01849944 -0.83913023 0.62D-01 0.18D+00 1.96 2 1 1 1.23827929 -0.91260879 -247.61879954 -0.89410935 0.00059611 0.72D-04 0.12D-03 9.30 3 1 1 1.23808231 -0.91301598 -247.61920672 -0.00040719 -0.00033304 0.90D-06 0.25D-06 16.68 4 1 1 1.23815429 -0.91303968 -247.61923042 -0.00002370 0.00000303 0.32D-08 0.45D-08 24.20 5 1 1 1.23815483 -0.91303983 -247.61923057 -0.00000015 -0.00000151 0.72D-10 0.20D-10 31.27 6 1 1 1.23815525 -0.91303995 -247.61923070 -0.00000012 0.00000002 0.42D-12 0.58D-12 38.36 Energies without level shift correction: 6 1 1 1.23815525 -0.84159338 -247.54778412 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00395190 0.00197836 Space S -0.13813204 0.06126782 Space P -0.69950944 0.17490907 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 7.3% 7.5% P 0.3% 77.1% 2.2% Initialization: 1.1% Other: 1.6% Total CPU: 38.4 seconds ===================================== gnormi= 1.00197836 gnorms= 0.06126782 gnormp= 0.17490907 gnorm= 1.23815525 ecorri= -0.00395190 ecorrs= -0.13813204 ecorrp= -0.69950944 ecorr= -0.91303995 Reference coefficients greater than 0.0500000 ============================================= 2222222220022222// 0.7223793 22222222//02222220 -0.5851089 2222222/20/2222220 -0.1923141 2222222202022222// -0.1269557 22222222//02222202 0.1157232 2222222/\/\22222// 0.1107537 2222222////22222\\ -0.0777505 22222222/0/22222\/ -0.0748738 2222222/2/022222/\ -0.0716039 2222222/20/2222202 0.0644039 2222222/02/2222220 0.0637439 2222222/2/02222220 -0.0579293 222222222//2222200 -0.0535532 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 0.00197836 -0.00395190 0.90446515 Singles 0.06126782 -0.13813203 -0.29971735 Pairs 0.17490907 -0.69950942 -1.51778775 Total 1.23815525 -0.84159335 -0.91303995 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.70619075 Nuclear energy 206.52197735 Kinetic energy 247.56763167 One electron energy -741.42015477 Two electron energy 287.27894672 Virial quotient -1.00020842 Correlation energy -0.91303995 !RSPT2 STATE 1.1 Energy -247.619230698232 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80637455 Dipole moment /Debye 0.00000000 0.00000000 -2.04946542 !RSPT expec <1.1|H|1.1> -247.457075635021 Correlation energy -0.92971206 !RSPT3 STATE 1.1 Energy -247.635902809082 ********************************************************************************************************************************** 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 * 414.38 184.25 131.95 16.13 81.86 0.02 REAL TIME * 444.32 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.85247250 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-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= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35617986 Zeroth-order valence energy: -13.31613127 Zeroth-order total energy: -115.15033377 First-order energy: -131.70213873 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 1.05823645 -0.01747093 -246.86994344 -0.01747093 -0.83954511 0.58D-01 0.17D+00 1.47 2 1 1 1.22901695 -0.90952783 -247.76200033 -0.89205690 0.00106694 0.47D-04 0.13D-03 5.90 3 1 1 1.22849605 -0.90987510 -247.76234760 -0.00034727 -0.00039378 0.69D-06 0.14D-06 10.36 4 1 1 1.22854240 -0.90989091 -247.76236341 -0.00001581 0.00000468 0.10D-08 0.26D-08 14.81 5 1 1 1.22854165 -0.90989067 -247.76236317 0.00000024 -0.00000148 0.22D-10 0.53D-11 19.01 6 1 1 1.22854182 -0.90989071 -247.76236322 -0.00000005 0.00000002 0.59D-13 0.12D-12 23.50 Energies without level shift correction: 6 1 1 1.22854182 -0.84132817 -247.69380067 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00428813 0.00193319 Space S -0.14679719 0.05739330 Space P -0.69024285 0.16921534 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 8.6% 4.9% P 0.3% 75.4% 3.5% Initialization: 1.7% Other: 2.2% Total CPU: 23.5 seconds ===================================== gnormi= 1.00193319 gnorms= 0.05739330 gnormp= 0.16921534 gnorm= 1.22854182 ecorri= -0.00428813 ecorrs= -0.14679719 ecorrp= -0.69024285 ecorr= -0.90989071 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9381800 22222222//022222\\ 0.1642553 222222220202222220 -0.1512745 222222222002222202 -0.1504071 2222222/\/\2222220 0.1126476 2222222/20/22222\\ 0.1068400 22222222/\022222/\ -0.0650881 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 0.00193319 -0.00428813 0.90061552 Singles 0.05739330 -0.14679718 -0.31752032 Pairs 0.16921534 -0.69024283 -1.49298591 Total 1.22854182 -0.84132815 -0.90989071 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.85247250 Nuclear energy 206.52197735 Kinetic energy 247.16426835 One electron energy -741.58690325 Two electron energy 287.30256268 Virial quotient -1.00241983 Correlation energy -0.90989071 !RSPT2 STATE 1.1 Energy -247.762363217530 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86618195 Dipole moment /Debye 0.00000000 0.00000000 -2.20147072 !RSPT expec <1.1|H|1.1> -247.616237391865 Correlation energy -0.93831710 !RSPT3 STATE 1.1 Energy -247.790789606905 ********************************************************************************************************************************** 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 * 536.77 122.38 184.25 131.95 16.13 81.86 0.02 REAL TIME * 568.84 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 8473 conf 26757 CSFs N-1 el internal: 11022 conf 67806 CSFs N-2 el internal: 5952 conf 70818 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.70619075 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 67806 Number of internal configurations: 11583 Number of singly external configurations: 4650828 Number of doubly external configurations: 5521730 Total number of contracted configurations: 10184141 Total number of uncontracted configurations: 1280731280 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35617986 Zeroth-order valence energy: -13.02371208 Zeroth-order total energy: -114.85791458 First-order energy: -131.84827616 Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.05119087 -0.01535726 -246.72154801 -0.01535726 -0.82513230 0.51D-01 0.17D+00 1.92 2 1 1 1.22403062 -0.89421069 -247.60040144 -0.87885343 0.00058136 0.52D-04 0.94D-04 9.05 3 1 1 1.22378440 -0.89453084 -247.60072158 -0.00032014 -0.00028084 0.52D-06 0.16D-06 16.22 4 1 1 1.22384070 -0.89454925 -247.60073999 -0.00001841 0.00000245 0.13D-08 0.23D-08 23.39 5 1 1 1.22384072 -0.89454924 -247.60073999 0.00000001 -0.00000109 0.23D-10 0.74D-11 30.51 Energies without level shift correction: 5 1 1 1.22384072 -0.82739703 -247.53358777 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00367977 0.00169252 Space S -0.12935401 0.05080775 Space P -0.69436324 0.17134046 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 7.5% 7.5% P 0.3% 75.8% 2.2% Initialization: 1.4% Other: 1.7% Total CPU: 30.5 seconds ===================================== gnormi= 1.00169252 gnorms= 0.05080775 gnormp= 0.17134046 gnorm= 1.22384072 ecorri= -0.00367977 ecorrs= -0.12935401 ecorrp= -0.69436324 ecorr= -0.89454924 Reference coefficients greater than 0.0500000 ============================================= 2222222220022222// 0.7223793 22222222//02222220 -0.5851089 2222222/20/2222220 -0.1923141 2222222202022222// -0.1269557 22222222//02222202 0.1157232 2222222/\/\22222// 0.1107537 2222222////22222\\ -0.0777505 22222222/0/22222\/ -0.0748738 2222222/2/022222/\ -0.0716039 2222222/20/2222202 0.0644039 2222222/02/2222220 0.0637439 2222222/2/02222220 -0.0579293 222222222//2222200 -0.0535532 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 0.00169252 -0.00367976 0.88659240 Singles 0.05080775 -0.12935401 -0.27970498 Pairs 0.17134046 -0.69436324 -1.50143666 Total 1.22384072 -0.82739702 -0.89454924 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.70619075 Nuclear energy 206.52197735 Kinetic energy 247.57480742 One electron energy -741.46656210 Two electron energy 287.34384476 Virial quotient -1.00010475 Correlation energy -0.89454924 !RSPT2 STATE 1.1 Energy -247.600739987614 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80964151 Dipole moment /Debye 0.00000000 0.00000000 -2.05776867 !RSPT expec <1.1|H|1.1> -247.463582789277 Correlation energy -0.92692743 !RSPT3 STATE 1.1 Energy -247.633118171992 ********************************************************************************************************************************** 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 * 713.17 176.39 122.38 184.25 131.95 16.13 81.86 0.02 REAL TIME * 747.59 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -247.633118171992 RS3 RS3 RS3 RS3 MULTI -247.63311817 -247.79078961 -247.63590281 -247.79087284 -246.70619075 ********************************************************************************************************************************** Molpro calculation terminated