Working directory : /state/partition2/1196086/molpro.KI2ScOXRG2/ Global scratch directory : /state/partition2/1196086/molpro.KI2ScOXRG2/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196086/molpro.KI2ScOXRG2/ 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 ***,tetrazine, CASPT3(6,9)/aug-cc-pVTZ 1Ag and triplet 1B1u,2B1u calculation memory,2000,m file,2,tetra_sa3cas9_avtz_3b1u.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,6,4,4,1,5,2,3,2 closed,6,0,4,0,5,0,3,0 wf,42,1,0 wf,42,5,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,5,2} {RS3,shift=0.3 wf,42,5,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,5,2} {RS3,shift=0.3,ipea=0.25 wf,42,5,2 state,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * tetrazine, CASPT3(6,9)/aug-cc-pVTZ 1Ag and triplet 1B1u,2B1u calculati 64 bit serial version DATE: 23-Jan-22 TIME: 22:32:51 ********************************************************************************************************************************** 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 tetra_sa3cas9_avtz_3b1u.wfu assigned. Implementation=df Size= 19.59 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(2:3) = 0.00000000 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 3.70000000 _EHOMO = -0.41619490 _LUMO = 1.80000000 _ELUMO = 0.03523420 _ENERGY(1:3) = -294.79410300 -294.65074689 -294.59852359 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.85767471 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 15-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TETRAZINE/molpro.xml _PGROUP = D2h _TIME = 16:23:16 _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) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.18 SEC DISK USED * 31.07 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: 7.61 SEC, REAL TIME: 9.17 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.82 SEC, REAL TIME: 3.47 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 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 25.69 25.56 0.01 REAL TIME * 29.16 SEC DISK USED * 3.19 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: 18 ( 6 0 4 0 5 0 3 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 672 (1800 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=5 Number of states: 2 Number of CSFs: 858 (1140 determinants, 4536 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 1132 ( 0 closed/active, 896 closed/virtual, 0 active/active, 236 active/virtual ) Total number of variables: 5212 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 14 49 0 -294.68112449 -294.68112449 -0.00000000 0.00003972 0.00000001 0.00000002 0.15E-03 2.10 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.16E-07) Final energy: -294.68112449 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99921 2.1 2.00000 0.00000 1 1 s 1.00024 3.1 2.00000 0.00000 1 2 s 0.39732 3 2 s 0.77725 4.1 2.00000 0.00000 1 2 s 0.66273 3 2 s -0.30015 3 1 py -0.34735 3 1 pz 0.51375 7 1 s 0.34718 5.1 2.00000 0.00000 1 1 pz 0.53515 3 2 s 0.25101 3 1 py 0.55623 7 1 s 0.50026 7 3 s -0.28019 6.1 2.00000 0.00000 1 1 pz -0.36916 3 2 s 0.27862 3 1 pz 0.75937 7 1 s -0.56351 7 3 s 0.26984 1.2 1.00000 0.00000 1 1 px 0.43568 3 1 px 0.68551 2.2 1.00000 0.00000 1 1 px 0.87626 3 1 px -0.60172 3.2 1.00000 0.00000 1 1 px 0.35752 3 1 px 0.99674 3 3 px -0.84870 3 4 px -0.26430 4.2 1.00000 0.00000 1 1 px -1.15322 1 3 px 1.25038 1 4 px 0.40716 3 1 px 0.36422 3 3 px -0.46489 3 4 px -0.33980 1.3 2.00000 0.00000 3 1 s 0.99927 2.3 2.00000 0.00000 3 2 s 0.89152 3.3 2.00000 0.00000 1 1 py 0.57179 3 1 py -0.45098 3 1 pz 0.68475 4.3 2.00000 0.00000 3 1 py 0.73985 3 1 pz 0.53816 1.4 1.00000 0.00000 3 1 px 0.88486 1.5 2.00000 0.00000 3 1 s 0.99918 2.5 2.00000 0.00000 1 1 s 1.00066 3.5 2.00000 0.00000 1 2 s 0.69093 3 2 s 0.61997 4.5 2.00000 0.00000 1 2 s 0.28201 1 1 pz 0.64042 3 2 s -0.39888 7 1 s 0.78395 7 3 s -0.44199 5.5 2.00000 0.00000 1 2 s -0.39151 1 1 pz 0.29743 3 2 s 0.55055 3 4 s 0.32194 3 5 s 0.60588 3 1 py 0.71122 1.6 1.00000 0.00000 1 1 px 0.71577 3 1 px 0.55470 2.6 1.00000 0.00000 1 1 px -0.75075 3 1 px 1.07230 1.7 2.00000 0.00000 3 1 s 0.99833 2.7 2.00000 0.00000 1 1 py 0.50841 3 2 s 0.80484 3 1 pz 0.30028 3 3 pz -0.28344 3.7 2.00000 0.00000 1 1 py -0.47727 3 2 s 0.38058 3 5 s 0.34012 3 1 py 0.87922 1.8 1.00000 0.00000 3 1 px 1.06066 2.8 1.00000 0.00000 1 2 d2- 0.40276 1 3 d2- 0.25862 3 1 px -1.11231 3 3 px 0.86284 3 4 px 0.29353 CI Coefficients of symmetry 1 ============================= 2000 2 20 00 0.92472016 2000 0 20 20 -0.17212041 2200 2 00 00 -0.13665886 2b00 a b0 a0 0.10788155 2a00 b a0 b0 0.10788155 2a00 b b0 a0 -0.08093976 2b00 a a0 b0 -0.08093976 b000 a 2b a0 0.07657690 a000 b 2a b0 0.07657690 ab00 2 ba 00 -0.06683582 ba00 2 ab 00 -0.06683582 2000 2 00 20 -0.06262646 b000 a 2a b0 -0.05514296 a000 b 2b a0 -0.05514296 Energy: -294.79410307 CI Coefficients of symmetry 5 ============================= 2000 a 20 a0 0.73818016 -0.53050814 2a00 2 a0 00 0.55230739 0.71815676 a000 2 2a 00 0.19804877 0.02450536 aa00 b 20 a0 -0.02131922 0.17616469 2000 a aa b0 0.02342883 -0.17091809 2a00 0 a0 20 -0.12548894 -0.08131650 2200 a 00 a0 -0.12512261 0.01424918 2000 a ba a0 -0.08454477 0.12448669 ab00 a 20 a0 0.07612315 -0.11944686 2a00 2 0a 00 -0.03298782 -0.11451353 a200 2 a0 00 0.02464474 0.11390113 ba00 a 20 a0 0.00079969 -0.10590021 2000 a ab a0 -0.01217084 0.09150950 ba00 a ab a0 -0.08114120 -0.01978387 ab00 a ba a0 -0.07714128 0.05436055 a000 0 2a 20 -0.07478998 -0.01415164 2000 b aa a0 0.07328677 -0.04507810 0a00 2 a0 20 -0.03540137 -0.07113372 aa00 b aa b0 -0.06884691 -0.04334349 a000 2 a0 20 -0.06241039 -0.06264184 2a00 0 2a 00 0.04766919 0.06109196 a200 2 0a 00 -0.05941512 -0.04050907 aa00 a 20 b0 -0.05560362 0.04918237 2a00 0 a2 00 -0.02861430 -0.05446859 aa00 b ab a0 0.03328652 0.05396450 ba00 a aa b0 0.03274492 0.05342487 2000 a 02 a0 -0.04538740 0.05161691 Energy: -294.65074682 -294.59852359 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.794103074519 Nuclear energy 212.85767471 Kinetic energy 294.43257145 One electron energy -821.11368484 Two electron energy 313.46190706 Virial ratio 2.00122789 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.5 ===================== !MCSCF STATE 1.5 Energy -294.650746817126 Nuclear energy 212.85767471 Kinetic energy 294.88696877 One electron energy -820.90871912 Two electron energy 313.40029759 Virial ratio 1.99919894 !MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.5 ===================== !MCSCF STATE 2.5 Energy -294.598523588632 Nuclear energy 212.85767471 Kinetic energy 294.78082023 One electron energy -820.67423342 Two electron energy 313.21803512 Virial ratio 1.99938159 !MCSCF STATE 2.5 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 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.64512 3 1 s 0.99921 2.1 2.00000 -11.32054 1 1 s 1.00024 3.1 2.00000 -1.43505 1 2 s 0.39732 3 2 s 0.77725 4.1 2.00000 -0.95476 1 2 s 0.66273 3 2 s -0.30015 3 1 py -0.34735 3 1 pz 0.51375 7 1 s 0.34718 5.1 2.00000 -0.74578 1 1 pz 0.53515 3 2 s 0.25101 3 1 py 0.55623 7 1 s 0.50026 7 3 s -0.28019 6.1 2.00000 -0.52059 1 1 pz -0.36916 3 2 s 0.27862 3 1 pz 0.75937 7 1 s -0.56351 7 3 s 0.26984 1.2 1.90571 -0.61482 1 1 px 0.42700 3 1 px 0.67534 2.2 0.38551 0.03694 1 1 px 0.71693 3 1 px -0.51575 3.2 0.00518 0.52555 1 1 px 1.10080 1 3 px -0.83051 3 1 px 0.46256 3 3 px -0.32596 4.2 0.00859 0.71989 1 1 px -0.71225 1 3 px 0.90452 1 4 px 0.41932 3 1 px 1.01098 3 3 px -0.90234 3 4 px -0.41699 1.3 2.00000 -15.64515 3 1 s 0.99927 2.3 2.00000 -1.33093 3 2 s 0.89152 3.3 2.00000 -0.78473 1 1 py 0.57179 3 1 py -0.45098 3 1 pz 0.68475 4.3 2.00000 -0.55990 3 1 py 0.73985 3 1 pz 0.53816 1.4 1.57992 -0.44154 3 1 px 0.88486 1.5 2.00000 -15.64430 3 1 s 0.99918 2.5 2.00000 -11.32056 1 1 s 1.00066 3.5 2.00000 -1.18295 1 2 s 0.69093 3 2 s 0.61997 4.5 2.00000 -0.69222 1 2 s 0.28201 1 1 pz 0.64042 3 2 s -0.39888 7 1 s 0.78395 7 3 s -0.44199 5.5 2.00000 -0.52810 1 2 s -0.39151 1 1 pz 0.29743 3 2 s 0.55055 3 4 s 0.32194 3 5 s 0.60588 3 1 py 0.71122 1.6 1.59924 -0.38413 1 1 px 0.71207 3 1 px 0.55997 2.6 0.08967 0.31020 1 1 px -0.75427 3 1 px 1.06956 1.7 2.00000 -15.64431 3 1 s 0.99833 2.7 2.00000 -1.02045 1 1 py 0.50841 3 2 s 0.80484 3 1 pz 0.30028 3 3 pz -0.28344 3.7 2.00000 -0.41309 1 1 py -0.47727 3 2 s 0.38058 3 5 s 0.34012 3 1 py 0.87922 1.8 0.41896 -0.01538 3 1 px 0.92962 2.8 0.00723 0.90751 1 2 d2- 0.39485 1 3 d2- 0.25555 3 1 px -1.22394 3 3 px 0.84691 3 4 px 0.28370 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 ============================= 2000 2 20 00 0.92461911 2000 0 20 20 -0.16689861 2200 2 00 00 -0.12896720 2b00 a b0 a0 0.10393163 2a00 b a0 b0 0.10393163 2a00 b b0 a0 -0.07950173 2b00 a a0 b0 -0.07950173 b000 a 2b a0 0.07516533 a000 b 2a b0 0.07516533 ab00 2 ba 00 -0.06479144 ba00 2 ab 00 -0.06479144 2000 2 00 20 -0.06338640 b000 a 2a b0 -0.05364767 a000 b 2b a0 -0.05364767 Energy: -294.79410307 CI Coefficients of symmetry 5 ============================= 2000 a 20 a0 0.73477463 -0.53083237 2a00 2 a0 00 0.54687234 0.71482130 a000 2 2a 00 0.19796084 0.02458517 aa00 b 20 a0 -0.02062028 0.17347688 2000 a aa b0 0.02302049 -0.16946334 2000 a ba a0 -0.08093199 0.12118464 2a00 0 a0 20 -0.12065238 -0.07853144 2200 a 00 a0 -0.11825986 0.01204967 ab00 a 20 a0 0.07524390 -0.11694263 2a00 2 0a 00 -0.03585539 -0.11656959 a200 2 a0 00 0.02203808 0.10738351 ba00 a 20 a0 -0.00114822 -0.10295742 2000 a ab a0 -0.01565831 0.09225017 ba00 a ab a0 -0.07856493 -0.01925106 ab00 a ba a0 -0.07392851 0.05203754 2000 b aa a0 0.07356982 -0.04397147 a000 0 2a 20 -0.07259245 -0.01375266 2000 a 20 0a -0.07244851 0.02795103 200a 2 a0 00 -0.07215313 -0.04803373 0a00 2 a0 20 -0.03365695 -0.06859626 aa00 b aa b0 -0.06655654 -0.04215490 a000 2 a0 20 -0.06134665 -0.05899896 2a00 0 2a 00 0.04784825 0.06070932 20a0 2 a0 00 0.02650674 0.05899814 a200 2 0a 00 -0.05652191 -0.03941740 2a00 0 a2 00 -0.02805211 -0.05365454 aa00 a 20 b0 -0.05347540 0.04642316 ba00 a aa b0 0.03162597 0.05167267 2000 a 02 a0 -0.04537455 0.05143947 aa00 b ab a0 0.03224189 0.05141785 Energy: -294.65074682 -294.59852359 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 979.97 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 29.24 3.55 25.56 0.01 REAL TIME * 33.12 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 426 conf 672 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 172722 conf 1022586 CSFs N-2 el internal: 44034 conf 347394 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: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.22 sec, npass= 1 Memory used: 3.24 MW Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.79410307 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 27478790 Number of doubly external configurations: 2408986 Total number of contracted configurations: 30116956 Total number of uncontracted configurations: 2041683472 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.79D-02 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34707432 Zeroth-order valence energy: -23.15367756 Zeroth-order total energy: -158.64307718 First-order energy: -136.15102590 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.72 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4534217 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 1.08228809 -0.02468643 -294.81878950 -0.02468643 -0.92220020 0.82D-01 0.16D+00 84.24 2 1 1 1.24174630 -0.99773568 -295.79183876 -0.97304926 0.00209370 0.13D-03 0.28D-03 119.81 3 1 1 1.24115064 -0.99886902 -295.79297209 -0.00113333 -0.00099718 0.70D-05 0.17D-05 155.12 4 1 1 1.24125300 -0.99892313 -295.79302620 -0.00005411 0.00004906 0.59D-07 0.16D-06 190.30 5 1 1 1.24125311 -0.99892378 -295.79302685 -0.00000065 -0.00001918 0.64D-08 0.17D-08 225.40 6 1 1 1.24125496 -0.99892435 -295.79302743 -0.00000058 0.00000119 0.81D-10 0.19D-09 260.34 Energies without level shift correction: 6 1 1 1.24125496 -0.92654786 -295.72065094 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00930742 0.00432808 Space S -0.21791803 0.08102391 Space P -0.69932241 0.15590297 ===================================== Analysis of CPU times by interactions ===================================== I S P I 27.2% S 18.3% 11.4% P 0.1% 36.9% 0.1% Initialization: 3.3% Other: 2.7% Total CPU: 260.3 seconds ===================================== gnormi= 1.00432808 gnorms= 0.08102391 gnormp= 0.15590297 gnorm= 1.24125496 ecorri= -0.00930742 ecorrs= -0.21791803 ecorrp= -0.69932241 ecorr= -0.99892435 Reference coefficients greater than 0.0500000 ============================================= 222220002222222202200 0.9246191 22222/00222\222/022\0 0.1834337 222220002220222202220 -0.1668983 222222002222222002200 -0.1289669 2222/000222\2222/22\0 0.1288133 2222/\002222222/\2200 0.0847434 2222//002222222\\2200 0.0776641 222220002222222002220 -0.0633855 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 0.00432808 -0.00930742 0.97885473 Singles 0.08102391 -0.21791790 -0.46988088 Pairs 0.15590297 -0.69932191 -1.50789820 Total 1.24125496 -0.92654722 -0.99892435 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79410307 Nuclear energy 212.85767471 Kinetic energy 295.01759206 One electron energy -820.55775710 Two electron energy 311.90705496 Virial quotient -1.00262844 Correlation energy -0.99892435 !RSPT2 STATE 1.1 Energy -295.793027426103 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 !RSPT expec <1.1|H|1.1> -295.605822431052 Correlation energy -1.00755044 !RSPT3 STATE 1.1 Energy -295.801653512951 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 979.97 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 5671.91 5642.67 3.55 25.56 0.01 REAL TIME * 5689.15 SEC DISK USED * 3.19 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: 5 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 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: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.65074682 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 51155505 Number of doubly external configurations: 2408986 Total number of contracted configurations: 53962933 Total number of uncontracted configurations: 3934707632 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.98D-02 FXMAX= 0.23D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34707432 Zeroth-order valence energy: -22.57593476 Zeroth-order total energy: -158.06533438 First-order energy: -136.58541244 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5594753 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 1.07835436 -0.02350631 -294.67425313 -0.02350631 -0.90989372 0.78D-01 0.16D+00 155.05 2 1 1 1.23958384 -0.98321966 -295.63396647 -0.95971335 0.00200814 0.16D-03 0.36D-03 216.25 3 1 1 1.23901660 -0.98457718 -295.63532400 -0.00135753 -0.00118829 0.12D-04 0.26D-05 276.97 4 1 1 1.23913715 -0.98464693 -295.63539375 -0.00006975 0.00006072 0.11D-06 0.34D-06 337.45 5 1 1 1.23914041 -0.98464900 -295.63539582 -0.00000207 -0.00002835 0.18D-07 0.39D-08 397.80 6 1 1 1.23914307 -0.98464985 -295.63539667 -0.00000085 0.00000175 0.24D-09 0.75D-09 457.87 7 1 1 1.23914341 -0.98464995 -295.63539677 -0.00000010 -0.00000095 0.51D-10 0.12D-10 517.95 Energies without level shift correction: 7 1 1 1.23914341 -0.91290693 -295.56365375 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00813778 0.00382822 Space S -0.20124943 0.07710986 Space P -0.70351972 0.15820533 ===================================== Analysis of CPU times by interactions ===================================== I S P I 26.6% S 17.4% 23.3% P 0.1% 28.6% 0.1% Initialization: 1.8% Other: 2.3% Total CPU: 518.0 seconds ===================================== gnormi= 1.00382822 gnorms= 0.07710986 gnormp= 0.15820533 gnorm= 1.23914341 ecorri= -0.00813778 ecorrs= -0.20124943 ecorrp= -0.70351972 ecorr= -0.98464995 Reference coefficients greater than 0.0500000 ============================================= 22222000222/2222022/0 0.7347726 22222/002222222/02200 0.5468751 2222/00022222222/2200 0.1979611 22222/002220222/02220 -0.1206529 22222200222/2220022/0 -0.1182599 22222000222/222\/22/0 -0.1092486 2222//00222\222//22\0 -0.0890456 2222/00022202222/2220 -0.0725926 22222000222/22220220/ -0.0724485 2222200/2222222/02200 -0.0721534 2222/\00222/222/\22/0 0.0691515 2222//00222/2222022\0 -0.0617477 2222/0002222222/02220 -0.0613469 2222//00222/222\\22/0 0.0591070 2222/20022222220/2200 -0.0565221 2222//00222\222\/22/0 0.0540323 2222/\00222/2222022/0 0.0540172 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00382822 -0.00813778 0.96709540 Singles 0.07710986 -0.20124945 -0.43413024 Pairs 0.15820533 -0.70351976 -1.51761512 Total 1.23914341 -0.91290699 -0.98464995 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.65074682 Nuclear energy 212.85767471 Kinetic energy 295.49700438 One electron energy -820.45239970 Two electron energy 311.95932823 Virial quotient -1.00046834 Correlation energy -0.98464995 !RSPT2 STATE 1.5 Energy -295.635396769252 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -295.450694430830 Correlation energy -0.99124992 !RSPT3 STATE 1.5 Energy -295.641996741262 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 979.97 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 13636.28 7964.36 5642.67 3.55 25.56 0.01 REAL TIME * 13677.55 SEC DISK USED * 3.19 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: 5 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 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: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -294.59852359 1 -294.65074682 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.94D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 51155505 Number of doubly external configurations: 2408986 Total number of contracted configurations: 53962933 Total number of uncontracted configurations: 3934707632 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.23D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34707432 Zeroth-order valence energy: -22.65991869 Zeroth-order total energy: -158.14931831 First-order energy: -136.44920528 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5594753 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 1.08950598 -0.02685179 -294.62537538 -0.02685179 -0.92714328 0.90D-01 0.16D+00 332.95 2 1 2 1.25205956 -1.00631276 -295.60483635 -0.97946097 0.00167127 0.16D-03 0.37D-03 394.45 3 1 2 1.25197057 -1.00782729 -295.60635088 -0.00151452 -0.00120087 0.12D-04 0.25D-05 455.71 4 1 2 1.25209258 -1.00789740 -295.60642099 -0.00007011 0.00005293 0.10D-06 0.36D-06 516.87 5 1 2 1.25209909 -1.00790047 -295.60642405 -0.00000307 -0.00002837 0.21D-07 0.35D-08 577.54 6 1 2 1.25210187 -1.00790135 -295.60642494 -0.00000089 0.00000146 0.21D-09 0.93D-09 637.98 7 1 2 1.25210240 -1.00790151 -295.60642510 -0.00000016 -0.00000097 0.72D-10 0.10D-10 698.27 Energies without level shift correction: 7 1 2 1.25210240 -0.93227079 -295.53079438 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00908695 0.00459058 Space S -0.21856927 0.08860126 Space P -0.70461457 0.15891056 ===================================== Analysis of CPU times by interactions ===================================== I S P I 45.2% S 13.0% 17.4% P 0.0% 21.3% 0.0% Initialization: 1.3% Other: 1.7% Total CPU: 698.3 seconds ===================================== gnormi= 1.00459058 gnorms= 0.08860126 gnormp= 0.15891056 gnorm= 1.25210240 ecorri= -0.00908695 ecorrs= -0.21856927 ecorrp= -0.70461457 ecorr= -1.00790151 Reference coefficients greater than 0.0500000 ============================================= 22222/002222222/02200 0.7148214 22222000222/2222022/0 -0.5308323 2222//00222\2222022/0 0.2314169 22222000222/222//22\0 -0.1956790 22222000222/222\/22/0 0.1167815 22222/0022222220/2200 -0.1165704 2222/2002222222/02200 0.1073844 22222/002220222/02220 -0.0785307 22220/002222222/02220 -0.0685968 2222//00222\222//22\0 -0.0642080 22222/0022202222/2200 0.0607104 2222/0002222222/02220 -0.0589995 222220/02222222/02200 0.0589982 2222//00222/222\\22/0 -0.0565739 22222/002220222/22200 -0.0536552 2222//00222/2222022\0 0.0536040 22222000222/2220222/0 0.0514387 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00459058 -0.00908695 0.98825330 Singles 0.08860126 -0.21856928 -0.47260154 Pairs 0.15891056 -0.70461460 -1.52355327 Total 1.25210240 -0.93227083 -1.00790151 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.59852359 Nuclear energy 212.85767471 Kinetic energy 295.43147073 One electron energy -820.27404838 Two electron energy 311.80994858 Virial quotient -1.00059220 Correlation energy -1.00790151 !RSPT2 STATE 2.5 Energy -295.606425095686 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -295.401179819659 Correlation energy -1.00500789 !RSPT3 STATE 2.5 Energy -295.603531482978 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 979.97 500 700 610 900 950 970 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 19.59 500 610 700 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 * 21769.11 8132.83 7964.36 5642.67 3.55 25.56 0.01 REAL TIME * 21835.14 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 426 conf 672 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 172722 conf 1022586 CSFs N-2 el internal: 44034 conf 347394 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: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 ) 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.79410307 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 27478790 Number of doubly external configurations: 2408986 Total number of contracted configurations: 30116956 Total number of uncontracted configurations: 2041683472 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.79D-02 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34707432 Zeroth-order valence energy: -15.79653695 Zeroth-order total energy: -151.28593657 First-order energy: -143.50816651 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.57 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4534217 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 1.07743139 -0.02322942 -294.81733249 -0.02322942 -0.91585840 0.77D-01 0.16D+00 79.48 2 1 1 1.23593850 -0.98953278 -295.78363585 -0.96630336 0.00205332 0.12D-03 0.27D-03 114.36 3 1 1 1.23533422 -0.99061306 -295.78471614 -0.00108029 -0.00095761 0.64D-05 0.16D-05 149.02 4 1 1 1.23543308 -0.99066466 -295.78476773 -0.00005160 0.00004681 0.53D-07 0.14D-06 183.59 5 1 1 1.23543244 -0.99066502 -295.78476810 -0.00000036 -0.00001788 0.52D-08 0.15D-08 218.11 6 1 1 1.23543421 -0.99066557 -295.78476865 -0.00000055 0.00000109 0.66D-10 0.15D-09 252.52 Energies without level shift correction: 6 1 1 1.23543421 -0.92003531 -295.71413838 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00903391 0.00401425 Space S -0.21287061 0.07623406 Space P -0.69813078 0.15518590 ===================================== Analysis of CPU times by interactions ===================================== I S P I 26.9% S 18.5% 11.5% P 0.1% 37.5% 0.1% Initialization: 2.7% Other: 2.7% Total CPU: 252.5 seconds ===================================== gnormi= 1.00401425 gnorms= 0.07623406 gnormp= 0.15518590 gnorm= 1.23543421 ecorri= -0.00903391 ecorrs= -0.21287061 ecorrp= -0.69813078 ecorr= -0.99066557 Reference coefficients greater than 0.0500000 ============================================= 222220002222222202200 0.9246191 22222/00222\222/022\0 0.1834337 222220002220222202220 -0.1668983 222222002222222002200 -0.1289669 2222/000222\2222/22\0 0.1288133 2222/\002222222/\2200 0.0847434 2222//002222222\\2200 0.0776641 222220002222222002220 -0.0633855 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 0.00401425 -0.00903391 0.97121008 Singles 0.07623406 -0.21287048 -0.45842485 Pairs 0.15518590 -0.69813034 -1.50345080 Total 1.23543421 -0.92003473 -0.99066557 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79410307 Nuclear energy 212.85767471 Kinetic energy 295.01684907 One electron energy -820.57466015 Two electron energy 311.93221680 Virial quotient -1.00260297 Correlation energy -0.99066557 !RSPT2 STATE 1.1 Energy -295.784768646068 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 !RSPT expec <1.1|H|1.1> -295.610038694610 Correlation energy -1.00803455 !RSPT3 STATE 1.1 Energy -295.802137628216 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 979.97 500 700 610 900 950 970 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 19.59 500 610 700 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 * 27322.02 5552.91 8132.83 7964.36 5642.67 3.55 25.56 0.01 REAL TIME * 27400.09 SEC DISK USED * 3.19 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: 5 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 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: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.65074682 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 51155505 Number of doubly external configurations: 2408986 Total number of contracted configurations: 53962933 Total number of uncontracted configurations: 3934707632 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.98D-02 FXMAX= 0.23D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34707432 Zeroth-order valence energy: -15.51618276 Zeroth-order total energy: -151.00558237 First-order energy: -143.64516444 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5594753 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 1.06865299 -0.02059590 -294.67134271 -0.02059590 -0.89590821 0.69D-01 0.16D+00 155.50 2 1 1 1.22740910 -0.96555888 -295.61630570 -0.94496299 0.00192907 0.14D-03 0.30D-03 216.73 3 1 1 1.22681028 -0.96675584 -295.61750266 -0.00119696 -0.00105844 0.85D-05 0.21D-05 277.52 4 1 1 1.22692154 -0.96681658 -295.61756340 -0.00006074 0.00005210 0.74D-07 0.22D-06 338.03 5 1 1 1.22692137 -0.96681731 -295.61756412 -0.00000073 -0.00002267 0.92D-08 0.22D-08 398.46 6 1 1 1.22692362 -0.96681801 -295.61756483 -0.00000071 0.00000133 0.10D-09 0.31D-09 458.71 Energies without level shift correction: 6 1 1 1.22692362 -0.89874093 -295.54948774 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00768738 0.00334468 Space S -0.19120682 0.06752476 Space P -0.69984673 0.15605418 ===================================== Analysis of CPU times by interactions ===================================== I S P I 30.1% S 16.7% 21.9% P 0.1% 26.9% 0.1% Initialization: 2.1% Other: 2.2% Total CPU: 458.7 seconds ===================================== gnormi= 1.00334468 gnorms= 0.06752476 gnormp= 0.15605418 gnorm= 1.22692362 ecorri= -0.00768738 ecorrs= -0.19120682 ecorrp= -0.69984673 ecorr= -0.96681801 Reference coefficients greater than 0.0500000 ============================================= 22222000222/2222022/0 0.7347726 22222/002222222/02200 0.5468751 2222/00022222222/2200 0.1979611 22222/002220222/02220 -0.1206529 22222200222/2220022/0 -0.1182599 22222000222/222\/22/0 -0.1092486 2222//00222\222//22\0 -0.0890456 2222/00022202222/2220 -0.0725926 22222000222/22220220/ -0.0724485 2222200/2222222/02200 -0.0721534 2222/\00222/222/\22/0 0.0691515 2222//00222/2222022\0 -0.0617477 2222/0002222222/02220 -0.0613469 2222//00222/222\\22/0 0.0591070 2222/20022222220/2200 -0.0565221 2222//00222\222\/22/0 0.0540323 2222/\00222/2222022/0 0.0540172 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00334468 -0.00768737 0.95027779 Singles 0.06752476 -0.19120665 -0.41138021 Pairs 0.15605418 -0.69984609 -1.50571560 Total 1.22692362 -0.89874011 -0.96681801 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.65074682 Nuclear energy 212.85767471 Kinetic energy 295.48389690 One electron energy -820.45494959 Two electron energy 311.97971005 Virial quotient -1.00045237 Correlation energy -0.96681801 !RSPT2 STATE 1.5 Energy -295.617564831479 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -295.457589729725 Correlation energy -0.98993431 !RSPT3 STATE 1.5 Energy -295.640681130493 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 979.97 500 700 610 900 950 970 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 19.59 500 610 700 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 * 35218.79 7896.77 5552.91 8132.83 7964.36 5642.67 3.55 25.56 0.01 REAL TIME * 35317.89 SEC DISK USED * 3.19 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: 5 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 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: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -294.59852359 1 -294.65074682 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.94D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 51155505 Number of doubly external configurations: 2408986 Total number of contracted configurations: 53962933 Total number of uncontracted configurations: 3934707632 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.23D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34707432 Zeroth-order valence energy: -15.61994069 Zeroth-order total energy: -151.10934031 First-order energy: -143.48918328 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5594753 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 1.07625505 -0.02287651 -294.62140010 -0.02287651 -0.91002147 0.76D-01 0.16D+00 332.90 2 1 2 1.23573276 -0.98404792 -295.58257151 -0.96117141 0.00163977 0.13D-03 0.31D-03 394.13 3 1 2 1.23557506 -0.98537916 -295.58390275 -0.00133123 -0.00106180 0.85D-05 0.19D-05 454.82 4 1 2 1.23568582 -0.98543935 -295.58396294 -0.00006019 0.00004571 0.67D-07 0.22D-06 515.24 5 1 2 1.23568764 -0.98544066 -295.58396425 -0.00000131 -0.00002240 0.95D-08 0.20D-08 575.71 6 1 2 1.23568992 -0.98544138 -295.58396497 -0.00000072 0.00000112 0.94D-10 0.33D-09 635.77 7 1 2 1.23569012 -0.98544143 -295.58396502 -0.00000006 -0.00000065 0.18D-10 0.36D-11 695.89 Energies without level shift correction: 7 1 2 1.23569012 -0.91473440 -295.51325799 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00846914 0.00382986 Space S -0.20564262 0.07537577 Space P -0.70062264 0.15648449 ===================================== Analysis of CPU times by interactions ===================================== I S P I 45.3% S 12.9% 17.3% P 0.0% 21.3% 0.0% Initialization: 1.4% Other: 1.7% Total CPU: 695.9 seconds ===================================== gnormi= 1.00382986 gnorms= 0.07537577 gnormp= 0.15648449 gnorm= 1.23569012 ecorri= -0.00846914 ecorrs= -0.20564262 ecorrp= -0.70062264 ecorr= -0.98544143 Reference coefficients greater than 0.0500000 ============================================= 22222/002222222/02200 0.7148214 22222000222/2222022/0 -0.5308323 2222//00222\2222022/0 0.2314169 22222000222/222//22\0 -0.1956790 22222000222/222\/22/0 0.1167815 22222/0022222220/2200 -0.1165704 2222/2002222222/02200 0.1073844 22222/002220222/02220 -0.0785307 22220/002222222/02220 -0.0685968 2222//00222\222//22\0 -0.0642080 22222/0022202222/2200 0.0607104 2222/0002222222/02220 -0.0589995 222220/02222222/02200 0.0589982 2222//00222/222\\22/0 -0.0565739 22222/002220222/22200 -0.0536552 2222//00222/2222022\0 0.0536040 22222000222/2220222/0 0.0514387 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00382986 -0.00846914 0.96719390 Singles 0.07537577 -0.20564263 -0.44307673 Pairs 0.15648449 -0.70062266 -1.50955860 Total 1.23569012 -0.91473443 -0.98544143 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.59852359 Nuclear energy 212.85767471 Kinetic energy 295.41408994 One electron energy -820.26902306 Two electron energy 311.82738333 Virial quotient -1.00057504 Correlation energy -0.98544143 !RSPT2 STATE 2.5 Energy -295.583965023293 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -295.410911675489 Correlation energy -1.00386000 !RSPT3 STATE 2.5 Energy -295.602383591934 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 979.97 500 700 610 900 950 970 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 19.59 500 610 700 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 * 43423.31 8204.52 7896.77 5552.91 8132.83 7964.36 5642.67 3.55 25.56 0.01 REAL TIME * 43546.53 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.602383591934 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -295.60238359 -295.64068113 -295.80213763 -295.60353148 -295.64199674 -295.80165351 -294.59852359 ********************************************************************************************************************************** Molpro calculation terminated