Working directory : /state/partition1/1195021/molpro.5izoZi69gC/ Global scratch directory : /state/partition1/1195021/molpro.5izoZi69gC/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195021/molpro.5izoZi69gC/ 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 1B2 calculation memory,2000,m file,2,furan_sa2cas5_avtz_3b2.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,36,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,3,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,3,2} 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(6,5)/aug-cc-pVTZ 1A1 and 1B2 calculation 64 bit serial version DATE: 12-Jan-22 TIME: 09:18:08 ********************************************************************************************************************************** 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_sa2cas5_avtz_3b2.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) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.35192230 0.54821745 _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(1:2) = -228.75757030 -228.61259918 _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(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -2.55099369 -2.55099369 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 1.90664048 1.90664048 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.07 500 610 700 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 * 0.18 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: 6.43 SEC, REAL TIME: 8.59 SEC SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.99 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 * 28.99 28.87 0.01 REAL TIME * 34.11 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=3 Number of states: 1 Number of CSFs: 24 (26 determinants, 50 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1760 ( 0 closed/active, 1500 closed/virtual, 0 active/active, 260 active/virtual ) Total number of variables: 1838 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 -228.68508474 -228.68508474 -0.00000000 0.00000060 0.00000000 0.00000000 0.35E-06 3.72 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.31E-10) Final energy: -228.68508474 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99856 2.1 2.00000 0.00000 1 1 s 1.00037 3.1 2.00000 0.00000 3 1 s 1.00057 4.1 2.00000 0.00000 1 2 s 0.38469 3 4 s -0.31845 5 2 s 0.78841 5.1 2.00000 0.00000 1 2 s 0.30401 1 1 pz 0.29569 3 2 s 0.77373 5 2 s -0.32947 6.1 2.00000 0.00000 1 2 s -0.59623 3 2 s 0.32322 3 1 pz 0.37030 3 1 py -0.26121 6 1 s -0.48796 6 3 s 0.26765 8 1 s 0.29120 7.1 2.00000 0.00000 1 1 py 0.44253 3 1 pz 0.36456 5 1 pz -0.37500 6 1 s 0.45560 8 1 s 0.44692 8.1 2.00000 0.00000 3 1 py 0.66611 5 1 pz 0.49488 8 1 s 0.54483 8 3 s -0.26380 9.1 2.00000 0.00000 1 1 pz 0.54649 3 1 pz -0.39602 3 1 py 0.46491 5 1 pz -0.53168 6 1 s -0.37889 1.2 1.00000 0.00000 1 1 px 0.28589 5 1 px 0.84892 2.2 1.00000 0.00000 1 1 px 0.35845 3 1 px 0.73136 3.2 1.00000 0.00000 1 1 px 0.86710 3 1 px -0.46276 5 1 px -0.39859 1.3 2.00000 0.00000 1 1 s 1.00077 2.3 2.00000 0.00000 3 1 s 1.00014 3.3 2.00000 0.00000 1 2 s 0.77435 3 2 s 0.41548 5 1 py 0.30613 6 1 s 0.30778 6 3 s -0.28038 4.3 2.00000 0.00000 1 1 pz 0.48583 3 2 s 0.56259 3 1 py 0.25319 5 1 py -0.42754 8 1 s 0.42602 8 3 s -0.30038 5.3 2.00000 0.00000 1 5 s 0.34449 1 1 py 0.56411 3 5 s -0.43090 5 1 py -0.49429 6 1 s 0.59368 6 3 s -0.38744 8 1 s -0.36753 6.3 2.00000 0.00000 1 4 s 0.29249 1 1 py 0.36566 1 1 pz -0.47207 3 4 s 0.30277 3 5 s 0.26412 3 1 pz 0.61806 6 1 s 0.43209 6 3 s -0.27614 8 1 s 0.59187 8 3 s -0.35265 1.4 1.00000 0.00000 1 1 px 0.78832 3 1 px 0.46504 2.4 1.00000 0.00000 1 1 px -0.66220 3 1 px 1.04051 3 3 px 0.26052 CI Coefficients of symmetry 1 ============================= 220 20 0.95846209 222 00 -0.16312007 2ba ab -0.09966644 2ab ba -0.09966644 200 22 -0.08861672 220 02 -0.07246775 202 20 -0.05831068 2bb aa 0.05569004 2aa bb 0.05569004 Energy: -228.75757030 CI Coefficients of symmetry 3 ============================= 22a a0 0.93655846 2a0 2a 0.26711537 20a a2 -0.11988457 2a2 0a -0.10365564 2a2 a0 0.08655319 22a 0a -0.08497706 20a 2a 0.07897633 2a0 a2 -0.06372743 Energy: -228.61259918 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -228.757570297760 Nuclear energy 161.10822978 Kinetic energy 228.46133945 One electron energy -629.44761276 Two electron energy 239.58181269 Virial ratio 2.00129663 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35192273 Dipole moment /Debye 0.00000000 0.00000000 0.89443977 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -228.612599184130 Nuclear energy 161.10822978 Kinetic energy 228.95157453 One electron energy -629.37485406 Two electron energy 239.65402510 Virial ratio 1.99851945 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.54821721 Dipole moment /Debye 0.00000000 0.00000000 1.39333789 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> 0.351922730853 au = 0.894439774282 Debye !MCSCF expec <1.3|DMZ|1.3> 0.548217206036 au = 1.393337886517 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.59436 5 1 s 0.99856 2.1 2.00000 -11.27006 1 1 s 1.00037 3.1 2.00000 -11.22763 3 1 s 1.00057 4.1 2.00000 -1.44278 1 2 s 0.38469 3 4 s -0.31845 5 2 s 0.78841 5.1 2.00000 -1.08291 1 2 s 0.30401 1 1 pz 0.29569 3 2 s 0.77373 5 2 s -0.32947 6.1 2.00000 -0.77735 1 2 s -0.59623 3 2 s 0.32322 3 1 pz 0.37030 3 1 py -0.26121 6 1 s -0.48796 6 3 s 0.26765 8 1 s 0.29120 7.1 2.00000 -0.73334 1 1 py 0.44253 3 1 pz 0.36456 5 1 pz -0.37500 6 1 s 0.45560 8 1 s 0.44692 8.1 2.00000 -0.55872 3 1 py 0.66611 5 1 pz 0.49488 8 1 s 0.54483 8 3 s -0.26380 9.1 2.00000 -0.53321 1 1 pz 0.54649 3 1 pz -0.39602 3 1 py 0.46491 5 1 pz -0.53168 6 1 s -0.37889 1.2 1.98704 -0.61934 1 1 px 0.39519 5 1 px 0.73506 2.2 1.91343 -0.38725 3 1 px 0.70053 5 1 px -0.46050 3.2 0.52091 0.10001 1 1 px 0.86430 3 1 px -0.46143 5 1 px -0.40859 1.3 2.00000 -11.27008 1 1 s 1.00077 2.3 2.00000 -11.22663 3 1 s 1.00014 3.3 2.00000 -0.99656 1 2 s 0.77435 3 2 s 0.41548 5 1 py 0.30613 6 1 s 0.30778 6 3 s -0.28038 4.3 2.00000 -0.80092 1 1 pz 0.48583 3 2 s 0.56259 3 1 py 0.25319 5 1 py -0.42754 8 1 s 0.42602 8 3 s -0.30038 5.3 2.00000 -0.59962 1 5 s 0.34449 1 1 py 0.56411 3 5 s -0.43090 5 1 py -0.49429 6 1 s 0.59368 6 3 s -0.38744 8 1 s -0.36753 6.3 2.00000 -0.57599 1 4 s 0.29249 1 1 py 0.36566 1 1 pz -0.47207 3 4 s 0.30277 3 5 s 0.26412 3 1 pz 0.61806 6 1 s 0.43209 6 3 s -0.27614 8 1 s 0.59187 8 3 s -0.35265 1.4 1.48015 -0.25076 1 1 px 0.77978 3 1 px 0.47832 2.4 0.09848 0.27277 1 1 px -0.67223 3 1 px 1.03448 3 3 px 0.26030 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 ============================= 220 20 0.95904402 222 00 -0.16312007 2ab ba -0.09305026 2ba ab -0.09305026 200 22 -0.07976086 220 02 -0.07309668 202 20 -0.06271356 Energy: -228.75757030 CI Coefficients of symmetry 3 ============================= 22a a0 0.93539030 2a0 2a 0.24835787 20a a2 -0.10958949 a20 2a 0.10043542 2a2 0a -0.09832961 22a 0a -0.09709026 20a 2a 0.08159851 2a2 a0 0.07393662 2a0 a2 -0.06283345 Energy: -228.61259918 ********************************************************************************************************************************** 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 * 35.64 6.65 28.87 0.01 REAL TIME * 41.37 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) Integral transformation finished. Total CPU: 2.62 sec, npass= 1 Memory used: 3.50 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.75757030 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-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= 0.14D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30256041 Zeroth-order valence energy: -18.79074331 Zeroth-order total energy: -123.98507395 First-order energy: -104.77249635 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 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 1.04467082 -0.01340125 -228.77097154 -0.01340125 -0.76861463 0.45D-01 0.16D+00 3.89 2 1 1 1.19987660 -0.82868581 -229.58625611 -0.81528456 0.00083300 0.58D-04 0.11D-03 4.25 3 1 1 1.19949709 -0.82900799 -229.58657829 -0.00032218 -0.00031811 0.74D-06 0.15D-06 4.62 4 1 1 1.19956064 -0.82902895 -229.58659925 -0.00002097 0.00000437 0.14D-08 0.38D-08 4.99 5 1 1 1.19955988 -0.82902872 -229.58659902 0.00000023 -0.00000149 0.42D-10 0.83D-11 5.37 6 1 1 1.19956010 -0.82902878 -229.58659908 -0.00000006 0.00000002 0.12D-12 0.30D-12 5.73 Energies without level shift correction: 6 1 1 1.19956010 -0.76916076 -229.52673105 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00206295 0.00093504 Space S -0.11021971 0.04390729 Space P -0.65687810 0.15471777 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.7% S 2.1% 1.2% P 0.3% 20.6% 6.1% Initialization: 66.3% Other: 2.6% Total CPU: 5.7 seconds ===================================== gnormi= 1.00093504 gnorms= 0.04390729 gnormp= 0.15471777 gnorm= 1.19956010 ecorri= -0.00206295 ecorrs= -0.11021971 ecorrp= -0.65687810 ecorr= -0.82902878 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9590440 222222222222200 -0.1631201 2222222/\2222/\ 0.1403643 222222200222222 -0.0797606 2222222//2222\\ 0.0792173 222222220222202 -0.0730963 222222/2/2222\\ 0.0664324 222222202222220 -0.0627139 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 0.00093504 -0.00206295 0.82458173 Singles 0.04390729 -0.11021970 -0.23759743 Pairs 0.15471777 -0.65687808 -1.41601309 Total 1.19956010 -0.76916073 -0.82902878 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75757030 Nuclear energy 161.10822978 Kinetic energy 229.00725632 One electron energy -629.00379066 Two electron energy 238.30896179 Virial quotient -1.00252980 Correlation energy -0.82902878 !RSPT2 STATE 1.1 Energy -229.586599082756 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35829045 Dipole moment /Debye 0.00000000 0.00000000 0.91062384 !RSPT expec <1.1|H|1.1> -229.460096254924 Correlation energy -0.84272210 !RSPT3 STATE 1.1 Energy -229.600292395524 ********************************************************************************************************************************** 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 * 53.96 18.31 6.65 28.87 0.01 REAL TIME * 60.73 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: 3 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 20 conf 24 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2151 conf 8799 CSFs N-2 el internal: 1624 conf 13564 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 -228.61259918 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8799 Number of internal configurations: 870 Number of singly external configurations: 522741 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3119901 Total number of uncontracted configurations: 163853443 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.14D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30256041 Zeroth-order valence energy: -18.24002901 Zeroth-order total energy: -123.43435965 First-order energy: -105.17823954 Diagonal Coupling coefficients finished. Storage: 647816 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 309902 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 1.04357563 -0.01307269 -228.62567187 -0.01307269 -0.76578558 0.44D-01 0.16D+00 0.19 2 1 1 1.20357147 -0.82647425 -229.43907343 -0.81340156 0.00049251 0.57D-04 0.88D-04 0.70 3 1 1 1.20322065 -0.82670424 -229.43930343 -0.00023000 -0.00023379 0.74D-06 0.19D-06 1.22 4 1 1 1.20328227 -0.82672439 -229.43932357 -0.00002014 0.00000311 0.29D-08 0.42D-08 1.73 5 1 1 1.20328230 -0.82672440 -229.43932358 -0.00000001 -0.00000126 0.74D-10 0.23D-10 2.25 Energies without level shift correction: 5 1 1 1.20328230 -0.76573971 -229.37833889 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00164141 0.00078773 Space S -0.09773025 0.04317997 Space P -0.66636805 0.15931460 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 7.1% 7.1% P 1.3% 61.8% 10.7% Initialization: 4.0% Other: 6.2% Total CPU: 2.2 seconds ===================================== gnormi= 1.00078773 gnorms= 0.04317997 gnormp= 0.15931460 gnorm= 1.20328230 ecorri= -0.00164141 ecorrs= -0.09773025 ecorrp= -0.66636805 ecorr= -0.82672440 Reference coefficients greater than 0.0500000 ============================================= 22222222/2222/0 0.9353903 2222222/022222/ 0.2483578 22222220/2222/2 -0.1095895 222222/2022222/ 0.1004353 2222222/222220/ -0.0983297 22222222/22220/ -0.0970903 22222220/22222/ 0.0815987 2222222/22222/0 0.0739367 2222222/02222/2 -0.0628336 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00078773 -0.00164140 0.82318016 Singles 0.04317997 -0.09773026 -0.21102728 Pairs 0.15931460 -0.66636807 -1.43887728 Total 1.20328230 -0.76573973 -0.82672440 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.61259918 Nuclear energy 161.10822978 Kinetic energy 229.40771305 One electron energy -628.90815681 Two electron energy 238.36060345 Virial quotient -1.00013779 Correlation energy -0.82672440 !RSPT2 STATE 1.3 Energy -229.439323581632 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.50609704 Dipole moment /Debye 0.00000000 0.00000000 1.28628610 !RSPT expec <1.3|H|1.3> -229.307700954159 Correlation energy -0.83640388 !RSPT3 STATE 1.3 Energy -229.449003061752 ********************************************************************************************************************************** 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 * 70.98 17.02 18.31 6.65 28.87 0.01 REAL TIME * 78.46 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) 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 -228.75757030 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-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= 0.14D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30256041 Zeroth-order valence energy: -12.36758851 Zeroth-order total energy: -117.56191914 First-order energy: -111.19565115 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 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 1.04270388 -0.01281117 -228.77038146 -0.01281117 -0.76562697 0.43D-01 0.15D+00 0.19 2 1 1 1.19729115 -0.82501401 -229.58258431 -0.81220284 0.00078074 0.49D-04 0.11D-03 0.56 3 1 1 1.19694278 -0.82532373 -229.58289402 -0.00030972 -0.00030295 0.66D-06 0.14D-06 0.93 4 1 1 1.19700193 -0.82534322 -229.58291352 -0.00001950 0.00000396 0.12D-08 0.33D-08 1.31 5 1 1 1.19700125 -0.82534302 -229.58291332 0.00000021 -0.00000137 0.34D-10 0.73D-11 1.68 6 1 1 1.19700146 -0.82534308 -229.58291337 -0.00000006 0.00000002 0.10D-12 0.24D-12 2.05 Energies without level shift correction: 6 1 1 1.19700146 -0.76624264 -229.52381294 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00202171 0.00089481 Space S -0.10826772 0.04204390 Space P -0.65595320 0.15406275 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 8.8% 4.9% P 1.0% 57.1% 14.6% Initialization: 5.4% Other: 6.8% Total CPU: 2.1 seconds ===================================== gnormi= 1.00089481 gnorms= 0.04204390 gnormp= 0.15406275 gnorm= 1.19700146 ecorri= -0.00202171 ecorrs= -0.10826772 ecorrp= -0.65595320 ecorr= -0.82534308 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9590440 222222222222200 -0.1631201 2222222/\2222/\ 0.1403643 222222200222222 -0.0797606 2222222//2222\\ 0.0792173 222222220222202 -0.0730963 222222/2/2222\\ 0.0664324 222222202222220 -0.0627139 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 0.00089481 -0.00202171 0.82098776 Singles 0.04204390 -0.10826772 -0.23323687 Pairs 0.15406275 -0.65595318 -1.41309397 Total 1.19700146 -0.76624262 -0.82534308 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75757030 Nuclear energy 161.10822978 Kinetic energy 229.00379099 One electron energy -629.01445114 Two electron energy 238.32330798 Virial quotient -1.00252888 Correlation energy -0.82534308 !RSPT2 STATE 1.1 Energy -229.582913373497 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35521997 Dipole moment /Debye 0.00000000 0.00000000 0.90281998 !RSPT expec <1.1|H|1.1> -229.461512690433 Correlation energy -0.84262006 !RSPT3 STATE 1.1 Energy -229.600190359432 ********************************************************************************************************************************** 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 * 85.64 14.65 17.02 18.31 6.65 28.87 0.01 REAL TIME * 93.83 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: 3 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 20 conf 24 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2151 conf 8799 CSFs N-2 el internal: 1624 conf 13564 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 -228.61259918 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8799 Number of internal configurations: 870 Number of singly external configurations: 522741 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3119901 Total number of uncontracted configurations: 163853443 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.14D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30256041 Zeroth-order valence energy: -12.05333759 Zeroth-order total energy: -117.24766822 First-order energy: -111.36493096 Diagonal Coupling coefficients finished. Storage: 647816 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 309902 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 1.03694798 -0.01108439 -228.62368358 -0.01108439 -0.75574281 0.37D-01 0.16D+00 0.19 2 1 1 1.19408635 -0.81361626 -229.42621545 -0.80253187 0.00046254 0.41D-04 0.71D-04 0.70 3 1 1 1.19371372 -0.81379169 -229.42639087 -0.00017543 -0.00019812 0.46D-06 0.13D-06 1.21 4 1 1 1.19376419 -0.81380805 -229.42640723 -0.00001636 0.00000241 0.12D-08 0.23D-08 1.73 5 1 1 1.19376390 -0.81380796 -229.42640715 0.00000009 -0.00000092 0.25D-10 0.72D-11 2.24 Energies without level shift correction: 5 1 1 1.19376390 -0.75567879 -229.36827798 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00154541 0.00069311 Space S -0.09175726 0.03658849 Space P -0.66237613 0.15648230 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 6.7% 7.1% P 1.3% 61.6% 11.2% Initialization: 4.0% Other: 6.3% Total CPU: 2.2 seconds ===================================== gnormi= 1.00069311 gnorms= 0.03658849 gnormp= 0.15648230 gnorm= 1.19376390 ecorri= -0.00154541 ecorrs= -0.09175726 ecorrp= -0.66237613 ecorr= -0.81380796 Reference coefficients greater than 0.0500000 ============================================= 22222222/2222/0 0.9353903 2222222/022222/ 0.2483578 22222220/2222/2 -0.1095895 222222/2022222/ 0.1004353 2222222/222220/ -0.0983297 22222222/22220/ -0.0970903 22222220/22222/ 0.0815987 2222222/22222/0 0.0739367 2222222/02222/2 -0.0628336 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00069311 -0.00154540 0.81047941 Singles 0.03658849 -0.09175727 -0.19763103 Pairs 0.15648230 -0.66237614 -1.42665634 Total 1.19376390 -0.75567881 -0.81380796 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.61259918 Nuclear energy 161.10822978 Kinetic energy 229.41079922 One electron energy -628.93396886 Two electron energy 238.39933193 Virial quotient -1.00006803 Correlation energy -0.81380796 !RSPT2 STATE 1.3 Energy -229.426407146239 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.51305823 Dipole moment /Debye 0.00000000 0.00000000 1.30397852 !RSPT expec <1.3|H|1.3> -229.311429999684 Correlation energy -0.83423914 !RSPT3 STATE 1.3 Energy -229.446838328295 ********************************************************************************************************************************** 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 * 102.65 17.01 14.65 17.02 18.31 6.65 28.87 0.01 REAL TIME * 111.57 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -229.446838328295 RS3 RS3 RS3 RS3 MULTI -229.44683833 -229.60019036 -229.44900306 -229.60029240 -228.61259918 ********************************************************************************************************************************** Molpro calculation terminated