Working directory : /state/partition1/1196379/molpro.G4fxLUHidz/ Global scratch directory : /state/partition1/1196379/molpro.G4fxLUHidz/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196379/molpro.G4fxLUHidz/ id : irsamc Nodes nprocs compute-13-1.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 1A1,1A2(n,pi*),2A2(pi,3s) calculation adding 3 memory,2000,m file,2,pyrid_sa3cas8_avtz_a2.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,12,4,7,2 closed,10,0,7,0 wf,42,1,0 wf,42,4,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,0} {RS3,shift=0.3 wf,42,4,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0 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 1A1,1A2(n,pi*),2A2(pi,3s) calculatio 64 bit serial version DATE: 25-Jan-22 TIME: 15:52:55 ********************************************************************************************************************************** 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_a2.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) = -0.99509240 0.31421285 1.31676003 _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) = -246.84735269 -246.61591282 -246.60487963 _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) = 6.58410429 6.58410429 6.58410429 _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) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 0.01240559 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.18 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: 14.97 SEC, REAL TIME: 19.58 SEC SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 7.80 SEC, REAL TIME: 10.26 SEC FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3562.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 59.82 59.69 0.01 REAL TIME * 70.06 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 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 69 112 56 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 492 (1284 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=4 Number of states: 2 Number of CSFs: 408 (1184 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: 2740 ( 20 closed/active, 2074 closed/virtual, 0 active/active, 646 active/virtual ) Total number of variables: 6392 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 14 40 0 -246.68938171 -246.68938171 -0.00000000 0.00003132 0.00000001 0.00000002 0.34E-06 8.65 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.92E-08) Final energy: -246.68938171 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 6 1 s 0.99910 2.1 2.00000 0.00000 4 1 s 1.00070 3.1 2.00000 0.00000 1 1 s 0.96842 2 1 s 0.25276 4.1 2.00000 0.00000 1 1 s -0.25222 2 1 s 0.96816 5.1 2.00000 0.00000 2 4 s -0.27789 4 2 s 0.53613 6 2 s 0.67301 8 3 s 0.37122 10 3 s -0.33872 6.1 2.00000 0.00000 1 2 s 0.57434 2 2 s 0.60927 6 2 s -0.34833 7.1 2.00000 0.00000 1 2 s -0.48661 2 1 pz 0.36082 4 2 s 0.43197 4 1 pz -0.26923 4 1 py 0.26691 6 2 s -0.29388 7 1 s -0.29508 10 1 s 0.27314 8.1 2.00000 0.00000 1 1 pz -0.34568 2 1 py 0.31266 4 1 pz 0.34252 4 1 py 0.34005 7 1 s 0.37002 8 1 s 0.31712 8 3 s -0.31917 10 1 s 0.49352 9.1 2.00000 0.00000 2 2 s 0.31640 2 4 s 0.26888 2 5 s 0.25259 2 1 py 0.44872 4 2 s -0.29985 4 1 py -0.27759 8 1 s 0.67066 10 1 s -0.44940 10.1 2.00000 0.00000 1 4 s -0.27715 1 1 pz 0.57813 2 1 pz -0.40445 4 1 pz 0.38326 7 1 s -0.62753 7 3 s 0.33656 10 1 s 0.28938 11.1 1.00000 0.00000 2 1 pz 0.28043 4 1 pz -0.29871 6 2 s 0.33617 6 1 pz 0.80080 12.1 1.00000 0.00000 1 4 s 0.28147 1 5 s 0.83858 1 3 pz -0.33806 1 4 pz -0.29274 1 3 d0 0.30591 2 4 s 0.62647 2 5 s 0.58751 2 3 pz -0.25965 2 4 py 0.46151 4 4 s 0.44880 4 5 s 0.75957 4 3 pz 0.28420 4 3 py 0.28735 4 4 pz 0.25214 6 5 s 0.32290 7 3 s -1.14706 7 4 s -0.77180 8 4 s -1.04533 10 3 s -1.03475 10 4 s -0.59878 1.2 1.00000 0.00000 1 1 px 0.36500 2 1 px 0.46732 4 1 px 0.42007 6 1 px 0.33789 2.2 1.00000 0.00000 1 1 px -0.42299 2 1 px -0.34904 4 1 px 0.32146 6 1 px 0.59240 3.2 1.00000 0.00000 1 1 px 0.49255 4 1 px -0.68841 6 1 px 0.73356 4.2 1.00000 0.00000 1 1 px -0.70423 2 1 px 0.88873 4 1 px -0.53772 6 1 px 0.38474 1.3 2.00000 0.00000 4 1 s 1.00055 2.3 2.00000 0.00000 2 1 s 1.00030 3.3 2.00000 0.00000 2 2 s 0.59148 4 2 s 0.69012 4.3 2.00000 0.00000 1 1 py -0.28628 2 2 s -0.56390 4 2 s 0.43826 4 1 pz 0.33567 6 1 py 0.39658 8 1 s -0.33207 8 3 s 0.29091 10 1 s 0.27999 5.3 2.00000 0.00000 1 1 py -0.40621 2 1 pz 0.52079 4 1 py 0.38927 4 1 pz -0.43641 6 1 py -0.43241 6.3 2.00000 0.00000 2 4 s 0.28896 2 1 py 0.41323 2 1 pz -0.37408 4 4 s 0.27905 4 1 py 0.42517 4 1 pz 0.40833 8 1 s 0.49676 10 1 s 0.52730 10 3 s -0.26721 7.3 2.00000 0.00000 1 1 py -0.45519 2 1 py 0.56559 4 1 py -0.41735 6 1 py 0.29641 8 1 s 0.52329 10 1 s -0.49303 10 3 s 0.27874 1.4 1.00000 0.00000 2 1 px 0.59088 4 1 px 0.62770 2.4 1.00000 0.00000 2 1 px -0.69294 4 1 px 0.68937 CI Coefficients of symmetry 1 ============================= 20 2200 20 0.93295843 20 2200 02 -0.14396399 20 2020 20 -0.14210596 20 2bb0 aa 0.08978462 20 2aa0 bb 0.08978462 20 2ba0 20 0.07815603 20 2ab0 20 -0.07815603 20 2ba0 ba -0.07307044 20 2ab0 ab -0.07307044 20 a20a bb 0.05819286 20 b20b aa 0.05819286 20 abba 20 -0.05682360 20 baab 20 -0.05682360 Energy: -246.84735269 CI Coefficients of symmetry 4 ============================= 2a 2200 b0 -0.00664854 -0.66610654 2b 2200 a0 0.00664854 0.66610654 b0 2200 2a -0.64424661 0.00615312 a0 2200 2b 0.64424661 -0.00615312 a0 2220 b0 0.11754621 -0.00183995 b0 2220 a0 -0.11754621 0.00183995 a0 2ba0 2b -0.10947045 0.00109001 b0 2ab0 2a -0.10947045 0.00109001 2a 2020 b0 0.00087585 0.09218878 2b 2020 a0 -0.00087585 -0.09218878 a0 2ab0 2b 0.08012645 -0.00075444 b0 2ba0 2a 0.08012645 -0.00075444 2a b2b0 a0 -0.00044239 -0.07591896 2b a2a0 b0 -0.00044239 -0.07591896 a0 2220 0b -0.07271518 0.00078807 b0 2220 0a 0.07271518 -0.00078807 b0 2200 a2 0.07016774 -0.00086851 a0 2200 b2 -0.07016774 0.00086851 b0 a2b0 2a -0.06913368 0.00079302 a0 b2a0 2b -0.06913368 0.00079302 2a ba00 2b -0.00069128 -0.06627419 2b ab00 2a -0.00069128 -0.06627419 2a a2b0 b0 0.00062031 0.06300174 2b b2a0 a0 0.00062031 0.06300174 b0 2020 2a 0.05943287 -0.00054052 a0 2020 2b -0.05943287 0.00054052 b0 22ba a0 0.05935014 -0.00079030 a0 22ab b0 0.05935014 -0.00079030 a0 2b0b 2a 0.05742540 -0.00068157 b0 2a0a 2b 0.05742540 -0.00068157 b0 a2a0 2b 0.05735676 -0.00063704 a0 b2b0 2a 0.05735676 -0.00063704 2a 2ab0 b0 0.00047888 0.05589299 2b 2ba0 a0 0.00047888 0.05589299 2a 2b0b a0 -0.00047991 -0.05130244 2b 2a0a b0 -0.00047991 -0.05130244 b0 2a0b 2a -0.05032517 0.00049884 a0 2b0a 2b -0.05032517 0.00049884 Energy: -246.61591281 -246.60487963 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -246.847352693238 Nuclear energy 206.52197735 Kinetic energy 246.98679561 One electron energy -742.83353105 Two electron energy 289.46420100 Virial ratio 1.99943542 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.99509252 Dipole moment /Debye 0.00000000 0.00000000 -2.52910724 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -246.615912808279 Nuclear energy 206.52197735 Kinetic energy 246.84247256 One electron energy -742.24750870 Two electron energy 289.10961854 Virial ratio 1.99908217 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.31421243 Dipole moment /Debye 0.00000000 0.00000000 0.79859603 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -246.604879630669 Nuclear energy 206.52197735 Kinetic energy 246.02110600 One electron energy -736.09449652 Two electron energy 282.96763953 Virial ratio 2.00237286 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 1.31676160 Dipole moment /Debye 0.00000000 0.00000000 3.34665495 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> -0.995092516093 au = -2.529107237051 Debye !MCSCF expec <1.4|DMZ|1.4> 0.314212430832 au = 0.798596029953 Debye !MCSCF expec <2.4|DMZ|2.4> 1.316761599446 au = 3.346654945920 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.63249 6 1 s 0.99910 2.1 2.00000 -11.30118 4 1 s 1.00070 3.1 2.00000 -11.26877 1 1 s 0.96842 2 1 s 0.25276 4.1 2.00000 -11.26515 1 1 s -0.25222 2 1 s 0.96816 5.1 2.00000 -1.30202 2 4 s -0.27789 4 2 s 0.53613 6 2 s 0.67301 8 3 s 0.37122 10 3 s -0.33872 6.1 2.00000 -1.11538 1 2 s 0.57434 2 2 s 0.60927 6 2 s -0.34833 7.1 2.00000 -0.88409 1 2 s -0.48661 2 1 pz 0.36082 4 2 s 0.43197 4 1 pz -0.26923 4 1 py 0.26691 6 2 s -0.29388 7 1 s -0.29508 10 1 s 0.27314 8.1 2.00000 -0.74334 1 1 pz -0.34568 2 1 py 0.31266 4 1 pz 0.34252 4 1 py 0.34005 7 1 s 0.37002 8 1 s 0.31712 8 3 s -0.31917 10 1 s 0.49352 9.1 2.00000 -0.67631 2 2 s 0.31640 2 4 s 0.26888 2 5 s 0.25259 2 1 py 0.44872 4 2 s -0.29985 4 1 py -0.27759 8 1 s 0.67066 10 1 s -0.44940 10.1 2.00000 -0.58635 1 4 s -0.27715 1 1 pz 0.57813 2 1 pz -0.40445 4 1 pz 0.38326 7 1 s -0.62753 7 3 s 0.33656 10 1 s 0.28938 11.1 1.66481 -0.41598 2 1 pz 0.28044 4 1 pz -0.29872 6 2 s 0.33616 6 1 pz 0.80080 12.1 0.33338 0.02060 1 4 s 0.28147 1 5 s 0.83860 1 3 pz -0.33807 1 4 pz -0.29273 1 3 d0 0.30589 2 4 s 0.62644 2 5 s 0.58749 2 3 pz -0.25965 2 4 py 0.46151 4 4 s 0.44879 4 5 s 0.75956 4 3 pz 0.28419 4 3 py 0.28733 4 4 pz 0.25213 6 5 s 0.32293 7 3 s -1.14703 7 4 s -0.77180 8 4 s -1.04533 10 3 s -1.03472 10 4 s -0.59878 1.2 1.94309 -0.56715 2 1 px 0.33224 4 1 px 0.49782 6 1 px 0.51136 2.2 1.90578 -0.40810 1 1 px -0.51156 2 1 px -0.48266 6 1 px 0.46040 3.2 0.12857 0.10274 1 1 px 0.62701 2 1 px -0.37817 4 1 px -0.57065 6 1 px 0.63659 4.2 0.04861 0.35768 1 1 px -0.59221 2 1 px 0.82908 4 1 px -0.66479 6 1 px 0.52205 1.3 2.00000 -11.30120 4 1 s 1.00055 2.3 2.00000 -11.26539 2 1 s 1.00030 3.3 2.00000 -1.06374 2 2 s 0.59148 4 2 s 0.69012 4.3 2.00000 -0.88863 1 1 py -0.28628 2 2 s -0.56390 4 2 s 0.43826 4 1 pz 0.33567 6 1 py 0.39658 8 1 s -0.33207 8 3 s 0.29091 10 1 s 0.27999 5.3 2.00000 -0.69252 1 1 py -0.40621 2 1 pz 0.52079 4 1 py 0.38927 4 1 pz -0.43641 6 1 py -0.43241 6.3 2.00000 -0.62530 2 4 s 0.28896 2 1 py 0.41323 2 1 pz -0.37408 4 4 s 0.27905 4 1 py 0.42517 4 1 pz 0.40833 8 1 s 0.49676 10 1 s 0.52730 10 3 s -0.26721 7.3 2.00000 -0.54569 1 1 py -0.45519 2 1 py 0.56559 4 1 py -0.41735 6 1 py 0.29641 8 1 s 0.52329 10 1 s -0.49303 10 3 s 0.27874 1.4 1.60334 -0.32791 2 1 px 0.59713 4 1 px 0.62144 2.4 0.37242 0.06189 2 1 px -0.68757 4 1 px 0.69502 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 ============================= 20 2200 20 0.93198497 20 2200 02 -0.14426867 20 2020 20 -0.12995406 20 2bb0 aa 0.08734270 20 2aa0 bb 0.08734270 20 2ba0 20 0.07466476 20 2ab0 20 -0.07466476 20 2ba0 ba -0.07331413 20 2ab0 ab -0.07331413 20 0220 20 -0.05712885 20 abba 20 -0.05536986 20 baab 20 -0.05536986 20 a20a bb 0.05419864 20 b20b aa 0.05419864 20 b2a0 20 0.05189201 20 a2b0 20 -0.05189201 Energy: -246.84735269 CI Coefficients of symmetry 4 ============================= 2a 2200 b0 -0.00663922 -0.66524482 2b 2200 a0 0.00663922 0.66524482 b0 2200 2a -0.64532684 0.00616295 a0 2200 2b 0.64532684 -0.00616295 b0 2220 a0 -0.09667856 0.00156526 a0 2220 b0 0.09667856 -0.00156526 b0 a2b0 2a -0.09523916 0.00104623 a0 b2a0 2b -0.09523916 0.00104623 2a 2020 b0 0.00083430 0.08463647 2b 2020 a0 -0.00083430 -0.08463647 b0 22ba a0 0.08423377 -0.00112529 a0 22ab b0 0.08423377 -0.00112529 2a b2b0 a0 -0.00040165 -0.07826683 2b a2a0 b0 -0.00040165 -0.07826683 2a a2b0 b0 0.00074125 0.07762013 2b b2a0 a0 0.00074125 0.07762013 b0 2200 a2 0.07573992 -0.00092304 a0 2200 b2 -0.07573992 0.00092304 b0 2020 2a 0.07219496 -0.00069370 a0 2020 2b -0.07219496 0.00069370 a0 2ab0 2b 0.06650953 -0.00063689 b0 2ba0 2a 0.06650953 -0.00063689 b0 2a0b 2a -0.06616757 0.00064838 a0 2b0a 2b -0.06616757 0.00064838 a0 2220 0b -0.06397730 0.00067818 b0 2220 0a 0.06397730 -0.00067818 b0 a2a0 2b 0.06378908 -0.00071098 a0 b2b0 2a 0.06378908 -0.00071098 a0 2ba0 2b -0.06363715 0.00060391 b0 2ab0 2a -0.06363715 0.00060391 a0 2b0b 2a 0.06315526 -0.00074805 b0 2a0a 2b 0.06315526 -0.00074805 2a 2a0b b0 0.00049906 0.05662599 2b 2b0a a0 0.00049906 0.05662599 2a 2b0b a0 -0.00047568 -0.05518415 2b 2a0a b0 -0.00047568 -0.05518415 2a ba00 2b -0.00068949 -0.05291777 2b ab00 2a -0.00068949 -0.05291777 Energy: -246.61591281 -246.60487963 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 75.38 15.56 59.69 0.01 REAL TIME * 86.83 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: 331 conf 492 CSFs N elec internal: 64027 conf 188412 CSFs N-1 el internal: 66521 conf 319020 CSFs N-2 el internal: 31518 conf 225460 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 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 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 69 112 56 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 5.83 sec, npass= 1 Memory used: 7.93 MW Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.84735269 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.76D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 319020 Number of internal configurations: 47788 Number of singly external configurations: 26536048 Number of doubly external configurations: 6133474 Total number of contracted configurations: 32717310 Total number of uncontracted configurations: 4058965964 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35640644 Zeroth-order valence energy: -20.24576549 Zeroth-order total energy: -122.08019457 First-order energy: -124.76715812 Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.48 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1644963 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 1.06839008 -0.02051702 -246.86786972 -0.02051702 -0.86068044 0.68D-01 0.17D+00 22.19 2 1 1 1.24039133 -0.92127258 -247.76862527 -0.90075555 0.00348027 0.35D-03 0.30D-03 70.75 3 1 1 1.23424886 -0.92078672 -247.76813941 0.00048586 -0.00084874 0.58D-05 0.18D-05 119.25 4 1 1 1.23454797 -0.92088875 -247.76824144 -0.00010203 0.00005605 0.11D-06 0.36D-07 167.74 5 1 1 1.23453330 -0.92088455 -247.76823724 0.00000420 -0.00000903 0.29D-08 0.66D-09 216.25 6 1 1 1.23453525 -0.92088514 -247.76823783 -0.00000059 0.00000095 0.85D-10 0.19D-10 264.71 7 1 1 1.23453509 -0.92088509 -247.76823778 0.00000005 -0.00000015 0.27D-11 0.54D-12 313.20 Energies without level shift correction: 7 1 1 1.23453509 -0.85052456 -247.69787725 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00461687 0.00214336 Space S -0.15875754 0.06473706 Space P -0.68715015 0.16765467 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 7.7% 5.8% P 0.1% 78.6% 0.4% Initialization: 3.3% Other: 1.0% Total CPU: 313.2 seconds ===================================== gnormi= 1.00214336 gnorms= 0.06473706 gnormp= 0.16765467 gnorm= 1.23453509 ecorri= -0.00461687 ecorrs= -0.15875754 ecorrp= -0.68715015 ecorr= -0.92088509 Reference coefficients greater than 0.0500000 ============================================= 2222222022002222220 0.9319850 222222202//022222\\ 0.1512820 2222222022002222202 -0.1442686 2222222020202222220 -0.1299543 222222202/\02222220 -0.1055919 22222220/20/22222\\ 0.0938747 22222220/\/\2222220 0.0931109 22222220/2\02222220 -0.0733863 222222202/\022222/\ -0.0592852 2222222002202222220 -0.0571292 22222220/2/022222\\ 0.0570323 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 0.00214336 -0.00461687 0.91088750 Singles 0.06473706 -0.15875756 -0.34378187 Pairs 0.16765467 -0.68715016 -1.48799073 Total 1.23453509 -0.85052458 -0.92088509 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84735269 Nuclear energy 206.52197735 Kinetic energy 247.28066509 One electron energy -741.85943760 Two electron energy 287.56922247 Virial quotient -1.00197174 Correlation energy -0.92088509 !RSPT2 STATE 1.1 Energy -247.768237781288 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.88286342 Dipole moment /Debye 0.00000000 0.00000000 -2.24386800 !RSPT expec <1.1|H|1.1> -247.610981576168 Correlation energy -0.94272669 !RSPT3 STATE 1.1 Energy -247.790079386147 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 * 1511.46 1436.07 15.56 59.69 0.01 REAL TIME * 1532.99 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 232 conf 408 CSFs N elec internal: 61255 conf 183990 CSFs N-1 el internal: 57523 conf 304434 CSFs N-2 el internal: 23446 conf 212584 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 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 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: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.61591281 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.99D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 304434 Number of internal configurations: 46088 Number of singly external configurations: 25293748 Number of doubly external configurations: 6133474 Total number of contracted configurations: 31473310 Total number of uncontracted configurations: 3826271676 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.57D-01 FXMAX= 0.56D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35640644 Zeroth-order valence energy: -19.83742278 Zeroth-order total energy: -121.67185187 First-order energy: -124.94406094 Diagonal Coupling coefficients finished. Storage:24861856 words, CPU-Time: 1.35 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1569917 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 1.09344267 -0.02803280 -246.64394561 -0.02803280 -0.89417228 0.93D-01 0.18D+00 19.03 2 1 1 1.26940626 -0.96621458 -247.58212738 -0.93818177 0.00504953 0.12D-02 0.42D-03 65.13 3 1 1 1.26405096 -0.96731087 -247.58322368 -0.00109629 -0.00181636 0.50D-04 0.63D-05 111.02 4 1 1 1.26446244 -0.96748822 -247.58340103 -0.00017735 0.00016209 0.30D-05 0.30D-06 157.00 5 1 1 1.26448397 -0.96749704 -247.58340985 -0.00000882 -0.00004446 0.43D-06 0.17D-07 202.86 6 1 1 1.26448245 -0.96749680 -247.58340961 0.00000024 0.00000701 0.39D-07 0.25D-08 248.72 7 1 1 1.26448664 -0.96749805 -247.58341085 -0.00000125 -0.00000227 0.78D-08 0.22D-09 294.52 8 1 1 1.26448582 -0.96749783 -247.58341064 0.00000021 0.00000048 0.80D-09 0.45D-10 340.33 9 1 1 1.26448640 -0.96749800 -247.58341081 -0.00000017 -0.00000019 0.16D-09 0.43D-11 386.31 Energies without level shift correction: 9 1 1 1.26448640 -0.88815208 -247.50406489 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00952720 0.00729285 Space S -0.19507269 0.08774859 Space P -0.68355218 0.16944496 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.8% S 7.6% 5.9% P 0.1% 80.6% 0.5% Initialization: 0.5% Other: 1.0% Total CPU: 386.3 seconds ===================================== gnormi= 1.00729285 gnorms= 0.08774859 gnormp= 0.16944496 gnorm= 1.26448640 ecorri= -0.00952720 ecorrs= -0.19507269 ecorrp= -0.68355218 ecorr= -0.96749800 Reference coefficients greater than 0.0500000 ============================================= 222222/02200222222\ 0.9126299 222222/0\2/0222222\ -0.1590282 222222/022/\22222\0 0.1458969 222222/0222022222\0 0.1367238 222222/02\0/222222\ -0.1293228 222222/02/\0222222\ 0.1151977 222222/0220022222\2 -0.1071128 222222/02020222222\ -0.1020990 222222/02220222220\ -0.0904778 222222/02\/022222\2 -0.0648947 222222/02\/0222222\ -0.0607649 222222/0/\/\222222\ 0.0602454 222222/0/2\0222222\ 0.0544730 222222/02202222220\ -0.0525051 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00729285 -0.00952721 0.94674135 Singles 0.08774859 -0.19507274 -0.42500033 Pairs 0.16944496 -0.68355218 -1.48923903 Total 1.26448640 -0.88815213 -0.96749800 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.61591281 Nuclear energy 206.52197735 Kinetic energy 247.29878757 One electron energy -741.36955057 Two electron energy 287.26416241 Virial quotient -1.00115093 Correlation energy -0.96749800 !RSPT2 STATE 1.4 Energy -247.583410807974 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.20764044 Dipole moment /Debye 0.00000000 0.00000000 0.52773478 !RSPT expec <1.4|H|1.4> -247.381951410954 Correlation energy -0.96864544 !RSPT3 STATE 1.4 Energy -247.584558245240 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 * 2954.11 1442.65 1436.07 15.56 59.69 0.01 REAL TIME * 2985.81 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 232 conf 408 CSFs N elec internal: 61255 conf 183990 CSFs N-1 el internal: 57523 conf 304434 CSFs N-2 el internal: 23446 conf 212584 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 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 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: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -246.60487963 1 -246.61591281 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.43D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 304434 Number of internal configurations: 46088 Number of singly external configurations: 25293748 Number of doubly external configurations: 6133474 Total number of contracted configurations: 31473310 Total number of uncontracted configurations: 3826271676 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D-01 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35640644 Zeroth-order valence energy: -24.00815631 Zeroth-order total energy: -125.84258539 First-order energy: -120.76229424 Diagonal Coupling coefficients finished. Storage:24861856 words, CPU-Time: 1.35 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1569917 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 1.07649926 -0.02294978 -246.62782941 -0.02294978 -0.82001763 0.76D-01 0.16D+00 25.47 2 1 2 1.23448026 -0.90744735 -247.51232698 -0.88449757 -0.00100330 0.35D-03 0.26D-03 71.35 3 1 2 1.24131441 -0.91089928 -247.51577891 -0.00345193 -0.00059535 0.41D-05 0.17D-05 117.33 4 1 2 1.24181841 -0.91106093 -247.51594056 -0.00016165 -0.00000104 0.19D-06 0.29D-07 163.21 5 1 2 1.24184414 -0.91106886 -247.51594849 -0.00000793 -0.00000494 0.67D-08 0.15D-08 209.10 6 1 2 1.24184892 -0.91107030 -247.51594993 -0.00000144 -0.00000003 0.65D-09 0.61D-10 254.91 7 1 2 1.24184955 -0.91107049 -247.51595012 -0.00000019 -0.00000007 0.28D-10 0.54D-11 300.69 8 1 2 1.24184971 -0.91107054 -247.51595017 -0.00000005 -0.00000000 0.30D-11 0.26D-12 346.48 Energies without level shift correction: 8 1 2 1.24184971 -0.83851563 -247.44339526 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00672714 0.00320637 Space S -0.17440232 0.07685974 Space P -0.65738616 0.16178360 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.1% S 7.5% 5.8% P 0.1% 78.5% 0.4% Initialization: 0.6% Other: 1.0% Total CPU: 346.5 seconds ===================================== gnormi= 1.00320637 gnorms= 0.07685974 gnormp= 0.16178360 gnorm= 1.24184971 ecorri= -0.00672714 ecorrs= -0.17440232 ecorrp= -0.65738616 ecorr= -0.91107054 Reference coefficients greater than 0.0500000 ============================================= 2222222/220022222\0 0.9407983 2222222//2\022222\0 -0.1344420 2222222/202022222\0 -0.1196943 2222222/2/0\22222\0 -0.0980791 2222222/\/00222222\ 0.0807925 2222222/\2/022222\0 -0.0789136 2222222/2/\0222220\ -0.0787387 2222222/022022222\0 -0.0661319 2222222/2000222222\ -0.0650597 2222222/2\/022222\0 0.0643467 2222222//\/\22222\0 0.0615042 2222222/200022222\2 -0.0588207 2222222/2\0/22222\0 -0.0537426 2222222/\//\22222\0 -0.0522726 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00320637 -0.00672714 0.89645205 Singles 0.07685974 -0.17440231 -0.37898593 Pairs 0.16178360 -0.65738614 -1.42853666 Total 1.24184971 -0.83851559 -0.91107054 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.60487963 Nuclear energy 206.52197735 Kinetic energy 246.87478090 One electron energy -736.60688821 Two electron energy 282.56896069 Virial quotient -1.00259714 Correlation energy -0.91107054 !RSPT2 STATE 2.4 Energy -247.515950168295 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 1.33545639 Dipole moment /Debye 0.00000000 0.00000000 3.39416926 !RSPT expec <2.4|H|2.4> -247.357896123664 Correlation energy -0.93513333 !RSPT3 STATE 2.4 Energy -247.540012958772 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 * 4353.85 1399.74 1442.65 1436.07 15.56 59.69 0.01 REAL TIME * 4394.84 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 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 331 conf 492 CSFs N elec internal: 64027 conf 188412 CSFs N-1 el internal: 66521 conf 319020 CSFs N-2 el internal: 31518 conf 225460 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 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 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.84735269 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.76D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 319020 Number of internal configurations: 47788 Number of singly external configurations: 26536048 Number of doubly external configurations: 6133474 Total number of contracted configurations: 32717310 Total number of uncontracted configurations: 4058965964 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35640644 Zeroth-order valence energy: -12.86616973 Zeroth-order total energy: -114.70059881 First-order energy: -132.14675388 Diagonal Coupling coefficients finished. Storage:26702127 words, CPU-Time: 1.48 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1644963 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 1.06319196 -0.01895759 -246.86631028 -0.01895759 -0.85460335 0.63D-01 0.17D+00 14.11 2 1 1 1.23499136 -0.91423460 -247.76158730 -0.89527701 0.00305016 0.24D-03 0.27D-03 62.65 3 1 1 1.22895163 -0.91364987 -247.76100257 0.00058473 -0.00075419 0.35D-05 0.13D-05 111.19 4 1 1 1.22922999 -0.91374266 -247.76109535 -0.00009279 0.00004332 0.43D-07 0.23D-07 159.74 5 1 1 1.22921768 -0.91373909 -247.76109178 0.00000357 -0.00000683 0.93D-09 0.30D-09 208.12 6 1 1 1.22921914 -0.91373952 -247.76109222 -0.00000044 0.00000061 0.19D-10 0.72D-11 256.53 7 1 1 1.22921904 -0.91373950 -247.76109219 0.00000003 -0.00000009 0.48D-12 0.14D-12 304.92 Energies without level shift correction: 7 1 1 1.22921904 -0.84497378 -247.69232648 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00449727 0.00201898 Space S -0.15458215 0.06041302 Space P -0.68589436 0.16678704 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 7.9% 6.0% P 0.1% 80.7% 0.4% Initialization: 0.8% Other: 1.0% Total CPU: 304.9 seconds ===================================== gnormi= 1.00201898 gnorms= 0.06041302 gnormp= 0.16678704 gnorm= 1.22921904 ecorri= -0.00449727 ecorrs= -0.15458215 ecorrp= -0.68589436 ecorr= -0.91373950 Reference coefficients greater than 0.0500000 ============================================= 2222222022002222220 0.9319850 222222202//022222\\ 0.1512820 2222222022002222202 -0.1442686 2222222020202222220 -0.1299543 222222202/\02222220 -0.1055919 22222220/20/22222\\ 0.0938747 22222220/\/\2222220 0.0931109 22222220/2\02222220 -0.0733863 222222202/\022222/\ -0.0592852 2222222002202222220 -0.0571292 22222220/2/022222\\ 0.0570323 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 0.00201898 -0.00449727 0.90401296 Singles 0.06041302 -0.15458216 -0.33432473 Pairs 0.16678704 -0.68589436 -1.48342772 Total 1.22921904 -0.84497379 -0.91373950 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84735269 Nuclear energy 206.52197735 Kinetic energy 247.31624708 One electron energy -741.96625903 Two electron energy 287.68318949 Virial quotient -1.00179869 Correlation energy -0.91373950 !RSPT2 STATE 1.1 Energy -247.761092188381 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90152270 Dipole moment /Debye 0.00000000 0.00000000 -2.29129206 !RSPT expec <1.1|H|1.1> -247.614033536793 Correlation energy -0.94241871 !RSPT3 STATE 1.1 Energy -247.789771402779 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 * 5781.64 1427.78 1399.74 1442.65 1436.07 15.56 59.69 0.01 REAL TIME * 5831.31 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 232 conf 408 CSFs N elec internal: 61255 conf 183990 CSFs N-1 el internal: 57523 conf 304434 CSFs N-2 el internal: 23446 conf 212584 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 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 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: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.61591281 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.99D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 304434 Number of internal configurations: 46088 Number of singly external configurations: 25293748 Number of doubly external configurations: 6133474 Total number of contracted configurations: 31473310 Total number of uncontracted configurations: 3826271676 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.57D-01 FXMAX= 0.56D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35640644 Zeroth-order valence energy: -12.69725049 Zeroth-order total energy: -114.53167957 First-order energy: -132.08423323 Diagonal Coupling coefficients finished. Storage:24861856 words, CPU-Time: 1.35 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1569917 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 1.07736316 -0.02320895 -246.63912176 -0.02320895 -0.87626358 0.77D-01 0.17D+00 19.00 2 1 1 1.25136488 -0.94409367 -247.56000648 -0.92088472 0.00366346 0.68D-03 0.33D-03 64.97 3 1 1 1.24556865 -0.94449336 -247.56040617 -0.00039969 -0.00134050 0.13D-04 0.31D-05 110.89 4 1 1 1.24602275 -0.94465733 -247.56057013 -0.00016397 0.00008304 0.36D-06 0.61D-07 156.96 5 1 1 1.24600696 -0.94465320 -247.56056600 0.00000413 -0.00002028 0.12D-07 0.18D-08 202.86 6 1 1 1.24601159 -0.94465462 -247.56056743 -0.00000142 0.00000205 0.53D-09 0.54D-10 248.63 7 1 1 1.24601144 -0.94465455 -247.56056736 0.00000006 -0.00000047 0.25D-10 0.24D-11 294.43 Energies without level shift correction: 7 1 1 1.24601144 -0.87085112 -247.48676393 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00837780 0.00534727 Space S -0.18313547 0.07411278 Space P -0.67933785 0.16655138 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.0% S 7.6% 5.8% P 0.1% 79.3% 0.4% Initialization: 0.7% Other: 1.1% Total CPU: 294.4 seconds ===================================== gnormi= 1.00534727 gnorms= 0.07411278 gnormp= 0.16655138 gnorm= 1.24601144 ecorri= -0.00837780 ecorrs= -0.18313547 ecorrp= -0.67933785 ecorr= -0.94465455 Reference coefficients greater than 0.0500000 ============================================= 222222/02200222222\ 0.9126299 222222/0\2/0222222\ -0.1590282 222222/022/\22222\0 0.1458969 222222/0222022222\0 0.1367238 222222/02\0/222222\ -0.1293228 222222/02/\0222222\ 0.1151977 222222/0220022222\2 -0.1071128 222222/02020222222\ -0.1020990 222222/02220222220\ -0.0904778 222222/02\/022222\2 -0.0648947 222222/02\/0222222\ -0.0607649 222222/0/\/\222222\ 0.0602454 222222/0/2\0222222\ 0.0544730 222222/02202222220\ -0.0525051 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00534727 -0.00837780 0.92647901 Singles 0.07411278 -0.18313553 -0.39731197 Pairs 0.16655138 -0.67933786 -1.47382160 Total 1.24601144 -0.87085119 -0.94465455 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.61591281 Nuclear energy 206.52197735 Kinetic energy 247.30985915 One electron energy -741.47547892 Two electron energy 287.39293421 Virial quotient -1.00101374 Correlation energy -0.94465455 !RSPT2 STATE 1.4 Energy -247.560567362324 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.22368448 Dipole moment /Debye 0.00000000 0.00000000 0.56851200 !RSPT expec <1.4|H|1.4> -247.391892090469 Correlation energy -0.96687919 !RSPT3 STATE 1.4 Energy -247.582791997448 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 * 7126.42 1344.78 1427.78 1399.74 1442.65 1436.07 15.56 59.69 0.01 REAL TIME * 7184.48 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 232 conf 408 CSFs N elec internal: 61255 conf 183990 CSFs N-1 el internal: 57523 conf 304434 CSFs N-2 el internal: 23446 conf 212584 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 ( 2 4 0 2 ) Number of external orbitals: 366 ( 129 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: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -246.60487963 1 -246.61591281 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.43D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 304434 Number of internal configurations: 46088 Number of singly external configurations: 25293748 Number of doubly external configurations: 6133474 Total number of contracted configurations: 31473310 Total number of uncontracted configurations: 3826271676 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.31D-01 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35640644 Zeroth-order valence energy: -16.84235792 Zeroth-order total energy: -118.67678700 First-order energy: -127.92809263 Diagonal Coupling coefficients finished. Storage:24861856 words, CPU-Time: 1.35 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1569917 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 1.06636250 -0.01990875 -246.62478838 -0.01990875 -0.80886879 0.66D-01 0.15D+00 25.38 2 1 2 1.22215466 -0.89264883 -247.49752846 -0.87274008 -0.00103715 0.23D-03 0.23D-03 71.28 3 1 2 1.22881505 -0.89590119 -247.50078082 -0.00325236 -0.00049611 0.18D-05 0.11D-05 117.34 4 1 2 1.22926806 -0.89604418 -247.50092381 -0.00014299 -0.00000277 0.29D-07 0.10D-07 163.33 5 1 2 1.22928735 -0.89605004 -247.50092967 -0.00000586 -0.00000329 0.43D-09 0.18D-09 209.18 6 1 2 1.22928994 -0.89605082 -247.50093045 -0.00000078 -0.00000001 0.11D-10 0.33D-11 255.02 7 1 2 1.22929014 -0.89605088 -247.50093051 -0.00000006 -0.00000003 0.25D-12 0.81D-13 300.89 Energies without level shift correction: 7 1 2 1.22929014 -0.82726383 -247.43214347 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00645005 0.00289179 Space S -0.16611506 0.06690369 Space P -0.65469872 0.15949467 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.0% S 7.4% 5.7% P 0.1% 77.6% 0.4% Initialization: 0.7% Other: 1.0% Total CPU: 300.9 seconds ===================================== gnormi= 1.00289179 gnorms= 0.06690369 gnormp= 0.15949467 gnorm= 1.22929014 ecorri= -0.00645005 ecorrs= -0.16611506 ecorrp= -0.65469872 ecorr= -0.89605088 Reference coefficients greater than 0.0500000 ============================================= 2222222/220022222\0 0.9407983 2222222//2\022222\0 -0.1344420 2222222/202022222\0 -0.1196943 2222222/2/0\22222\0 -0.0980791 2222222/\/00222222\ 0.0807925 2222222/\2/022222\0 -0.0789136 2222222/2/\0222220\ -0.0787387 2222222/022022222\0 -0.0661319 2222222/2000222222\ -0.0650597 2222222/2\/022222\0 0.0643467 2222222//\/\22222\0 0.0615042 2222222/200022222\2 -0.0588207 2222222/2\0/22222\0 -0.0537426 2222222/\//\22222\0 -0.0522726 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00289179 -0.00645005 0.88207810 Singles 0.06690369 -0.16611506 -0.35985508 Pairs 0.15949467 -0.65469870 -1.41827390 Total 1.22929014 -0.82726380 -0.89605088 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.60487963 Nuclear energy 206.52197735 Kinetic energy 246.82150749 One electron energy -736.46309885 Two electron energy 282.44019099 Virial quotient -1.00275269 Correlation energy -0.89605088 !RSPT2 STATE 2.4 Energy -247.500930507784 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 1.33099658 Dipole moment /Debye 0.00000000 0.00000000 3.38283429 !RSPT expec <2.4|H|2.4> -247.363074913293 Correlation energy -0.93204201 !RSPT3 STATE 2.4 Energy -247.536921639825 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3709.94 500 700 610 900 950 970 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 * 8482.59 1356.17 1344.78 1427.78 1399.74 1442.65 1436.07 15.56 59.69 0.01 REAL TIME * 8549.14 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -247.536921639825 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -247.53692164 -247.58279200 -247.78977140 -247.54001296 -247.58455825 -247.79007939 -246.60487963 ********************************************************************************************************************************** Molpro calculation terminated