Working directory : /state/partition1/1195006/molpro.JtIHOIw6Y3/ Global scratch directory : /state/partition1/1195006/molpro.JtIHOIw6Y3/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195006/molpro.JtIHOIw6Y3/ id : irsamc Nodes nprocs compute-14-4.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,furan, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including 3s and 3pz memory,2000,m file,2,furan_sa3cas7_avtz_a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.06365826 -0.60051250 C 0.00000000 -2.06365826 -0.60051250 C 0.00000000 1.35348578 1.86336416 C 0.00000000 -1.35348578 1.86336416 O 0.00000000 0.00000000 -2.13945332 H 0.00000000 3.86337287 -1.53765695 H 0.00000000 -3.86337287 -1.53765695 H 0.00000000 2.59168789 3.47168051 H 0.00000000 -2.59168789 3.47168051} BASIS=AVTZ INT {MULTI occ,11,3,6,2 closed,9,0,6,0 wf,36,1,0 wf,36,4,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,4,0} {RS3,shift=0.3 wf,36,4,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,4,0} {RS3,shift=0.3,ipea=0.25 wf,36,4,0 state,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * furan, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including 3s an 64 bit serial version DATE: 11-Jan-22 TIME: 18:16:27 ********************************************************************************************************************************** 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 furan_sa3cas7_avtz_a2.wfu assigned. Implementation=df Size= 20.07 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 = 36.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = 0.41870468 -0.52537530 -0.59225529 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.29831146 _HOMO = 1.40000000 _EHOMO = -0.31732648 _LUMO = 3.20000000 _ELUMO = 0.16164547 _ENERGY(1:3) = -228.74629443 -228.55313375 -228.53046362 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 161.10822978 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 09-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/FURAN/molpro.xml _PGROUP = C2v _TIME = 16:07:19 _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) = -2.40734862 -2.40734862 -2.40734862 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 1.90664048 1.90664048 1.90664048 _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 4.39413375 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.07 500 610 700 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 * 0.19 SEC DISK USED * 31.56 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 O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O 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 2.063658260 -0.600512500 2 C 6.00 0.000000000 -2.063658260 -0.600512500 3 C 6.00 0.000000000 1.353485780 1.863364160 4 C 6.00 0.000000000 -1.353485780 1.863364160 5 O 8.00 0.000000000 0.000000000 -2.139453320 6 H 1.00 0.000000000 3.863372870 -1.537656950 7 H 1.00 0.000000000 -3.863372870 -1.537656950 8 H 1.00 0.000000000 2.591687890 3.471680510 9 H 1.00 0.000000000 -2.591687890 3.471680510 Bond lengths in Bohr (Angstrom) 1-3 2.564182744 1-5 2.574300733 1-6 2.029091520 2-4 2.564182744 2-5 2.574300733 ( 1.356907073) ( 1.362261282) ( 1.073748991) ( 1.356907073) ( 1.362261282) 2-7 2.029091520 3-4 2.706971560 3-8 2.029735438 4-9 2.029735438 ( 1.073748991) ( 1.432467660) ( 1.074089738) ( 1.074089738) Bond angles 1-3-4 106.07876840 1-3-8 126.32946675 1-5-2 106.57368368 2-4-3 106.07876840 2-4-9 126.32946675 3-1-5 110.63438976 3-1-6 133.58558920 3-4-9 127.59176485 4-2-5 110.63438976 4-2-7 133.58558920 4-3-8 127.59176485 5-1-6 115.78002104 5-2-7 115.78002104 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 443 NUMBER OF SYMMETRY AOS: 390 NUMBER OF CONTRACTIONS: 322 ( 111A1 + 57B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 161.10822978 Eigenvalues of metric 1 0.151E-04 0.254E-04 0.480E-04 0.622E-04 0.115E-03 0.240E-03 0.428E-03 0.561E-03 2 0.146E-02 0.290E-02 0.310E-02 0.465E-02 0.576E-02 0.962E-02 0.146E-01 0.162E-01 3 0.388E-05 0.582E-05 0.939E-05 0.136E-04 0.243E-04 0.619E-04 0.897E-04 0.125E-03 4 0.280E-03 0.195E-02 0.224E-02 0.266E-02 0.363E-02 0.418E-02 0.696E-02 0.744E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2044.985 MB (compressed) written to integral file ( 61.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 345495793. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 415286534. AND WROTE 341365129. INTEGRALS IN 983 RECORDS. CPU TIME: 6.52 SEC, REAL TIME: 8.59 SEC SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.94 SEC, REAL TIME: 5.15 SEC FILE SIZES: FILE 1: 2077.4 MBYTE, FILE 4: 4123.0 MBYTE, TOTAL: 6200.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1727.10 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 29.10 28.98 0.01 REAL TIME * 34.28 SEC DISK USED * 5.79 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: 15 ( 9 0 6 0 ) Number of active orbitals: 7 ( 2 3 0 2 ) Number of external orbitals: 300 ( 100 54 97 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 142 (321 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 2 Number of CSFs: 112 (296 determinants, 1225 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: 1960 ( 18 closed/active, 1482 closed/virtual, 0 active/active, 460 active/virtual ) Total number of variables: 2873 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 9 8 0 -228.60996393 -228.60996393 -0.00000000 0.00000081 0.00000000 0.00000000 0.50E-05 4.91 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.75E-10) Final energy: -228.60996393 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99861 2.1 2.00000 0.00000 1 1 s 1.00053 3.1 2.00000 0.00000 3 1 s 1.00066 4.1 2.00000 0.00000 1 2 s 0.38529 3 4 s -0.30893 5 2 s 0.79476 5.1 2.00000 0.00000 1 2 s 0.32235 1 1 pz 0.30725 3 2 s 0.76654 5 2 s -0.33473 6.1 2.00000 0.00000 1 2 s -0.61340 1 1 py -0.27949 3 2 s 0.33534 3 1 pz 0.33158 3 1 py -0.28706 6 1 s -0.51865 6 3 s 0.28273 7.1 2.00000 0.00000 1 1 py 0.44501 3 1 pz 0.37574 5 1 pz -0.42766 6 1 s 0.41638 8 1 s 0.43675 8.1 2.00000 0.00000 3 1 pz 0.36272 3 1 py 0.50505 5 1 pz 0.62118 8 1 s 0.54275 8 3 s -0.26745 9.1 2.00000 0.00000 1 1 pz 0.54021 3 1 pz -0.30792 3 1 py 0.65432 5 1 pz -0.35731 6 1 s -0.42265 10.1 1.00000 0.00000 1 4 s 0.82420 1 5 s 1.21137 1 3 py 0.49701 1 4 py 0.39520 3 4 s 0.57922 3 5 s 0.88511 3 3 pz 0.38987 3 3 py 0.25182 3 4 pz 0.34064 3 4 py 0.26237 5 5 s 0.26943 6 3 s -1.17821 6 4 s -1.19987 8 3 s -0.91802 8 4 s -1.02634 11.1 1.00000 0.00000 1 4 s -0.39250 1 5 s -2.36785 1 3 pz -0.50753 1 3 py 0.59547 1 4 pz -1.02987 1 4 py 1.70324 3 4 s 0.30868 3 5 s 2.19527 3 3 pz -0.56081 3 4 pz -1.51014 3 4 py -1.04037 5 5 s 0.95661 6 3 s -0.93373 6 4 s -2.91731 8 3 s 0.47169 8 4 s 2.84379 1.2 1.00000 0.00000 1 1 px 0.36296 5 1 px 0.80923 2.2 1.00000 0.00000 1 1 px 0.31799 3 1 px 0.73591 5 1 px -0.28567 3.2 1.00000 0.00000 1 1 px 0.91856 3 1 px -0.54412 5 1 px -0.57662 1.3 2.00000 0.00000 1 1 s 1.00091 2.3 2.00000 0.00000 3 1 s 1.00025 3.3 2.00000 0.00000 1 2 s 0.79216 3 2 s 0.39675 5 1 py 0.32760 6 1 s 0.30316 6 3 s -0.27507 4.3 2.00000 0.00000 1 1 pz 0.52099 3 2 s 0.57030 3 1 py 0.25334 5 1 py -0.44683 8 1 s 0.38512 8 3 s -0.26846 5.3 2.00000 0.00000 1 4 s 0.28889 1 5 s 0.29917 1 1 py 0.63933 3 5 s -0.35996 5 1 py -0.47028 6 1 s 0.67246 6 3 s -0.44364 8 1 s -0.26446 6.3 2.00000 0.00000 1 1 py 0.26804 1 1 pz -0.47899 3 4 s 0.35665 3 5 s 0.33374 3 1 pz 0.65388 6 1 s 0.30293 8 1 s 0.66549 8 3 s -0.42464 1.4 1.00000 0.00000 1 1 px 0.79598 3 1 px 0.45490 2.4 1.00000 0.00000 1 1 px -0.67041 3 1 px 1.06456 CI Coefficients of symmetry 1 ============================= 00 220 20 0.96142952 00 222 00 -0.13945928 00 2ba ab -0.09319425 00 2ab ba -0.09319425 00 200 22 -0.08510575 00 220 02 -0.07514776 00 202 20 -0.06119161 00 220 ab 0.05066305 00 220 ba -0.05066305 Energy: -228.74629451 CI Coefficients of symmetry 4 ============================= b0 220 a0 0.68493822 0.01471712 a0 220 b0 -0.68493822 -0.01471712 0b 220 a0 -0.01466113 0.68441239 0a 220 b0 0.01466113 -0.68441239 0a 200 2b -0.00031963 -0.06985694 0b 200 2a 0.00031963 0.06985694 a0 200 2b -0.06956731 -0.00381289 b0 200 2a 0.06956731 0.00381289 a0 200 b2 0.06706888 0.00375922 b0 200 a2 -0.06706888 -0.00375922 0a 200 b2 0.00057745 0.06702241 0b 200 a2 -0.00057745 -0.06702241 0a b2b a0 0.00113439 0.05721035 0b a2a b0 0.00113439 0.05721035 b0 a2a b0 0.05635004 0.00421894 a0 b2b a0 0.05635004 0.00421894 0a 202 b0 -0.00632528 0.05308401 0b 202 a0 0.00632528 -0.05308401 a0 202 b0 0.05305828 -0.00484817 b0 202 a0 -0.05305828 0.00484817 Energy: -228.55313371 -228.53046358 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -228.746294511518 Nuclear energy 161.10822978 Kinetic energy 229.20992797 One electron energy -631.11405367 Two electron energy 241.25952938 Virial ratio 1.99797725 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.41870601 Dipole moment /Debye 0.00000000 0.00000000 1.06417482 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -228.553133707780 Nuclear energy 161.10822978 Kinetic energy 227.98607886 One electron energy -624.13791632 Two electron energy 234.47655283 Virial ratio 2.00248723 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.52537853 Dipole moment /Debye 0.00000000 0.00000000 -1.33529157 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -228.530463581042 Nuclear energy 161.10822978 Kinetic energy 227.95810065 One electron energy -623.51035112 Two electron energy 233.87165776 Virial ratio 2.00251083 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.59225533 Dipole moment /Debye 0.00000000 0.00000000 -1.50526431 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> 0.418706009724 au = 1.064174820195 Debye !MCSCF expec <1.4|DMZ|1.4> -0.525378533159 au = -1.335291572306 Debye !MCSCF expec <2.4|DMZ|2.4> -0.592255332374 au = -1.505264307655 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.70945 5 1 s 0.99861 2.1 2.00000 -11.38252 1 1 s 1.00053 3.1 2.00000 -11.31046 3 1 s 1.00066 4.1 2.00000 -1.54419 1 2 s 0.38529 3 4 s -0.30893 5 2 s 0.79476 5.1 2.00000 -1.16909 1 2 s 0.32235 1 1 pz 0.30725 3 2 s 0.76654 5 2 s -0.33473 6.1 2.00000 -0.85930 1 2 s -0.61340 1 1 py -0.27949 3 2 s 0.33534 3 1 pz 0.33158 3 1 py -0.28706 6 1 s -0.51865 6 3 s 0.28273 7.1 2.00000 -0.81779 1 1 py 0.44501 3 1 pz 0.37574 5 1 pz -0.42766 6 1 s 0.41638 8 1 s 0.43675 8.1 2.00000 -0.64145 3 1 pz 0.36272 3 1 py 0.50505 5 1 pz 0.62118 8 1 s 0.54275 8 3 s -0.26745 9.1 2.00000 -0.62168 1 1 pz 0.54021 3 1 pz -0.30792 3 1 py 0.65432 5 1 pz -0.35731 6 1 s -0.42265 10.1 0.33354 0.00424 1 4 s 0.81758 1 5 s 1.17194 1 3 py 0.50681 1 4 py 0.42339 3 4 s 0.58426 3 5 s 0.92139 3 3 pz 0.38052 3 3 py 0.25089 3 4 pz 0.31556 5 5 s 0.28525 6 3 s -1.19353 6 4 s -1.24807 8 3 s -0.91007 8 4 s -0.97905 11.1 0.33313 0.02071 1 4 s -0.40611 1 5 s -2.38761 1 3 pz -0.50555 1 3 py 0.58715 1 4 pz -1.02601 1 4 py 1.69646 3 4 s 0.29904 3 5 s 2.18030 3 3 pz -0.56720 3 4 pz -1.51558 3 4 py -1.04457 5 5 s 0.95201 6 3 s -0.91407 6 4 s -2.89702 8 3 s 0.48685 8 4 s 2.86042 1.2 1.97723 -0.70131 1 1 px 0.41121 5 1 px 0.73246 2.2 1.93988 -0.45819 3 1 px 0.70508 5 1 px -0.46516 3.2 0.06094 0.12925 1 1 px 0.92348 3 1 px -0.54572 5 1 px -0.56222 1.3 2.00000 -11.38255 1 1 s 1.00091 2.3 2.00000 -11.30944 3 1 s 1.00025 3.3 2.00000 -1.08833 1 2 s 0.79216 3 2 s 0.39675 5 1 py 0.32760 6 1 s 0.30316 6 3 s -0.27507 4.3 2.00000 -0.88815 1 1 pz 0.52099 3 2 s 0.57030 3 1 py 0.25334 5 1 py -0.44683 8 1 s 0.38512 8 3 s -0.26846 5.3 2.00000 -0.68807 1 4 s 0.28889 1 5 s 0.29917 1 1 py 0.63933 3 5 s -0.35996 5 1 py -0.47028 6 1 s 0.67246 6 3 s -0.44364 8 1 s -0.26446 6.3 2.00000 -0.65442 1 1 py 0.26804 1 1 pz -0.47899 3 4 s 0.35665 3 5 s 0.33373 3 1 pz 0.65388 6 1 s 0.30293 8 1 s 0.66549 8 3 s -0.42464 1.4 1.30417 -0.30076 1 1 px 0.78230 3 1 px 0.47627 2.4 0.05111 0.22310 1 1 px -0.68631 3 1 px 1.05517 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 ============================= 00 220 20 0.96355913 00 222 00 -0.13945928 00 2ba ab -0.08748470 00 2ab ba -0.08748470 00 200 22 -0.07738638 00 220 02 -0.07678452 00 202 20 -0.06698075 Energy: -228.74629451 CI Coefficients of symmetry 4 ============================= a0 220 b0 -0.68329597 -0.02604631 b0 220 a0 0.68329597 0.02604631 0b 220 a0 -0.02593108 0.68267552 0a 220 b0 0.02593108 -0.68267552 0a 200 2b 0.00052415 -0.07391730 0b 200 2a -0.00052415 0.07391730 a0 200 2b -0.07353829 -0.00565505 b0 200 2a 0.07353829 0.00565505 0b a2a b0 -0.00161636 0.06380576 0a b2b a0 -0.00161636 0.06380576 b0 a2a b0 0.06305955 0.00346238 a0 b2b a0 0.06305955 0.00346238 b0 200 a2 -0.06002069 -0.00469832 a0 200 b2 0.06002069 0.00469832 0b 200 a2 0.00016483 -0.05994694 0a 200 b2 -0.00016483 0.05994694 0b 202 a0 0.00667587 -0.05799755 0a 202 b0 -0.00667587 0.05799755 a0 202 b0 0.05758870 -0.00295962 b0 202 a0 -0.05758870 0.00295962 Energy: -228.55313371 -228.53046358 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1805.42 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 37.67 8.57 28.98 0.01 REAL TIME * 43.49 SEC DISK USED * 5.79 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: 36 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 109 conf 142 CSFs N elec internal: 23922 conf 61740 CSFs N-1 el internal: 21051 conf 84230 CSFs N-2 el internal: 8296 conf 45606 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 2 3 0 2 ) Number of external orbitals: 300 ( 100 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.58 sec, npass= 1 Memory used: 4.40 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.74629451 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-03 Number of N-2 electron functions: 287 Number of N-1 electron functions: 84230 Number of internal configurations: 15828 Number of singly external configurations: 5732828 Number of doubly external configurations: 3287849 Total number of contracted configurations: 9036505 Total number of uncontracted configurations: 554814382 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30330961 Zeroth-order valence energy: -17.80188414 Zeroth-order total energy: -122.99696397 First-order energy: -105.74933054 Diagonal Coupling coefficients finished. Storage: 8086574 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 924301 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 1.06393841 -0.01918152 -228.76547603 -0.01918152 -0.80622192 0.64D-01 0.16D+00 6.91 2 1 1 1.21612312 -0.84135914 -229.58765365 -0.82217761 0.00669260 0.85D-03 0.80D-03 13.15 3 1 1 1.20334823 -0.84055315 -229.58684767 0.00080598 -0.00152551 0.23D-04 0.13D-04 19.43 4 1 1 1.20432679 -0.84089719 -229.58719170 -0.00034403 0.00018697 0.72D-06 0.36D-06 25.64 5 1 1 1.20422345 -0.84086745 -229.58716197 0.00002973 -0.00002929 0.24D-07 0.12D-07 31.88 6 1 1 1.20423892 -0.84087215 -229.58716666 -0.00000470 0.00000452 0.84D-09 0.39D-09 38.09 7 1 1 1.20423644 -0.84087140 -229.58716591 0.00000075 -0.00000075 0.30D-10 0.14D-10 44.31 8 1 1 1.20423687 -0.84087153 -229.58716604 -0.00000013 0.00000013 0.11D-11 0.49D-12 50.53 Energies without level shift correction: 8 1 1 1.20423687 -0.77960047 -229.52589498 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00312184 0.00157675 Space S -0.13746389 0.05583996 Space P -0.63901474 0.14682016 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.5% S 11.6% 7.1% P 0.1% 64.9% 1.6% Initialization: 8.2% Other: 2.1% Total CPU: 50.5 seconds ===================================== gnormi= 1.00157675 gnorms= 0.05583996 gnormp= 0.14682016 gnorm= 1.20423687 ecorri= -0.00312184 ecorrs= -0.13746389 ecorrp= -0.63901474 ecorr= -0.84087153 Reference coefficients greater than 0.0500000 ============================================= 22222200220222220 0.9635591 22222200222222200 -0.1394593 222222002/\2222/\ 0.1339434 22222200200222222 -0.0773863 22222200220222202 -0.0767845 222222002//2222\\ 0.0710590 22222200/2/2222\\ 0.0698630 22222200202222220 -0.0669809 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 0.00157675 -0.00312184 0.83413711 Singles 0.05583996 -0.13746387 -0.29653512 Pairs 0.14682016 -0.63901473 -1.37847351 Total 1.20423687 -0.77960043 -0.84087153 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.74629451 Nuclear energy 161.10822978 Kinetic energy 229.23540479 One electron energy -629.58924848 Two electron energy 238.89385267 Virial quotient -1.00153450 Correlation energy -0.84087153 !RSPT2 STATE 1.1 Energy -229.587166039696 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35161707 Dipole moment /Debye 0.00000000 0.00000000 0.89366291 !RSPT expec <1.1|H|1.1> -229.455509687264 Correlation energy -0.85406299 !RSPT3 STATE 1.1 Energy -229.600357500548 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1805.42 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 245.20 207.53 8.57 28.98 0.01 REAL TIME * 254.68 SEC DISK USED * 5.79 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 76 conf 112 CSFs N elec internal: 22272 conf 59190 CSFs N-1 el internal: 17686 conf 77640 CSFs N-2 el internal: 6179 conf 43644 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 2 3 0 2 ) Number of external orbitals: 300 ( 100 54 97 49 ) 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.55313371 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 77640 Number of internal configurations: 14844 Number of singly external configurations: 5276434 Number of doubly external configurations: 3308125 Total number of contracted configurations: 8599403 Total number of uncontracted configurations: 530198158 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.10D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30330961 Zeroth-order valence energy: -21.80056823 Zeroth-order total energy: -126.99564806 First-order energy: -101.55748565 Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 619886 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 1.05817070 -0.01745121 -228.57058492 -0.01745121 -0.74088361 0.58D-01 0.14D+00 3.19 2 1 1 1.19768785 -0.81024968 -229.36338339 -0.79279847 -0.00037598 0.74D-04 0.15D-03 8.89 3 1 1 1.20138639 -0.81198664 -229.36512035 -0.00173696 -0.00037374 0.13D-05 0.28D-06 14.57 4 1 1 1.20153658 -0.81203460 -229.36516831 -0.00004796 -0.00001061 0.67D-08 0.11D-07 20.24 5 1 1 1.20154386 -0.81203682 -229.36517053 -0.00000222 -0.00000222 0.38D-09 0.92D-10 25.90 6 1 1 1.20154455 -0.81203702 -229.36517073 -0.00000020 -0.00000014 0.46D-11 0.55D-11 31.57 7 1 1 1.20154465 -0.81203705 -229.36517076 -0.00000003 -0.00000002 0.28D-12 0.82D-13 37.26 Energies without level shift correction: 7 1 1 1.20154465 -0.75157365 -229.30470736 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00459570 0.00221809 Space S -0.14106915 0.05851537 Space P -0.60590881 0.14081120 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.2% S 12.3% 7.4% P 0.2% 68.7% 1.9% Initialization: 1.1% Other: 2.3% Total CPU: 37.3 seconds ===================================== gnormi= 1.00221809 gnorms= 0.05851537 gnormp= 0.14081120 gnorm= 1.20154465 ecorri= -0.00459570 ecorrs= -0.14106915 ecorrp= -0.60590881 ecorr= -0.81203705 Reference coefficients greater than 0.0500000 ============================================= 222222/02202222\0 0.9663264 222222/020022222\ 0.1039988 222222/02002222\2 -0.0848822 222222/0/2\2222\0 0.0815377 222222/02022222\0 -0.0814427 222222/0\2/2222\0 0.0790435 222222/022022220\ -0.0696032 222222/02\/22220\ -0.0631071 222222/02/\22220\ 0.0574079 222222/00222222\0 -0.0571569 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 0.00221809 -0.00459570 0.80210620 Singles 0.05851537 -0.14106915 -0.30483606 Pairs 0.14081120 -0.60590879 -1.30930719 Total 1.20154465 -0.75157363 -0.81203705 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.55313371 Nuclear energy 161.10822978 Kinetic energy 228.70957712 One electron energy -624.21973080 Two electron energy 233.74633026 Virial quotient -1.00286649 Correlation energy -0.81203705 !RSPT2 STATE 1.4 Energy -229.365170758038 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.51513169 Dipole moment /Debye 0.00000000 0.00000000 -1.30924841 !RSPT expec <1.4|H|1.4> -229.240447089830 Correlation energy -0.82583772 !RSPT3 STATE 1.4 Energy -229.378971431279 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1805.42 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 426.74 181.54 207.53 8.57 28.98 0.01 REAL TIME * 438.46 SEC DISK USED * 5.79 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 76 conf 112 CSFs N elec internal: 22272 conf 59190 CSFs N-1 el internal: 17686 conf 77640 CSFs N-2 el internal: 6179 conf 43644 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 2 3 0 2 ) Number of external orbitals: 300 ( 100 54 97 49 ) 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -228.53046358 1 -228.55313371 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 77640 Number of internal configurations: 14844 Number of singly external configurations: 5276434 Number of doubly external configurations: 3308125 Total number of contracted configurations: 8599403 Total number of uncontracted configurations: 530198158 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30330961 Zeroth-order valence energy: -22.19395623 Zeroth-order total energy: -127.38903606 First-order energy: -101.14142752 Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 619886 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 1.05773900 -0.01732170 -228.54778528 -0.01732170 -0.73619188 0.58D-01 0.13D+00 5.01 2 1 2 1.19472884 -0.80592285 -229.33638643 -0.78860115 -0.00056712 0.80D-04 0.16D-03 10.72 3 1 2 1.19893166 -0.80785768 -229.33832126 -0.00193483 -0.00036450 0.12D-05 0.33D-06 16.41 4 1 2 1.19911540 -0.80791581 -229.33837939 -0.00005813 -0.00001235 0.67D-08 0.10D-07 22.10 5 1 2 1.19912376 -0.80791835 -229.33838193 -0.00000254 -0.00000223 0.38D-09 0.95D-10 27.78 6 1 2 1.19912449 -0.80791856 -229.33838215 -0.00000022 -0.00000015 0.49D-11 0.58D-11 33.44 7 1 2 1.19912459 -0.80791859 -229.33838217 -0.00000003 -0.00000002 0.31D-12 0.94D-13 39.11 Energies without level shift correction: 7 1 2 1.19912459 -0.74818122 -229.27864480 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00469358 0.00228923 Space S -0.14139885 0.05813664 Space P -0.60208878 0.13869873 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.5% S 11.7% 7.1% P 0.2% 65.5% 1.7% Initialization: 1.1% Other: 2.2% Total CPU: 39.1 seconds ===================================== gnormi= 1.00228923 gnorms= 0.05813664 gnormp= 0.13869873 gnorm= 1.19912459 ecorri= -0.00469358 ecorrs= -0.14139885 ecorrp= -0.60208878 ecorr= -0.80791859 Reference coefficients greater than 0.0500000 ============================================= 2222220/2202222\0 0.9654490 2222220/20022222\ 0.1045337 2222220//2\2222\0 0.0865859 2222220/2002222\2 -0.0847793 2222220/2022222\0 -0.0820201 2222220/\2/2222\0 0.0776216 2222220/22022220\ -0.0704956 2222220/2\/22220\ -0.0629959 2222220/0222222\0 -0.0577057 2222220/2/\22220\ 0.0571000 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 0.00228923 -0.00469358 0.79778191 Singles 0.05813664 -0.14139885 -0.30537725 Pairs 0.13869873 -0.60208876 -1.30032325 Total 1.19912459 -0.74818119 -0.80791859 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.53046358 Nuclear energy 161.10822978 Kinetic energy 228.70616438 One electron energy -623.65969413 Two electron energy 233.21308217 Virial quotient -1.00276432 Correlation energy -0.80791859 !RSPT2 STATE 2.4 Energy -229.338382174793 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.58790309 Dipole moment /Debye 0.00000000 0.00000000 -1.49420273 !RSPT expec <2.4|H|2.4> -229.216760906849 Correlation energy -0.82295601 !RSPT3 STATE 2.4 Energy -229.353419586412 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1805.42 500 700 610 900 950 970 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 20.08 500 610 700 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 * 610.05 183.31 181.54 207.53 8.57 28.98 0.01 REAL TIME * 624.04 SEC DISK USED * 5.79 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: 36 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 109 conf 142 CSFs N elec internal: 23922 conf 61740 CSFs N-1 el internal: 21051 conf 84230 CSFs N-2 el internal: 8296 conf 45606 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 2 3 0 2 ) Number of external orbitals: 300 ( 100 54 97 49 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.74629451 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-03 Number of N-2 electron functions: 287 Number of N-1 electron functions: 84230 Number of internal configurations: 15828 Number of singly external configurations: 5732828 Number of doubly external configurations: 3287849 Total number of contracted configurations: 9036505 Total number of uncontracted configurations: 554814382 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30330961 Zeroth-order valence energy: -11.37070381 Zeroth-order total energy: -116.56578364 First-order energy: -112.18051087 Diagonal Coupling coefficients finished. Storage: 8086574 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 924301 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 1.05784608 -0.01735382 -228.76364834 -0.01735382 -0.80083404 0.58D-01 0.16D+00 3.25 2 1 1 1.21137003 -0.83595532 -229.58224983 -0.81860149 0.00596444 0.56D-03 0.72D-03 9.50 3 1 1 1.19870583 -0.83488163 -229.58117614 0.00107368 -0.00131761 0.12D-04 0.92D-05 15.81 4 1 1 1.19963511 -0.83519721 -229.58149173 -0.00031558 0.00014671 0.28D-06 0.20D-06 22.04 5 1 1 1.19954681 -0.83517145 -229.58146596 0.00002576 -0.00002112 0.70D-08 0.48D-08 28.27 6 1 1 1.19955846 -0.83517497 -229.58146949 -0.00000352 0.00000290 0.19D-09 0.13D-09 34.50 7 1 1 1.19955684 -0.83517448 -229.58146899 0.00000049 -0.00000043 0.54D-11 0.36D-11 40.72 8 1 1 1.19955709 -0.83517456 -229.58146907 -0.00000008 0.00000006 0.16D-12 0.11D-12 46.95 Energies without level shift correction: 8 1 1 1.19955709 -0.77530743 -229.52160194 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00301501 0.00143824 Space S -0.13369835 0.05157064 Space P -0.63859408 0.14654821 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.9% S 12.5% 7.6% P 0.1% 69.9% 1.7% Initialization: 1.0% Other: 2.3% Total CPU: 46.9 seconds ===================================== gnormi= 1.00143824 gnorms= 0.05157064 gnormp= 0.14654821 gnorm= 1.19955709 ecorri= -0.00301501 ecorrs= -0.13369835 ecorrp= -0.63859408 ecorr= -0.83517456 Reference coefficients greater than 0.0500000 ============================================= 22222200220222220 0.9635591 22222200222222200 -0.1394593 222222002/\2222/\ 0.1339434 22222200200222222 -0.0773863 22222200220222202 -0.0767845 222222002//2222\\ 0.0710590 22222200/2/2222\\ 0.0698630 22222200202222220 -0.0669809 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 0.00143824 -0.00301501 0.82867891 Singles 0.05157064 -0.13369834 -0.28804433 Pairs 0.14654821 -0.63859407 -1.37580913 Total 1.19955709 -0.77530741 -0.83517456 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.74629451 Nuclear energy 161.10822978 Kinetic energy 229.30279058 One electron energy -629.77702963 Two electron energy 239.08733079 Virial quotient -1.00121533 Correlation energy -0.83517456 !RSPT2 STATE 1.1 Energy -229.581469068575 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.36360575 Dipole moment /Debye 0.00000000 0.00000000 0.92413310 !RSPT expec <1.1|H|1.1> -229.457731363635 Correlation energy -0.85340908 !RSPT3 STATE 1.1 Energy -229.599703595993 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1805.42 500 700 610 900 950 970 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 20.08 500 610 700 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 * 814.35 204.29 183.31 181.54 207.53 8.57 28.98 0.01 REAL TIME * 830.94 SEC DISK USED * 5.79 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 76 conf 112 CSFs N elec internal: 22272 conf 59190 CSFs N-1 el internal: 17686 conf 77640 CSFs N-2 el internal: 6179 conf 43644 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 2 3 0 2 ) Number of external orbitals: 300 ( 100 54 97 49 ) 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.55313371 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 77640 Number of internal configurations: 14844 Number of singly external configurations: 5276434 Number of doubly external configurations: 3308125 Total number of contracted configurations: 8599403 Total number of uncontracted configurations: 530198158 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.10D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30330961 Zeroth-order valence energy: -15.59756369 Zeroth-order total energy: -120.79264352 First-order energy: -107.76049019 Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 619886 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 1.05252022 -0.01575607 -228.56888977 -0.01575607 -0.73356781 0.53D-01 0.14D+00 3.20 2 1 1 1.18996039 -0.80041931 -229.35355301 -0.78466324 -0.00031143 0.55D-04 0.14D-03 8.90 3 1 1 1.19353874 -0.80207152 -229.35520523 -0.00165221 -0.00034077 0.76D-06 0.20D-06 14.59 4 1 1 1.19367190 -0.80211370 -229.35524740 -0.00004218 -0.00000895 0.24D-08 0.41D-08 20.27 5 1 1 1.19367638 -0.80211506 -229.35524876 -0.00000136 -0.00000174 0.64D-10 0.21D-10 25.93 6 1 1 1.19367674 -0.80211516 -229.35524887 -0.00000010 -0.00000009 0.44D-12 0.57D-12 31.59 7 1 1 1.19367677 -0.80211517 -229.35524888 -0.00000001 -0.00000001 0.14D-13 0.48D-14 37.25 Energies without level shift correction: 7 1 1 1.19367677 -0.74401214 -229.29714585 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00441339 0.00201576 Space S -0.13604305 0.05278235 Space P -0.60355570 0.13887866 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.2% S 12.3% 7.4% P 0.2% 68.7% 1.9% Initialization: 1.1% Other: 2.3% Total CPU: 37.2 seconds ===================================== gnormi= 1.00201576 gnorms= 0.05278235 gnormp= 0.13887866 gnorm= 1.19367677 ecorri= -0.00441339 ecorrs= -0.13604305 ecorrp= -0.60355570 ecorr= -0.80211517 Reference coefficients greater than 0.0500000 ============================================= 222222/02202222\0 0.9663264 222222/020022222\ 0.1039988 222222/02002222\2 -0.0848822 222222/0/2\2222\0 0.0815377 222222/02022222\0 -0.0814427 222222/0\2/2222\0 0.0790435 222222/022022220\ -0.0696032 222222/02\/22220\ -0.0631071 222222/02/\22220\ 0.0574079 222222/00222222\0 -0.0571569 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 0.00201576 -0.00441339 0.79259905 Singles 0.05278235 -0.13604304 -0.29333444 Pairs 0.13887866 -0.60355568 -1.30137978 Total 1.19367677 -0.74401212 -0.80211517 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.55313371 Nuclear energy 161.10822978 Kinetic energy 228.67758326 One electron energy -624.14961414 Two electron energy 233.68613548 Virial quotient -1.00296341 Correlation energy -0.80211517 !RSPT2 STATE 1.4 Energy -229.355248876484 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.51784829 Dipole moment /Debye 0.00000000 0.00000000 -1.31615287 !RSPT expec <1.4|H|1.4> -229.243308310115 Correlation energy -0.82384539 !RSPT3 STATE 1.4 Energy -229.376979099205 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1805.42 500 700 610 900 950 970 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 20.08 500 610 700 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 * 995.71 181.36 204.29 183.31 181.54 207.53 8.57 28.98 0.01 REAL TIME * 1014.53 SEC DISK USED * 5.79 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 76 conf 112 CSFs N elec internal: 22272 conf 59190 CSFs N-1 el internal: 17686 conf 77640 CSFs N-2 el internal: 6179 conf 43644 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 2 3 0 2 ) Number of external orbitals: 300 ( 100 54 97 49 ) 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -228.53046358 1 -228.55313371 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 77640 Number of internal configurations: 14844 Number of singly external configurations: 5276434 Number of doubly external configurations: 3308125 Total number of contracted configurations: 8599403 Total number of uncontracted configurations: 530198158 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30330961 Zeroth-order valence energy: -15.99211910 Zeroth-order total energy: -121.18719894 First-order energy: -107.34326465 Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 619886 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 1.05232822 -0.01569846 -228.54616205 -0.01569846 -0.72920204 0.52D-01 0.13D+00 5.02 2 1 2 1.18760872 -0.79661145 -229.32707503 -0.78091298 -0.00050961 0.62D-04 0.15D-03 10.71 3 1 2 1.19172841 -0.79847439 -229.32893798 -0.00186295 -0.00033349 0.74D-06 0.25D-06 16.42 4 1 2 1.19189653 -0.79852721 -229.32899079 -0.00005282 -0.00001079 0.28D-08 0.42D-08 22.09 5 1 2 1.19190252 -0.79852903 -229.32899261 -0.00000182 -0.00000178 0.71D-10 0.25D-10 27.77 6 1 2 1.19190297 -0.79852916 -229.32899274 -0.00000013 -0.00000011 0.53D-12 0.68D-12 33.43 7 1 2 1.19190300 -0.79852917 -229.32899275 -0.00000001 -0.00000001 0.18D-13 0.61D-14 39.11 Energies without level shift correction: 7 1 2 1.19190300 -0.74095827 -229.27142185 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00449408 0.00206171 Space S -0.13643595 0.05269032 Space P -0.60002824 0.13715097 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.6% S 11.8% 7.0% P 0.2% 65.5% 1.8% Initialization: 1.0% Other: 2.1% Total CPU: 39.1 seconds ===================================== gnormi= 1.00206171 gnorms= 0.05269032 gnormp= 0.13715097 gnorm= 1.19190300 ecorri= -0.00449408 ecorrs= -0.13643595 ecorrp= -0.60002824 ecorr= -0.79852917 Reference coefficients greater than 0.0500000 ============================================= 2222220/2202222\0 0.9654490 2222220/20022222\ 0.1045337 2222220//2\2222\0 0.0865859 2222220/2002222\2 -0.0847793 2222220/2022222\0 -0.0820201 2222220/\2/2222\0 0.0776216 2222220/22022220\ -0.0704956 2222220/2\/22220\ -0.0629959 2222220/0222222\0 -0.0577057 2222220/2/\22220\ 0.0571000 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 0.00206171 -0.00449408 0.78884263 Singles 0.05269032 -0.13643595 -0.29407347 Pairs 0.13715097 -0.60002822 -1.29329833 Total 1.19190300 -0.74095825 -0.79852917 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.53046358 Nuclear energy 161.10822978 Kinetic energy 228.67082697 One electron energy -623.57908348 Two electron energy 233.14186095 Virial quotient -1.00287822 Correlation energy -0.79852917 !RSPT2 STATE 2.4 Energy -229.328992750654 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.58622228 Dipole moment /Debye 0.00000000 0.00000000 -1.48993082 !RSPT expec <2.4|H|2.4> -229.219270440799 Correlation energy -0.82099097 !RSPT3 STATE 2.4 Energy -229.351454547400 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1805.42 500 700 610 900 950 970 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 20.08 500 610 700 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 * 1179.02 183.31 181.36 204.29 183.31 181.54 207.53 8.57 28.98 0.01 REAL TIME * 1200.08 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -229.351454547400 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -229.35145455 -229.37697910 -229.59970360 -229.35341959 -229.37897143 -229.60035750 -228.53046358 ********************************************************************************************************************************** Molpro calculation terminated