Working directory : /state/partition2/1196026/molpro.9LBGyumyk7/ Global scratch directory : /state/partition2/1196026/molpro.9LBGyumyk7/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196026/molpro.9LBGyumyk7/ 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 1B1g calculation memory,2000,m file,2,tetra_sa2cas10_avtz_3b1g.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,42,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,2} 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 1B1g calculation 64 bit serial version DATE: 22-Jan-22 TIME: 21:55:28 ********************************************************************************************************************************** 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_3b1g.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) = -294.79148779 -294.62017083 _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 * 0.12 0.01 REAL TIME * 0.42 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: 7.50 SEC, REAL TIME: 9.03 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.69 SEC, REAL TIME: 3.36 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 * 25.09 24.95 0.01 REAL TIME * 28.79 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=4 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 10 49 0 -294.70582931 -294.70582931 -0.00000000 0.00002679 0.00000000 0.00000002 0.27E-08 2.06 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.60E-08) Final energy: -294.70582931 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99926 2.1 2.00000 0.00000 1 1 s 1.00037 3.1 2.00000 0.00000 1 2 s 0.40736 3 2 s 0.76215 4.1 2.00000 0.00000 1 2 s 0.63743 3 1 pz 0.61754 7 1 s 0.38158 5.1 2.00000 0.00000 1 1 pz 0.63678 3 1 py 0.30861 3 1 pz -0.45886 7 1 s 0.71121 7 3 s -0.37403 6.1 1.00000 0.00000 3 2 s 0.45499 3 1 py 0.58281 3 1 pz 0.50979 1.2 1.00000 0.00000 1 1 px 0.45088 3 1 px 0.68072 2.2 1.00000 0.00000 1 1 px 0.90645 3 1 px -0.71929 1.3 2.00000 0.00000 3 1 s 0.99928 2.3 2.00000 0.00000 1 1 py 0.26328 3 2 s 0.86097 3 1 pz -0.28600 3.3 2.00000 0.00000 1 1 py 0.55481 3 1 py -0.35460 3 1 pz 0.74816 4.3 1.00000 0.00000 3 2 s 0.30374 3 1 py 0.77068 3 1 pz 0.41898 1.4 1.00000 0.00000 3 1 px 0.87439 1.5 2.00000 0.00000 3 1 s 0.99921 2.5 2.00000 0.00000 1 1 s 1.00079 3.5 2.00000 0.00000 1 2 s 0.70020 3 2 s 0.60577 3 1 py -0.25056 4.5 2.00000 0.00000 1 2 s 0.25298 1 1 pz 0.65977 3 2 s -0.36659 7 1 s 0.78549 7 3 s -0.44916 5.5 1.00000 0.00000 1 2 s -0.38970 1 1 pz 0.25273 3 2 s 0.59024 3 4 s 0.31637 3 5 s 0.56311 3 1 py 0.71150 1.6 1.00000 0.00000 1 1 px 0.69302 3 1 px 0.56869 2.6 1.00000 0.00000 1 1 px -0.73288 3 1 px 1.05078 1.7 2.00000 0.00000 3 1 s 0.99839 2.7 2.00000 0.00000 1 1 py 0.57727 3 2 s 0.73503 3 1 pz 0.27926 3 1 py -0.32204 3 3 pz -0.28075 3.7 1.00000 0.00000 1 1 py -0.39899 3 2 s 0.50287 3 5 s 0.33828 3 1 py 0.83807 1.8 1.00000 0.00000 3 1 px 1.05988 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92295992 2 20 2 0 2 20 2 2 -0.17607835 2 22 2 2 2 00 2 0 -0.13250258 2 2a 2 b 2 a0 2 b 0.11202734 2 2b 2 a 2 b0 2 a 0.11202734 2 2a 2 b 2 b0 2 a -0.07992290 2 2b 2 a 2 a0 2 b -0.07992290 2 a0 2 b 2 2a 2 b 0.07568556 2 b0 2 a 2 2b 2 a 0.07568556 2 ba 2 2 2 ab 2 0 -0.06604844 2 ab 2 2 2 ba 2 0 -0.06604844 2 b0 2 a 2 2a 2 b -0.05438799 2 a0 2 b 2 2b 2 a -0.05438799 2 20 2 2 2 00 2 2 -0.05417087 Energy: -294.79148779 CI Coefficients of symmetry 4 ============================= 2 20 2 2 a 20 2 a 0.82484316 2 20 2 2 2 2a a 0 -0.30869943 2 2a a 2 2 20 2 0 0.18618873 a 20 2 a 2 20 2 2 -0.16097168 2 2b 2 a 2 20 a a 0.14018599 2 2a 2 b 2 20 a a -0.12919308 2 22 2 2 a 00 2 a -0.11024021 2 22 2 2 2 a0 a 0 0.08797098 2 20 a a 2 2b 2 a 0.07356162 2 2a 2 b a a0 2 2 -0.06899118 2 20 2 2 a aa 2 b 0.06861895 2 ab 2 2 a ba 2 a -0.05822334 2 2b 2 a 2 ba a a -0.05774467 a 2a 2 2 2 a0 2 b -0.05637814 2 aa 2 2 a 20 2 b -0.05447981 2 2b 2 a a a0 2 2 0.05366352 2 2a 2 b 2 aa a b -0.05311034 2 ba 2 2 a ab 2 a -0.05235847 2 20 a b 2 2a 2 a -0.05028698 Energy: -294.62017083 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.791487787633 Nuclear energy 212.85767471 Kinetic energy 294.31505875 One electron energy -820.81821097 Two electron energy 313.16904847 Virial ratio 2.00161877 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -294.620170833858 Nuclear energy 212.85767471 Kinetic energy 294.38091888 One electron energy -821.21399133 Two electron energy 313.73614579 Virial ratio 2.00081273 !MCSCF STATE 1.4 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 -15.64443 3 1 s 0.99926 2.1 2.00000 -11.32727 1 1 s 1.00037 3.1 2.00000 -1.42828 1 2 s 0.40736 3 2 s 0.76215 4.1 2.00000 -0.93400 1 2 s 0.63743 3 1 pz 0.61754 7 1 s 0.38158 5.1 2.00000 -0.64885 1 1 pz 0.63678 3 1 py 0.30861 3 1 pz -0.45886 7 1 s 0.71121 7 3 s -0.37403 6.1 1.97938 -0.61688 3 2 s 0.45499 3 1 py 0.58281 3 1 pz 0.50979 1.2 1.95266 -0.63611 1 1 px 0.43663 3 1 px 0.69189 2.2 0.14929 0.10228 1 1 px 0.91339 3 1 px -0.70855 1.3 2.00000 -15.64448 3 1 s 0.99928 2.3 2.00000 -1.31497 1 1 py 0.26328 3 2 s 0.86097 3 1 pz -0.28600 3.3 2.00000 -0.77881 1 1 py 0.55481 3 1 py -0.35460 3 1 pz 0.74816 4.3 1.97120 -0.55817 3 2 s 0.30374 3 1 py 0.77068 3 1 pz 0.41898 1.4 1.86960 -0.48571 3 1 px 0.87439 1.5 2.00000 -15.64361 3 1 s 0.99921 2.5 2.00000 -11.32730 1 1 s 1.00079 3.5 2.00000 -1.17830 1 2 s 0.70020 3 2 s 0.60577 3 1 py -0.25056 4.5 2.00000 -0.68944 1 2 s 0.25298 1 1 pz 0.65977 3 2 s -0.36659 7 1 s 0.78549 7 3 s -0.44916 5.5 1.62645 -0.47022 1 2 s -0.38970 1 1 pz 0.25273 3 2 s 0.59024 3 4 s 0.31637 3 5 s 0.56311 3 1 py 0.71150 1.6 1.89707 -0.42794 1 1 px 0.68764 3 1 px 0.57636 2.6 0.11640 0.29785 1 1 px -0.73793 3 1 px 1.04660 1.7 2.00000 -15.64363 3 1 s 0.99839 2.7 2.00000 -1.00202 1 1 py 0.57727 3 2 s 0.73503 3 1 pz 0.27926 3 1 py -0.32204 3 3 pz -0.28075 3.7 1.91047 -0.39575 1 1 py -0.39899 3 2 s 0.50287 3 5 s 0.33828 3 1 py 0.83807 1.8 0.52747 -0.03412 3 1 px 1.05988 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 0.92247804 2 20 2 0 2 20 2 2 -0.17578432 2 22 2 2 2 00 2 0 -0.13250259 2 2a 2 b 2 a0 2 b 0.11205193 2 2b 2 a 2 b0 2 a 0.11205193 2 2a 2 b 2 b0 2 a -0.07991504 2 2b 2 a 2 a0 2 b -0.07991504 2 a0 2 b 2 2a 2 b 0.07562036 2 b0 2 a 2 2b 2 a 0.07562036 2 ba 2 2 2 ab 2 0 -0.06574802 2 ab 2 2 2 ba 2 0 -0.06574802 2 20 2 2 2 00 2 2 -0.05440873 2 b0 2 a 2 2a 2 b -0.05436342 2 a0 2 b 2 2b 2 a -0.05436342 Energy: -294.79148779 CI Coefficients of symmetry 4 ============================= 2 20 2 2 a 20 2 a 0.82403455 2 20 2 2 2 2a a 0 -0.30934074 2 2a a 2 2 20 2 0 0.18655803 a 20 2 a 2 20 2 2 -0.16060076 2 2b 2 a 2 20 a a 0.14092248 2 2a 2 b 2 20 a a -0.12961400 2 22 2 2 a 00 2 a -0.11024022 2 22 2 2 2 a0 a 0 0.08832646 2 20 a a 2 2b 2 a 0.07381838 2 2a 2 b a a0 2 2 -0.06897269 2 20 2 2 a aa 2 b 0.06847903 2 ab 2 2 a ba 2 a -0.05831975 2 2b 2 a 2 ba a a -0.05670030 a 2a 2 2 2 a0 2 b -0.05632005 2 ab 2 2 a 20 2 a 0.05631814 2 aa 2 2 a 20 2 b -0.05450955 2 2b 2 a a a0 2 2 0.05370264 2 2a 2 b 2 aa a b -0.05334121 2 ba 2 2 a ab 2 a -0.05167343 2 20 a b 2 2a 2 a -0.05028467 Energy: -294.62017083 ********************************************************************************************************************************** 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 * 28.57 3.48 24.95 0.01 REAL TIME * 32.68 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: 1.16 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 -294.79148779 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.68D-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= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34622022 Zeroth-order valence energy: -23.33665014 Zeroth-order total energy: -158.82519565 First-order energy: -135.96629213 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 1.07420175 -0.02226053 -294.81374831 -0.02226053 -0.92781382 0.74D-01 0.17D+00 5.08 2 1 1 1.24231886 -1.00294440 -295.79443219 -0.98068387 0.00040539 0.16D-03 0.14D-03 13.87 3 1 1 1.24269653 -1.00386369 -295.79535147 -0.00091929 -0.00069676 0.20D-05 0.33D-06 22.66 4 1 1 1.24274608 -1.00388359 -295.79537138 -0.00001991 -0.00000001 0.17D-07 0.53D-08 31.49 5 1 1 1.24274733 -1.00388401 -295.79537180 -0.00000042 -0.00000455 0.24D-09 0.41D-10 40.27 6 1 1 1.24274761 -1.00388410 -295.79537188 -0.00000008 0.00000000 0.34D-11 0.64D-12 49.02 Energies without level shift correction: 6 1 1 1.24274761 -0.93105981 -295.72254760 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00393477 0.00176773 Space S -0.19012677 0.07434726 Space P -0.73699827 0.16663261 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 16.1% 14.3% P 0.3% 57.9% 0.4% Initialization: 5.4% Other: 2.5% Total CPU: 49.0 seconds ===================================== gnormi= 1.00176773 gnorms= 0.07434726 gnormp= 0.16663261 gnorm= 1.24274761 ecorri= -0.00393477 ecorrs= -0.19012677 ecorrp= -0.73699827 ecorr= -1.00388410 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9224780 22222/222\222/022\ 0.1919668 222220222022220222 -0.1757842 222222222222200220 -0.1325030 2222/0222\2222/22\ 0.1299838 2222/\2222222/\220 0.0841908 2222//2222222\\220 0.0819348 22222/222/222\022\ -0.0556623 222220222222200222 -0.0544080 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 0.00176773 -0.00393477 0.99539896 Singles 0.07434726 -0.19012674 -0.40999562 Pairs 0.16663261 -0.73699825 -1.58928744 Total 1.24274761 -0.93105976 -1.00388410 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79148779 Nuclear energy 212.85767471 Kinetic energy 294.99032932 One electron energy -820.47022101 Two electron energy 311.81717442 Virial quotient -1.00272905 Correlation energy -1.00388410 !RSPT2 STATE 1.1 Energy -295.795371883106 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> -295.604744069493 Correlation energy -1.01067228 !RSPT3 STATE 1.1 Energy -295.802160066635 ********************************************************************************************************************************** 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 * 569.26 540.68 3.48 24.95 0.01 REAL TIME * 578.95 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: 4 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.62017083 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.45D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17616 Number of singly external configurations: 24148670 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25987076 Total number of uncontracted configurations: 3899236061 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34622022 Zeroth-order valence energy: -22.20337357 Zeroth-order total energy: -157.69191908 First-order energy: -136.92825175 Diagonal Coupling coefficients finished. Storage:16343186 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 1.09733511 -0.02920053 -294.64937137 -0.02920053 -0.96241407 0.97D-01 0.17D+00 5.18 2 1 1 1.26876393 -1.04111004 -295.66128087 -1.01190950 0.00234930 0.40D-03 0.14D-03 21.42 3 1 1 1.26817570 -1.04200595 -295.66217679 -0.00089592 -0.00091226 0.78D-05 0.49D-06 37.72 4 1 1 1.26824632 -1.04203745 -295.66220829 -0.00003150 0.00002430 0.17D-06 0.93D-08 53.94 5 1 1 1.26825699 -1.04204085 -295.66221168 -0.00000340 -0.00000965 0.86D-08 0.12D-09 70.15 6 1 1 1.26825712 -1.04204089 -295.66221172 -0.00000004 0.00000049 0.31D-09 0.52D-11 86.38 Energies without level shift correction: 6 1 1 1.26825712 -0.96156375 -295.58173459 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00398609 0.00227470 Space S -0.21392593 0.09573775 Space P -0.74365173 0.17024467 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 13.6% 22.2% P 0.2% 57.2% 0.3% Initialization: 1.7% Other: 2.1% Total CPU: 86.4 seconds ===================================== gnormi= 1.00227470 gnorms= 0.09573775 gnormp= 0.17024467 gnorm= 1.26825712 ecorri= -0.00398609 ecorrs= -0.21392593 ecorrp= -0.74365173 ecorr= -1.04204089 Reference coefficients greater than 0.0500000 ============================================= 222220222222/2022/ 0.8240349 22222022222222/2/0 -0.3093393 22222/222\222202// -0.1912987 22222/22/222220220 0.1865577 222/20222/22220222 -0.1606010 222222222222/0022/ -0.1102402 2222222222222/02/0 0.0883263 22222/222\22//0222 -0.0867434 222220222222///22\ 0.0790728 22222/222\222//2/\ -0.0779432 22222022//2222\22/ 0.0741886 222/2/2222222/022\ -0.0650326 2222//222222/2022\ -0.0629428 2222/0222\22/2/222 -0.0626674 2222//222222/\\22/ 0.0614250 2222/\222222//\22/ 0.0560305 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00227470 -0.00398609 1.03340126 Singles 0.09573775 -0.21392575 -0.46366031 Pairs 0.17024467 -0.74365171 -1.61178184 Total 1.26825712 -0.96156355 -1.04204089 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.62017083 Nuclear energy 212.85767471 Kinetic energy 294.96682201 One electron energy -820.57642222 Two electron energy 312.05653579 Virial quotient -1.00235752 Correlation energy -1.04204089 !RSPT2 STATE 1.4 Energy -295.662211722599 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.4|H|1.4> -295.427541313383 Correlation energy -1.02395331 !RSPT3 STATE 1.4 Energy -295.644124144381 ********************************************************************************************************************************** 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 * 1436.71 867.45 540.68 3.48 24.95 0.01 REAL TIME * 1456.05 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 -294.79148779 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.68D-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= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34622022 Zeroth-order valence energy: -15.98284607 Zeroth-order total energy: -151.47139158 First-order energy: -143.32009620 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.72 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 1.06933588 -0.02080076 -294.81228855 -0.02080076 -0.92115018 0.69D-01 0.17D+00 3.61 2 1 1 1.23636597 -0.99447660 -295.78596438 -0.97367583 0.00041619 0.13D-03 0.13D-03 12.42 3 1 1 1.23670840 -0.99532072 -295.78680851 -0.00084413 -0.00063797 0.16D-05 0.28D-06 21.25 4 1 1 1.23675452 -0.99533883 -295.78682662 -0.00001811 -0.00000001 0.11D-07 0.42D-08 30.04 5 1 1 1.23675528 -0.99533909 -295.78682688 -0.00000026 -0.00000384 0.14D-09 0.29D-10 38.79 6 1 1 1.23675551 -0.99533916 -295.78682695 -0.00000007 -0.00000000 0.18D-11 0.42D-12 47.56 Energies without level shift correction: 6 1 1 1.23675551 -0.92431251 -295.71580029 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00381384 0.00164595 Space S -0.18501525 0.06943042 Space P -0.73548341 0.16567914 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 16.5% 14.7% P 0.3% 59.8% 0.5% Initialization: 2.5% Other: 2.6% Total CPU: 47.6 seconds ===================================== gnormi= 1.00164595 gnorms= 0.06943042 gnormp= 0.16567914 gnorm= 1.23675551 ecorri= -0.00381384 ecorrs= -0.18501525 ecorrp= -0.73548341 ecorr= -0.99533916 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9224780 22222/222\222/022\ 0.1919668 222220222022220222 -0.1757842 222222222222200220 -0.1325030 2222/0222\2222/22\ 0.1299838 2222/\2222222/\220 0.0841908 2222//2222222\\220 0.0819348 22222/222/222\022\ -0.0556623 222220222222200222 -0.0544080 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 0.00164595 -0.00381384 0.98712530 Singles 0.06943042 -0.18501523 -0.39846462 Pairs 0.16567914 -0.73548339 -1.58399984 Total 1.23675551 -0.92431246 -0.99533916 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79148779 Nuclear energy 212.85767471 Kinetic energy 294.97945808 One electron energy -820.45679733 Two electron energy 311.81229568 Virial quotient -1.00273703 Correlation energy -0.99533916 !RSPT2 STATE 1.1 Energy -295.786826947074 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> -295.608952860579 Correlation energy -1.01100442 !RSPT3 STATE 1.1 Energy -295.802492205539 ********************************************************************************************************************************** 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 * 1958.92 522.21 867.45 540.68 3.48 24.95 0.01 REAL TIME * 1983.68 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: 4 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.62017083 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.45D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17616 Number of singly external configurations: 24148670 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25987076 Total number of uncontracted configurations: 3899236061 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34622022 Zeroth-order valence energy: -15.15439727 Zeroth-order total energy: -150.64294279 First-order energy: -143.97722805 Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.92 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 1.08029958 -0.02408987 -294.64426071 -0.02408987 -0.94237577 0.80D-01 0.17D+00 5.21 2 1 1 1.24874704 -1.01529892 -295.63546976 -0.99120905 0.00196652 0.24D-03 0.11D-03 21.40 3 1 1 1.24786762 -1.01588161 -295.63605244 -0.00058269 -0.00070527 0.27D-05 0.32D-06 37.57 4 1 1 1.24793710 -1.01590832 -295.63607916 -0.00002671 0.00001399 0.33D-07 0.44D-08 53.77 5 1 1 1.24793925 -1.01590904 -295.63607987 -0.00000071 -0.00000526 0.64D-09 0.43D-10 69.90 6 1 1 1.24793961 -1.01590914 -295.63607998 -0.00000011 0.00000017 0.14D-10 0.70D-12 86.06 Energies without level shift correction: 6 1 1 1.24793961 -0.94152726 -295.56169809 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00357850 0.00174944 Space S -0.19965287 0.07913123 Space P -0.73829590 0.16705895 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 13.6% 22.1% P 0.2% 57.3% 0.3% Initialization: 1.6% Other: 2.0% Total CPU: 86.1 seconds ===================================== gnormi= 1.00174944 gnorms= 0.07913123 gnormp= 0.16705895 gnorm= 1.24793961 ecorri= -0.00357850 ecorrs= -0.19965287 ecorrp= -0.73829590 ecorr= -1.01590914 Reference coefficients greater than 0.0500000 ============================================= 222220222222/2022/ 0.8240349 22222022222222/2/0 -0.3093393 22222/222\222202// -0.1912987 22222/22/222220220 0.1865577 222/20222/22220222 -0.1606010 222222222222/0022/ -0.1102402 2222222222222/02/0 0.0883263 22222/222\22//0222 -0.0867434 222220222222///22\ 0.0790728 22222/222\222//2/\ -0.0779432 22222022//2222\22/ 0.0741886 222/2/2222222/022\ -0.0650326 2222//222222/2022\ -0.0629428 2222/0222\22/2/222 -0.0626674 2222//222222/\\22/ 0.0614250 2222/\222222//\22/ 0.0560305 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00174944 -0.00357850 1.00818666 Singles 0.07913123 -0.19965281 -0.43085135 Pairs 0.16705895 -0.73829588 -1.59324446 Total 1.24793961 -0.94152719 -1.01590914 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.62017083 Nuclear energy 212.85767471 Kinetic energy 294.97252167 One electron energy -820.63428432 Two electron energy 312.14052963 Virial quotient -1.00224956 Correlation energy -1.01590914 !RSPT2 STATE 1.4 Energy -295.636079977865 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.4|H|1.4> -295.440483693125 Correlation energy -1.02370089 !RSPT3 STATE 1.4 Energy -295.643871726489 ********************************************************************************************************************************** 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 * 2801.83 842.90 522.21 867.45 540.68 3.48 24.95 0.01 REAL TIME * 2836.06 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.643871726489 RS3 RS3 RS3 RS3 MULTI -295.64387173 -295.80249221 -295.64412414 -295.80216007 -294.62017083 ********************************************************************************************************************************** Molpro calculation terminated