Working directory : /state/partition1/1191646/molpro.L5qUgwmWRb/ Global scratch directory : /state/partition1/1191646/molpro.L5qUgwmWRb/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1191646/molpro.L5qUgwmWRb/ id : irsamc Nodes nprocs compute-13-1.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 ***,C3, CASPT3(12,12)/aug-cc-pVTZ calculation between Sigma(+)(g) states with IPEA memory,800,m GEOMTYP=xyz BOHR GEOMETRY={ C 0.0000000000 0.0000000000 0.0000000000 C 0.0000000000 0.0000000000 2.4534561343 C 0.0000000000 0.0000000000 -2.4534561343} BASIS=AVTZ INT {MULTI occ,5,2,2,0,4,1,1,0 closed,2,0,0,0,1,0,0,0 wf,18,1,0 state,2 lquant,0,0 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3,ipea=0.25 wf,18,1,0 state,2,1,3} 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 * C3, CASPT3(12,12)/aug-cc-pVTZ calculation between Sigma(+)(g) states w 64 bit serial version DATE: 05-Dec-21 TIME: 22:41:38 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 800 MW Total memory per node: 800 MW GA preallocation disabled GA check disabled Variable memory set to 800.0 MW SETTING GEOMTYP = XYZ ZUNIT=BOHR 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 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 0.000000000 2 C 6.00 0.000000000 0.000000000 2.453456134 3 C 6.00 0.000000000 0.000000000 -2.453456134 Bond lengths in Bohr (Angstrom) 1-2 2.453456134 1-3 2.453456134 ( 1.298313074) ( 1.298313074) Bond angles 2-1-3 180.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 201 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 138 ( 30Ag + 19B3u + 19B2u + 8B1g + 27B1u + 14B2g + 14B3g + 7Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 3 ( 2Ag + 0B3u + 0B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 12 ( 3Ag + 2B3u + 2B2u + 0B1g + 3B1u + 1B2g + 1B3g + 0Au ) NUCLEAR REPULSION ENERGY 36.68294645 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 1 2 1 2 Eigenvalues of metric 1 0.431E-04 0.230E-03 0.145E-02 0.178E-02 0.987E-02 0.301E-01 0.417E-01 0.488E-01 2 0.968E-03 0.513E-02 0.129E-01 0.244E-01 0.690E-01 0.102E+00 0.166E+00 0.226E+00 3 0.968E-03 0.513E-02 0.129E-01 0.244E-01 0.690E-01 0.102E+00 0.166E+00 0.226E+00 4 0.417E-01 0.941E-01 0.357E+00 0.552E+00 0.830E+00 0.118E+01 0.190E+01 0.358E+01 5 0.419E-04 0.668E-03 0.768E-03 0.169E-02 0.830E-02 0.184E-01 0.197E-01 0.370E-01 6 0.897E-03 0.770E-02 0.508E-01 0.782E-01 0.157E+00 0.294E+00 0.361E+00 0.428E+00 7 0.897E-03 0.770E-02 0.508E-01 0.782E-01 0.157E+00 0.294E+00 0.361E+00 0.428E+00 8 0.197E-01 0.224E+00 0.419E+00 0.511E+00 0.791E+00 0.170E+01 0.279E+01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 49.021 MB (compressed) written to integral file ( 63.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 6034062. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 6034062 RECORD LENGTH: 524288 Memory used in sort: 6.59 MW SORT1 READ 9629286. AND WROTE 4961010. INTEGRALS IN 15 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.27 SEC SORT2 READ 4961010. AND WROTE 6034062. INTEGRALS IN 187 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.24 SEC FILE SIZES: FILE 1: 79.5 MBYTE, FILE 4: 62.9 MBYTE, TOTAL: 142.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 59.38 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 PROGRAMS * TOTAL INT CPU TIMES * 1.46 1.36 REAL TIME * 1.73 SEC DISK USED * 136.15 MB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) State symmetry 1: Projection for operator LZ squared value = 0 0 Number of closed-shell orbitals: 3 ( 2 0 0 0 1 0 0 0 ) Number of active orbitals: 12 ( 3 2 2 0 3 1 1 0 ) Number of external orbitals: 123 ( 25 17 17 8 23 13 13 7 ) State symmetry 1 Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 28888 (106872 determinants, 853776 intermediate states) Orbital guess generated from atomic densities. Full valence occupancy: 5 2 2 0 4 1 1 0 EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 2 1 1 1 1 2 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 2 1 1 1 1 2 1 1 Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations: 320 ( 9 closed/active, 73 closed/virtual, 0 active/active, 238 active/virtual ) Total number of variables: 214064 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 41 73 0 -113.32148885 -113.47777858 -0.15628973 0.22015200 0.00069876 0.00083765 0.18E+01 11.53 2 11 37 0 -113.46603706 -113.46920477 -0.00316771 0.07378907 0.00006687 0.00009058 0.20E+00 16.90 3 6 22 0 -113.46921556 -113.46921573 -0.00000017 0.00056424 0.00000826 0.00001038 0.87E-03 20.02 4 5 22 0 -113.46921573 -113.46921573 -0.00000000 0.00000128 0.00000001 0.00000007 0.50E-05 23.21 CONVERGENCE REACHED! Final gradient: 0.00000125 ( 0.12E-05) Final energy: -113.46921573 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99800 2.1 2.00000 0.00000 2 1 s 0.99835 3.1 1.00000 0.00000 1 2 s 0.77526 1 4 s -0.35955 1 5 s -0.25759 2 2 s 0.56966 2 1 pz -0.35828 4.1 1.00000 0.00000 1 2 s -0.34370 2 2 s 0.71806 2 1 pz 0.66196 5.1 1.00000 0.00000 1 2 s 1.35965 1 5 s 0.41009 2 2 s -0.81809 2 5 s -0.25214 2 1 pz 1.25520 1.2 1.00000 0.00000 1 1 px 0.64557 2 1 px 0.60188 2.2 1.00000 0.00000 1 1 px -0.98102 2 1 px 0.96433 1.3 1.00000 0.00000 1 1 py 0.64557 2 1 py 0.60188 2.3 1.00000 0.00000 1 1 py -0.98102 2 1 py 0.96433 1.5 2.00000 0.00000 2 1 s 0.99990 2.5 1.00000 0.00000 1 1 pz 0.65420 2 2 s 0.78557 2 1 pz -0.37195 3.5 1.00000 0.00000 1 1 pz -0.40419 2 2 s 0.52761 2 4 s 0.33802 2 1 pz 0.82949 4.5 1.00000 0.00000 1 1 pz 1.81370 1 3 pz 0.65828 2 2 s -0.98982 2 4 s -1.69145 2 5 s -0.48346 2 1 pz 1.18797 2 3 pz 0.60596 1.6 1.00000 0.00000 2 1 px 0.98757 1.7 1.00000 0.00000 2 1 py 0.98757 CI Coefficients of symmetry 1 ============================= 220 20 20 220 0 0 0.91355889 0.01841375 220 20 20 200 0 2 -0.05494922 0.50231143 220 20 20 200 2 0 -0.05494913 0.50229553 200 20 20 220 0 2 -0.06021747 -0.36997704 200 20 20 220 2 0 -0.06021745 -0.36996491 220 00 20 220 2 0 -0.12201754 0.00434493 220 20 00 220 0 2 -0.12201749 0.00434525 220 b0 a0 220 a b -0.09928518 -0.00053972 220 a0 b0 220 b a -0.09928518 -0.00053972 220 00 20 200 2 2 0.00770315 -0.09100477 220 20 00 200 2 2 0.00770313 -0.09100245 2b0 a0 20 2b0 a 2 -0.00038428 0.08918387 2a0 b0 20 2a0 b 2 -0.00038428 0.08918387 2a0 20 b0 2a0 2 b -0.00038427 0.08918116 2b0 20 a0 2b0 2 a -0.00038427 0.08918116 220 a0 a0 220 b b 0.08069634 0.00295767 220 b0 b0 220 a a 0.08069634 0.00295767 200 00 20 220 2 2 0.00798778 0.07876972 200 20 00 220 2 2 0.00798778 0.07876766 2b0 20 2a 2b0 0 a 0.00193577 -0.06727873 2a0 20 2b 2a0 0 b 0.00193577 -0.06727873 2a0 2b 20 2a0 b 0 0.00193577 -0.06727654 2b0 2a 20 2b0 a 0 0.00193577 -0.06727654 2a0 b0 20 2b0 a 2 0.01210567 -0.06315114 2b0 a0 20 2a0 b 2 0.01210567 -0.06315114 2b0 20 a0 2a0 2 b 0.01210566 -0.06314932 2a0 20 b0 2b0 2 a 0.01210566 -0.06314932 220 02 20 220 0 0 -0.06016137 -0.00214144 220 20 02 220 0 0 -0.06016136 -0.00214147 220 20 22 200 0 0 -0.01970298 -0.05612078 220 22 20 200 0 0 -0.01970295 -0.05611929 Energy: -113.57646634 -113.36196511 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -113.576466343468 Nuclear energy 36.68294645 Kinetic energy 113.67586674 One electron energy -224.26466479 Two electron energy 74.00525199 Virial ratio 1.99912558 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -113.361965110476 Nuclear energy 36.68294645 Kinetic energy 113.27466124 One electron energy -224.24898650 Two electron energy 74.20407494 Virial ratio 2.00077073 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2140.2 (density set 1) No non-zero expectation values Expectation values for two-electron operators: !MCSCF expec <1.1|LZLZ|1.1> 0.000000000000 !MCSCF expec <2.1|LZLZ|2.1> 0.000000001014 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.31323 2 1 s 0.99935 2.1 2.00000 -11.26145 1 1 s 0.99899 3.1 1.98309 -1.08011 1 2 s 0.74500 1 4 s -0.36212 1 5 s -0.25292 2 2 s 0.61344 2 1 pz -0.33288 4.1 1.60042 -0.42691 1 2 s -0.42507 2 2 s 0.71103 2 1 pz 0.64207 5.1 0.02617 0.68515 1 2 s 1.35355 1 5 s 0.41260 2 2 s -0.79217 2 5 s -0.25318 2 1 pz 1.27241 1.2 1.88921 -0.44646 1 1 px 0.64967 2 1 px 0.59783 2.2 0.06083 0.33749 1 1 px -0.97831 2 1 px 0.96685 1.3 1.88921 -0.44646 1 1 py 0.64967 2 1 py 0.59784 2.3 0.06083 0.33749 1 1 py -0.97831 2 1 py 0.96685 1.5 2.00000 -11.31294 2 1 s 0.99990 2.5 1.96896 -0.90871 1 1 pz 0.63004 2 2 s 0.80925 2 1 pz -0.34702 3.5 1.35491 -0.36007 1 1 pz -0.46224 2 2 s 0.51695 2 4 s 0.37420 2 1 pz 0.82001 4.5 0.01265 1.17018 1 1 pz 1.80838 1 3 pz 0.65602 2 2 s -0.97627 2 4 s -1.68519 2 5 s -0.48336 2 1 pz 1.20201 2 3 pz 0.60279 1.6 0.57685 -0.07472 2 1 px 0.98757 1.7 0.57688 -0.07472 2 1 py 0.98757 EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 20 20 220 0 0 0.91516506 0.01876763 220 20 20 200 0 2 -0.05352508 0.50106207 220 20 20 200 2 0 -0.05352501 0.50104579 200 20 20 220 0 2 -0.05818025 -0.36972625 200 20 20 220 2 0 -0.05818026 -0.36971384 220 20 00 220 0 2 -0.12282893 0.00460784 220 00 20 220 2 0 -0.12282877 0.00460754 220 b0 a0 220 a b -0.09997143 -0.00055831 220 a0 b0 220 b a -0.09997143 -0.00055831 220 00 20 200 2 2 0.00754943 -0.09034808 220 20 00 200 2 2 0.00754942 -0.09034570 2b0 a0 20 2b0 a 2 -0.00038798 0.08856177 2a0 b0 20 2a0 b 2 -0.00038798 0.08856177 2a0 20 b0 2a0 2 b -0.00038797 0.08855900 2b0 20 a0 2b0 2 a -0.00038797 0.08855900 220 a0 a0 220 b b 0.08126115 0.00302955 220 b0 b0 220 a a 0.08126115 0.00302955 200 00 20 220 2 2 0.00769512 0.07850228 200 20 00 220 2 2 0.00769513 0.07850017 2b0 20 2a 2b0 0 a 0.00217194 -0.06678805 2a0 20 2b 2a0 0 b 0.00217194 -0.06678805 2a0 2b 20 2a0 b 0 0.00217194 -0.06678584 2b0 2a 20 2b0 a 0 0.00217194 -0.06678584 2a0 b0 20 2b0 a 2 0.01176195 -0.06347441 2b0 a0 20 2a0 b 2 0.01176195 -0.06347441 2b0 20 a0 2a0 2 b 0.01176193 -0.06347251 2a0 20 b0 2b0 2 a 0.01176193 -0.06347251 220 20 02 220 0 0 -0.06016558 -0.00222730 220 02 20 220 0 0 -0.06016554 -0.00222726 220 20 22 200 0 0 -0.01906187 -0.05599776 220 22 20 200 0 0 -0.01906187 -0.05599626 Energy: -113.57646634 -113.36196511 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 63.04 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 1700(1) OPER 2 4 2.75 700 1000 520 2140 GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL MULTI INT CPU TIMES * 28.01 26.55 1.36 REAL TIME * 29.63 SEC DISK USED * 136.15 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 3 Number of reference states: 2 Roots: 1 3 Reference symmetry: 1 Singlet Number of electrons: 18 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 9886 conf 28888 CSFs N elec internal: 73789 conf 226512 CSFs N-1 el internal: 69576 conf 339768 CSFs N-2 el internal: 58002 conf 451428 CSFs Number of electrons in valence space: 12 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 2 0 0 0 1 0 0 0 ) Number of active orbitals: 12 ( 3 2 2 0 3 1 1 0 ) Number of external orbitals: 123 ( 25 17 17 8 23 13 13 7 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.04 sec, npass= 1 Memory used: 0.26 MW Number of p-space configurations: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -113.57646634 3 -113.36196511 2 -113.38622186 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.38D-02 Number of N-2 electron functions: 288 Number of N-1 electron functions: 339768 Number of internal configurations: 28888 Number of singly external configurations: 5232152 Number of doubly external configurations: 283672 Total number of contracted configurations: 5544712 Total number of uncontracted configurations: 431683792 Weight factors for SA-density in H0: 0.500000 0.500000 FIMAX= 0.43D-06 FXMAX= 0.13D-06 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 36.68294645 Core energy: -117.45800535 Zeroth-order valence energy: -4.50823277 -4.09034380 Zeroth-order total energy: -85.28329167 -84.86540271 First-order energy: -28.29317467 -28.49656241 Diagonal Coupling coefficients finished. Storage:17368976 words, CPU-Time: 10.44 seconds. Energy denominators for pairs finished in 0 passes. Storage: 972907 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 1.03418787 -0.01025636 -113.58672270 -0.01025636 -0.21597388 0.34D-01 0.27D-01 25.24 1 2 3 1.03340412 -0.01002124 -113.37198635 -0.01002124 -0.21551565 0.33D-01 0.31D-01 25.24 2 1 1 1.06137810 -0.23353047 -113.80999682 -0.22327411 -0.00002671 0.67D-04 0.13D-03 34.18 2 2 3 1.06449776 -0.23406123 -113.59602634 -0.22403999 -0.00006608 0.10D-03 0.14D-03 34.18 3 1 1 1.06157699 -0.23421324 -113.81067958 -0.00068276 -0.00045719 0.18D-05 0.67D-06 43.13 3 2 3 1.06473264 -0.23480761 -113.59677272 -0.00074638 -0.00047080 0.22D-05 0.11D-05 43.13 4 1 1 1.06168617 -0.23425284 -113.81071918 -0.00003960 -0.00000063 0.14D-07 0.22D-07 52.10 4 2 3 1.06488399 -0.23486089 -113.59682601 -0.00005328 0.00000172 0.26D-07 0.25D-07 52.10 5 1 1 1.06169273 -0.23425491 -113.81072126 -0.00000208 -0.00000471 0.49D-09 0.30D-09 61.03 5 2 3 1.06488983 -0.23486277 -113.59682788 -0.00000187 -0.00000503 0.61D-09 0.50D-09 61.03 6 1 1 1.06169427 -0.23425538 -113.81072172 -0.00000046 -0.00000004 0.82D-11 0.86D-11 69.96 6 2 3 1.06489211 -0.23486346 -113.59682857 -0.00000069 -0.00000000 0.16D-10 0.11D-10 69.96 7 1 1 1.06169439 -0.23425541 -113.81072175 -0.00000004 -0.00000007 0.23D-12 0.21D-12 78.88 7 2 3 1.06489222 -0.23486349 -113.59682860 -0.00000003 -0.00000007 0.37D-12 0.47D-12 78.88 Energies without level shift correction: 7 1 1 1.06169439 -0.21574709 -113.79221344 7 2 3 1.06489222 -0.21539582 -113.57736093 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I 0.00000000 -0.00000000 Space S -0.09815275 0.03423685 Space P -0.11759435 0.02745754 Energy contributions for state 2.1: =================================== Energy contr. SQ.Norm of FOWF Space I 0.00000000 -0.00000000 Space S -0.08935101 0.03348166 Space P -0.12604481 0.03141056 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.8% S 1.2% 8.9% P 3.1% 58.4% 0.1% Initialization: 14.9% Other: 0.7% Total CPU: 78.9 seconds ===================================== gnormi= 1.00000000 gnorms= 0.03423685 gnormp= 0.02745754 gnorm= 1.06169439 ecorri= 0.00000000 ecorrs= -0.09815275 ecorrp= -0.11759435 ecorr= -0.23425541 gnormi= 1.00000000 gnorms= 0.03348166 gnormp= 0.03141056 gnorm= 1.06489222 ecorri= 0.00000000 ecorrs= -0.08935101 ecorrp= -0.12604481 ecorr= -0.23486349 Reference coefficients greater than 0.0500000 ============================================= 220202022000 0.9151650 0.0187681 220202020002 -0.0535250 0.5010563 220202020020 -0.0535250 0.5010562 200202022020 -0.0581803 -0.3697190 200202022002 -0.0581803 -0.3697190 2/020\02/02\ -0.0121499 0.1520313 2/0\0202/0\2 -0.0121499 0.1520313 220/0/0220\\ 0.1407485 0.0052571 220002022020 -0.1228289 0.0046115 220200022002 -0.1228289 0.0046115 220/0\0220/\ 0.1186817 -0.0019171 220200020022 0.0075494 -0.0903453 220002020022 0.0075494 -0.0903453 2/0202\2/00\ -0.0323448 -0.0850672 2/02\202/0\0 -0.0323448 -0.0850672 2/0202/2\00\ -0.0635467 0.0840163 2/02/202\0\0 -0.0635467 0.0840163 200200022022 0.0076951 0.0784990 200002022022 0.0076951 0.0784990 2202//0200\\ 0.0066199 0.0763422 220/02/200\\ 0.0066199 0.0763422 220/\/\22000 -0.0731141 -0.0014059 2002//0220\\ 0.0061811 -0.0713198 200/02/220\\ 0.0061811 -0.0713198 220200222000 -0.0601655 -0.0022284 220022022000 -0.0601655 -0.0022284 220222020000 -0.0190619 -0.0559971 220202220000 -0.0190619 -0.0559970 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals -0.00000000 0.00000000 0.10759630 Singles 0.03423685 -0.09815274 -0.21314597 Pairs 0.02745754 -0.00094247 -0.12870575 Total 1.06169439 -0.09909521 -0.23425541 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -113.57646634 Nuclear energy 36.68294645 Kinetic energy 113.76797166 One electron energy -224.12087265 Two electron energy 73.62720444 Virial quotient -1.00037577 Correlation energy -0.23425541 !RSPT2 STATE 1.1 Energy -113.810721754901 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals -0.00000000 0.00000000 0.23486348 Singles 0.03348166 -0.08935101 -0.19485327 Pairs 0.03141056 -0.12604481 -0.27487370 Total 1.06489222 -0.21539582 -0.23486349 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -113.36196511 Nuclear energy 36.68294645 Kinetic energy 113.47154984 One electron energy -224.11359088 Two electron energy 73.83381583 Virial quotient -1.00110405 Correlation energy -0.23486349 !RSPT2 STATE 3.1 Energy -113.596828601381 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT overlap <3.1||1.1> -0.000088355816 !RSPT expec <1.1|H|1.1> -113.815315275944 !RSPT trans <3.1|H|1.1> 0.010487949765 !RSPT expec <3.1|H|3.1> -113.597212330815 Correlation energy -0.25358458 !RSPT3 STATE 1.1 Energy -113.830050921725 Correlation energy -0.25051295 !RSPT3 STATE 3.1 Energy -113.612478056149 Norm of relaxed reference (orig): 1.00000000 1.00000000 Norm of relaxed reference (rot): 0.94189028 0.93906247 Mixing coefficients for state 1.1: 0.97050860 -0.00182622 Mixing coefficients for state 2.1: 0.00191471 0.96905046 !RSPT2 (rotated) STATE 1.1 Energy -113.792213649922 !RSPT3 (rotated) STATE 1.1 Energy -113.830051878120 Reference energy (rotated): -113.57646558 !RSPT2 (rotated) STATE 2.1 Energy -113.577360740812 !RSPT3 (rotated) STATE 2.1 Energy -113.612477007514 Reference energy (rotated): -113.36196595 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 63.04 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 1700(1) OPER 2 4 2.75 700 1000 520 2140 GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RS3 MULTI INT CPU TIMES * 354.03 326.02 26.55 1.36 REAL TIME * 360.25 SEC DISK USED * 460.76 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -113.612477007514 RS3 MULTI -113.61247701 -113.36196511 ********************************************************************************************************************************** Molpro calculation terminated