Working directory : /state/partition2/1195045/molpro.ArOroHT18Z/ Global scratch directory : /state/partition2/1195045/molpro.ArOroHT18Z/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195045/molpro.ArOroHT18Z/ 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(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation memory,2000,m file,2,furan_sa3cas5_avtz_3a1.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,9,3,6,2 closed,9,0,6,0 wf,36,1,0 wf,36,1,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,1,2} {RS3,shift=0.3 wf,36,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,2 state,1,2} Commands initialized (810), CPU time= 0.01 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(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation 64 bit serial version DATE: 12-Jan-22 TIME: 11:56:37 ********************************************************************************************************************************** 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_sa3cas5_avtz_3a1.wfu assigned. Implementation=df Size= 20.08 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 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 = RS3 _DMZ = -0.26190178 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.29831146 _HOMO = 1.40000000 _EHOMO = -0.31732648 _LUMO = 3.20000000 _ELUMO = 0.16164547 _EMP2 = -229.36568866 _EMP3 = -229.34949370 _ENERGC(1:2) = -229.25357242 -229.17079344 _ENERGR = -228.45792854 _ENERGU = -229.29048496 _ENERGY = -229.34949370 _ENERGY_METHOD = RS3 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -228.58799454 _ENUC = 161.10822978 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _TROV = 1.00000000 _HMAT = -229.17079344 _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) = -2.39599155 -2.39599155 -2.39599155 _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 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.19 SEC DISK USED * 31.57 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: 6.38 SEC, REAL TIME: 8.49 SEC SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.99 SEC, REAL TIME: 5.16 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 29.30 29.17 0.01 REAL TIME * 34.53 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: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 28 (52 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 2 Number of CSFs: 21 (24 determinants, 50 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (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: 1760 ( 0 closed/active, 1500 closed/virtual, 0 active/active, 260 active/virtual ) Total number of variables: 1860 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 3 4 0 -228.58799454 -228.58799454 -0.00000000 0.00000000 0.00000000 0.00000000 0.22E-10 3.58 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.72E-11) Final energy: -228.58799454 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99859 2.1 2.00000 0.00000 1 1 s 1.00047 3.1 2.00000 0.00000 3 1 s 1.00063 4.1 2.00000 0.00000 1 2 s 0.36933 3 4 s -0.31307 5 2 s 0.80821 5.1 2.00000 0.00000 1 2 s 0.32365 1 1 pz 0.29285 3 2 s 0.76629 5 2 s -0.32438 6.1 2.00000 0.00000 1 2 s -0.58950 3 2 s 0.35021 3 1 pz 0.36992 3 1 py -0.25140 5 2 s 0.25983 6 1 s -0.46201 6 3 s 0.25378 8 1 s 0.30645 7.1 2.00000 0.00000 1 1 py 0.46529 3 1 pz 0.29690 5 1 pz -0.43667 6 1 s 0.48355 8 1 s 0.38647 8.1 2.00000 0.00000 3 1 pz 0.40828 3 1 py 0.40718 5 1 pz 0.64925 8 1 s 0.53132 9.1 2.00000 0.00000 1 1 pz 0.50463 3 1 pz -0.27393 3 1 py 0.70918 5 1 pz -0.25901 6 1 s -0.43153 1.2 1.00000 0.00000 1 1 px 0.42417 5 1 px 0.70780 2.2 1.00000 0.00000 3 1 px 0.67915 5 1 px -0.49885 3.2 1.00000 0.00000 1 1 px 0.78388 3 1 px -0.46290 5 1 px -0.48386 1.3 2.00000 0.00000 1 1 s 1.00087 2.3 2.00000 0.00000 3 1 s 1.00018 3.3 2.00000 0.00000 1 2 s 0.77519 3 2 s 0.38376 5 1 py 0.35188 6 1 s 0.30664 6 3 s -0.27936 4.3 2.00000 0.00000 1 1 pz 0.49555 3 2 s 0.57448 3 1 py 0.25366 5 1 py -0.45022 8 1 s 0.40597 8 3 s -0.27731 5.3 2.00000 0.00000 1 4 s 0.25432 1 5 s 0.33743 1 1 py 0.57898 3 5 s -0.41223 5 1 py -0.47772 6 1 s 0.64507 6 3 s -0.42781 8 1 s -0.33598 6.3 2.00000 0.00000 1 4 s 0.25641 1 1 py 0.32137 1 1 pz -0.47608 3 4 s 0.31806 3 5 s 0.30292 3 1 pz 0.63189 6 1 s 0.37686 8 1 s 0.62493 8 3 s -0.36929 1.4 1.00000 0.00000 1 1 px 0.75847 3 1 px 0.48070 2.4 1.00000 0.00000 1 1 px -0.61003 3 1 px 0.82864 3 3 px 0.33253 3 4 px 0.42874 CI Coefficients of symmetry 1 (Singlet) ======================================= 220 20 0.96588282 222 00 -0.13855857 2ab ba -0.08318460 2ba ab -0.08318460 220 02 -0.07870186 202 20 -0.07174574 200 22 -0.07161509 Energy: -228.75242934 CI Coefficients of symmetry 1 (Triplet) ======================================= 220 aa 0.69051393 0.63734409 2aa 20 -0.67144488 0.67300566 a2a 20 -0.06860312 -0.32153004 2aa ab -0.10456872 -0.04029333 2aa 02 0.10306586 -0.06507858 202 aa -0.10161065 -0.04876696 2ab aa 0.09585118 -0.06555148 2ba aa -0.08229817 0.09530428 2aa ba 0.09101571 0.01054053 a2a ba 0.07265333 -0.00069319 a2a ab -0.02238902 0.05472988 b2a aa -0.04573645 -0.05181475 Energy: -228.55362576 -228.45792854 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -228.752429335107 Nuclear energy 161.10822978 Kinetic energy 228.57552457 One electron energy -629.56107979 Two electron energy 239.70042067 Virial ratio 2.00077394 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 0.36325311 Dipole moment /Debye 0.00000000 0.00000000 0.92323685 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -228.553625757313 Nuclear energy 161.10822978 Kinetic energy 228.98622251 One electron energy -629.06403968 Two electron energy 239.40218414 Virial ratio 1.99811082 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.47183637 Dipole moment /Debye 0.00000000 0.00000000 1.19920988 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -228.457928542073 Nuclear energy 161.10822978 Kinetic energy 228.44440929 One electron energy -628.30101878 Two electron energy 238.73486046 Virial ratio 2.00005918 !MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 -0.37047252 Dipole moment /Debye 0.00000000 0.00000000 -0.94158555 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> 0.363253113281 au = 0.923236847652 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> 0.471836368439 au = 1.199209877297 Debye !MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> -0.370472520667 au = -0.941585549077 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.65156 5 1 s 0.99859 2.1 2.00000 -11.27717 1 1 s 1.00047 3.1 2.00000 -11.22328 3 1 s 1.00063 4.1 2.00000 -1.47383 1 2 s 0.36933 3 4 s -0.31307 5 2 s 0.80821 5.1 2.00000 -1.08595 1 2 s 0.32365 1 1 pz 0.29285 3 2 s 0.76629 5 2 s -0.32438 6.1 2.00000 -0.78135 1 2 s -0.58950 3 2 s 0.35021 3 1 pz 0.36992 3 1 py -0.25140 5 2 s 0.25983 6 1 s -0.46201 6 3 s 0.25378 8 1 s 0.30645 7.1 2.00000 -0.74375 1 1 py 0.46529 3 1 pz 0.29690 5 1 pz -0.43667 6 1 s 0.48355 8 1 s 0.38647 8.1 2.00000 -0.57536 3 1 pz 0.40828 3 1 py 0.40718 5 1 pz 0.64925 8 1 s 0.53132 9.1 2.00000 -0.54184 1 1 pz 0.50463 3 1 pz -0.27393 3 1 py 0.70918 5 1 pz -0.25901 6 1 s -0.43153 1.2 1.95008 -0.62144 1 1 px 0.42417 5 1 px 0.70780 2.2 1.65036 -0.35160 3 1 px 0.67915 5 1 px -0.49885 3.2 0.40713 0.10647 1 1 px 0.78388 3 1 px -0.46290 5 1 px -0.48386 1.3 2.00000 -11.27720 1 1 s 1.00087 2.3 2.00000 -11.22234 3 1 s 1.00018 3.3 2.00000 -1.00682 1 2 s 0.77519 3 2 s 0.38376 5 1 py 0.35188 6 1 s 0.30664 6 3 s -0.27936 4.3 2.00000 -0.81209 1 1 pz 0.49555 3 2 s 0.57448 3 1 py 0.25366 5 1 py -0.45022 8 1 s 0.40597 8 3 s -0.27731 5.3 2.00000 -0.61240 1 4 s 0.25432 1 5 s 0.33743 1 1 py 0.57898 3 5 s -0.41223 5 1 py -0.47772 6 1 s 0.64507 6 3 s -0.42781 8 1 s -0.33598 6.3 2.00000 -0.57509 1 4 s 0.25641 1 1 py 0.32137 1 1 pz -0.47608 3 4 s 0.31806 3 5 s 0.30292 3 1 pz 0.63189 6 1 s 0.37686 8 1 s 0.62493 8 3 s -0.36929 1.4 1.63969 -0.27853 1 1 px 0.75847 3 1 px 0.48070 2.4 0.35275 0.18459 1 1 px -0.61003 3 1 px 0.82864 3 3 px 0.33253 3 4 px 0.42874 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 (Singlet) ======================================= 220 20 0.96588282 222 00 -0.13855857 2ab ba -0.08318460 2ba ab -0.08318460 220 02 -0.07870186 202 20 -0.07174574 200 22 -0.07161509 Energy: -228.75242934 CI Coefficients of symmetry 1 (Triplet) ======================================= 220 aa 0.69051393 0.63734409 2aa 20 -0.67144488 0.67300566 a2a 20 -0.06860312 -0.32153004 2aa ab -0.10456872 -0.04029333 2aa 02 0.10306586 -0.06507858 202 aa -0.10161065 -0.04876696 2ab aa 0.09585118 -0.06555148 2ba aa -0.08229817 0.09530428 2aa ba 0.09101571 0.01054053 a2a ba 0.07265333 -0.00069319 a2a ab -0.02238902 0.05472988 b2a aa -0.04573645 -0.05181475 Energy: -228.55362576 -228.45792854 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 35.78 6.48 29.17 0.01 REAL TIME * 41.62 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: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Valence orbitals related to previous ones by unitary transformation. Operators transformed. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.75242934 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30284479 Zeroth-order valence energy: -18.74237885 Zeroth-order total energy: -123.93699386 First-order energy: -104.81543547 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04778506 -0.01433552 -228.76676485 -0.01433552 -0.77975859 0.48D-01 0.16D+00 1.27 2 1 1 1.20433707 -0.83612890 -229.58855824 -0.82179338 0.00208477 0.76D-04 0.89D-04 1.64 3 1 1 1.20204694 -0.83582145 -229.58825078 0.00030746 -0.00021371 0.34D-06 0.13D-06 2.01 4 1 1 1.20214139 -0.83585072 -229.58828006 -0.00002928 0.00000639 0.69D-09 0.10D-08 2.38 5 1 1 1.20213751 -0.83584956 -229.58827890 0.00000116 -0.00000060 0.79D-11 0.19D-11 2.75 6 1 1 1.20213772 -0.83584962 -229.58827896 -0.00000006 0.00000002 0.17D-13 0.38D-13 3.11 Energies without level shift correction: 6 1 1 1.20213772 -0.77520831 -229.52763764 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00198198 0.00090067 Space S -0.11498689 0.04593841 Space P -0.65823944 0.15529863 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.0% S 5.5% 2.3% P 0.6% 37.9% 10.3% Initialization: 38.3% Other: 4.2% Total CPU: 3.1 seconds ===================================== gnormi= 1.00090067 gnorms= 0.04593841 gnormp= 0.15529863 gnorm= 1.20213772 ecorri= -0.00198198 ecorrs= -0.11498689 ecorrp= -0.65823944 ecorr= -0.83584962 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9658828 222222222222200 -0.1385586 2222222/\2222/\ 0.1321363 222222220222202 -0.0787017 222222202222220 -0.0717457 222222200222222 -0.0716152 222222/2/2222\\ 0.0696094 2222222//2222\\ 0.0592933 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 0.00090067 -0.00198198 0.83157558 Singles 0.04593841 -0.11498689 -0.24796367 Pairs 0.15529863 -0.65823944 -1.41946153 Total 1.20213772 -0.77520831 -0.83584962 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75242934 Nuclear energy 161.10822978 Kinetic energy 228.99279454 One electron energy -628.96667875 Two electron energy 238.27017001 Virial quotient -1.00260045 Correlation energy -0.83584962 !RSPT2 STATE 1.1 Energy -229.588278958920 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.30841961 Dipole moment /Debye 0.00000000 0.00000000 0.78387311 !RSPT expec <1.1|H|1.1> -229.459240572475 Correlation energy -0.84968444 !RSPT3 STATE 1.1 Energy -229.602113775401 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 51.40 15.62 6.48 29.17 0.01 REAL TIME * 58.13 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 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.55362576 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 506826 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3103966 Total number of uncontracted configurations: 146218384 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30284479 Zeroth-order valence energy: -18.26407186 Zeroth-order total energy: -123.45868687 First-order energy: -105.09493889 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.05318235 -0.01595470 -228.56958046 -0.01595470 -0.78641147 0.53D-01 0.16D+00 0.20 2 1 1 1.21533574 -0.84757648 -229.40120224 -0.83162178 0.00157742 0.13D-03 0.86D-04 0.69 3 1 1 1.21412346 -0.84764623 -229.40127199 -0.00006975 -0.00016949 0.73D-06 0.43D-06 1.19 4 1 1 1.21428221 -0.84769562 -229.40132138 -0.00004939 0.00000661 0.89D-08 0.33D-08 1.69 5 1 1 1.21427686 -0.84769403 -229.40131979 0.00000159 -0.00000077 0.11D-09 0.42D-10 2.20 6 1 1 1.21427753 -0.84769423 -229.40131999 -0.00000020 0.00000004 0.23D-11 0.52D-12 2.70 7 1 1 1.21427751 -0.84769423 -229.40131998 0.00000001 -0.00000001 0.33D-13 0.97D-14 3.19 Energies without level shift correction: 7 1 1 1.21427751 -0.78341097 -229.33703673 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00151115 0.00075968 Space S -0.11326284 0.05162496 Space P -0.66863698 0.16189287 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 6.3% 6.9% P 0.6% 63.3% 12.2% Initialization: 3.8% Other: 6.0% Total CPU: 3.2 seconds ===================================== gnormi= 1.00075968 gnorms= 0.05162496 gnormp= 0.16189287 gnorm= 1.21427751 ecorri= -0.00151115 ecorrs= -0.11326284 ecorrp= -0.66863698 ecorr= -0.84769423 Reference coefficients greater than 0.0500000 ============================================= 2222222202222// 0.6905139 2222222//222220 -0.6714449 2222222/\2222// 0.1259706 2222222//2222/\ -0.1207455 2222222//222202 0.1030658 2222222022222// -0.1016107 222222/2/2222\/ 0.0798416 2222222//2222\/ 0.0687810 222222/2/222220 -0.0686030 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 0.00075968 -0.00151115 0.84442392 Singles 0.05162496 -0.11326284 -0.24511338 Pairs 0.16189287 -0.66863698 -1.44700477 Total 1.21427751 -0.78341097 -0.84769423 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.55362576 Nuclear energy 161.10822978 Kinetic energy 229.41690931 One electron energy -628.60221257 Two electron energy 238.09266280 Virial quotient -0.99993205 Correlation energy -0.84769423 !RSPT2 STATE 1.1 Energy -229.401319983083 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.36644419 Dipole moment /Debye 0.00000000 0.00000000 0.93134722 !RSPT expec <1.1|H|1.1> -229.253572415182 Correlation energy -0.84992949 !RSPT3 STATE 1.1 Energy -229.403555245211 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 69.15 17.75 15.62 6.48 29.17 0.01 REAL TIME * 76.71 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: 1 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -228.45792854 1 -228.55362576 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 506826 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3103966 Total number of uncontracted configurations: 146218384 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.38D-01 FXMAX= 0.45D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30284479 Zeroth-order valence energy: -18.74177871 Zeroth-order total energy: -123.93639372 First-order energy: -104.52153482 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.08893747 -0.02668124 -228.48460978 -0.02668124 -0.83157263 0.89D-01 0.16D+00 0.22 2 1 2 1.25050169 -0.90693979 -229.36486833 -0.88025855 0.00184149 0.27D-03 0.17D-03 0.72 3 1 2 1.25042181 -0.90767756 -229.36560611 -0.00073778 -0.00032521 0.69D-05 0.11D-05 1.21 4 1 2 1.25066806 -0.90775675 -229.36568529 -0.00007918 0.00001577 0.82D-07 0.29D-07 1.72 5 1 2 1.25067744 -0.90775965 -229.36568819 -0.00000290 -0.00000296 0.59D-08 0.44D-09 2.22 6 1 2 1.25067872 -0.90776003 -229.36568858 -0.00000039 0.00000021 0.91D-10 0.25D-10 2.72 7 1 2 1.25067899 -0.90776011 -229.36568866 -0.00000008 -0.00000007 0.69D-11 0.44D-12 3.21 Energies without level shift correction: 7 1 2 1.25067899 -0.83255642 -229.29048496 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00215646 0.00110403 Space S -0.16401233 0.08680592 Space P -0.66638763 0.16276904 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 6.8% 6.8% P 0.6% 62.4% 12.7% Initialization: 3.4% Other: 5.3% Total CPU: 3.2 seconds ===================================== gnormi= 1.00110403 gnorms= 0.08680592 gnormp= 0.16276904 gnorm= 1.25067899 ecorri= -0.00215646 ecorrs= -0.16401233 ecorrp= -0.66638763 ecorr= -0.90776011 Reference coefficients greater than 0.0500000 ============================================= 2222222//222220 0.6730057 2222222202222// 0.6373441 222222/2/222220 -0.3215301 2222222/\2222// -0.1137422 2222222//222202 -0.0650786 222222/2/2222/\ 0.0631966 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00110403 -0.00215646 0.90305760 Singles 0.08680592 -0.16401233 -0.35765468 Pairs 0.16276904 -0.66638761 -1.45316303 Total 1.25067899 -0.83255640 -0.90776011 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.45792854 Nuclear energy 161.10822978 Kinetic energy 229.12537709 One electron energy -627.89532109 Two electron energy 237.42140265 Virial quotient -1.00104882 Correlation energy -0.90776011 !RSPT2 STATE 2.1 Energy -229.365688655627 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.26190178 Dipole moment /Debye 0.00000000 0.00000000 -0.66564432 !RSPT expec <2.1|H|2.1> -229.170793435193 Correlation energy -0.89156516 !RSPT3 STATE 2.1 Energy -229.349493700362 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 86.85 17.70 17.75 15.62 6.48 29.17 0.01 REAL TIME * 95.25 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: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.75242934 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30284479 Zeroth-order valence energy: -12.30789843 Zeroth-order total energy: -117.50251344 First-order energy: -111.24991589 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04592562 -0.01377768 -228.76620702 -0.01377768 -0.77704898 0.46D-01 0.16D+00 0.18 2 1 1 1.20200598 -0.83287858 -229.58530792 -0.81910090 0.00199283 0.60D-04 0.84D-04 0.54 3 1 1 1.19977012 -0.83256491 -229.58499425 0.00031367 -0.00020232 0.28D-06 0.11D-06 0.90 4 1 1 1.19985735 -0.83259191 -229.58502125 -0.00002700 0.00000576 0.47D-09 0.88D-09 1.28 5 1 1 1.19985390 -0.83259088 -229.58502021 0.00000103 -0.00000054 0.59D-11 0.14D-11 1.64 6 1 1 1.19985407 -0.83259093 -229.58502026 -0.00000005 0.00000002 0.10D-13 0.30D-13 2.00 Energies without level shift correction: 6 1 1 1.19985407 -0.77263471 -229.52506404 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00194861 0.00086784 Space S -0.11325161 0.04425731 Space P -0.65743449 0.15472891 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.0% 4.0% P 1.0% 58.5% 16.0% Initialization: 5.0% Other: 8.0% Total CPU: 2.0 seconds ===================================== gnormi= 1.00086784 gnorms= 0.04425731 gnormp= 0.15472891 gnorm= 1.19985407 ecorri= -0.00194861 ecorrs= -0.11325161 ecorrp= -0.65743449 ecorr= -0.83259093 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9658828 222222222222200 -0.1385586 2222222/\2222/\ 0.1321363 222222220222202 -0.0787017 222222202222220 -0.0717457 222222200222222 -0.0716152 222222/2/2222\\ 0.0696094 2222222//2222\\ 0.0592933 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 0.00086784 -0.00194861 0.82839128 Singles 0.04425731 -0.11325161 -0.24407980 Pairs 0.15472891 -0.65743449 -1.41690241 Total 1.19985407 -0.77263471 -0.83259093 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75242934 Nuclear energy 161.10822978 Kinetic energy 229.00486357 One electron energy -629.00027699 Two electron energy 238.30702695 Virial quotient -1.00253338 Correlation energy -0.83259093 !RSPT2 STATE 1.1 Energy -229.585020263348 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.31572006 Dipole moment /Debye 0.00000000 0.00000000 0.80242779 !RSPT expec <1.1|H|1.1> -229.460372493264 Correlation energy -0.84942847 !RSPT3 STATE 1.1 Energy -229.601857808239 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 101.21 14.35 17.70 17.75 15.62 6.48 29.17 0.01 REAL TIME * 110.40 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 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.55362576 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 506826 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3103966 Total number of uncontracted configurations: 146218384 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30284479 Zeroth-order valence energy: -12.16313840 Zeroth-order total energy: -117.35775341 First-order energy: -111.19587235 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.04332728 -0.01299818 -228.56662394 -0.01299818 -0.77196235 0.43D-01 0.16D+00 0.20 2 1 1 1.20160489 -0.82924769 -229.38287345 -0.81624950 0.00140707 0.85D-04 0.65D-04 0.69 3 1 1 1.20039898 -0.82924646 -229.38287222 0.00000123 -0.00012723 0.26D-06 0.26D-06 1.18 4 1 1 1.20053412 -0.82928811 -229.38291386 -0.00004165 0.00000455 0.21D-08 0.11D-08 1.68 5 1 1 1.20052933 -0.82928667 -229.38291243 0.00000143 -0.00000040 0.96D-11 0.91D-11 2.17 6 1 1 1.20052978 -0.82928681 -229.38291257 -0.00000013 0.00000002 0.10D-12 0.49D-13 2.67 7 1 1 1.20052976 -0.82928680 -229.38291256 0.00000001 -0.00000000 0.54D-15 0.37D-15 3.16 Energies without level shift correction: 7 1 1 1.20052976 -0.76912787 -229.32275363 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00138318 0.00063174 Space S -0.10469229 0.04210612 Space P -0.66305241 0.15779190 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 7.3% 7.0% P 0.6% 63.0% 12.3% Initialization: 3.8% Other: 5.1% Total CPU: 3.2 seconds ===================================== gnormi= 1.00063174 gnorms= 0.04210612 gnormp= 0.15779190 gnorm= 1.20052976 ecorri= -0.00138318 ecorrs= -0.10469229 ecorrp= -0.66305241 ecorr= -0.82928680 Reference coefficients greater than 0.0500000 ============================================= 2222222202222// 0.6905139 2222222//222220 -0.6714449 2222222/\2222// 0.1259706 2222222//2222/\ -0.1207455 2222222//222202 0.1030658 2222222022222// -0.1016107 222222/2/2222\/ 0.0798416 2222222//2222\/ 0.0687810 222222/2/222220 -0.0686030 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 0.00063174 -0.00138318 0.82630407 Singles 0.04210612 -0.10469228 -0.22576202 Pairs 0.15779190 -0.66305241 -1.42982885 Total 1.20052976 -0.76912787 -0.82928680 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.55362576 Nuclear energy 161.10822978 Kinetic energy 229.41695446 One electron energy -628.62635517 Two electron energy 238.13521283 Virial quotient -0.99985162 Correlation energy -0.82928680 !RSPT2 STATE 1.1 Energy -229.382912559583 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.38407394 Dipole moment /Debye 0.00000000 0.00000000 0.97615464 !RSPT expec <1.1|H|1.1> -229.259189450482 Correlation energy -0.84705021 !RSPT3 STATE 1.1 Energy -229.400675971504 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 118.71 17.50 14.35 17.70 17.75 15.62 6.48 29.17 0.01 REAL TIME * 128.77 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: 1 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -228.45792854 1 -228.55362576 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 506826 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3103966 Total number of uncontracted configurations: 146218384 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.38D-01 FXMAX= 0.45D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30284479 Zeroth-order valence energy: -12.64113943 Zeroth-order total energy: -117.83575444 First-order energy: -110.62217410 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.06552195 -0.01965659 -228.47758513 -0.01965659 -0.80890310 0.66D-01 0.16D+00 0.22 2 1 2 1.22322994 -0.87664127 -229.33456981 -0.85698469 0.00159828 0.15D-03 0.99D-04 0.71 3 1 2 1.22302926 -0.87715817 -229.33508671 -0.00051689 -0.00018690 0.56D-06 0.55D-06 1.20 4 1 2 1.22324903 -0.87722638 -229.33515492 -0.00006821 0.00000908 0.81D-08 0.19D-08 1.69 5 1 2 1.22325102 -0.87722699 -229.33515553 -0.00000061 -0.00000058 0.34D-10 0.43D-10 2.19 6 1 2 1.22325207 -0.87722731 -229.33515585 -0.00000032 0.00000007 0.87D-12 0.14D-12 2.68 Energies without level shift correction: 6 1 2 1.22325207 -0.81025168 -229.26818023 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00195913 0.00090233 Space S -0.14780430 0.06393115 Space P -0.66048825 0.15841859 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 6.3% 6.7% P 0.7% 61.6% 11.9% Initialization: 4.1% Other: 6.3% Total CPU: 2.7 seconds ===================================== gnormi= 1.00090233 gnorms= 0.06393115 gnormp= 0.15841859 gnorm= 1.22325207 ecorri= -0.00195913 ecorrs= -0.14780430 ecorrp= -0.66048825 ecorr= -0.87722731 Reference coefficients greater than 0.0500000 ============================================= 2222222//222220 0.6730057 2222222202222// 0.6373441 222222/2/222220 -0.3215301 2222222/\2222// -0.1137422 2222222//222202 -0.0650786 222222/2/2222/\ 0.0631966 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00090233 -0.00195913 0.87298512 Singles 0.06393115 -0.14780429 -0.32004367 Pairs 0.15841859 -0.66048823 -1.43016875 Total 1.22325207 -0.81025165 -0.87722731 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.45792854 Nuclear energy 161.10822978 Kinetic energy 229.13387184 One electron energy -628.00020509 Two electron energy 237.55681946 Virial quotient -1.00087846 Correlation energy -0.87722731 !RSPT2 STATE 2.1 Energy -229.335155847515 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.27461815 Dipole moment /Debye 0.00000000 0.00000000 -0.69796400 !RSPT expec <2.1|H|2.1> -229.183324412738 Correlation energy -0.88734200 !RSPT3 STATE 2.1 Energy -229.345270546307 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 135.88 17.17 17.50 14.35 17.70 17.75 15.62 6.48 29.17 0.01 REAL TIME * 146.74 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -229.345270546307 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -229.34527055 -229.40067597 -229.60185781 -229.34949370 -229.40355525 -229.60211378 -228.45792854 ********************************************************************************************************************************** Molpro calculation terminated