Working directory : /state/partition3/1196363/molpro.MB24xhrLBe/ Global scratch directory : /state/partition3/1196363/molpro.MB24xhrLBe/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition3/1196363/molpro.MB24xhrLBe/ 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= 0.01 sec ***,pyridine, CASPT3(8,8)/aug-cc-pVTZ 1A1,1B1(n,pi*),2B1(pi,3py) calculation adding memory,2000,m file,2,pyrid_sa3cas8_avtz_b1.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,11,4,8,2 closed,10,0,7,0 wf,42,1,0 wf,42,2,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,0} {RS3,shift=0.3 wf,42,2,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0 state,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.08 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(8,8)/aug-cc-pVTZ 1A1,1B1(n,pi*),2B1(pi,3py) calculati 64 bit serial version DATE: 25-Jan-22 TIME: 15:20:11 ********************************************************************************************************************************** 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_sa3cas8_avtz_b1.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(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.95194445 0.17065353 0.24568244 _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(1:3) = -246.84854991 -246.64917256 -246.58677759 _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(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 6.69597850 6.69597850 6.69597850 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -2.21266632 -2.21266632 -2.21266632 _TRDMX(1:3) = -0.25310932 0.36552501 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00081164 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 0.02 REAL TIME * 0.18 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: 15.12 SEC, REAL TIME: 20.07 SEC SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 8.61 SEC, REAL TIME: 11.32 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 * 62.10 61.98 0.02 REAL TIME * 73.31 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: 17 ( 10 0 7 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 366 ( 130 69 111 56 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 480 (1250 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 420 (1200 determinants, 4900 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: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2723 ( 17 closed/active, 2077 closed/virtual, 0 active/active, 629 active/virtual ) Total number of variables: 6373 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 15 40 0 -246.69483335 -246.69483335 -0.00000000 0.00002393 0.00000000 0.00000001 0.49E-07 9.28 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.48E-08) Final energy: -246.69483335 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 1.00065 3.1 2.00000 0.00000 2 1 s 0.99845 4.1 2.00000 0.00000 1 1 s 0.99855 5.1 2.00000 0.00000 2 2 s 0.25023 2 4 s -0.28200 4 2 s 0.53901 6 2 s 0.66340 8 3 s 0.37432 10 3 s -0.34188 6.1 2.00000 0.00000 1 2 s 0.56900 2 2 s 0.60708 6 2 s -0.35875 7.1 2.00000 0.00000 1 2 s -0.48411 2 1 pz 0.36057 4 2 s 0.42798 4 1 pz -0.26842 4 1 py 0.26862 6 2 s -0.29485 7 1 s -0.29204 10 1 s 0.27203 8.1 2.00000 0.00000 1 1 pz -0.34614 2 1 pz -0.25189 2 1 py 0.32810 4 1 pz 0.34507 4 1 py 0.32778 7 1 s 0.36934 8 1 s 0.33772 8 3 s -0.32447 10 1 s 0.48024 9.1 2.00000 0.00000 2 2 s 0.31683 2 4 s 0.27064 2 5 s 0.25686 2 1 py 0.43963 4 2 s -0.30615 4 1 py -0.28962 8 1 s 0.66009 10 1 s -0.46405 10.1 2.00000 0.00000 1 4 s -0.27520 1 1 pz 0.57244 2 1 pz -0.41383 4 1 pz 0.39267 7 1 s -0.62809 7 3 s 0.33348 10 1 s 0.29942 11.1 1.00000 0.00000 2 1 pz 0.26723 4 1 pz -0.28225 6 2 s 0.32864 6 1 pz 0.80498 1.2 1.00000 0.00000 1 1 px 0.26776 2 1 px 0.40297 4 1 px 0.48324 6 1 px 0.42599 2.2 1.00000 0.00000 1 1 px -0.48303 2 1 px -0.42413 6 1 px 0.53116 3.2 1.00000 0.00000 1 1 px 0.55979 4 1 px -0.54334 6 1 px 0.60218 4.2 1.00000 0.00000 1 1 px -0.62987 2 1 px 0.83967 4 1 px -0.66842 6 1 px 0.46996 1.3 2.00000 0.00000 4 1 s 1.00050 2.3 2.00000 0.00000 2 1 s 1.00024 3.3 2.00000 0.00000 2 2 s 0.60254 4 2 s 0.68376 4.3 2.00000 0.00000 1 1 py -0.28498 2 2 s -0.55696 4 2 s 0.45522 4 1 pz 0.32875 6 1 py 0.38709 8 1 s -0.33418 8 3 s 0.29215 10 1 s 0.28879 5.3 2.00000 0.00000 1 1 py -0.40161 2 1 pz 0.53126 4 1 py 0.37842 4 1 pz -0.45285 6 1 py -0.42722 6.3 2.00000 0.00000 2 4 s 0.29776 2 1 py 0.43445 2 1 pz -0.36077 4 4 s 0.27644 4 1 py 0.42513 4 1 pz 0.39643 8 1 s 0.50613 10 1 s 0.51836 10 3 s -0.26067 7.3 2.00000 0.00000 1 1 py -0.44517 2 1 py 0.55559 4 1 py -0.43719 6 1 py 0.30355 8 1 s 0.51096 10 1 s -0.50610 10 3 s 0.29168 8.3 1.00000 0.00000 1 3 py -0.33110 1 4 py -1.98257 2 4 s 0.39848 2 5 s 2.91168 2 3 py -0.31998 2 4 py -2.56823 2 4 pz -1.16695 4 4 py 0.49460 4 4 pz -1.40934 6 4 py 0.56528 8 4 s 2.88517 10 4 s 1.38763 1.4 1.00000 0.00000 2 1 px 0.60235 4 1 px 0.62278 2.4 1.00000 0.00000 2 1 px -0.81089 4 1 px 0.81273 CI Coefficients of symmetry 1 ============================= 2 2200 0 20 0.93200822 2 2200 0 02 -0.14238982 2 2020 0 20 -0.14082934 2 2bb0 0 aa 0.09005834 2 2aa0 0 bb 0.09005834 2 2ab0 0 20 -0.08731297 2 2ba0 0 20 0.08731297 2 2ab0 0 ab -0.07609046 2 2ba0 0 ba -0.07609046 2 baab 0 20 -0.05984660 2 abba 0 20 -0.05984660 2 a20a 0 bb 0.05707195 2 b20b 0 aa 0.05707195 2 0220 0 20 -0.05038066 Energy: -246.84854991 CI Coefficients of symmetry 2 ============================= 2 2200 a b0 -0.00319181 -0.66553875 2 2200 b a0 0.00319181 0.66553875 a 22b0 0 20 0.63770920 -0.00275708 b 22a0 0 20 -0.63770920 0.00275708 b 2a20 0 20 0.19125435 -0.00174573 a 2b20 0 20 -0.19125435 0.00174573 a 22b0 0 02 -0.08814097 0.00032715 b 22a0 0 02 0.08814097 -0.00032715 2 2020 a b0 0.00038941 0.08626045 2 2020 b a0 -0.00038941 -0.08626045 2 b2b0 a a0 -0.00027299 -0.08077250 2 a2a0 b b0 -0.00027299 -0.08077250 a 22a0 0 bb -0.08059155 0.00003441 b 22b0 0 aa -0.08059155 0.00003441 a 2abb 0 20 -0.06186630 0.00050564 b 2baa 0 20 -0.06186630 0.00050564 a 22b0 0 ab 0.06172893 -0.00043683 b 22a0 0 ba 0.06172893 -0.00043683 2 ba00 a 2b -0.00025199 -0.05957689 2 ab00 b 2a -0.00025199 -0.05957689 2 2a0b a b0 0.00021231 0.05700534 2 2b0a b a0 0.00021231 0.05700534 2 2ba0 a b0 -0.00019451 -0.05613178 2 2ab0 b a0 -0.00019451 -0.05613178 a 220b 0 ba 0.05484212 -0.00046697 b 220a 0 ab 0.05484212 -0.00046697 2 2b0b a a0 -0.00020668 -0.05454936 2 2a0a b b0 -0.00020668 -0.05454936 a 2bab 0 20 0.05415981 -0.00047119 b 2aba 0 20 0.05415981 -0.00047119 2 2ab0 a b0 0.00021863 0.05256210 2 2ba0 b a0 0.00021863 0.05256210 Energy: -246.64917256 -246.58677759 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -246.848549906758 Nuclear energy 206.52197735 Kinetic energy 246.97493867 One electron energy -742.88213423 Two electron energy 289.51160697 Virial ratio 1.99948825 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.95194449 Dipole moment /Debye 0.00000000 0.00000000 -2.41944308 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -246.649172557289 Nuclear energy 206.52197735 Kinetic energy 247.01573342 One electron energy -742.63042015 Two electron energy 289.45927024 Virial ratio 1.99851604 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.17065339 Dipole moment /Debye 0.00000000 0.00000000 0.43372925 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -246.586777585876 Nuclear energy 206.52197735 Kinetic energy 245.95493942 One electron energy -735.26355849 Two electron energy 282.15480355 Virial ratio 2.00256892 !MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 0.24568267 Dipole moment /Debye 0.00000000 0.00000000 0.62442217 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> -0.951944492125 au = -2.419443082296 Debye !MCSCF expec <1.2|DMZ|1.2> 0.170653393513 au = 0.433729251885 Debye !MCSCF expec <2.2|DMZ|2.2> 0.245682672035 au = 0.624422165590 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.253109332449 au = -0.643297617165 Debye !MCSCF trans <1.1|DMX|2.2> 0.365525002854 au = 0.929011036754 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.61446 6 1 s 0.99904 2.1 2.00000 -11.30769 4 1 s 1.00065 3.1 2.00000 -11.27741 2 1 s 0.99845 4.1 2.00000 -11.26394 1 1 s 0.99855 5.1 2.00000 -1.30089 2 2 s 0.25023 2 4 s -0.28200 4 2 s 0.53901 6 2 s 0.66340 8 3 s 0.37432 10 3 s -0.34188 6.1 2.00000 -1.11988 1 2 s 0.56900 2 2 s 0.60708 6 2 s -0.35875 7.1 2.00000 -0.88872 1 2 s -0.48411 2 1 pz 0.36057 4 2 s 0.42798 4 1 pz -0.26842 4 1 py 0.26862 6 2 s -0.29485 7 1 s -0.29204 10 1 s 0.27203 8.1 2.00000 -0.74671 1 1 pz -0.34614 2 1 pz -0.25189 2 1 py 0.32810 4 1 pz 0.34507 4 1 py 0.32778 7 1 s 0.36934 8 1 s 0.33772 8 3 s -0.32447 10 1 s 0.48024 9.1 2.00000 -0.68317 2 2 s 0.31683 2 4 s 0.27064 2 5 s 0.25686 2 1 py 0.43963 4 2 s -0.30615 4 1 py -0.28962 8 1 s 0.66009 10 1 s -0.46405 10.1 2.00000 -0.58785 1 4 s -0.27520 1 1 pz 0.57244 2 1 pz -0.41383 4 1 pz 0.39267 7 1 s -0.62809 7 3 s 0.33348 10 1 s 0.29942 11.1 1.66525 -0.41265 2 1 pz 0.26723 4 1 pz -0.28225 6 2 s 0.32864 6 1 pz 0.80498 1.2 1.95089 -0.57076 2 1 px 0.34321 4 1 px 0.49548 6 1 px 0.50118 2.2 1.88904 -0.41021 1 1 px -0.51159 2 1 px -0.47148 6 1 px 0.47560 3.2 0.43027 0.03198 1 1 px 0.59696 2 1 px -0.30774 4 1 px -0.50868 6 1 px 0.55989 4.2 0.04818 0.35481 1 1 px -0.59243 2 1 px 0.82123 4 1 px -0.70374 6 1 px 0.50620 1.3 2.00000 -11.30771 4 1 s 1.00050 2.3 2.00000 -11.27736 2 1 s 1.00024 3.3 2.00000 -1.06845 2 2 s 0.60254 4 2 s 0.68376 4.3 2.00000 -0.89155 1 1 py -0.28498 2 2 s -0.55696 4 2 s 0.45522 4 1 pz 0.32875 6 1 py 0.38709 8 1 s -0.33418 8 3 s 0.29215 10 1 s 0.28879 5.3 2.00000 -0.69554 1 1 py -0.40161 2 1 pz 0.53126 4 1 py 0.37842 4 1 pz -0.45285 6 1 py -0.42722 6.3 2.00000 -0.63168 2 4 s 0.29776 2 1 py 0.43445 2 1 pz -0.36077 4 4 s 0.27644 4 1 py 0.42513 4 1 pz 0.39643 8 1 s 0.50613 10 1 s 0.51836 10 3 s -0.26067 7.3 2.00000 -0.55041 1 1 py -0.44517 2 1 py 0.55559 4 1 py -0.43719 6 1 py 0.30355 8 1 s 0.51096 10 1 s -0.50610 10 3 s 0.29168 8.3 0.33333 0.02549 1 3 py -0.33110 1 4 py -1.98257 2 4 s 0.39848 2 5 s 2.91168 2 3 py -0.31998 2 4 py -2.56823 2 4 pz -1.16695 4 4 py 0.49460 4 4 pz -1.40934 6 4 py 0.56528 8 4 s 2.88517 10 4 s 1.38763 1.4 1.60114 -0.33500 2 1 px 0.60497 4 1 px 0.62014 2.4 0.08190 0.12965 2 1 px -0.80894 4 1 px 0.81474 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 2200 0 20 0.93024806 2 2200 0 02 -0.14237769 2 2020 0 20 -0.13557195 2 2bb0 0 aa 0.08807880 2 2aa0 0 bb 0.08807880 2 2ab0 0 20 -0.08745773 2 2ba0 0 20 0.08745773 2 2ab0 0 ab -0.07496487 2 2ba0 0 ba -0.07496487 2 baab 0 20 -0.05613250 2 abba 0 20 -0.05613250 2 a20a 0 bb 0.05563407 2 b20b 0 aa 0.05563407 2 0220 0 20 -0.05458107 Energy: -246.84854991 CI Coefficients of symmetry 2 ============================= 2 2200 a b0 -0.00318741 -0.66433067 2 2200 b a0 0.00318741 0.66433067 a 22b0 0 20 0.63715795 -0.00286911 b 22a0 0 20 -0.63715795 0.00286911 b 2a20 0 20 0.18906478 -0.00178560 a 2b20 0 20 -0.18906478 0.00178560 a 22b0 0 02 -0.08720749 0.00032920 b 22a0 0 02 0.08720749 -0.00032920 2 2020 a b0 0.00038450 0.08369891 2 2020 b a0 -0.00038450 -0.08369891 2 b2b0 a a0 -0.00027239 -0.07940186 2 a2a0 b b0 -0.00027239 -0.07940186 a 22a0 0 bb -0.07877844 0.00002283 b 22b0 0 aa -0.07877844 0.00002283 2 a2b0 a b0 0.00024327 0.06729504 2 b2a0 b a0 0.00024327 0.06729504 a 22b0 0 ab 0.06579428 -0.00046596 b 22a0 0 ba 0.06579428 -0.00046596 2 2ba0 a b0 -0.00021805 -0.06193850 2 2ab0 b a0 -0.00021805 -0.06193850 a 2abb 0 20 -0.06143244 0.00049080 b 2baa 0 20 -0.06143244 0.00049080 2 2a0b a b0 0.00022531 0.05976661 2 2b0a b a0 0.00022531 0.05976661 a 220b 0 ba 0.05637476 -0.00044867 b 220a 0 ab 0.05637476 -0.00044867 2 2b0b a a0 -0.00020647 -0.05396355 2 2a0a b b0 -0.00020647 -0.05396355 2 ba00 a 2b -0.00022184 -0.05238332 2 ab00 b 2a -0.00022184 -0.05238332 Energy: -246.64917256 -246.58677759 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.89 500 700 610 900 950 970 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 * 79.38 17.28 61.98 0.02 REAL TIME * 91.94 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: 7 Maximum number of spin couplings: 132 Reference space: 318 conf 480 CSFs N elec internal: 64027 conf 188412 CSFs N-1 el internal: 74705 conf 372744 CSFs N-2 el internal: 32024 conf 231664 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 366 ( 130 69 111 56 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 6.63 sec, npass= 1 Memory used: 7.93 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.84854991 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.84D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 372744 Number of internal configurations: 47720 Number of singly external configurations: 33086840 Number of doubly external configurations: 6131816 Total number of contracted configurations: 39266376 Total number of uncontracted configurations: 4180234960 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.40D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622827 Zeroth-order valence energy: -20.21154046 Zeroth-order total energy: -122.04579138 First-order energy: -124.80275853 Diagonal Coupling coefficients finished. Storage:27582290 words, CPU-Time: 1.67 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1689157 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 1.06785429 -0.02035629 -246.86890619 -0.02035629 -0.85997728 0.68D-01 0.17D+00 25.68 2 1 1 1.24014728 -0.92061074 -247.76916064 -0.90025445 0.00329140 0.32D-03 0.29D-03 108.80 3 1 1 1.23381251 -0.91996733 -247.76851724 0.00064340 -0.00077307 0.41D-05 0.14D-05 192.36 4 1 1 1.23410859 -0.92006531 -247.76861521 -0.00009797 0.00004401 0.63D-07 0.20D-07 276.75 5 1 1 1.23409438 -0.92006115 -247.76861106 0.00000416 -0.00000646 0.13D-08 0.28D-09 361.46 6 1 1 1.23409616 -0.92006168 -247.76861159 -0.00000053 0.00000056 0.32D-10 0.58D-11 446.73 7 1 1 1.23409602 -0.92006164 -247.76861155 0.00000004 -0.00000008 0.85D-12 0.13D-12 533.26 Energies without level shift correction: 7 1 1 1.23409602 -0.84983283 -247.69838274 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00447799 0.00209616 Space S -0.15783736 0.06435214 Space P -0.68751748 0.16764773 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 5.5% 4.2% P 0.1% 85.0% 0.3% Initialization: 2.1% Other: 0.7% Total CPU: 533.3 seconds ===================================== gnormi= 1.00209616 gnorms= 0.06435214 gnormp= 0.16764773 gnorm= 1.23409602 ecorri= -0.00447799 ecorrs= -0.15783736 ecorrp= -0.68751748 ecorr= -0.92006164 Reference coefficients greater than 0.0500000 ============================================= 2222222220022222020 0.9302479 22222222//0222220\\ 0.1525580 2222222220022222002 -0.1423783 2222222202022222020 -0.1355713 22222222/\022222020 -0.1236843 2222222/20/222220\\ 0.0963608 2222222/\/\22222020 0.0933549 2222222/2\022222020 -0.0621682 22222222/\0222220/\ -0.0618500 2222222/2/0222220\\ 0.0545934 2222222022022222020 -0.0545811 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 0.00209616 -0.00447799 0.91036555 Singles 0.06435214 -0.15783737 -0.34176157 Pairs 0.16764773 -0.68751748 -1.48866562 Total 1.23409602 -0.84983284 -0.92006164 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84854991 Nuclear energy 206.52197735 Kinetic energy 247.28153274 One electron energy -741.89079669 Two electron energy 287.60020779 Virial quotient -1.00196973 Correlation energy -0.92006164 !RSPT2 STATE 1.1 Energy -247.768611548005 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.87081354 Dipole moment /Debye 0.00000000 0.00000000 -2.21324227 !RSPT expec <1.1|H|1.1> -247.611547938538 Correlation energy -0.94161286 !RSPT3 STATE 1.1 Energy -247.790162768199 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.89 500 700 610 900 950 970 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 * 1947.26 1867.88 17.28 61.98 0.02 REAL TIME * 1976.41 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 252 conf 420 CSFs N elec internal: 62575 conf 186135 CSFs N-1 el internal: 67907 conf 364153 CSFs N-2 el internal: 26513 conf 225643 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 366 ( 130 69 111 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.64917256 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 364153 Number of internal configurations: 46648 Number of singly external configurations: 32361588 Number of doubly external configurations: 6131816 Total number of contracted configurations: 38540052 Total number of uncontracted configurations: 4072035002 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.66D-01 FXMAX= 0.32D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622827 Zeroth-order valence energy: -19.69749710 Zeroth-order total energy: -121.53174802 First-order energy: -125.11742454 Diagonal Coupling coefficients finished. Storage:26357007 words, CPU-Time: 1.61 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1637343 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 1.07936843 -0.02381053 -246.67298309 -0.02381053 -0.87363110 0.79D-01 0.18D+00 17.23 2 1 1 1.25637158 -0.94236108 -247.59153364 -0.91855055 0.00273028 0.73D-03 0.37D-03 99.78 3 1 1 1.25038583 -0.94254764 -247.59172019 -0.00018656 -0.00128471 0.25D-04 0.35D-05 183.30 4 1 1 1.25076731 -0.94269243 -247.59186499 -0.00014480 0.00008719 0.12D-05 0.14D-06 266.44 5 1 1 1.25077192 -0.94269493 -247.59186749 -0.00000250 -0.00002507 0.14D-06 0.59D-08 347.81 6 1 1 1.25077338 -0.94269545 -247.59186801 -0.00000052 0.00000304 0.11D-07 0.70D-09 433.02 7 1 1 1.25077527 -0.94269601 -247.59186857 -0.00000056 -0.00000108 0.17D-08 0.47D-10 520.07 Energies without level shift correction: 7 1 1 1.25077527 -0.86746343 -247.51663599 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00761464 0.00533549 Space S -0.17382221 0.07617640 Space P -0.68602659 0.16926338 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 5.5% 4.4% P 0.1% 86.3% 0.3% Initialization: 0.5% Other: 0.7% Total CPU: 520.1 seconds ===================================== gnormi= 1.00533549 gnorms= 0.07617640 gnormp= 0.16926338 gnorm= 1.25077527 ecorri= -0.00761464 ecorrs= -0.17382221 ecorrp= -0.68602659 ecorr= -0.94269601 Reference coefficients greater than 0.0500000 ============================================= 222222/22\022222020 0.9010774 222222/2\2022222020 -0.2673782 222222/22/0222220\\ -0.1364479 222222/22\022222002 -0.1233293 222222/2/\\22222020 -0.1064042 222222/\2/\22222020 -0.0751962 222222/220\222220/\ -0.0748440 222222//2\/222220\\ -0.0744803 222222/2/20222220\\ 0.0671148 222222/220/222220\\ -0.0656553 222222/220\22222020 0.0654688 222222/22\0222220/\ 0.0528104 222222/\20022222022 -0.0508713 222222/202\22222020 -0.0502418 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 0.00533549 -0.00761465 0.92614612 Singles 0.07617640 -0.17382234 -0.37779475 Pairs 0.16926338 -0.68602661 -1.49104738 Total 1.25077527 -0.86746360 -0.94269601 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.64917256 Nuclear energy 206.52197735 Kinetic energy 247.38181701 One electron energy -741.63700785 Two electron energy 287.52316193 Virial quotient -1.00084910 Correlation energy -0.94269601 !RSPT2 STATE 1.2 Energy -247.591868571327 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.08462724 Dipole moment /Debye 0.00000000 0.00000000 0.21508691 !RSPT expec <1.2|H|1.2> -247.410577803838 Correlation energy -0.95234701 !RSPT3 STATE 1.2 Energy -247.601519571376 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.89 500 700 610 900 950 970 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 * 3788.94 1841.68 1867.88 17.28 61.98 0.02 REAL TIME * 3828.93 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 252 conf 420 CSFs N elec internal: 62575 conf 186135 CSFs N-1 el internal: 67907 conf 364153 CSFs N-2 el internal: 26513 conf 225643 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 366 ( 130 69 111 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -246.58677759 1 -246.64917256 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 364153 Number of internal configurations: 46648 Number of singly external configurations: 32361588 Number of doubly external configurations: 6131816 Total number of contracted configurations: 38540052 Total number of uncontracted configurations: 4072035002 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.37D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622827 Zeroth-order valence energy: -24.55571525 Zeroth-order total energy: -126.38996617 First-order energy: -120.19681141 Diagonal Coupling coefficients finished. Storage:26357007 words, CPU-Time: 1.94 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1637343 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 1.07531435 -0.02259430 -246.60937189 -0.02259430 -0.81333378 0.75D-01 0.15D+00 35.16 2 1 2 1.23089286 -0.90217714 -247.48895472 -0.87958283 -0.00175573 0.30D-03 0.25D-03 139.40 3 1 2 1.23837130 -0.90577945 -247.49255704 -0.00360231 -0.00054103 0.30D-05 0.15D-05 246.90 4 1 2 1.23887792 -0.90594013 -247.49271772 -0.00016068 -0.00001209 0.96D-07 0.18D-07 351.34 5 1 2 1.23890320 -0.90594785 -247.49272544 -0.00000772 -0.00000419 0.29D-08 0.70D-09 442.62 6 1 2 1.23890671 -0.90594891 -247.49272649 -0.00000105 -0.00000015 0.24D-09 0.25D-10 556.53 7 1 2 1.23890709 -0.90594902 -247.49272661 -0.00000011 -0.00000006 0.11D-10 0.21D-11 660.28 8 1 2 1.23890717 -0.90594904 -247.49272663 -0.00000002 -0.00000000 0.11D-11 0.99D-13 764.34 Energies without level shift correction: 8 1 2 1.23890717 -0.83427689 -247.42105448 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00681789 0.00331133 Space S -0.17368034 0.07620879 Space P -0.65377866 0.15938704 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.7% S 4.7% 3.8% P 0.1% 86.3% 0.3% Initialization: 0.4% Other: 0.8% Total CPU: 764.3 seconds ===================================== gnormi= 1.00331133 gnorms= 0.07620879 gnormp= 0.15938704 gnorm= 1.23890717 ecorri= -0.00681789 ecorrs= -0.17368034 ecorrp= -0.65377866 ecorr= -0.90594904 Reference coefficients greater than 0.0500000 ============================================= 2222222220022222/\0 0.9395055 2222222/2/022222\\0 0.1375284 2222222202022222/\0 -0.1183681 22222222/\022222/\0 -0.1066723 22222222/0/22222\\0 0.0934674 2222222/\/\22222/\0 0.0919013 2222222/\0022222/2\ -0.0774161 22222222//022222\0\ 0.0736472 2222222022022222/\0 -0.0659116 22222222/0\22222/\0 -0.0655694 2222222200022222/2\ -0.0605698 2222222/2\022222/\0 -0.0551881 2222222200022222/\2 -0.0550083 22222222/\022222/0\ -0.0518965 2222222/20/22222\0\ 0.0503982 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00331133 -0.00681789 0.89114178 Singles 0.07620879 -0.17368033 -0.37720219 Pairs 0.15938704 -0.65377863 -1.41988864 Total 1.23890717 -0.83427686 -0.90594904 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.58677759 Nuclear energy 206.52197735 Kinetic energy 246.85808201 One electron energy -735.89921332 Two electron energy 281.88450934 Virial quotient -1.00257089 Correlation energy -0.90594904 !RSPT2 STATE 2.2 Energy -247.492726627484 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.26596602 Dipole moment /Debye 0.00000000 0.00000000 0.67597391 !RSPT expec <2.2|H|2.2> -247.338704909214 Correlation energy -0.93156816 !RSPT3 STATE 2.2 Energy -247.518345741589 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.89 500 700 610 900 950 970 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 * 5946.47 2157.53 1841.68 1867.88 17.28 61.98 0.02 REAL TIME * 6002.85 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: 7 Maximum number of spin couplings: 132 Reference space: 318 conf 480 CSFs N elec internal: 64027 conf 188412 CSFs N-1 el internal: 74705 conf 372744 CSFs N-2 el internal: 32024 conf 231664 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 366 ( 130 69 111 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 -246.84854991 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.84D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 372744 Number of internal configurations: 47720 Number of singly external configurations: 33086840 Number of doubly external configurations: 6131816 Total number of contracted configurations: 39266376 Total number of uncontracted configurations: 4180234960 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.40D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622827 Zeroth-order valence energy: -12.83407201 Zeroth-order total energy: -114.66832293 First-order energy: -132.18022698 Diagonal Coupling coefficients finished. Storage:27582290 words, CPU-Time: 2.23 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1689157 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 1.06271805 -0.01881541 -246.86736532 -0.01881541 -0.85392185 0.63D-01 0.17D+00 18.83 2 1 1 1.23472715 -0.91353389 -247.76208379 -0.89471847 0.00290230 0.22D-03 0.26D-03 109.07 3 1 1 1.22851134 -0.91281037 -247.76136028 0.00072352 -0.00069224 0.26D-05 0.10D-05 214.75 4 1 1 1.22878434 -0.91289929 -247.76144919 -0.00008892 0.00003460 0.24D-07 0.13D-07 312.35 5 1 1 1.22877271 -0.91289586 -247.76144577 0.00000342 -0.00000501 0.37D-09 0.12D-09 398.43 6 1 1 1.22877401 -0.91289625 -247.76144616 -0.00000039 0.00000036 0.57D-11 0.20D-11 512.88 7 1 1 1.22877393 -0.91289623 -247.76144613 0.00000002 -0.00000005 0.11D-12 0.28D-13 602.01 Energies without level shift correction: 7 1 1 1.22877393 -0.84426405 -247.69281395 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00435753 0.00196828 Space S -0.15365716 0.06003121 Space P -0.68624936 0.16677444 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 5.2% 4.0% P 0.1% 87.1% 0.3% Initialization: 0.5% Other: 0.8% Total CPU: 602.0 seconds ===================================== gnormi= 1.00196828 gnorms= 0.06003121 gnormp= 0.16677444 gnorm= 1.22877393 ecorri= -0.00435753 ecorrs= -0.15365716 ecorrp= -0.68624936 ecorr= -0.91289623 Reference coefficients greater than 0.0500000 ============================================= 2222222220022222020 0.9302479 22222222//0222220\\ 0.1525580 2222222220022222002 -0.1423783 2222222202022222020 -0.1355713 22222222/\022222020 -0.1236843 2222222/20/222220\\ 0.0963608 2222222/\/\22222020 0.0933549 2222222/2\022222020 -0.0621682 22222222/\0222220/\ -0.0618500 2222222/2/0222220\\ 0.0545934 2222222022022222020 -0.0545811 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 0.00196828 -0.00435753 0.90347270 Singles 0.06003121 -0.15365716 -0.33229661 Pairs 0.16677444 -0.68624936 -1.48407231 Total 1.22877393 -0.84426405 -0.91289623 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84854991 Nuclear energy 206.52197735 Kinetic energy 247.31692201 One electron energy -742.00174322 Two electron energy 287.71831974 Virial quotient -1.00179739 Correlation energy -0.91289623 !RSPT2 STATE 1.1 Energy -247.761446132882 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.88571872 Dipole moment /Debye 0.00000000 0.00000000 -2.25112497 !RSPT expec <1.1|H|1.1> -247.614654056597 Correlation energy -0.94136882 !RSPT3 STATE 1.1 Energy -247.789918723792 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.89 500 700 610 900 950 970 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 * 7998.00 2051.53 2157.53 1841.68 1867.88 17.28 61.98 0.02 REAL TIME * 8068.47 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 252 conf 420 CSFs N elec internal: 62575 conf 186135 CSFs N-1 el internal: 67907 conf 364153 CSFs N-2 el internal: 26513 conf 225643 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 366 ( 130 69 111 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.64917256 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 364153 Number of internal configurations: 46648 Number of singly external configurations: 32361588 Number of doubly external configurations: 6131816 Total number of contracted configurations: 38540052 Total number of uncontracted configurations: 4072035002 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.66D-01 FXMAX= 0.32D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622827 Zeroth-order valence energy: -12.54829600 Zeroth-order total energy: -114.38254692 First-order energy: -132.26662564 Diagonal Coupling coefficients finished. Storage:26357007 words, CPU-Time: 2.62 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1637343 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 1.06675869 -0.02002761 -246.66920016 -0.02002761 -0.85835122 0.67D-01 0.17D+00 21.78 2 1 1 1.24106236 -0.92301991 -247.57219247 -0.90299230 0.00195918 0.42D-03 0.31D-03 130.44 3 1 1 1.23484802 -0.92276936 -247.57194192 0.00025054 -0.00098268 0.72D-05 0.20D-05 222.21 4 1 1 1.23522793 -0.92289959 -247.57207215 -0.00013023 0.00004830 0.16D-06 0.38D-07 326.26 5 1 1 1.23521299 -0.92289539 -247.57206795 0.00000420 -0.00001196 0.47D-08 0.78D-09 426.52 6 1 1 1.23521587 -0.92289627 -247.57206883 -0.00000088 0.00000103 0.17D-09 0.24D-10 528.03 7 1 1 1.23521575 -0.92289623 -247.57206878 0.00000004 -0.00000023 0.70D-11 0.78D-12 625.42 Energies without level shift correction: 7 1 1 1.23521575 -0.85233150 -247.50150406 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00670730 0.00391222 Space S -0.16386254 0.06486597 Space P -0.68176166 0.16643756 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 4.8% 4.0% P 0.2% 87.1% 0.3% Initialization: 0.6% Other: 0.8% Total CPU: 625.4 seconds ===================================== gnormi= 1.00391222 gnorms= 0.06486597 gnormp= 0.16643756 gnorm= 1.23521575 ecorri= -0.00670730 ecorrs= -0.16386254 ecorrp= -0.68176166 ecorr= -0.92289623 Reference coefficients greater than 0.0500000 ============================================= 222222/22\022222020 0.9010774 222222/2\2022222020 -0.2673782 222222/22/0222220\\ -0.1364479 222222/22\022222002 -0.1233293 222222/2/\\22222020 -0.1064042 222222/\2/\22222020 -0.0751962 222222/220\222220/\ -0.0748440 222222//2\/222220\\ -0.0744803 222222/2/20222220\\ 0.0671148 222222/220/222220\\ -0.0656553 222222/220\22222020 0.0654688 222222/22\0222220/\ 0.0528104 222222/\20022222022 -0.0508713 222222/202\22222020 -0.0502418 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 0.00391222 -0.00670730 0.90837105 Singles 0.06486597 -0.16386256 -0.35485753 Pairs 0.16643756 -0.68176167 -1.47640974 Total 1.23521575 -0.85233153 -0.92289623 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.64917256 Nuclear energy 206.52197735 Kinetic energy 247.40667899 One electron energy -741.76046323 Two electron energy 287.66641709 Virial quotient -1.00066849 Correlation energy -0.92289623 !RSPT2 STATE 1.2 Energy -247.572068784979 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.09767848 Dipole moment /Debye 0.00000000 0.00000000 0.24825766 !RSPT expec <1.2|H|1.2> -247.418567852204 Correlation energy -0.95036924 !RSPT3 STATE 1.2 Energy -247.599541797141 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.89 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 10009.49 2011.49 2051.53 2157.53 1841.68 1867.88 17.28 61.98 0.02 REAL TIME * 10094.98 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 252 conf 420 CSFs N elec internal: 62575 conf 186135 CSFs N-1 el internal: 67907 conf 364153 CSFs N-2 el internal: 26513 conf 225643 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: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 366 ( 130 69 111 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -246.58677759 1 -246.64917256 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 364153 Number of internal configurations: 46648 Number of singly external configurations: 32361588 Number of doubly external configurations: 6131816 Total number of contracted configurations: 38540052 Total number of uncontracted configurations: 4072035002 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.37D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35622827 Zeroth-order valence energy: -17.39018069 Zeroth-order total energy: -119.22443161 First-order energy: -127.36234598 Diagonal Coupling coefficients finished. Storage:26357007 words, CPU-Time: 2.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1637343 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 1.06547211 -0.01964163 -246.60641922 -0.01964163 -0.80277153 0.65D-01 0.15D+00 33.28 2 1 2 1.21912792 -0.88807054 -247.47484812 -0.86842890 -0.00173999 0.22D-03 0.23D-03 142.66 3 1 2 1.22649005 -0.89150947 -247.47828705 -0.00343893 -0.00044828 0.14D-05 0.11D-05 234.67 4 1 2 1.22696095 -0.89165711 -247.47843469 -0.00014764 -0.00001155 0.22D-07 0.76D-08 327.67 5 1 2 1.22698292 -0.89166376 -247.47844135 -0.00000665 -0.00000273 0.29D-09 0.14D-09 411.45 6 1 2 1.22698539 -0.89166450 -247.47844209 -0.00000074 -0.00000009 0.66D-11 0.21D-11 499.11 7 1 2 1.22698559 -0.89166456 -247.47844215 -0.00000006 -0.00000002 0.13D-12 0.49D-13 586.79 Energies without level shift correction: 7 1 2 1.22698559 -0.82356888 -247.41034647 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00651434 0.00294472 Space S -0.16560170 0.06650723 Space P -0.65145284 0.15753364 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.6% S 4.9% 3.9% P 0.1% 85.0% 0.3% Initialization: 0.5% Other: 0.7% Total CPU: 586.8 seconds ===================================== gnormi= 1.00294472 gnorms= 0.06650723 gnormp= 0.15753364 gnorm= 1.22698559 ecorri= -0.00651434 ecorrs= -0.16560170 ecorrp= -0.65145284 ecorr= -0.89166456 Reference coefficients greater than 0.0500000 ============================================= 2222222220022222/\0 0.9395055 2222222/2/022222\\0 0.1375284 2222222202022222/\0 -0.1183681 22222222/\022222/\0 -0.1066723 22222222/0/22222\\0 0.0934674 2222222/\/\22222/\0 0.0919013 2222222/\0022222/2\ -0.0774161 22222222//022222\0\ 0.0736472 2222222022022222/\0 -0.0659116 22222222/0\22222/\0 -0.0655694 2222222200022222/2\ -0.0605698 2222222/2\022222/\0 -0.0551881 2222222200022222/\2 -0.0550083 22222222/\022222/0\ -0.0518965 2222222/20/22222\0\ 0.0503982 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00294472 -0.00651434 0.87755858 Singles 0.06650723 -0.16560170 -0.35858850 Pairs 0.15753364 -0.65145281 -1.41063464 Total 1.22698559 -0.82356885 -0.89166456 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.58677759 Nuclear energy 206.52197735 Kinetic energy 246.79905358 One electron energy -735.73145913 Two electron energy 281.73103963 Virial quotient -1.00275280 Correlation energy -0.89166456 !RSPT2 STATE 2.2 Energy -247.478442146208 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.26521054 Dipole moment /Debye 0.00000000 0.00000000 0.67405380 !RSPT expec <2.2|H|2.2> -247.343462194033 Correlation energy -0.92844113 !RSPT3 STATE 2.2 Energy -247.515218713751 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.89 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 11949.86 1940.37 2011.49 2051.53 2157.53 1841.68 1867.88 17.28 61.98 0.02 REAL TIME * 12047.97 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -247.515218713751 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -247.51521871 -247.59954180 -247.78991872 -247.51834574 -247.60151957 -247.79016277 -246.58677759 ********************************************************************************************************************************** Molpro calculation terminated