Working directory : /state/partition1/1196452/molpro.WDePorLPZM/ Global scratch directory : /state/partition1/1196452/molpro.WDePorLPZM/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196452/molpro.WDePorLPZM/ 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(8,7)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation memory,2000,m file,2,pyrid_sa2cas7_avtz_3a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 11 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.66451139 C 0.00000000 2.25494985 -1.32069889 C 0.00000000 -2.25494985 -1.32069889 C 0.00000000 2.15398594 1.30669632 C 0.00000000 -2.15398594 1.30669632 N 0.00000000 0.00000000 2.62778932 H 0.00000000 0.00000000 -4.70641516 H 0.00000000 4.05768507 -2.27625442 H 0.00000000 -4.05768507 -2.27625442 H 0.00000000 3.88059079 2.40341581 H 0.00000000 -3.88059079 2.40341581} BASIS=AVTZ INT {MULTI occ,11,4,7,2 closed,10,0,7,0 wf,42,1,0 wf,42,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyridine, CASPT3(8,7)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation 64 bit serial version DATE: 25-Jan-22 TIME: 22:09:36 ********************************************************************************************************************************** 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_sa2cas7_avtz_3a2.wfu assigned. Implementation=df Size= 20.59 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.96189240 0.30906485 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.86903606 _HOMO = 1.40000000 _EHOMO = -0.34532764 _LUMO = 3.20000000 _ELUMO = 0.11721144 _ENERGY(1:2) = -246.84584511 -246.62753245 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 206.52197735 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 28-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDINE/molpro.xml _PGROUP = C2v _TIME = 14:26:26 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 6.62867015 6.62867015 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -2.21266632 -2.21266632 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 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: 14.90 SEC, REAL TIME: 19.58 SEC SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 7.79 SEC, REAL TIME: 10.20 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 * 59.64 59.52 0.01 REAL TIME * 69.89 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: 7 ( 1 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 152 (321 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=4 Number of states: 1 Number of CSFs: 146 (194 determinants, 735 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2612 ( 10 closed/active, 2084 closed/virtual, 0 active/active, 518 active/virtual ) Total number of variables: 3127 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 10 8 0 -246.73668878 -246.73668878 -0.00000000 0.00000010 0.00000000 0.00000000 0.32E-06 9.77 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.34E-10) Final energy: -246.73668878 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 6 1 s 0.99913 2.1 2.00000 0.00000 4 1 s 1.00071 3.1 2.00000 0.00000 1 1 s 0.99966 4.1 2.00000 0.00000 2 1 s 0.99952 5.1 2.00000 0.00000 2 4 s -0.27356 4 2 s 0.52651 6 2 s 0.68903 8 3 s 0.37521 10 3 s -0.33980 6.1 2.00000 0.00000 1 2 s 0.58321 2 2 s 0.60615 6 2 s -0.33412 7.1 2.00000 0.00000 1 2 s -0.48150 2 2 s 0.25300 2 1 pz 0.35339 4 2 s 0.42945 4 1 pz -0.26736 4 1 py 0.26164 6 2 s -0.28955 7 1 s -0.31066 10 1 s 0.27318 8.1 2.00000 0.00000 1 1 pz -0.35642 2 1 py 0.30480 4 1 pz 0.32915 4 1 py 0.34099 7 1 s 0.38595 8 1 s 0.29899 8 3 s -0.29699 10 1 s 0.50076 9.1 2.00000 0.00000 2 2 s 0.30732 2 4 s 0.27046 2 5 s 0.25976 2 1 py 0.44631 4 2 s -0.29534 4 1 py -0.26434 8 1 s 0.68220 10 1 s -0.43566 10.1 2.00000 0.00000 1 4 s -0.26374 1 1 pz 0.56325 2 1 pz -0.41304 4 1 pz 0.39286 7 1 s -0.61470 7 3 s 0.31132 10 1 s 0.29937 11.1 1.00000 0.00000 2 1 pz 0.27003 4 1 pz -0.29596 6 2 s 0.33517 6 1 pz 0.80694 1.2 1.00000 0.00000 1 1 px 0.34234 2 1 px 0.44804 4 1 px 0.43231 6 1 px 0.37816 2.2 1.00000 0.00000 1 1 px -0.43805 2 1 px -0.36878 4 1 px 0.27865 6 1 px 0.59177 3.2 1.00000 0.00000 1 1 px 0.50034 4 1 px -0.70175 6 1 px 0.69445 4.2 1.00000 0.00000 1 1 px -0.68392 2 1 px 0.90413 4 1 px -0.56968 6 1 px 0.35251 1.3 2.00000 0.00000 4 1 s 1.00057 2.3 2.00000 0.00000 2 1 s 1.00032 3.3 2.00000 0.00000 2 2 s 0.57781 4 2 s 0.69091 10 1 s 0.25115 4.3 2.00000 0.00000 1 1 py -0.28741 2 2 s -0.56669 4 2 s 0.41573 4 1 pz 0.33523 6 1 py 0.40542 8 1 s -0.33668 8 3 s 0.29317 10 1 s 0.26888 5.3 2.00000 0.00000 1 1 py -0.40482 2 1 pz 0.50457 4 1 py 0.39974 4 1 pz -0.41456 6 1 py -0.44182 6.3 2.00000 0.00000 2 4 s 0.27699 2 1 py 0.39613 2 1 pz -0.38549 4 4 s 0.28111 4 1 py 0.40748 4 1 pz 0.42053 8 1 s 0.49663 10 1 s 0.52590 10 3 s -0.25987 7.3 2.00000 0.00000 1 1 py -0.46481 2 1 py 0.56133 4 1 py -0.39810 6 1 py 0.29016 8 1 s 0.52672 10 1 s -0.48931 10 3 s 0.26475 1.4 1.00000 0.00000 2 1 px 0.58401 4 1 px 0.63175 2.4 1.00000 0.00000 2 1 px -0.70410 4 1 px 0.68774 CI Coefficients of symmetry 1 ============================= 2 2200 20 0.92411677 2 2200 02 -0.14057878 2 2020 20 -0.13459861 2 2ab0 20 -0.11065661 2 2ba0 20 0.11065661 2 2aa0 bb 0.08935937 2 2bb0 aa 0.08935937 2 2ab0 ab -0.07032394 2 2ba0 ba -0.07032394 2 b20b aa 0.05670371 2 a20a bb 0.05670371 2 baab 20 -0.05518920 2 abba 20 -0.05518920 2 a2b0 20 -0.05262572 2 b2a0 20 0.05262572 2 2200 ba 0.05233284 2 2200 ab -0.05233284 Energy: -246.84584511 CI Coefficients of symmetry 4 ============================= a 2200 2a 0.91631267 a 2220 a0 0.17480940 a 2ba0 2a -0.13465866 a 2220 0a -0.09998888 a 2200 a2 -0.09930236 a 2020 2a -0.09402672 a 22ba a0 -0.09039170 a 2a0a 2b -0.07903126 a a2b0 2a 0.07774071 a a2a0 2b -0.07394461 a 2ab0 2a 0.07136866 b 2aa0 2a 0.06038343 a 22aa b0 0.06000436 a 2ab0 a2 0.05088501 Energy: -246.62753244 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -246.845845112279 Nuclear energy 206.52197735 Kinetic energy 246.73780969 One electron energy -742.05852344 Two electron energy 288.69070098 Virial ratio 2.00043786 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.96189235 Dipole moment /Debye 0.00000000 0.00000000 -2.44472636 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -246.627532439741 Nuclear energy 206.52197735 Kinetic energy 246.58601433 One electron energy -741.50497234 Two electron energy 288.35546255 Virial ratio 2.00016837 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.30906447 Dipole moment /Debye 0.00000000 0.00000000 0.78551209 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> -0.961892349328 au = -2.444726357205 Debye !MCSCF expec <1.4|DMZ|1.4> 0.309064474368 au = 0.785512086764 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62038 6 1 s 0.99913 2.1 2.00000 -11.25674 4 1 s 1.00071 3.1 2.00000 -11.23888 1 1 s 0.99966 4.1 2.00000 -11.22004 2 1 s 0.99952 5.1 2.00000 -1.27216 2 4 s -0.27356 4 2 s 0.52651 6 2 s 0.68903 8 3 s 0.37521 10 3 s -0.33980 6.1 2.00000 -1.08076 1 2 s 0.58321 2 2 s 0.60615 6 2 s -0.33412 7.1 2.00000 -0.84800 1 2 s -0.48150 2 2 s 0.25300 2 1 pz 0.35339 4 2 s 0.42945 4 1 pz -0.26736 4 1 py 0.26164 6 2 s -0.28955 7 1 s -0.31066 10 1 s 0.27318 8.1 2.00000 -0.70993 1 1 pz -0.35642 2 1 py 0.30480 4 1 pz 0.32915 4 1 py 0.34099 7 1 s 0.38595 8 1 s 0.29899 8 3 s -0.29699 10 1 s 0.50076 9.1 2.00000 -0.64219 2 2 s 0.30732 2 4 s 0.27046 2 5 s 0.25976 2 1 py 0.44631 4 2 s -0.29534 4 1 py -0.26434 8 1 s 0.68220 10 1 s -0.43566 10.1 2.00000 -0.55471 1 4 s -0.26374 1 1 pz 0.56325 2 1 pz -0.41304 4 1 pz 0.39286 7 1 s -0.61470 7 3 s 0.31132 10 1 s 0.29937 11.1 1.49874 -0.36164 2 1 pz 0.27003 4 1 pz -0.29596 6 2 s 0.33517 6 1 pz 0.80694 1.2 1.95238 -0.54853 2 1 px 0.32056 4 1 px 0.49530 6 1 px 0.53465 2.2 1.90601 -0.38500 1 1 px -0.50949 2 1 px -0.49217 6 1 px 0.45934 3.2 0.15206 0.11735 1 1 px 0.60870 2 1 px -0.35058 4 1 px -0.60310 6 1 px 0.62471 4.2 0.05322 0.37886 1 1 px -0.59804 2 1 px 0.85577 4 1 px -0.67363 6 1 px 0.46110 1.3 2.00000 -11.25677 4 1 s 1.00057 2.3 2.00000 -11.22010 2 1 s 1.00032 3.3 2.00000 -1.02725 2 2 s 0.57781 4 2 s 0.69091 10 1 s 0.25115 4.3 2.00000 -0.85687 1 1 py -0.28741 2 2 s -0.56669 4 2 s 0.41573 4 1 pz 0.33523 6 1 py 0.40542 8 1 s -0.33668 8 3 s 0.29317 10 1 s 0.26888 5.3 2.00000 -0.65740 1 1 py -0.40482 2 1 pz 0.50457 4 1 py 0.39974 4 1 pz -0.41456 6 1 py -0.44182 6.3 2.00000 -0.58800 2 4 s 0.27699 2 1 py 0.39613 2 1 pz -0.38549 4 4 s 0.28111 4 1 py 0.40748 4 1 pz 0.42053 8 1 s 0.49663 10 1 s 0.52590 10 3 s -0.25987 7.3 2.00000 -0.51233 1 1 py -0.46481 2 1 py 0.56133 4 1 py -0.39810 6 1 py 0.29016 8 1 s 0.52672 10 1 s -0.48931 10 3 s 0.26475 1.4 1.89991 -0.33601 2 1 px 0.59170 4 1 px 0.62417 2.4 0.53769 0.07000 2 1 px -0.69765 4 1 px 0.69463 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 20 0.92346874 2 2200 02 -0.14125486 2 2020 20 -0.12229954 2 2ba0 20 0.09827775 2 2ab0 20 -0.09827775 2 2aa0 bb 0.08547814 2 2bb0 aa 0.08547814 2 a2b0 20 -0.07961541 2 b2a0 20 0.07961541 2 2ab0 ab -0.07016598 2 2ba0 ba -0.07016598 2 0220 20 -0.05807661 2 b20b aa 0.05240274 2 a20a bb 0.05240274 2 baab 20 -0.05032978 2 abba 20 -0.05032978 Energy: -246.84584511 CI Coefficients of symmetry 4 ============================= a 2200 2a 0.91639749 a 2220 a0 0.15217997 a 22ba a0 -0.12127599 a 2ba0 2a -0.11472473 a 2020 2a -0.10888605 a 2200 a2 -0.10868312 a a2b0 2a 0.09598877 a 2220 0a -0.08851922 a 2a0a 2b -0.08168323 a a2a0 2b -0.07142910 a 2a0b 2a 0.06596240 a 22aa b0 0.06023806 a 2ab0 a2 0.05971545 a 22ab a0 0.05718451 a 2202 0a -0.05295947 a b2a0 2a -0.05229537 b 2aa0 2a 0.05158684 Energy: -246.62753244 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 76.98 17.34 59.52 0.01 REAL TIME * 88.46 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 127 conf 152 CSFs N elec internal: 13909 conf 30366 CSFs N-1 el internal: 19236 conf 68148 CSFs N-2 el internal: 12358 conf 62348 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 7 ( 1 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 6.09 sec, npass= 1 Memory used: 7.17 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.84584511 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 68148 Number of internal configurations: 8828 Number of singly external configurations: 5579524 Number of doubly external configurations: 5521730 Total number of contracted configurations: 11110082 Total number of uncontracted configurations: 1121426966 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.45D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35598688 Zeroth-order valence energy: -20.69724736 Zeroth-order total energy: -122.53125689 First-order energy: -124.31458822 Diagonal Coupling coefficients finished. Storage: 6022989 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 615898 words, CPU-time: 0.01 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 1.06505344 -0.01951603 -246.86536114 -0.01951603 -0.85074405 0.65D-01 0.17D+00 10.28 2 1 1 1.23570211 -0.91947412 -247.76531923 -0.89995809 0.00174782 0.38D-03 0.21D-03 19.44 3 1 1 1.23467673 -0.92039677 -247.76624189 -0.00092266 -0.00085579 0.65D-05 0.13D-05 28.64 4 1 1 1.23487430 -0.92046917 -247.76631428 -0.00007240 0.00003670 0.15D-06 0.33D-07 37.85 5 1 1 1.23486715 -0.92046727 -247.76631238 0.00000190 -0.00000998 0.44D-08 0.65D-09 47.02 6 1 1 1.23486886 -0.92046778 -247.76631289 -0.00000051 0.00000084 0.15D-09 0.23D-10 56.22 7 1 1 1.23486877 -0.92046775 -247.76631287 0.00000003 -0.00000019 0.57D-11 0.73D-12 65.37 Energies without level shift correction: 7 1 1 1.23486877 -0.85000712 -247.69585223 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00405992 0.00183067 Space S -0.15519059 0.06322714 Space P -0.69075661 0.16981097 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.4% 4.0% P 0.2% 71.6% 1.6% Initialization: 13.5% Other: 1.3% Total CPU: 65.4 seconds ===================================== gnormi= 1.00183067 gnorms= 0.06322714 gnormp= 0.16981097 gnorm= 1.23486877 ecorri= -0.00405992 ecorrs= -0.15519059 ecorrp= -0.69075661 ecorr= -0.92046775 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9234687 22222222//022222\\ 0.1480521 222222222002222202 -0.1412547 22222222/\02222220 -0.1389855 222222220202222220 -0.1223002 2222222/2\02222220 -0.1125935 2222222/20/22222\\ 0.0907641 2222222/\/\2222220 0.0826625 2222222/2/022222\\ 0.0652091 2222222220022222/\ -0.0583213 222222202202222220 -0.0580768 22222222/\022222/\ -0.0548539 2222222/\202222220 0.0533779 22222222/0/22222\\ -0.0527513 222222220/\2222220 0.0526271 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 0.00183067 -0.00405992 0.91167485 Singles 0.06322714 -0.15519061 -0.33610999 Pairs 0.16981097 -0.69075662 -1.49603262 Total 1.23486877 -0.85000714 -0.92046775 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84584511 Nuclear energy 206.52197735 Kinetic energy 247.19296284 One electron energy -741.56602742 Two electron energy 287.27773721 Virial quotient -1.00231944 Correlation energy -0.92046775 !RSPT2 STATE 1.1 Energy -247.766312865490 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.84566860 Dipole moment /Debye 0.00000000 0.00000000 -2.14933439 !RSPT expec <1.1|H|1.1> -247.610142477373 Correlation energy -0.94380699 !RSPT3 STATE 1.1 Energy -247.789652103743 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 300.96 223.97 17.34 59.52 0.01 REAL TIME * 316.37 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 58 conf 146 CSFs N elec internal: 12268 conf 43532 CSFs N-1 el internal: 13897 conf 105320 CSFs N-2 el internal: 6160 conf 105436 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 7 ( 1 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.62753244 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.78D-02 Number of N-2 electron functions: 323 Number of N-1 electron functions: 105320 Number of internal configurations: 10174 Number of singly external configurations: 8692143 Number of doubly external configurations: 5502876 Total number of contracted configurations: 14205193 Total number of uncontracted configurations: 1894122069 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.45D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35598688 Zeroth-order valence energy: -20.27692873 Zeroth-order total energy: -122.11093826 First-order energy: -124.51659418 Diagonal Coupling coefficients finished. Storage: 5562568 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 659311 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 1.08252675 -0.02475802 -246.65229046 -0.02475802 -0.87269034 0.83D-01 0.17D+00 2.36 2 1 1 1.25963974 -0.95505106 -247.58258350 -0.93029303 0.00181013 0.52D-03 0.18D-03 16.31 3 1 1 1.25957322 -0.95634250 -247.58387494 -0.00129144 -0.00095067 0.10D-04 0.87D-06 30.26 4 1 1 1.25971337 -0.95639852 -247.58393096 -0.00005603 0.00002810 0.34D-06 0.26D-07 44.21 5 1 1 1.25972754 -0.95640309 -247.58393553 -0.00000456 -0.00001185 0.24D-07 0.80D-09 58.16 6 1 1 1.25972753 -0.95640311 -247.58393555 -0.00000002 0.00000081 0.16D-08 0.54D-10 72.07 Energies without level shift correction: 6 1 1 1.25972753 -0.87848485 -247.50601728 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00873080 0.00675879 Space S -0.18148811 0.08062941 Space P -0.68826594 0.17233933 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 6.0% 7.1% P 0.1% 82.0% 1.1% Initialization: 0.7% Other: 1.2% Total CPU: 72.1 seconds ===================================== gnormi= 1.00675879 gnorms= 0.08062941 gnormp= 0.17233933 gnorm= 1.25972753 ecorri= -0.00873080 ecorrs= -0.18148811 ecorrp= -0.68826594 ecorr= -0.95640311 Reference coefficients greater than 0.0500000 ============================================= 222222/2200222222/ 0.9163975 222222/222022222/0 0.1521801 222222/2\/0222222/ -0.1176001 222222/2020222222/ -0.1088861 222222/220022222/2 -0.1086828 222222/22/\22222/0 0.0946289 222222/2/0/222222\ -0.0943194 222222/2220222220/ -0.0885190 222222/22\/22222/0 -0.0884797 222222//2\0222222/ 0.0884009 222222//2/0222222\ -0.0824796 222222/22//22222\0 0.0695571 222222/\2/0222222/ -0.0565903 222222/2//022222\2 -0.0543428 222222/2/\022222/2 0.0539232 222222/2202222220/ -0.0529596 222222//\/\222222/ 0.0521591 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 0.00675879 -0.00873078 0.93739236 Singles 0.08062941 -0.18148783 -0.39517052 Pairs 0.17233933 -0.68826587 -1.49862494 Total 1.25972753 -0.87848449 -0.95640311 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.62753244 Nuclear energy 206.52197735 Kinetic energy 247.21285056 One electron energy -741.10025211 Two electron energy 286.99433921 Virial quotient -1.00150107 Correlation energy -0.95640311 !RSPT2 STATE 1.4 Energy -247.583935545099 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.19841004 Dipole moment /Debye 0.00000000 0.00000000 0.50427499 !RSPT expec <1.4|H|1.4> -247.389385088860 Correlation energy -0.95972664 !RSPT3 STATE 1.4 Energy -247.587259075536 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 591.78 290.83 223.97 17.34 59.52 0.01 REAL TIME * 610.85 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: 6 Maximum number of spin couplings: 42 Reference space: 127 conf 152 CSFs N elec internal: 13909 conf 30366 CSFs N-1 el internal: 19236 conf 68148 CSFs N-2 el internal: 12358 conf 62348 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 7 ( 1 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.84584511 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 68148 Number of internal configurations: 8828 Number of singly external configurations: 5579524 Number of doubly external configurations: 5521730 Total number of contracted configurations: 11110082 Total number of uncontracted configurations: 1121426966 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.45D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35598688 Zeroth-order valence energy: -13.32418424 Zeroth-order total energy: -115.15819377 First-order energy: -131.68765134 Diagonal Coupling coefficients finished. Storage: 6022989 words, CPU-Time: 0.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 615898 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 1.05991702 -0.01797511 -246.86382022 -0.01797511 -0.84446631 0.60D-01 0.17D+00 1.96 2 1 1 1.23032191 -0.91219310 -247.75803822 -0.89421800 0.00129636 0.26D-03 0.19D-03 11.15 3 1 1 1.22928775 -0.91297815 -247.75882327 -0.00078505 -0.00074935 0.38D-05 0.92D-06 20.33 4 1 1 1.22947532 -0.91304402 -247.75888913 -0.00006587 0.00002241 0.55D-07 0.20D-07 29.48 5 1 1 1.22946888 -0.91304222 -247.75888734 0.00000180 -0.00000725 0.13D-08 0.26D-09 38.67 6 1 1 1.22947026 -0.91304264 -247.75888775 -0.00000041 0.00000041 0.30D-10 0.73D-11 47.82 7 1 1 1.22947020 -0.91304262 -247.75888773 0.00000002 -0.00000010 0.86D-12 0.16D-12 56.98 Energies without level shift correction: 7 1 1 1.22947020 -0.84420156 -247.69004667 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00395549 0.00172675 Space S -0.15084710 0.05889576 Space P -0.68939897 0.16884769 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 7.3% 4.6% P 0.2% 82.0% 1.8% Initialization: 0.9% Other: 1.4% Total CPU: 57.0 seconds ===================================== gnormi= 1.00172675 gnorms= 0.05889576 gnormp= 0.16884769 gnorm= 1.22947020 ecorri= -0.00395549 ecorrs= -0.15084710 ecorrp= -0.68939897 ecorr= -0.91304262 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9234687 22222222//022222\\ 0.1480521 222222222002222202 -0.1412547 22222222/\02222220 -0.1389855 222222220202222220 -0.1223002 2222222/2\02222220 -0.1125935 2222222/20/22222\\ 0.0907641 2222222/\/\2222220 0.0826625 2222222/2/022222\\ 0.0652091 2222222220022222/\ -0.0583213 222222202202222220 -0.0580768 22222222/\022222/\ -0.0548539 2222222/\202222220 0.0533779 22222222/0/22222\\ -0.0527513 222222220/\2222220 0.0526271 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 0.00172675 -0.00395549 0.90448654 Singles 0.05889576 -0.15084710 -0.32629609 Pairs 0.16884769 -0.68939897 -1.49123308 Total 1.22947020 -0.84420156 -0.91304262 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84584511 Nuclear energy 206.52197735 Kinetic energy 247.20237702 One electron energy -741.58529804 Two electron energy 287.30443296 Virial quotient -1.00225124 Correlation energy -0.91304262 !RSPT2 STATE 1.1 Energy -247.758887733455 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86354626 Dipole moment /Debye 0.00000000 0.00000000 -2.19477192 !RSPT expec <1.1|H|1.1> -247.612911927128 Correlation energy -0.94308581 !RSPT3 STATE 1.1 Energy -247.788930923499 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 807.80 216.02 290.83 223.97 17.34 59.52 0.01 REAL TIME * 829.77 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 58 conf 146 CSFs N elec internal: 12268 conf 43532 CSFs N-1 el internal: 13897 conf 105320 CSFs N-2 el internal: 6160 conf 105436 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 7 ( 1 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.62753244 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.78D-02 Number of N-2 electron functions: 323 Number of N-1 electron functions: 105320 Number of internal configurations: 10174 Number of singly external configurations: 8692143 Number of doubly external configurations: 5502876 Total number of contracted configurations: 14205193 Total number of uncontracted configurations: 1894122069 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.45D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35598688 Zeroth-order valence energy: -13.13543334 Zeroth-order total energy: -114.96944287 First-order energy: -131.65808957 Diagonal Coupling coefficients finished. Storage: 5562568 words, CPU-Time: 0.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 659311 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 1.07004810 -0.02101443 -246.64854687 -0.02101443 -0.85729944 0.70D-01 0.17D+00 2.37 2 1 1 1.24349135 -0.93465493 -247.56218737 -0.91364050 0.00117209 0.31D-03 0.15D-03 16.34 3 1 1 1.24310917 -0.93559395 -247.56312639 -0.00093902 -0.00075140 0.37D-05 0.47D-06 30.30 4 1 1 1.24324976 -0.93564420 -247.56317664 -0.00005026 0.00001029 0.49D-07 0.98D-08 44.32 5 1 1 1.24325325 -0.93564534 -247.56317778 -0.00000114 -0.00000651 0.11D-08 0.91D-10 58.29 6 1 1 1.24325414 -0.93564562 -247.56317806 -0.00000027 0.00000016 0.26D-10 0.27D-11 72.25 7 1 1 1.24325422 -0.93564564 -247.56317808 -0.00000002 -0.00000008 0.78D-12 0.48D-13 86.19 Energies without level shift correction: 7 1 1 1.24325422 -0.86266937 -247.49020181 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00761245 0.00485691 Space S -0.17128636 0.06919885 Space P -0.68377056 0.16919845 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.0% 7.1% P 0.1% 82.4% 1.1% Initialization: 0.6% Other: 1.1% Total CPU: 86.2 seconds ===================================== gnormi= 1.00485691 gnorms= 0.06919885 gnormp= 0.16919845 gnorm= 1.24325422 ecorri= -0.00761245 ecorrs= -0.17128636 ecorrp= -0.68377056 ecorr= -0.93564564 Reference coefficients greater than 0.0500000 ============================================= 222222/2200222222/ 0.9163975 222222/222022222/0 0.1521801 222222/2\/0222222/ -0.1176001 222222/2020222222/ -0.1088861 222222/220022222/2 -0.1086828 222222/22/\22222/0 0.0946289 222222/2/0/222222\ -0.0943194 222222/2220222220/ -0.0885190 222222/22\/22222/0 -0.0884797 222222//2\0222222/ 0.0884009 222222//2/0222222\ -0.0824796 222222/22//22222\0 0.0695571 222222/\2/0222222/ -0.0565903 222222/2//022222\2 -0.0543428 222222/2/\022222/2 0.0539232 222222/2202222220/ -0.0529596 222222//\/\222222/ 0.0521591 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 0.00485691 -0.00761245 0.91913279 Singles 0.06919885 -0.17128636 -0.37155217 Pairs 0.16919845 -0.68377055 -1.48322626 Total 1.24325422 -0.86266936 -0.93564564 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.62753244 Nuclear energy 206.52197735 Kinetic energy 247.19576899 One electron energy -741.11671640 Two electron energy 287.03156097 Virial quotient -1.00148631 Correlation energy -0.93564564 !RSPT2 STATE 1.4 Energy -247.563178075395 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.21843054 Dipole moment /Debye 0.00000000 0.00000000 0.55515870 !RSPT expec <1.4|H|1.4> -247.398186033579 Correlation energy -0.95811834 !RSPT3 STATE 1.4 Energy -247.585650781296 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1113.19 305.39 216.02 290.83 223.97 17.34 59.52 0.01 REAL TIME * 1138.90 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -247.585650781296 RS3 RS3 RS3 RS3 MULTI -247.58565078 -247.78893092 -247.58725908 -247.78965210 -246.62753244 ********************************************************************************************************************************** Molpro calculation terminated