Working directory : /state/partition2/1196028/molpro.mIyi1HUI62/ Global scratch directory : /state/partition2/1196028/molpro.mIyi1HUI62/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196028/molpro.mIyi1HUI62/ 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(14,10)/aug-cc-pVTZ 1Ag, triplet 1B2g calculation memory,2000,m file,2,tetra_sa2cas10_avtz_3b2g.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 wf,42,6,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,6,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,6,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.07 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(14,10)/aug-cc-pVTZ 1Ag, triplet 1B2g calculation 64 bit serial version DATE: 22-Jan-22 TIME: 22:58:40 ********************************************************************************************************************************** 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_sa2cas10_avtz_3b2g.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) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 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(1:2) = -294.79113927 -294.60131703 _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(1:2) = -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 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 * 0.11 0.00 REAL TIME * 0.44 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: 7.67 SEC, REAL TIME: 9.21 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.72 SEC, REAL TIME: 3.37 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 * 25.14 25.02 0.00 REAL TIME * 28.85 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: 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: 1 Number of CSFs: 670 (1824 determinants, 14400 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Triplet Space symmetry=6 Number of states: 1 Number of CSFs: 870 (1182 determinants, 9450 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: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual ) Total number of variables: 4080 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 8 45 0 -294.69622815 -294.69622815 -0.00000000 0.00002356 0.00000001 0.00000007 0.19E-06 1.97 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.23E-07) Final energy: -294.69622815 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99925 2.1 2.00000 0.00000 1 1 s 1.00032 3.1 2.00000 0.00000 1 2 s 0.39382 3 2 s 0.78583 4.1 2.00000 0.00000 1 2 s 0.65519 3 1 py -0.26706 3 1 pz 0.57831 7 1 s 0.36070 5.1 2.00000 0.00000 1 1 pz 0.64663 3 1 py 0.33210 3 1 pz -0.38405 7 1 s 0.72068 7 3 s -0.38166 6.1 1.00000 0.00000 3 2 s 0.39380 3 1 py 0.54254 3 1 pz 0.61301 1.2 1.00000 0.00000 1 1 px 0.45077 3 1 px 0.68054 2.2 1.00000 0.00000 1 1 px 0.88729 3 1 px -0.70346 1.3 2.00000 0.00000 3 1 s 0.99928 2.3 2.00000 0.00000 3 2 s 0.89240 3.3 2.00000 0.00000 1 1 py 0.56806 3 1 py -0.42759 3 1 pz 0.70164 4.3 1.00000 0.00000 3 1 py 0.75764 3 1 pz 0.52093 1.4 1.00000 0.00000 3 1 px 0.87818 1.5 2.00000 0.00000 3 1 s 0.99920 2.5 2.00000 0.00000 1 1 s 1.00074 3.5 2.00000 0.00000 1 2 s 0.69874 3 2 s 0.60846 4.5 2.00000 0.00000 1 1 pz 0.66375 3 2 s -0.35250 7 1 s 0.78570 7 3 s -0.45160 5.5 1.00000 0.00000 1 2 s -0.40210 3 2 s 0.59566 3 4 s 0.33067 3 5 s 0.59238 3 1 py 0.69540 1.6 1.00000 0.00000 1 1 px 0.68482 3 1 px 0.57934 2.6 1.00000 0.00000 1 1 px -0.75761 3 1 px 1.06472 1.7 2.00000 0.00000 3 1 s 0.99837 2.7 2.00000 0.00000 1 1 py 0.54981 3 2 s 0.76678 3 1 pz 0.28719 3 1 py -0.27145 3 3 pz -0.28328 3.7 1.00000 0.00000 1 1 py -0.42999 3 2 s 0.45714 3 5 s 0.33781 3 1 py 0.85712 1.8 1.00000 0.00000 3 1 px 1.05868 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92216660 2 20 2 0 2 20 2 2 -0.17703275 2 22 2 2 2 00 2 0 -0.13417519 2 2b 2 a 2 b0 2 a 0.11292030 2 2a 2 b 2 a0 2 b 0.11292030 2 2a 2 b 2 b0 2 a -0.08063865 2 2b 2 a 2 a0 2 b -0.08063865 2 b0 2 a 2 2b 2 a 0.07596606 2 a0 2 b 2 2a 2 b 0.07596606 2 ba 2 2 2 ab 2 0 -0.06633433 2 ab 2 2 2 ba 2 0 -0.06633433 2 b0 2 a 2 2a 2 b -0.05454974 2 a0 2 b 2 2b 2 a -0.05454974 2 20 2 2 2 00 2 2 -0.05409599 Energy: -294.79113927 CI Coefficients of symmetry 6 ============================= 2 20 a 2 2 20 2 a 0.74052315 2 2a 2 2 a 20 2 0 0.34229535 2 20 2 a 2 20 a 2 0.33209361 a 20 2 2 2 2a 2 0 0.18103745 2 2a 2 2 2 a0 a b -0.17714770 2 2a 2 2 2 b0 a a 0.11909410 a 2b 2 a 2 20 2 a 0.09784216 2 22 a 2 2 00 2 a -0.09221878 2 2b 2 2 2 a0 a a 0.08099932 2 2a a b 2 a0 2 2 0.07306635 2 2a 2 0 a 20 2 2 -0.07258879 2 a0 2 2 2 2a a b -0.07149324 2 20 2 a a 2b 2 a -0.07079315 2 20 2 b a 2a 2 a 0.06958621 a 20 2 2 2 a0 2 2 -0.06831776 a 2a 2 b 2 20 2 a -0.05772135 2 a0 2 2 2 2b a a 0.05527396 2 22 2 a 2 00 a 2 -0.05406697 a 2a 2 a 2 20 2 b -0.05234912 2 2b a a 2 a0 2 2 -0.05137880 2 a0 a b 2 2a 2 2 0.05099016 2 20 a 2 2 aa 2 b 0.05050345 2 ab a 2 2 ba 2 a -0.05017835 Energy: -294.60131703 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.791139268072 Nuclear energy 212.85767471 Kinetic energy 294.36964611 One electron energy -820.91572725 Two electron energy 313.26691328 Virial ratio 2.00143185 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.6 ===================== !MCSCF STATE 1.6 Energy -294.601317033122 Nuclear energy 212.85767471 Kinetic energy 294.71519903 One electron energy -821.12534347 Two electron energy 313.66635173 Virial ratio 1.99961359 !MCSCF STATE 1.6 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 -15.64433 3 1 s 0.99925 2.1 2.00000 -11.32135 1 1 s 1.00032 3.1 2.00000 -1.43043 1 2 s 0.39382 3 2 s 0.78583 4.1 2.00000 -0.94694 1 2 s 0.65519 3 1 py -0.26706 3 1 pz 0.57831 7 1 s 0.36070 5.1 2.00000 -0.66332 1 1 pz 0.64663 3 1 py 0.33210 3 1 pz -0.38405 7 1 s 0.72068 7 3 s -0.38166 6.1 1.96453 -0.58087 3 2 s 0.39380 3 1 py 0.54254 3 1 pz 0.61301 1.2 1.94981 -0.63509 1 1 px 0.43377 3 1 px 0.69382 2.2 0.19907 0.09169 1 1 px 0.89572 3 1 px -0.69036 1.3 2.00000 -15.64435 3 1 s 0.99928 2.3 2.00000 -1.32674 3 2 s 0.89240 3.3 2.00000 -0.78150 1 1 py 0.56806 3 1 py -0.42759 3 1 pz 0.70164 4.3 1.70060 -0.50714 3 1 py 0.75764 3 1 pz 0.52093 1.4 1.83232 -0.48275 3 1 px 0.87818 1.5 2.00000 -15.64354 3 1 s 0.99920 2.5 2.00000 -11.32137 1 1 s 1.00074 3.5 2.00000 -1.17934 1 2 s 0.69874 3 2 s 0.60846 4.5 2.00000 -0.68860 1 1 pz 0.66375 3 2 s -0.35250 7 1 s 0.78570 7 3 s -0.45160 5.5 1.92127 -0.50717 1 2 s -0.40210 3 2 s 0.59566 3 4 s 0.33067 3 5 s 0.59238 3 1 py 0.69540 1.6 1.87568 -0.42497 1 1 px 0.68284 3 1 px 0.58211 2.6 0.08713 0.30690 1 1 px -0.75939 3 1 px 1.06321 1.7 2.00000 -15.64355 3 1 s 0.99837 2.7 2.00000 -1.01077 1 1 py 0.54981 3 2 s 0.76678 3 1 pz 0.28719 3 1 py -0.27145 3 3 pz -0.28328 3.7 1.90254 -0.39326 1 1 py -0.42999 3 2 s 0.45714 3 5 s 0.33781 3 1 py 0.85712 1.8 0.56706 -0.04040 3 1 px 1.05868 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 ============================= 2 20 2 2 2 20 2 0 0.92169140 2 20 2 0 2 20 2 2 -0.17659309 2 22 2 2 2 00 2 0 -0.13417519 2 2b 2 a 2 b0 2 a 0.11302593 2 2a 2 b 2 a0 2 b 0.11302593 2 2a 2 b 2 b0 2 a -0.08065628 2 2b 2 a 2 a0 2 b -0.08065628 2 b0 2 a 2 2b 2 a 0.07585192 2 a0 2 b 2 2a 2 b 0.07585192 2 ba 2 2 2 ab 2 0 -0.06590671 2 ab 2 2 2 ba 2 0 -0.06590671 2 b0 2 a 2 2a 2 b -0.05451715 2 a0 2 b 2 2b 2 a -0.05451715 2 20 2 2 2 00 2 2 -0.05439077 Energy: -294.79113927 CI Coefficients of symmetry 6 ============================= 2 20 a 2 2 20 2 a 0.73981431 2 2a 2 2 a 20 2 0 0.34290194 2 20 2 a 2 20 a 2 0.33133965 a 20 2 2 2 2a 2 0 0.18142953 2 2a 2 2 2 a0 a b -0.17736813 2 2a 2 2 2 b0 a a 0.11904510 a 2b 2 a 2 20 2 a 0.09821510 2 22 a 2 2 00 2 a -0.09221878 2 2b 2 2 2 a0 a a 0.08129754 2 2a a b 2 a0 2 2 0.07309415 2 2a 2 0 a 20 2 2 -0.07266167 2 a0 2 2 2 2a a b -0.07141271 2 20 2 a a 2b 2 a -0.07115674 2 20 2 b a 2a 2 a 0.06964992 a 20 2 2 2 a0 2 2 -0.06825176 a 2a 2 b 2 20 2 a -0.05785719 2 a0 2 2 2 2b a a 0.05530544 2 22 2 a 2 00 a 2 -0.05406697 a 2a 2 a 2 20 2 b -0.05255894 2 2b a a 2 a0 2 2 -0.05145704 2 a0 a b 2 2a 2 2 0.05088834 2 ab a 2 2 20 2 a 0.05085205 2 ab a 2 2 ba 2 a -0.05073098 2 20 a 2 2 aa 2 b 0.05058441 Energy: -294.60131703 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 * 28.60 3.46 25.02 0.00 REAL TIME * 32.67 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: 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 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.17 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 -294.79113927 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.61D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34661923 Zeroth-order valence energy: -23.27533099 Zeroth-order total energy: -158.76427551 First-order energy: -136.02686375 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.68 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07447108 -0.02234132 -294.81348059 -0.02234132 -0.92853115 0.74D-01 0.17D+00 5.08 2 1 1 1.24274823 -1.00360178 -295.79474104 -0.98126045 0.00066903 0.11D-03 0.14D-03 13.87 3 1 1 1.24282560 -1.00430815 -295.79544742 -0.00070638 -0.00057545 0.14D-05 0.21D-06 22.65 4 1 1 1.24287146 -1.00432532 -295.79546459 -0.00001717 0.00000147 0.84D-08 0.37D-08 31.44 5 1 1 1.24287176 -1.00432544 -295.79546471 -0.00000012 -0.00000299 0.12D-09 0.21D-10 40.27 6 1 1 1.24287199 -1.00432551 -295.79546477 -0.00000007 0.00000001 0.14D-11 0.32D-12 49.09 Energies without level shift correction: 6 1 1 1.24287199 -0.93146391 -295.72260318 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00437173 0.00195958 Space S -0.18977521 0.07419225 Space P -0.73731697 0.16672016 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 16.2% 14.3% P 0.3% 57.8% 0.5% Initialization: 5.4% Other: 2.4% Total CPU: 49.1 seconds ===================================== gnormi= 1.00195958 gnorms= 0.07419225 gnormp= 0.16672016 gnorm= 1.24287199 ecorri= -0.00437173 ecorrs= -0.18977521 ecorrp= -0.73731697 ecorr= -1.00432551 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9216914 22222/222\222/022\ 0.1936821 222220222022220222 -0.1765929 222222222222200220 -0.1341756 2222/0222\2222/22\ 0.1303692 2222/\2222222/\220 0.0843096 2222//2222222\\220 0.0822787 22222/222/222\022\ -0.0560654 222220222222200222 -0.0543900 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 0.00195958 -0.00437173 0.99489807 Singles 0.07419225 -0.18977519 -0.40923984 Pairs 0.16672016 -0.73731696 -1.58998374 Total 1.24287199 -0.93146388 -1.00432551 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79113927 Nuclear energy 212.85767471 Kinetic energy 295.01093946 One electron energy -820.50080625 Two electron energy 311.84766677 Virial quotient -1.00265931 Correlation energy -1.00432551 !RSPT2 STATE 1.1 Energy -295.795464774692 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> -295.604398046288 Correlation energy -1.01077654 !RSPT3 STATE 1.1 Energy -295.801915812969 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 * 565.35 536.74 3.46 25.02 0.00 REAL TIME * 575.09 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) 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: 6 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 350 conf 870 CSFs N elec internal: 36126 conf 140454 CSFs N-1 el internal: 75260 conf 650084 CSFs N-2 el internal: 40780 conf 679513 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 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 21 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.60131703 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17628 Number of singly external configurations: 24148958 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25987376 Total number of uncontracted configurations: 3899178583 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.10D+00 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34661923 Zeroth-order valence energy: -22.18284058 Zeroth-order total energy: -157.67178510 First-order energy: -136.92953193 Diagonal Coupling coefficients finished. Storage:16343190 words, CPU-Time: 0.94 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.09077518 -0.02723255 -294.62854959 -0.02723255 -0.94869764 0.91D-01 0.17D+00 5.29 2 1 1 1.26255360 -1.02689120 -295.62820823 -0.99965864 0.00152979 0.25D-03 0.13D-03 21.52 3 1 1 1.26200834 -1.02752203 -295.62883906 -0.00063083 -0.00063959 0.36D-05 0.34D-06 37.73 4 1 1 1.26208556 -1.02755073 -295.62886776 -0.00002870 0.00000938 0.68D-07 0.54D-08 53.98 5 1 1 1.26208989 -1.02755211 -295.62886915 -0.00000139 -0.00000481 0.34D-08 0.53D-10 70.21 6 1 1 1.26209044 -1.02755227 -295.62886931 -0.00000016 0.00000010 0.16D-09 0.17D-11 86.43 7 1 1 1.26209059 -1.02755232 -295.62886935 -0.00000004 -0.00000007 0.14D-10 0.39D-13 102.67 Energies without level shift correction: 7 1 1 1.26209059 -0.94892514 -295.55024217 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00380164 0.00214637 Space S -0.20313007 0.08975628 Space P -0.74199343 0.17018794 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 13.7% 22.3% P 0.2% 57.7% 0.3% Initialization: 1.4% Other: 2.0% Total CPU: 102.7 seconds ===================================== gnormi= 1.00214637 gnorms= 0.08975628 gnormp= 0.17018794 gnorm= 1.26209059 ecorri= -0.00380164 ecorrs= -0.20313007 ecorrp= -0.74199343 ecorr= -1.02755232 Reference coefficients greater than 0.0500000 ============================================= 22222022/22222022/ 0.7398161 22222/222222/20220 0.3428983 222220222/222202/2 0.3313410 22222/2222222/02/\ -0.2048045 222/2022222222/220 0.1814293 22222/2222222/02\/ -0.1005468 222/2/222\2222022/ -0.0923186 22222222/22220022/ -0.0922190 2222/022222222/2/\ -0.0824599 22222/22/\222/0222 0.0794129 222220222/22/2\22/ -0.0768786 22222/222022/20222 -0.0726612 222/202222222/0222 -0.0682511 222220222/22\2/22/ -0.0659754 222/2\222/2222022/ 0.0608218 222/2/222/2222022\ -0.0606898 2222//22/2222\\22/ 0.0592009 22222022/2222//22\ 0.0584111 222/2/222\222//22\ -0.0580470 222222222/222002/2 -0.0540672 2222/022/\2222/222 0.0540400 2222//22/22222022\ -0.0523689 2222/\22/2222/\22/ 0.0511396 22222/222222//\220 0.0505407 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00214637 -0.00380164 1.01931903 Singles 0.08975628 -0.20313006 -0.43992252 Pairs 0.17018794 -0.74199343 -1.60694883 Total 1.26209059 -0.94892513 -1.02755232 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.60131703 Nuclear energy 212.85767471 Kinetic energy 295.32309973 One electron energy -820.56074466 Two electron energy 312.07420060 Virial quotient -1.00103537 Correlation energy -1.02755232 !RSPT2 STATE 1.6 Energy -295.628869349767 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -295.404941320554 Correlation energy -1.01424666 !RSPT3 STATE 1.6 Energy -295.615563691346 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 * 1446.13 880.78 536.74 3.46 25.02 0.00 REAL TIME * 1467.61 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: 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 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.79113927 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.61D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34661923 Zeroth-order valence energy: -15.92257069 Zeroth-order total energy: -151.41151521 First-order energy: -143.37962406 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.67 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.06954934 -0.02086480 -294.81200407 -0.02086480 -0.92180814 0.70D-01 0.17D+00 3.55 2 1 1 1.23675806 -0.99507644 -295.78621571 -0.97421164 0.00065290 0.91D-04 0.13D-03 12.35 3 1 1 1.23681937 -0.99572551 -295.78686477 -0.00064906 -0.00052909 0.11D-05 0.18D-06 21.14 4 1 1 1.23686209 -0.99574124 -295.78688051 -0.00001574 0.00000126 0.57D-08 0.29D-08 29.95 5 1 1 1.23686215 -0.99574128 -295.78688055 -0.00000004 -0.00000255 0.70D-10 0.15D-10 38.73 Energies without level shift correction: 5 1 1 1.23686215 -0.92468264 -295.71582190 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00423655 0.00182438 Space S -0.18465937 0.06927936 Space P -0.73578672 0.16575841 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 16.7% 14.4% P 0.3% 58.7% 0.5% Initialization: 2.9% Other: 2.6% Total CPU: 38.7 seconds ===================================== gnormi= 1.00182438 gnorms= 0.06927936 gnormp= 0.16575841 gnorm= 1.23686215 ecorri= -0.00423655 ecorrs= -0.18465937 ecorrp= -0.73578672 ecorr= -0.99574128 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9216914 22222/222\222/022\ 0.1936821 222220222022220222 -0.1765929 222222222222200220 -0.1341756 2222/0222\2222/22\ 0.1303692 2222/\2222222/\220 0.0843096 2222//2222222\\220 0.0822787 22222/222/222\022\ -0.0560654 222220222222200222 -0.0543900 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 0.00182438 -0.00423654 0.98661706 Singles 0.06927936 -0.18465937 -0.39769960 Pairs 0.16575841 -0.73578672 -1.58465874 Total 1.23686215 -0.92468263 -0.99574128 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79113927 Nuclear energy 212.85767471 Kinetic energy 295.00570248 One electron energy -820.49966900 Two electron energy 311.85511375 Virial quotient -1.00264801 Correlation energy -0.99574128 !RSPT2 STATE 1.1 Energy -295.786880549302 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> -295.608677257990 Correlation energy -1.01118194 !RSPT3 STATE 1.1 Energy -295.802321212037 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 * 1962.75 516.62 880.78 536.74 3.46 25.02 0.00 REAL TIME * 1989.02 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: 6 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 350 conf 870 CSFs N elec internal: 36126 conf 140454 CSFs N-1 el internal: 75260 conf 650084 CSFs N-2 el internal: 40780 conf 679513 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 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 21 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.60131703 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17628 Number of singly external configurations: 24148958 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25987376 Total number of uncontracted configurations: 3899178583 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.10D+00 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34661923 Zeroth-order valence energy: -15.18667161 Zeroth-order total energy: -150.67561614 First-order energy: -143.92570090 Diagonal Coupling coefficients finished. Storage:16343190 words, CPU-Time: 0.95 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.07449501 -0.02234850 -294.62366554 -0.02234850 -0.92838308 0.74D-01 0.17D+00 5.25 2 1 1 1.24255023 -1.00060643 -295.60192346 -0.97825792 0.00133800 0.15D-03 0.10D-03 21.41 3 1 1 1.24182426 -1.00102449 -295.60234152 -0.00041806 -0.00050474 0.14D-05 0.23D-06 37.59 4 1 1 1.24188904 -1.00104720 -295.60236424 -0.00002272 0.00000650 0.12D-07 0.28D-08 53.78 5 1 1 1.24188953 -1.00104738 -295.60236441 -0.00000018 -0.00000276 0.20D-09 0.20D-10 69.94 6 1 1 1.24188987 -1.00104748 -295.60236451 -0.00000010 0.00000005 0.39D-11 0.27D-12 86.06 Energies without level shift correction: 6 1 1 1.24188987 -0.92848052 -295.52979755 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00343016 0.00163938 Space S -0.18916329 0.07367735 Space P -0.73588706 0.16657313 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 13.7% 22.1% P 0.2% 57.2% 0.3% Initialization: 1.7% Other: 2.1% Total CPU: 86.1 seconds ===================================== gnormi= 1.00163938 gnorms= 0.07367735 gnormp= 0.16657313 gnorm= 1.24188987 ecorri= -0.00343016 ecorrs= -0.18916329 ecorrp= -0.73588706 ecorr= -1.00104748 Reference coefficients greater than 0.0500000 ============================================= 22222022/22222022/ 0.7398161 22222/222222/20220 0.3428983 222220222/222202/2 0.3313410 22222/2222222/02/\ -0.2048045 222/2022222222/220 0.1814293 22222/2222222/02\/ -0.1005468 222/2/222\2222022/ -0.0923186 22222222/22220022/ -0.0922190 2222/022222222/2/\ -0.0824599 22222/22/\222/0222 0.0794129 222220222/22/2\22/ -0.0768786 22222/222022/20222 -0.0726612 222/202222222/0222 -0.0682511 222220222/22\2/22/ -0.0659754 222/2\222/2222022/ 0.0608218 222/2/222/2222022\ -0.0606898 2222//22/2222\\22/ 0.0592009 22222022/2222//22\ 0.0584111 222/2/222\222//22\ -0.0580470 222222222/222002/2 -0.0540672 2222/022/\2222/222 0.0540400 2222//22/22222022\ -0.0523689 2222/\22/2222/\22/ 0.0511396 22222/222222//\220 0.0505407 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00163938 -0.00343016 0.99365094 Singles 0.07367735 -0.18916327 -0.40789531 Pairs 0.16657313 -0.73588705 -1.58680310 Total 1.24188987 -0.92848049 -1.00104748 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.60131703 Nuclear energy 212.85767471 Kinetic energy 295.32168055 One electron energy -820.60376259 Two electron energy 312.14372337 Virial quotient -1.00095043 Correlation energy -1.00104748 !RSPT2 STATE 1.6 Energy -295.602364510066 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -295.417462402410 Correlation energy -1.01356266 !RSPT3 STATE 1.6 Energy -295.614879688830 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 * 2804.77 842.02 516.62 880.78 536.74 3.46 25.02 0.00 REAL TIME * 2840.49 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.614879688830 RS3 RS3 RS3 RS3 MULTI -295.61487969 -295.80232121 -295.61556369 -295.80191581 -294.60131703 ********************************************************************************************************************************** Molpro calculation terminated