Working directory : /state/partition2/1191077/molpro.XQpSuPNHBQ/ Global scratch directory : /state/partition2/1191077/molpro.XQpSuPNHBQ/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1191077/molpro.XQpSuPNHBQ/ id : irsamc Nodes nprocs compute-14-5.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 ***,s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,2Ag calculation with IPEA memory,3000,m file,2,tetra_cas10_avtz_2ag.wfu GEOMTYP=xyz GEOMETRY={ 8 CC3/aug-cc-pVTZ S0 optimised geometry C 0.0000000000 0.0000000000 1.2605433161 C 0.0000000000 0.0000000000 -1.2605433161 N 0.0000000000 1.1942113802 0.6613300177 N 0.0000000000 -1.1942113802 0.6613300177 N 0.0000000000 1.1942113802 -0.6613300177 N 0.0000000000 -1.1942113802 -0.6613300177 H 0.0000000000 0.0000000000 2.3381742738 H 0.0000000000 0.0000000000 -2.3381742738} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,3,0,4,0,2,0 wf,42,1,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3,ipea=0.25 wf,42,1,0 state,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 * s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,2Ag calculation with IPEA 64 bit serial version DATE: 01-Dec-21 TIME: 16:55:45 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 3000 MW Total memory per node: 3000 MW GA preallocation disabled GA check disabled Variable memory set to 3000.0 MW Permanent file 2 tetra_cas10_avtz_2ag.wfu assigned. Implementation=df Size= 2.60 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 _MODUL_NECI = 1.00000000 _MODUL_AIMS = 1.00000000 _BASIS = AUG-CC-PVTZ _NELEC = 42.00000000 _PROGRAM = MULTI _BASINP = 610.00000000 _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _EHOMO = -0.41619490 _ELUMO = 0.03523420 _ENERGY(1:2) = -294.78606365 -294.58691002 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.85767471 _EPS1(1:6) = -15.64190082 -11.33851530 -1.42427700 -0.92667501 -0.63666877 -0.63095153 _EPS2(1:2) = -0.64315849 0.11645563 _EPS3(1:4) = -15.64193335 -1.31915498 -0.76519084 -0.53787441 _EPS4 = -0.50084903 _EPS5(1:5) = -15.64108086 -11.33854202 -1.17792189 -0.69099388 -0.47654638 _EPS6(1:2) = -0.44242709 0.29819169 _EPS7(1:3) = -15.64108201 -1.01104676 -0.28423455 _EPS8 = -0.11448506 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _VERSION = 0.20150010D+07 _DATE = 17-Oct-18 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /tmpdir/boggio/693931/molpro.xml _PGROUP = D2h _TIME = 21:46:57 _LIBMOL = /eos3/p1048/thierry/PROGRAMS/Molpro2015/lib/ _MAXIT_ZMP = 500.00000000 _MAXDIS_ZMP = 100.00000000 _ACCU_ZMP = 14.00000000 _SHIFTA_ZMP = -100.00000000 _KSPACETIME = 0.00000000 _RSPACETIME = 0.00000000 _EMBE_TOTAL = 0.00000000 _EMBE_HF = 0.00000000 _IFASTLATGRAD = 0.00000000 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _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 11 2.60 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.11 0.01 REAL TIME * 0.15 SEC DISK USED * 14.08 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 2.382081636 2 C 6.00 0.000000000 0.000000000 -2.382081636 3 N 7.00 0.000000000 2.256732443 1.249732611 4 N 7.00 0.000000000 -2.256732443 1.249732611 5 N 7.00 0.000000000 2.256732443 -1.249732611 6 N 7.00 0.000000000 -2.256732443 -1.249732611 7 H 1.00 0.000000000 0.000000000 4.418509009 8 H 1.00 0.000000000 0.000000000 -4.418509009 Bond lengths in Bohr (Angstrom) 1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252 ( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794) 2-8 2.036427373 3-5 2.499465223 4-6 2.499465223 ( 1.077630958) ( 1.322660035) ( 1.322660035) Bond angles 1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899 3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202 5-2-8 116.64588899 6-2-8 116.64588899 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 456 NUMBER OF SYMMETRY AOS: 398 NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au ) NUCLEAR REPULSION ENERGY 212.85767471 Eigenvalues of metric 1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02 2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01 3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02 4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00 5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03 6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01 7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02 8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1286.341 MB (compressed) written to integral file ( 64.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.56 SEC, REAL TIME: 9.13 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.89 SEC, REAL TIME: 3.60 SEC FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 922.65 500 700 610 900 950 970 1002 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 11 2.60 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 25.70 25.59 0.01 REAL TIME * 29.46 SEC DISK USED * 3.17 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: 14 ( 5 0 3 0 4 0 2 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 670 (1824 determinants, 14400 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2142.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual ) Total number of variables: 4722 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 12 33 0 -294.68648684 -294.68648684 -0.00000000 0.00004394 0.00000000 0.00000001 0.97E-07 2.09 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.46E-08) Final energy: -294.68648684 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99930 2.1 2.00000 0.00000 1 1 s 1.00044 3.1 2.00000 0.00000 1 2 s 0.41688 3 2 s 0.75587 4.1 2.00000 0.00000 1 2 s 0.62980 3 1 pz 0.62212 7 1 s 0.40163 5.1 2.00000 0.00000 1 1 pz 0.63348 3 1 py 0.27524 3 1 pz -0.51253 7 1 s 0.70613 7 3 s -0.37346 6.1 1.00000 0.00000 3 2 s 0.47322 3 1 py 0.59798 3 1 pz 0.45033 1.2 1.00000 0.00000 1 1 px 0.45289 3 1 px 0.68732 2.2 1.00000 0.00000 1 1 px 0.89366 3 1 px -0.77216 1.3 2.00000 0.00000 3 1 s 0.99930 2.3 2.00000 0.00000 1 1 py 0.25399 3 2 s 0.87953 3 1 pz -0.25647 3.3 2.00000 0.00000 1 1 py 0.52895 3 1 py -0.26115 3 1 pz 0.79461 4.3 1.00000 0.00000 3 1 py 0.81060 3 1 pz 0.34788 1.4 1.00000 0.00000 3 1 px 0.88217 1.5 2.00000 0.00000 3 1 s 0.99922 2.5 2.00000 0.00000 1 1 s 1.00084 3.5 2.00000 0.00000 1 2 s 0.70616 3 2 s 0.60356 4.5 2.00000 0.00000 1 1 pz 0.67461 3 2 s -0.34849 7 1 s 0.78462 7 3 s -0.45616 5.5 1.00000 0.00000 1 2 s -0.41436 3 2 s 0.59963 3 4 s 0.32742 3 5 s 0.56896 3 1 pz 0.25336 3 1 py 0.68090 1.6 1.00000 0.00000 1 1 px 0.68565 3 1 px 0.58400 2.6 1.00000 0.00000 1 1 px -0.72207 3 1 px 1.09425 1.7 2.00000 0.00000 3 1 s 0.99841 2.7 2.00000 0.00000 1 1 py 0.51685 3 2 s 0.79480 3 1 pz 0.29998 3 3 pz -0.27523 3.7 1.00000 0.00000 1 1 py -0.45958 3 2 s 0.40425 3 5 s 0.25881 3 1 py 0.89312 1.8 1.00000 0.00000 3 1 px 1.02148 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92470530 0.03362872 2 20 2 2 2 20 0 2 -0.04247804 0.85571609 2 20 0 2 2 20 2 2 -0.00423017 -0.20949972 2 20 2 2 0 20 2 2 -0.02290573 -0.20724703 2 20 2 0 2 20 2 2 -0.17700890 -0.02549623 2 22 2 2 2 00 2 0 -0.12541572 -0.00391061 2 2a 2 b 2 a0 2 b 0.11079188 0.00756338 2 2b 2 a 2 b0 2 a 0.11079188 0.00756338 2 20 2 2 a 2a b b -0.02339806 0.10647290 2 20 2 2 b 2b a a -0.02339806 0.10647290 2 22 2 2 2 00 0 2 0.00530899 -0.09270018 b 2b 2 2 2 20 a a 0.01413863 -0.09016592 a 2a 2 2 2 20 b b 0.01413863 -0.09016592 2 20 2 2 2 22 0 0 -0.01360376 -0.08927459 2 2b 2 a 2 a0 2 b -0.07864929 -0.00313064 2 2a 2 b 2 b0 2 a -0.07864929 -0.00313064 2 a0 2 b 2 2a 2 b 0.07521440 0.00619920 2 b0 2 a 2 2b 2 a 0.07521440 0.00619920 2 2a 2 b a 20 b 2 -0.00188569 0.06745117 2 2b 2 a b 20 a 2 -0.00188569 0.06745117 2 ba 2 2 2 ab 2 0 -0.06449531 -0.00302493 2 ab 2 2 2 ba 2 0 -0.06449531 -0.00302493 a 2b 2 2 2 20 b a -0.01366785 0.06095685 b 2a 2 2 2 20 a b -0.01366785 0.06095685 2 20 2 2 0 22 2 0 -0.01850335 0.05842870 2 2b b 2 a 20 2 a -0.00899080 -0.05749915 2 2a a 2 b 20 2 b -0.00899080 -0.05749915 2 20 2 2 2 00 2 2 -0.05723506 -0.00655629 2 20 2 2 b 2a a b 0.02106363 -0.05542167 2 20 2 2 a 2b b a 0.02106363 -0.05542167 2 b0 2 a 2 2a 2 b -0.05375637 -0.00358303 2 a0 2 b 2 2b 2 a -0.05375637 -0.00358303 2 2a 2 b 2 2b 0 a 0.00021294 -0.05366371 2 2b 2 a 2 2a 0 b 0.00021294 -0.05366371 2 2a b 2 a 20 2 b 0.01219927 0.05197713 2 2b a 2 b 20 2 a 0.01219927 0.05197713 2 20 2 2 b 2a b a 0.00233443 -0.05105122 2 20 2 2 a 2b a b 0.00233443 -0.05105122 Energy: -294.78606365 -294.58691003 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.786063650859 Nuclear energy 212.85767471 Kinetic energy 294.38168471 One electron energy -820.88158075 Two electron energy 313.23784239 Virial ratio 2.00137366 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -294.586910025845 Nuclear energy 212.85767471 Kinetic energy 294.18778736 One electron energy -821.19876886 Two electron energy 313.75418413 Virial ratio 2.00135669 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2142.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.64190 3 1 s 0.99930 2.1 2.00000 -11.33852 1 1 s 1.00044 3.1 2.00000 -1.42428 1 2 s 0.41688 3 2 s 0.75587 4.1 2.00000 -0.92668 1 2 s 0.62980 3 1 pz 0.62212 7 1 s 0.40163 5.1 2.00000 -0.63667 1 1 pz 0.63348 3 1 py 0.27524 3 1 pz -0.51253 7 1 s 0.70613 7 3 s -0.37346 6.1 1.97276 -0.63095 3 2 s 0.47322 3 1 py 0.59798 3 1 pz 0.45033 1.2 1.96474 -0.64347 1 1 px 0.43457 3 1 px 0.70292 2.2 0.11567 0.11677 1 1 px 0.90271 3 1 px -0.75799 1.3 2.00000 -15.64193 3 1 s 0.99930 2.3 2.00000 -1.31915 1 1 py 0.25399 3 2 s 0.87953 3 1 pz -0.25647 3.3 2.00000 -0.76519 1 1 py 0.52895 3 1 py -0.26115 3 1 pz 0.79461 4.3 1.93855 -0.53787 3 1 py 0.81060 3 1 pz 0.34788 1.4 1.90445 -0.50085 3 1 px 0.88217 1.5 2.00000 -15.64108 3 1 s 0.99922 2.5 2.00000 -11.33854 1 1 s 1.00084 3.5 2.00000 -1.17792 1 2 s 0.70616 3 2 s 0.60356 4.5 2.00000 -0.69099 1 1 pz 0.67461 3 2 s -0.34849 7 1 s 0.78462 7 3 s -0.45616 5.5 1.90660 -0.47655 1 2 s -0.41436 3 2 s 0.59963 3 4 s 0.32742 3 5 s 0.56896 3 1 pz 0.25336 3 1 py 0.68090 1.6 1.92617 -0.44265 1 1 px 0.67308 3 1 px 0.60281 2.6 0.08894 0.29841 1 1 px -0.73381 3 1 px 1.08400 1.7 2.00000 -15.64108 3 1 s 0.99841 2.7 2.00000 -1.01105 1 1 py 0.51685 3 2 s 0.79480 3 1 pz 0.29998 3 3 pz -0.27523 3.7 1.17451 -0.28423 1 1 py -0.45958 3 2 s 0.40425 3 5 s 0.25881 3 1 py 0.89312 1.8 1.00761 -0.11449 3 1 px 1.02148 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92317986 0.03363506 2 20 2 2 2 20 0 2 -0.04236927 0.85496277 2 20 0 2 2 20 2 2 -0.00418578 -0.20922718 2 20 2 2 0 20 2 2 -0.02282620 -0.20745511 2 20 2 0 2 20 2 2 -0.17658540 -0.02542229 2 22 2 2 2 00 2 0 -0.12541572 -0.00391061 2 2a 2 b 2 a0 2 b 0.11069285 0.00755383 2 2b 2 a 2 b0 2 a 0.11069285 0.00755383 2 20 2 2 a 2a b b -0.02338201 0.10684253 2 20 2 2 b 2b a a -0.02338201 0.10684253 2 22 2 2 2 00 0 2 0.00530899 -0.09270018 a 2a 2 2 2 20 b b 0.01412533 -0.09063802 b 2b 2 2 2 20 a a 0.01412533 -0.09063802 2 20 2 2 2 22 0 0 -0.01361350 -0.08948580 2 2b 2 a 2 a0 2 b -0.07858226 -0.00311698 2 2a 2 b 2 b0 2 a -0.07858226 -0.00311698 2 a0 2 b 2 2a 2 b 0.07514039 0.00619443 2 b0 2 a 2 2b 2 a 0.07514039 0.00619443 2 2a 2 b a 20 b 2 -0.00195969 0.06783517 2 2b 2 a b 20 a 2 -0.00195969 0.06783517 2 ba 2 2 2 ab 2 0 -0.06357869 -0.00303606 2 ab 2 2 2 ba 2 0 -0.06357869 -0.00303606 a 2b 2 2 2 20 b a -0.01365581 0.06138719 b 2a 2 2 2 20 a b -0.01365581 0.06138719 2 20 2 2 0 22 2 0 -0.01851424 0.05877955 2 2b b 2 a 20 2 a -0.00896618 -0.05785348 2 2a a 2 b 20 2 b -0.00896618 -0.05785348 2 20 2 2 2 00 2 2 -0.05752243 -0.00655124 2 20 2 2 b 2a a b 0.02105183 -0.05582815 2 20 2 2 a 2b b a 0.02105183 -0.05582815 2 2a 2 b 2 2b 0 a 0.00019963 -0.05378282 2 2b 2 a 2 2a 0 b 0.00019963 -0.05378282 2 b0 2 a 2 2a 2 b -0.05369966 -0.00358694 2 a0 2 b 2 2b 2 a -0.05369966 -0.00358694 2 2a b 2 a 20 2 b 0.01217843 0.05228150 2 2b a 2 b 20 2 a 0.01217843 0.05228150 2 20 2 2 b 2a b a 0.00233018 -0.05101438 2 20 2 2 a 2b a b 0.00233018 -0.05101438 Energy: -294.78606365 -294.58691003 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 1002 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 11 4.93 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 29.25 3.54 25.59 0.01 REAL TIME * 33.37 SEC DISK USED * 3.17 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: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.18 sec, npass= 1 Memory used: 2.46 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78606365 2 -294.58691003 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-02 Number of N-2 electron functions: 648 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 3641580 Total number of contracted configurations: 16959917 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 0.500000 0.500000 FIMAX= 0.11D+00 FXMAX= 0.51D-07 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34626685 Zeroth-order valence energy: -15.62928280 -15.30560510 Zeroth-order total energy: -151.11787494 -150.79419724 First-order energy: -143.66818871 -143.79271278 Diagonal Coupling coefficients finished. Storage:16789701 words, CPU-Time: 1.74 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1098053 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 1.07238849 -0.02171655 -294.80778020 -0.02171655 -0.93193778 0.72D-01 0.17D+00 13.42 1 2 2 1.09098234 -0.02729470 -294.61420473 -0.02729470 -0.95598909 0.91D-01 0.16D+00 13.42 2 1 1 1.24168583 -1.00585081 -295.79191446 -0.98413427 0.00081986 0.12D-03 0.13D-03 45.52 2 2 2 1.25545304 -1.03220299 -295.61911302 -1.00490829 0.00243181 0.24D-03 0.17D-03 45.52 3 1 1 1.24150069 -1.00651750 -295.79258115 -0.00066668 -0.00060760 0.16D-05 0.26D-06 77.22 3 2 2 1.25523160 -1.03318944 -295.62009947 -0.00098645 -0.00089144 0.33D-05 0.44D-06 77.22 4 1 1 1.24154880 -1.00653616 -295.79259981 -0.00001866 0.00000606 0.99D-08 0.53D-08 108.76 4 2 2 1.25529877 -1.03321726 -295.62012729 -0.00002782 0.00002013 0.32D-07 0.10D-07 108.76 5 1 1 1.24155023 -1.00653663 -295.79260028 -0.00000047 -0.00000370 0.15D-09 0.33D-10 140.30 5 2 2 1.25530062 -1.03321790 -295.62012793 -0.00000064 -0.00000694 0.61D-09 0.77D-10 140.30 6 1 1 1.24155049 -1.00653670 -295.79260035 -0.00000008 0.00000005 0.20D-11 0.60D-12 172.89 6 2 2 1.25530101 -1.03321802 -295.62012804 -0.00000011 0.00000021 0.11D-10 0.17D-11 172.89 Energies without level shift correction: 6 1 1 1.24155049 -0.93407155 -295.72013520 6 2 2 1.25530101 -0.95662771 -295.54353774 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00422077 0.00187569 Space S -0.19011915 0.07207873 Space P -0.73973164 0.16759607 Energy contributions for state 2.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00473805 0.00254958 Space S -0.22615616 0.08937865 Space P -0.72573350 0.16337277 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.3% S 8.6% 6.5% P 0.2% 75.8% 0.8% Initialization: 2.3% Other: 1.4% Total CPU: 172.9 seconds ===================================== gnormi= 1.00187569 gnorms= 0.07207873 gnormp= 0.16759607 gnorm= 1.24155049 ecorri= -0.00422077 ecorrs= -0.19011915 ecorrp= -0.73973164 ecorr= -1.00653670 gnormi= 1.00254958 gnorms= 0.08937865 gnormp= 0.16337277 gnorm= 1.25530101 ecorri= -0.00473805 ecorrs= -0.22615616 ecorrp= -0.72573350 ecorr= -1.03321802 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9231799 0.0336353 222220222222220202 -0.0423693 0.8549639 222220220222220222 -0.0041858 -0.2092304 222220222222020222 -0.0228262 -0.2074456 22222/222\222/022\ 0.1892751 0.0106711 222220222222/2/2\\ -0.0404988 0.1850607 222220222022220222 -0.1765854 -0.0254231 222/2/2222222202\\ 0.0244658 -0.1569863 2222/0222\2222/22\ 0.1288400 0.0097816 222222222222200220 -0.1254157 -0.0039102 22222/222\22/202\2 -0.0043456 0.1174125 22222/22/222\2022\ -0.0155299 -0.1002009 222222222222200202 0.0053090 -0.0926992 222220222222222200 -0.0136135 -0.0894821 2222//2222222\\220 0.0808639 0.0038012 2222/\2222222/\220 0.0804706 0.0038777 22222/222\2222/20\ 0.0002674 0.0722616 222/2022\22222/22\ 0.0148724 0.0699694 222/20222/2222\2\2 -0.0004599 -0.0686439 2222//2222222\\202 -0.0035975 0.0643702 22222/222\2202/22\ 0.0021220 -0.0621142 22222/222/2222\20\ -0.0011547 0.0611472 222220222222022220 -0.0185142 0.0587788 222220222222200222 -0.0575224 -0.0065517 222/20222\2222/2\2 0.0013823 0.0567541 22222/222/222\022\ -0.0556172 -0.0076854 22222022//22\2\222 0.0025728 -0.0554002 2222/\2222222/\202 -0.0031391 0.0551414 2222202222222/\220 -0.0530625 0.0020375 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00187569 -0.00422077 0.20365987 Singles 0.07207873 -0.19011913 -0.40973711 Pairs 0.16759607 -0.00309912 -0.80045947 Total 1.24155049 -0.19743901 -1.00653670 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78606365 Nuclear energy 212.85767471 Kinetic energy 295.02758585 One electron energy -820.52482861 Two electron energy 311.87455355 Virial quotient -1.00259303 Correlation energy -1.00653670 !RSPT2 STATE 1.1 Energy -295.792600352322 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00254958 -0.00473805 1.02298315 Singles 0.08937865 -0.22615610 -0.48852566 Pairs 0.16337277 -0.72573347 -1.56767551 Total 1.25530101 -0.95662762 -1.03321802 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.58691003 Nuclear energy 212.85767471 Kinetic energy 294.81769098 One electron energy -820.61936444 Two electron energy 312.14156169 Virial quotient -1.00272181 Correlation energy -1.03321802 !RSPT2 STATE 2.1 Energy -295.620128042903 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT overlap <2.1||1.1> 0.000884057370 !RSPT expec <1.1|H|1.1> -295.612142317082 !RSPT trans <2.1|H|1.1> -0.260775989726 !RSPT expec <2.1|H|2.1> -295.420548939344 Correlation energy -1.02561837 !RSPT3 STATE 1.1 Energy -295.811682016124 Correlation energy -1.04646774 !RSPT3 STATE 2.1 Energy -295.633377761262 Norm of relaxed reference (orig): 1.00000000 1.00000000 Norm of relaxed reference (rot): 0.80544824 0.79661921 Mixing coefficients for state 1.1: 0.89746450 -0.00238877 Mixing coefficients for state 2.1: 0.00160855 0.89253382 !RSPT2 (rotated) STATE 1.1 Energy -295.720124236898 !RSPT3 (rotated) STATE 1.1 Energy -295.811679287939 Reference energy (rotated): -294.78606224 !RSPT2 (rotated) STATE 2.1 Energy -295.543544776671 !RSPT3 (rotated) STATE 2.1 Energy -295.633380102555 Reference energy (rotated): -294.58691067 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 1002 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 11 4.93 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 1446.97 1417.72 3.54 25.59 0.01 REAL TIME * 1466.89 SEC DISK USED * 3.17 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.633380102555 RS3 MULTI -295.63338010 -294.58691003 ********************************************************************************************************************************** Molpro calculation terminated