Working directory : /state/partition2/1195994/molpro.slK2aWWIvF/ Global scratch directory : /state/partition2/1195994/molpro.slK2aWWIvF/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195994/molpro.slK2aWWIvF/ 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 and triplet 1B3u calculation memory,2000,m file,2,tetra_sa2cas10_avtz_3b3u.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,42,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1B3u calculation 64 bit serial version DATE: 21-Jan-22 TIME: 21:35:41 ********************************************************************************************************************************** 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_3b3u.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) = -294.79094760 -294.70350074 _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 * 0.13 0.01 REAL TIME * 0.17 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: 7.52 SEC, REAL TIME: 9.00 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.71 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 * 25.04 24.92 0.01 REAL TIME * 28.35 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=2 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 12 47 0 -294.74722417 -294.74722417 -0.00000000 0.00002879 0.00000000 0.00000001 0.42E-08 2.09 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.59E-08) Final energy: -294.74722417 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99928 2.1 2.00000 0.00000 1 1 s 1.00036 3.1 2.00000 0.00000 1 2 s 0.42966 3 2 s 0.73853 4.1 2.00000 0.00000 1 2 s 0.60814 3 1 pz 0.63532 7 1 s 0.41444 5.1 2.00000 0.00000 1 1 pz 0.61983 3 1 py 0.26139 3 1 pz -0.55099 7 1 s 0.69691 7 3 s -0.36545 6.1 1.00000 0.00000 3 2 s 0.51191 3 1 py 0.61292 3 1 pz 0.38050 1.2 1.00000 0.00000 1 1 px 0.45171 3 1 px 0.68160 2.2 1.00000 0.00000 1 1 px 0.90933 3 1 px -0.75251 1.3 2.00000 0.00000 3 1 s 0.99931 2.3 2.00000 0.00000 1 1 py 0.26405 3 2 s 0.87476 3 1 pz -0.25607 3.3 2.00000 0.00000 1 1 py 0.51599 3 1 pz 0.81491 4.3 1.00000 0.00000 3 2 s 0.25664 3 1 py 0.82486 3 1 pz 0.29691 1.4 1.00000 0.00000 3 1 px 0.87480 1.5 2.00000 0.00000 3 1 s 0.99923 2.5 2.00000 0.00000 1 1 s 1.00077 3.5 2.00000 0.00000 1 2 s 0.70876 3 2 s 0.59735 3 1 py -0.25518 4.5 2.00000 0.00000 1 1 pz 0.67656 3 2 s -0.33477 7 1 s 0.78401 7 3 s -0.45471 5.5 1.00000 0.00000 1 2 s -0.40803 3 2 s 0.61391 3 4 s 0.32909 3 5 s 0.58770 3 1 pz 0.25660 3 1 py 0.67839 1.6 1.00000 0.00000 1 1 px 0.68873 3 1 px 0.57501 2.6 1.00000 0.00000 1 1 px -0.74066 3 1 px 1.08877 1.7 2.00000 0.00000 3 1 s 0.99841 2.7 2.00000 0.00000 1 1 py 0.52286 3 2 s 0.79154 3 1 pz 0.29861 3 3 pz -0.28005 3.7 1.00000 0.00000 1 1 py -0.46308 3 2 s 0.41273 3 5 s 0.30164 3 1 py 0.87928 1.8 1.00000 0.00000 3 1 px 1.05292 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92387746 2 20 2 0 2 20 2 2 -0.17712779 2 22 2 2 2 00 2 0 -0.12890837 2 2b 2 a 2 b0 2 a 0.11164076 2 2a 2 b 2 a0 2 b 0.11164076 2 2b 2 a 2 a0 2 b -0.07920578 2 2a 2 b 2 b0 2 a -0.07920578 2 b0 2 a 2 2b 2 a 0.07567977 2 a0 2 b 2 2a 2 b 0.07567977 2 ab 2 2 2 ba 2 0 -0.06544340 2 ba 2 2 2 ab 2 0 -0.06544340 2 20 2 2 2 00 2 2 -0.05623216 2 b0 2 a 2 2a 2 b -0.05428503 2 a0 2 b 2 2b 2 a -0.05428503 Energy: -294.79094760 CI Coefficients of symmetry 2 ============================= 2 20 2 2 2 20 a a 0.90479879 2 20 2 2 a 2a 2 0 0.15875027 2 20 a a 2 20 2 2 -0.15222430 2 22 2 2 2 00 a a -0.10720082 2 2b 2 a a 20 2 a 0.10363350 2 20 2 2 2 aa a b 0.09410254 2 2a 2 b a 20 2 a -0.09271911 a 2a 2 2 2 20 2 0 -0.08207569 2 aa 2 2 2 20 a b -0.07383096 2 2a 2 b 2 a0 a 2 0.06717604 2 20 2 2 2 ba a a -0.06030664 2 ab 2 2 2 ba a a -0.05995124 a 20 2 a 2 2b 2 a 0.05721711 2 2b 2 a 2 2a a 0 0.05590112 2 2b 2 a 2 a0 a 2 -0.05554905 2 20 2 2 a a0 2 2 -0.05505044 2 ba 2 2 2 ab a a -0.05404709 2 20 2 2 2 02 a a -0.05179828 2 a0 2 b 2 2a a 2 0.05078720 Energy: -294.70350074 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.790947596595 Nuclear energy 212.85767471 Kinetic energy 294.35397144 One electron energy -820.87851446 Two electron energy 313.22989216 Virial ratio 2.00148453 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -294.703500735803 Nuclear energy 212.85767471 Kinetic energy 294.33976886 One electron energy -821.22271314 Two electron energy 313.66153770 Virial ratio 2.00123576 !MCSCF STATE 1.2 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 -15.64469 3 1 s 0.99928 2.1 2.00000 -11.33172 1 1 s 1.00036 3.1 2.00000 -1.42537 1 2 s 0.42966 3 2 s 0.73853 4.1 2.00000 -0.91513 1 2 s 0.60814 3 1 pz 0.63532 7 1 s 0.41444 5.1 2.00000 -0.63030 1 1 pz 0.61983 3 1 py 0.26139 3 1 pz -0.55099 7 1 s 0.69691 7 3 s -0.36545 6.1 1.99008 -0.66626 3 2 s 0.51191 3 1 py 0.61292 3 1 pz 0.38050 1.2 1.95456 -0.63716 1 1 px 0.43732 3 1 px 0.69338 2.2 0.10871 0.11718 1 1 px 0.91634 3 1 px -0.74167 1.3 2.00000 -15.64475 3 1 s 0.99931 2.3 2.00000 -1.32101 1 1 py 0.26405 3 2 s 0.87476 3 1 pz -0.25607 3.3 2.00000 -0.76209 1 1 py 0.51599 3 1 pz 0.81491 4.3 1.98401 -0.56536 3 2 s 0.25664 3 1 py 0.82486 3 1 pz 0.29691 1.4 1.88922 -0.48866 3 1 px 0.87480 1.5 2.00000 -15.64388 3 1 s 0.99923 2.5 2.00000 -11.33179 1 1 s 1.00077 3.5 2.00000 -1.18014 1 2 s 0.70876 3 2 s 0.59735 3 1 py -0.25518 4.5 2.00000 -0.69096 1 1 pz 0.67656 3 2 s -0.33477 7 1 s 0.78401 7 3 s -0.45471 5.5 1.96631 -0.50413 1 2 s -0.40803 3 2 s 0.61391 3 4 s 0.32909 3 5 s 0.58770 3 1 pz 0.25660 3 1 py 0.67839 1.6 1.90652 -0.43018 1 1 px 0.68518 3 1 px 0.58022 2.6 0.07477 0.31527 1 1 px -0.74396 3 1 px 1.08601 1.7 2.00000 -15.64389 3 1 s 0.99841 2.7 2.00000 -1.01454 1 1 py 0.52286 3 2 s 0.79154 3 1 pz 0.29861 3 3 pz -0.28005 3.7 1.54832 -0.34443 1 1 py -0.46308 3 2 s 0.41273 3 5 s 0.30164 3 1 py 0.87928 1.8 0.57749 -0.04285 3 1 px 1.05292 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 0.92354470 2 20 2 0 2 20 2 2 -0.17682651 2 22 2 2 2 00 2 0 -0.12890836 2 2b 2 a 2 b0 2 a 0.11170400 2 2a 2 b 2 a0 2 b 0.11170400 2 2b 2 a 2 a0 2 b -0.07921748 2 2a 2 b 2 b0 2 a -0.07921748 2 b0 2 a 2 2b 2 a 0.07560441 2 a0 2 b 2 2a 2 b 0.07560441 2 ab 2 2 2 ba 2 0 -0.06519218 2 ba 2 2 2 ab 2 0 -0.06519218 2 20 2 2 2 00 2 2 -0.05647165 2 b0 2 a 2 2a 2 b -0.05426054 2 a0 2 b 2 2b 2 a -0.05426054 Energy: -294.79094760 CI Coefficients of symmetry 2 ============================= 2 20 2 2 2 20 a a 0.90438620 2 20 2 2 a 2a 2 0 0.15912565 2 20 a a 2 20 2 2 -0.15196094 2 22 2 2 2 00 a a -0.10720082 2 2b 2 a a 20 2 a 0.10408182 2 20 2 2 2 aa a b 0.09401254 2 2a 2 b a 20 2 a -0.09293776 a 2a 2 2 2 20 2 0 -0.08216236 2 aa 2 2 2 20 a b -0.07385977 2 2a 2 b 2 a0 a 2 0.06718100 2 ab 2 2 2 20 a a 0.06245665 2 ab 2 2 2 ba a a -0.06065388 a 20 2 a 2 2b 2 a 0.05733302 2 2b 2 a 2 2a a 0 0.05598536 2 2b 2 a 2 a0 a 2 -0.05565103 2 20 2 2 a a0 2 2 -0.05528639 2 20 2 2 2 ba a a -0.05461773 2 ba 2 2 2 ab a a -0.05338437 2 20 2 2 2 02 a a -0.05173466 2 a0 2 b 2 2a a 2 0.05075686 2 20 2 2 2 ab a a -0.05015912 Energy: -294.70350074 ********************************************************************************************************************************** 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 * 28.58 3.54 24.92 0.01 REAL TIME * 32.23 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 -294.79094760 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.65D-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= 0.12D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34725309 Zeroth-order valence energy: -23.30058280 Zeroth-order total energy: -158.79016118 First-order energy: -136.00078642 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.66 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 1.07512003 -0.02253601 -294.81348360 -0.02253601 -0.92994287 0.75D-01 0.17D+00 4.95 2 1 1 1.24315488 -1.00492419 -295.79587179 -0.98238818 0.00075270 0.16D-03 0.17D-03 13.74 3 1 1 1.24355222 -1.00593539 -295.79688299 -0.00101120 -0.00077627 0.25D-05 0.38D-06 22.54 4 1 1 1.24360146 -1.00595649 -295.79690409 -0.00002110 0.00000470 0.23D-07 0.82D-08 31.32 5 1 1 1.24360425 -1.00595740 -295.79690500 -0.00000091 -0.00000577 0.40D-09 0.68D-10 40.03 6 1 1 1.24360456 -1.00595749 -295.79690508 -0.00000009 0.00000004 0.69D-11 0.13D-11 48.78 Energies without level shift correction: 6 1 1 1.24360456 -0.93287612 -295.72382372 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00412708 0.00185814 Space S -0.19179886 0.07496658 Space P -0.73695018 0.16677984 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 16.1% 14.3% P 0.3% 58.1% 0.5% Initialization: 5.4% Other: 2.5% Total CPU: 48.8 seconds ===================================== gnormi= 1.00185814 gnorms= 0.07496658 gnormp= 0.16677984 gnorm= 1.24360456 ecorri= -0.00412708 ecorrs= -0.19179886 ecorrp= -0.73695018 ecorr= -1.00595749 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9235447 22222/222\222/022\ 0.1909217 222220222022220222 -0.1768261 2222/0222\2222/22\ 0.1298653 222222222222200220 -0.1289087 2222/\2222222/\220 0.0832810 2222//2222222\\220 0.0815843 222220222222200222 -0.0564706 22222/222/222\022\ -0.0562677 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 0.00185814 -0.00412707 0.99705663 Singles 0.07496658 -0.19179882 -0.41364867 Pairs 0.16677984 -0.73695015 -1.58936545 Total 1.24360456 -0.93287604 -1.00595749 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79094760 Nuclear energy 212.85767471 Kinetic energy 295.01389179 One electron energy -820.50014337 Two electron energy 311.84556358 Virial quotient -1.00265416 Correlation energy -1.00595749 !RSPT2 STATE 1.1 Energy -295.796905084318 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> -295.604385232317 Correlation energy -1.01159474 !RSPT3 STATE 1.1 Energy -295.802542336623 ********************************************************************************************************************************** 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 * 552.75 524.17 3.54 24.92 0.01 REAL TIME * 561.99 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: 2 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.70350074 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.41D-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= 0.12D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34725309 Zeroth-order valence energy: -22.47626934 Zeroth-order total energy: -157.96584772 First-order energy: -136.73765301 Diagonal Coupling coefficients finished. Storage:16343190 words, CPU-Time: 0.91 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 1.09951337 -0.02985401 -294.73335475 -0.02985401 -0.96605535 0.10D+00 0.17D+00 5.03 2 1 1 1.26776930 -1.04436819 -295.74786892 -1.01451418 0.00215170 0.33D-03 0.18D-03 21.21 3 1 1 1.26714670 -1.04533690 -295.74883763 -0.00096871 -0.00099145 0.51D-05 0.51D-06 37.38 4 1 1 1.26722213 -1.04536958 -295.74887032 -0.00003268 0.00002220 0.76D-07 0.11D-07 53.53 5 1 1 1.26722722 -1.04537126 -295.74887199 -0.00000168 -0.00000935 0.20D-08 0.11D-09 69.67 6 1 1 1.26722762 -1.04537137 -295.74887211 -0.00000012 0.00000032 0.60D-10 0.28D-11 85.82 7 1 1 1.26722774 -1.04537141 -295.74887215 -0.00000003 -0.00000014 0.23D-11 0.57D-13 101.94 Energies without level shift correction: 7 1 1 1.26722774 -0.96520309 -295.66870382 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00386084 0.00209237 Space S -0.22731551 0.09822460 Space P -0.73402674 0.16691076 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 13.6% 22.4% P 0.2% 57.9% 0.3% Initialization: 1.4% Other: 2.1% Total CPU: 101.9 seconds ===================================== gnormi= 1.00209237 gnorms= 0.09822460 gnormp= 0.16691076 gnorm= 1.26722774 ecorri= -0.00386084 ecorrs= -0.22731551 ecorrp= -0.73402674 ecorr= -1.04537141 Reference coefficients greater than 0.0500000 ============================================= 2222202222222202// 0.9043862 222220222222/2/220 0.1591262 22222022//22220222 -0.1519607 22222/222\22/2022/ -0.1393134 2222202222222//2/\ 0.1085560 2222222222222002// -0.1072015 22222/222\222/02/2 0.0868557 2222//2222222202/\ -0.0852856 222/2/222222220220 -0.0821624 2222//2222222\\2// 0.0813199 2222/\2222222/\2// 0.0667715 2222/0222\2222/2/2 0.0633848 222/20222/2222\22/ 0.0595586 222220222222//0222 -0.0552861 2222202222222022// -0.0517342 2222202222222//2\/ 0.0515639 22222/222\22///22\ -0.0509926 22222/222\2222/2/0 -0.0509089 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00209237 -0.00386084 1.03700837 Singles 0.09822460 -0.22731551 -0.49239199 Pairs 0.16691076 -0.73402674 -1.58998779 Total 1.26722774 -0.96520309 -1.04537141 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.70350074 Nuclear energy 212.85767471 Kinetic energy 294.95159934 One electron energy -820.63773315 Two electron energy 312.03118630 Virial quotient -1.00270306 Correlation energy -1.04537141 !RSPT2 STATE 1.2 Energy -295.748872145106 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -295.514770215704 Correlation energy -1.02806320 !RSPT3 STATE 1.2 Energy -295.731563933078 ********************************************************************************************************************************** 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 * 1441.07 888.32 524.17 3.54 24.92 0.01 REAL TIME * 1462.53 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 -294.79094760 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.65D-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= 0.12D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34725309 Zeroth-order valence energy: -15.94492186 Zeroth-order total energy: -151.43450024 First-order energy: -143.35644736 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.79 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 1.07023102 -0.02106931 -294.81201690 -0.02106931 -0.92329319 0.70D-01 0.17D+00 3.79 2 1 1 1.23721529 -0.99648524 -295.78743283 -0.97541593 0.00074623 0.14D-03 0.15D-03 12.60 3 1 1 1.23756675 -0.99741451 -295.78836211 -0.00092927 -0.00071347 0.20D-05 0.33D-06 21.39 4 1 1 1.23761320 -0.99743387 -295.78838147 -0.00001936 0.00000430 0.16D-07 0.65D-08 30.22 5 1 1 1.23761521 -0.99743453 -295.78838212 -0.00000066 -0.00000492 0.25D-09 0.50D-10 39.02 6 1 1 1.23761548 -0.99743460 -295.78838220 -0.00000008 0.00000004 0.38D-11 0.89D-12 47.85 Energies without level shift correction: 6 1 1 1.23761548 -0.92614996 -295.71709756 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00399932 0.00172944 Space S -0.18668963 0.07004606 Space P -0.73546101 0.16583998 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 16.7% 14.7% P 0.3% 59.2% 0.5% Initialization: 2.6% Other: 2.7% Total CPU: 47.8 seconds ===================================== gnormi= 1.00172944 gnorms= 0.07004606 gnormp= 0.16583998 gnorm= 1.23761548 ecorri= -0.00399932 ecorrs= -0.18668963 ecorrp= -0.73546101 ecorr= -0.99743460 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9235447 22222/222\222/022\ 0.1909217 222220222022220222 -0.1768261 2222/0222\2222/22\ 0.1298653 222222222222200220 -0.1289087 2222/\2222222/\220 0.0832810 2222//2222222\\220 0.0815843 222220222222200222 -0.0564706 22222/222/222\022\ -0.0562677 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 0.00172944 -0.00399932 0.98882025 Singles 0.07004606 -0.18668960 -0.40211777 Pairs 0.16583998 -0.73546098 -1.58413708 Total 1.23761548 -0.92614990 -0.99743460 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79094760 Nuclear energy 212.85767471 Kinetic energy 295.00463363 One electron energy -820.49140513 Two electron energy 311.84534822 Virial quotient -1.00265673 Correlation energy -0.99743460 !RSPT2 STATE 1.1 Energy -295.788382198925 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> -295.608718468300 Correlation energy -1.01208588 !RSPT3 STATE 1.1 Energy -295.803033473345 ********************************************************************************************************************************** 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 * 1965.35 524.28 888.32 524.17 3.54 24.92 0.01 REAL TIME * 1992.27 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: 2 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.70350074 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.41D-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= 0.12D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34725309 Zeroth-order valence energy: -15.35245262 Zeroth-order total energy: -150.84203100 First-order energy: -143.86146973 Diagonal Coupling coefficients finished. Storage:16343190 words, CPU-Time: 0.85 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 1.08534064 -0.02560219 -294.72910293 -0.02560219 -0.94835198 0.85D-01 0.17D+00 4.77 2 1 1 1.25091270 -1.02177631 -295.72527704 -0.99617412 0.00193957 0.23D-03 0.15D-03 20.80 3 1 1 1.25016127 -1.02253030 -295.72603104 -0.00075399 -0.00083270 0.30D-05 0.39D-06 36.83 4 1 1 1.25022861 -1.02255773 -295.72605847 -0.00002743 0.00001691 0.33D-07 0.74D-08 52.96 5 1 1 1.25023091 -1.02255851 -295.72605924 -0.00000078 -0.00000663 0.64D-09 0.63D-10 69.02 6 1 1 1.25023124 -1.02255860 -295.72605934 -0.00000010 0.00000020 0.14D-10 0.12D-11 85.03 Energies without level shift correction: 6 1 1 1.25023124 -0.94748923 -295.65098997 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00356380 0.00172845 Space S -0.21438713 0.08425368 Space P -0.72953830 0.16424911 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 13.7% 22.2% P 0.2% 57.6% 0.3% Initialization: 1.6% Other: 2.0% Total CPU: 85.0 seconds ===================================== gnormi= 1.00172845 gnorms= 0.08425368 gnormp= 0.16424911 gnorm= 1.25023124 ecorri= -0.00356380 ecorrs= -0.21438713 ecorrp= -0.72953830 ecorr= -1.02255860 Reference coefficients greater than 0.0500000 ============================================= 2222202222222202// 0.9043862 222220222222/2/220 0.1591262 22222022//22220222 -0.1519607 22222/222\22/2022/ -0.1393134 2222202222222//2/\ 0.1085560 2222222222222002// -0.1072015 22222/222\222/02/2 0.0868557 2222//2222222202/\ -0.0852856 222/2/222222220220 -0.0821624 2222//2222222\\2// 0.0813199 2222/\2222222/\2// 0.0667715 2222/0222\2222/2/2 0.0633848 222/20222/2222\22/ 0.0595586 222220222222//0222 -0.0552861 2222202222222022// -0.0517342 2222202222222//2\/ 0.0515639 22222/222\22///22\ -0.0509926 22222/222\2222/2/0 -0.0509089 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00172845 -0.00356380 1.01486619 Singles 0.08425368 -0.21438706 -0.46274588 Pairs 0.16424911 -0.72953828 -1.57467891 Total 1.25023124 -0.94748914 -1.02255860 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.70350074 Nuclear energy 212.85767471 Kinetic energy 294.94982188 One electron energy -820.67395598 Two electron energy 312.09022193 Virial quotient -1.00263176 Correlation energy -1.02255860 !RSPT2 STATE 1.2 Energy -295.726059338836 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -295.525903265495 Correlation energy -1.02819331 !RSPT3 STATE 1.2 Energy -295.731694045201 ********************************************************************************************************************************** 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 * 2808.09 842.74 524.28 888.32 524.17 3.54 24.92 0.01 REAL TIME * 2844.79 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.731694045201 RS3 RS3 RS3 RS3 MULTI -295.73169405 -295.80303347 -295.73156393 -295.80254234 -294.70350074 ********************************************************************************************************************************** Molpro calculation terminated