Working directory : /state/partition1/1191647/molpro.lAO5KggwVg/ Global scratch directory : /state/partition1/1191647/molpro.lAO5KggwVg/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1191647/molpro.lAO5KggwVg/ 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 X Sigma(+)(g) and 1Delta state 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,0,2 wf,18,4,0 lquant,2 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3,ipea=0.25 wf,18,1,0 state,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * C3, CASPT3(12,12)/aug-cc-pVTZ calculation between X Sigma(+)(g) and 1D 64 bit serial version DATE: 05-Dec-21 TIME: 22:52:31 ********************************************************************************************************************************** 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: 0.23 SEC, REAL TIME: 0.28 SEC SORT2 READ 4961010. AND WROTE 6034062. INTEGRALS IN 187 RECORDS. CPU TIME: 0.22 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 * 1.47 1.37 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 2 State symmetry 2: Projection for operator LZ squared value = 2 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) State symmetry 2 Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 28040 (106672 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: 0.33333 0.33333 Weight factors for state symmetry 2: 0.33333 Number of orbital rotations: 320 ( 9 closed/active, 73 closed/virtual, 0 active/active, 238 active/virtual ) Total number of variables: 320736 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 45 149 0 -113.29294215 -113.45906382 -0.16612167 0.22299414 0.00033445 0.00031714 0.18E+01 21.05 2 11 70 0 -113.44668076 -113.45026601 -0.00358525 0.07827461 0.00015880 0.00033750 0.20E+00 29.95 3 5 42 0 -113.45027947 -113.45027971 -0.00000024 0.00065349 0.00000906 0.00001164 0.10E-02 35.26 4 7 40 0 -113.45027971 -113.45027971 -0.00000000 0.00000067 0.00000000 0.00000001 0.27E-05 40.45 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.15E-07) Final energy: -113.45027971 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99804 2.1 2.00000 0.00000 2 1 s 0.99832 3.1 1.00000 0.00000 1 2 s 0.77755 1 4 s -0.35794 1 5 s -0.25758 2 2 s 0.56763 2 1 pz -0.35726 4.1 1.00000 0.00000 1 2 s -0.33138 2 2 s 0.71399 2 1 pz 0.67234 5.1 1.00000 0.00000 1 2 s 1.36278 1 5 s 0.41183 2 2 s -0.84444 2 5 s -0.25161 2 1 pz 1.23307 1.2 1.00000 0.00000 1 1 px 0.64902 2 1 px 0.60446 2.2 1.00000 0.00000 1 1 px -0.96237 2 1 px 0.97732 1.3 1.00000 0.00000 1 1 py 0.64902 2 1 py 0.60446 2.3 1.00000 0.00000 1 1 py -0.96237 2 1 py 0.97732 1.5 2.00000 0.00000 2 1 s 0.99979 2.5 1.00000 0.00000 1 1 pz 0.65444 2 2 s 0.78351 2 1 pz -0.37222 3.5 1.00000 0.00000 1 1 pz -0.38242 2 2 s 0.52802 2 4 s 0.29434 2 1 pz 0.84350 4.5 1.00000 0.00000 1 1 pz 1.80758 1 3 pz 0.66401 2 2 s -1.01258 2 4 s -1.69192 2 5 s -0.48907 2 1 pz 1.17094 2 3 pz 0.61487 1.6 1.00000 0.00000 2 1 px 0.98652 1.7 1.00000 0.00000 2 1 py 0.98652 CI Coefficients of symmetry 1 ============================= 220 20 20 220 0 0 0.91182928 0.00000000 220 20 20 200 0 2 -0.05558641 0.50151095 220 20 20 200 2 0 -0.05558641 -0.50151095 200 20 20 220 0 2 -0.06048240 -0.37655783 200 20 20 220 2 0 -0.06048240 0.37655783 220 00 20 220 2 0 -0.12044637 -0.00498152 220 20 00 220 0 2 -0.12044637 0.00498152 220 a0 b0 220 b a -0.09856947 0.00000000 220 b0 a0 220 a b -0.09856947 0.00000000 2a0 b0 20 2a0 b 2 -0.00042001 0.08593056 2b0 a0 20 2b0 a 2 -0.00042001 0.08593056 2a0 20 b0 2a0 2 b -0.00042001 -0.08593056 2b0 20 a0 2b0 2 a -0.00042001 -0.08593056 220 a0 a0 220 b b 0.08060455 0.00000000 220 b0 b0 220 a a 0.08060455 0.00000000 220 00 20 200 2 2 0.00770077 -0.07519654 220 20 00 200 2 2 0.00770077 0.07519654 2a0 20 2b 2a0 0 b 0.00191300 -0.06794676 2b0 20 2a 2b0 0 a 0.00191300 -0.06794676 2a0 2b 20 2a0 b 0 0.00191300 0.06794676 2b0 2a 20 2b0 a 0 0.00191300 0.06794676 200 00 20 220 2 2 0.00789936 0.06646671 200 20 00 220 2 2 0.00789936 -0.06646670 220 02 20 220 0 0 -0.06024068 0.00061536 220 20 02 220 0 0 -0.06024068 -0.00061536 2a0 b0 20 2b0 a 2 0.01230819 -0.05893013 2b0 a0 20 2a0 b 2 0.01230819 -0.05893013 2a0 20 b0 2b0 2 a 0.01230819 0.05893013 2b0 20 a0 2a0 2 b 0.01230819 0.05893013 220 b0 2b 200 a a 0.00414540 0.05701544 220 a0 2a 200 b b 0.00414540 0.05701544 220 2a a0 200 b b 0.00414540 -0.05701544 220 2b b0 200 a a 0.00414540 -0.05701544 200 a0 2a 220 b b 0.00386117 -0.05126304 200 b0 2b 220 a a 0.00386117 -0.05126304 200 2b b0 220 a a 0.00386117 0.05126304 200 2a a0 220 b b 0.00386117 0.05126304 Energy: -113.57239827 -113.38922043 CI Coefficients of symmetry 4 ============================= 220 20 20 200 a b 0.50151095 220 20 20 200 b a -0.50151095 200 20 20 220 a b -0.37655783 200 20 20 220 b a 0.37655783 2b0 20 a0 2b0 a 2 -0.08593056 2a0 20 b0 2a0 b 2 -0.08593056 2a0 b0 20 2a0 2 b -0.08593055 2b0 a0 20 2b0 2 a -0.08593055 220 b0 a0 200 2 2 0.07519654 220 a0 b0 200 2 2 -0.07519654 2b0 20 2a 2b0 a 0 -0.06794676 2a0 20 2b 2a0 b 0 -0.06794676 2a0 2b 20 2a0 0 b -0.06794675 2b0 2a 20 2b0 0 a -0.06794675 200 a0 b0 220 2 2 0.06646670 200 b0 a0 220 2 2 -0.06646670 2a0 20 b0 2b0 a 2 0.05893014 2b0 20 a0 2a0 b 2 0.05893014 2b0 a0 20 2a0 2 b 0.05893012 2a0 b0 20 2b0 2 a 0.05893012 220 20 bb 200 a a -0.05701544 220 20 aa 200 b b -0.05701544 220 aa 20 200 b b 0.05701544 220 bb 20 200 a a 0.05701544 200 20 bb 220 a a 0.05126304 200 20 aa 220 b b 0.05126304 200 aa 20 220 b b -0.05126304 200 bb 20 220 a a -0.05126304 Energy: -113.38922043 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -113.450279707072 Nuclear energy 36.68294645 Kinetic energy 113.73166149 One electron energy -224.30920033 Two electron energy 74.17597417 Virial ratio 1.99752592 !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 -113.389220425970 Nuclear energy 36.68294645 Kinetic energy 113.29524314 One electron energy -224.28955889 Two electron energy 74.21739201 Virial ratio 2.00082949 !MCSCF STATE 2.1 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 -113.389220425969 Nuclear energy 36.68294645 Kinetic energy 113.29524314 One electron energy -224.28955889 Two electron energy 74.21739201 Virial ratio 2.00082949 !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 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> 4.000000000000 !MCSCF expec <1.4|LZLZ|1.4> 4.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.30585 2 1 s 0.99915 2.1 2.00000 -11.26240 1 1 s 0.99889 3.1 1.98413 -1.07154 1 2 s 0.74567 1 4 s -0.35936 1 5 s -0.25113 2 2 s 0.61375 2 1 pz -0.33094 4.1 1.47606 -0.39577 1 2 s -0.43000 2 2 s 0.71576 2 1 pz 0.63952 5.1 0.02551 0.69177 1 2 s 1.35301 1 5 s 0.41715 2 2 s -0.80996 2 5 s -0.25431 2 1 pz 1.25763 1.2 1.89070 -0.44523 1 1 px 0.64666 2 1 px 0.60685 2.2 0.07149 0.33347 1 1 px -0.96396 2 1 px 0.97584 1.3 1.89070 -0.44523 1 1 py 0.64666 2 1 py 0.60685 2.3 0.07149 0.33347 1 1 py -0.96396 2 1 py 0.97584 1.5 2.00000 -11.30569 2 1 s 0.99979 2.5 1.97190 -0.90034 1 1 pz 0.62964 2 2 s 0.80834 2 1 pz -0.34683 3.5 1.16479 -0.32208 1 1 pz -0.46212 2 2 s 0.52903 2 4 s 0.35088 2 1 pz 0.82053 4.5 0.01222 1.18003 1 1 pz 1.79774 1 3 pz 0.66111 2 2 s -0.99233 2 4 s -1.68257 2 5 s -0.48972 2 1 pz 1.19481 2 3 pz 0.60973 1.6 0.72051 -0.09380 2 1 px 0.98652 1.7 0.72051 -0.09380 2 1 py 0.98652 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 0.91526453 0.00000000 220 20 20 200 0 2 -0.05423368 0.50020082 220 20 20 200 2 0 -0.05423368 -0.50020082 200 20 20 220 0 2 -0.05842564 -0.37650432 200 20 20 220 2 0 -0.05842564 0.37650432 220 20 00 220 0 2 -0.12143747 0.00538034 220 00 20 220 2 0 -0.12143747 -0.00538034 220 a0 b0 220 b a -0.09929524 0.00000000 220 b0 a0 220 a b -0.09929524 0.00000000 2a0 b0 20 2a0 b 2 -0.00042353 0.08525798 2b0 a0 20 2b0 a 2 -0.00042353 0.08525798 2a0 20 b0 2a0 2 b -0.00042353 -0.08525798 2b0 20 a0 2b0 2 a -0.00042353 -0.08525798 220 a0 a0 220 b b 0.08109628 0.00000000 220 b0 b0 220 a a 0.08109628 0.00000000 220 00 20 200 2 2 0.00754472 -0.07460270 220 20 00 200 2 2 0.00754472 0.07460270 2a0 20 2b 2a0 0 b 0.00215316 -0.06751967 2b0 20 2a 2b0 0 a 0.00215316 -0.06751967 2a0 2b 20 2a0 b 0 0.00215316 0.06751967 2b0 2a 20 2b0 a 0 0.00215316 0.06751967 200 00 20 220 2 2 0.00758350 0.06621106 200 20 00 220 2 2 0.00758350 -0.06621106 220 20 02 220 0 0 -0.06045229 -0.00066126 220 02 20 220 0 0 -0.06045229 0.00066126 2a0 b0 20 2b0 a 2 0.01197207 -0.05923576 2b0 a0 20 2a0 b 2 0.01197207 -0.05923576 2a0 20 b0 2b0 2 a 0.01197207 0.05923576 2b0 20 a0 2a0 2 b 0.01197207 0.05923576 220 a0 2a 200 b b 0.00389323 0.05675964 220 b0 2b 200 a a 0.00389323 0.05675964 220 2a a0 200 b b 0.00389323 -0.05675964 220 2b b0 200 a a 0.00389323 -0.05675964 200 b0 2b 220 a a 0.00363509 -0.05133618 200 a0 2a 220 b b 0.00363509 -0.05133618 200 2b b0 220 a a 0.00363509 0.05133618 200 2a a0 220 b b 0.00363509 0.05133618 Energy: -113.57239827 -113.38922043 CI Coefficients of symmetry 4 ============================= 220 20 20 200 a b 0.50020082 220 20 20 200 b a -0.50020082 200 20 20 220 a b -0.37650432 200 20 20 220 b a 0.37650432 2b0 20 a0 2b0 a 2 -0.08525798 2a0 20 b0 2a0 b 2 -0.08525798 2a0 b0 20 2a0 2 b -0.08525797 2b0 a0 20 2b0 2 a -0.08525797 220 b0 a0 200 2 2 0.07460270 220 a0 b0 200 2 2 -0.07460270 2b0 20 2a 2b0 a 0 -0.06751968 2a0 20 2b 2a0 b 0 -0.06751968 2a0 2b 20 2a0 0 b -0.06751967 2b0 2a 20 2b0 0 a -0.06751967 200 b0 a0 220 2 2 -0.06621107 200 a0 b0 220 2 2 0.06621107 2a0 20 b0 2b0 a 2 0.05923576 2b0 20 a0 2a0 b 2 0.05923576 2b0 a0 20 2a0 2 b 0.05923576 2a0 b0 20 2b0 2 a 0.05923576 220 20 bb 200 a a -0.05675963 220 20 aa 200 b b -0.05675963 220 aa 20 200 b b 0.05675963 220 bb 20 200 a a 0.05675963 200 20 bb 220 a a 0.05133617 200 20 aa 220 b b 0.05133617 200 aa 20 220 b b -0.05133617 200 bb 20 220 a a -0.05133617 Energy: -113.38922043 ********************************************************************************************************************************** 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 * 45.52 44.05 1.37 REAL TIME * 47.63 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 2 Number of reference states: 2 Roots: 1 2 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) Valence orbitals related to previous ones by unitary transformation. Operators transformed. Number of p-space configurations: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -113.57239827 2 -113.38922043 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.30D-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= 0.72D-02 FXMAX= 0.65D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 36.68294645 Core energy: -117.45788359 Zeroth-order valence energy: -4.48650001 -4.07491792 Zeroth-order total energy: -85.26143715 -84.84985506 First-order energy: -28.31096112 -28.53936537 Diagonal Coupling coefficients finished. Storage:17368976 words, CPU-Time: 10.45 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 1.03514858 -0.01054457 -113.58294284 -0.01054457 -0.21841950 0.35D-01 0.28D-01 22.07 1 2 2 1.03469627 -0.01040888 -113.39962931 -0.01040888 -0.21395476 0.35D-01 0.29D-01 22.07 2 1 1 1.06234875 -0.23631228 -113.80871055 -0.22576770 -0.00005703 0.71D-04 0.13D-03 31.01 2 2 2 1.06393222 -0.23281845 -113.62203888 -0.22240957 -0.00026871 0.10D-03 0.14D-03 31.01 3 1 1 1.06256141 -0.23701249 -113.80941076 -0.00070021 -0.00046625 0.18D-05 0.69D-06 39.96 3 2 2 1.06435480 -0.23362590 -113.62284632 -0.00080744 -0.00047201 0.21D-05 0.11D-05 39.96 4 1 1 1.06267401 -0.23705318 -113.80945145 -0.00004069 -0.00000066 0.14D-07 0.22D-07 48.90 4 2 2 1.06450884 -0.23367988 -113.62290031 -0.00005398 -0.00000127 0.25D-07 0.23D-07 48.90 5 1 1 1.06268015 -0.23705513 -113.80945340 -0.00000195 -0.00000475 0.49D-09 0.29D-09 57.86 5 2 2 1.06451621 -0.23368221 -113.62290264 -0.00000233 -0.00000489 0.53D-09 0.42D-09 57.86 6 1 1 1.06268172 -0.23705560 -113.80945387 -0.00000047 -0.00000005 0.80D-11 0.86D-11 66.78 6 2 2 1.06451854 -0.23368291 -113.62290334 -0.00000070 -0.00000005 0.12D-10 0.83D-11 66.78 7 1 1 1.06268183 -0.23705563 -113.80945390 -0.00000003 -0.00000007 0.23D-12 0.20D-12 75.71 7 2 2 1.06451867 -0.23368295 -113.62290338 -0.00000004 -0.00000007 0.24D-12 0.26D-12 75.71 Energies without level shift correction: 7 1 1 1.06268183 -0.21825108 -113.79064935 7 2 2 1.06451867 -0.21432735 -113.60354778 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I 0.00000000 -0.00000000 Space S -0.10011794 0.03518808 Space P -0.11813314 0.02749375 Energy contributions for state 2.1: =================================== Energy contr. SQ.Norm of FOWF Space I 0.00000000 0.00000000 Space S -0.09478388 0.03501363 Space P -0.11954347 0.02950503 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.1% S 1.2% 9.3% P 3.2% 60.8% 0.1% Initialization: 15.5% Other: 0.8% Total CPU: 75.7 seconds ===================================== gnormi= 1.00000000 gnorms= 0.03518808 gnormp= 0.02749375 gnorm= 1.06268183 ecorri= 0.00000000 ecorrs= -0.10011794 ecorrp= -0.11813314 ecorr= -0.23705563 gnormi= 1.00000000 gnorms= 0.03501363 gnormp= 0.02950503 gnorm= 1.06451867 ecorri= 0.00000000 ecorrs= -0.09478388 ecorrp= -0.11954347 ecorr= -0.23368295 Reference coefficients greater than 0.0500000 ============================================= 220202022000 0.9152645 -0.0000000 220202020020 -0.0542337 -0.5002045 220202020002 -0.0542337 0.5002022 200202022020 -0.0584256 0.3765051 200202022002 -0.0584256 -0.3765033 2/020\02/02\ -0.0123956 -0.1444910 2/0\0202/0\2 -0.0123956 0.1444901 220/0/0220\\ 0.1404629 -0.0000001 220200022002 -0.1214375 0.0053803 220002022020 -0.1214375 -0.0053804 220/0\0220/\ 0.1174942 0.0000000 2202//0200\\ 0.0067433 -0.0983107 220/02/200\\ 0.0067433 0.0983103 2002//0220\\ 0.0062962 0.0889180 200/02/220\\ 0.0062962 -0.0889176 2/02\202/0\0 -0.0326331 0.0862005 2/0202\2/00\ -0.0326331 -0.0862000 2/02/202\0\0 -0.0639808 -0.0845908 2/0202/2\00\ -0.0639808 0.0845904 220200020022 0.0075447 0.0745994 220002020022 0.0075447 -0.0745988 220/\/\22000 -0.0731950 -0.0000000 200200022022 0.0075835 -0.0662087 200002022022 0.0075835 0.0662083 220200222000 -0.0604523 -0.0006612 220022022000 -0.0604523 0.0006613 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 0.10874411 Singles 0.03518808 -0.10011794 -0.21748823 Pairs 0.02749375 0.00000000 -0.12831151 Total 1.06268183 -0.10011793 -0.23705563 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -113.57239827 Nuclear energy 36.68294645 Kinetic energy 113.78584631 One electron energy -224.14099645 Two electron energy 73.64859609 Virial quotient -1.00020747 Correlation energy -0.23705563 !RSPT2 STATE 1.1 Energy -113.809453901818 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 2.1 ===================== 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 0.23368294 Singles 0.03501363 -0.09478387 -0.20668734 Pairs 0.02950503 -0.11954347 -0.26067855 Total 1.06451867 -0.21432734 -0.23368295 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -113.38922043 Nuclear energy 36.68294645 Kinetic energy 113.48709288 One electron energy -224.16910881 Two electron energy 73.86325898 Virial quotient -1.00119670 Correlation energy -0.23368295 !RSPT2 STATE 2.1 Energy -113.622903376206 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -113.814237204236 !RSPT trans <2.1|H|1.1> -0.000000074532 !RSPT expec <2.1|H|2.1> -113.623211741690 Correlation energy -0.25699785 !RSPT3 STATE 1.1 Energy -113.829396119222 Correlation energy -0.24908813 !RSPT3 STATE 2.1 Energy -113.638308558894 Norm of relaxed reference (orig): 1.00000000 1.00000000 Norm of relaxed reference (rot): 0.94101540 0.93939166 Mixing coefficients for state 1.1: 0.97005948 0.00000001 Mixing coefficients for state 2.1: -0.00000001 0.96922220 !RSPT2 (rotated) STATE 1.1 Energy -113.790649345634 !RSPT3 (rotated) STATE 1.1 Energy -113.829396119222 Reference energy (rotated): -113.57239827 !RSPT2 (rotated) STATE 2.1 Energy -113.603547770150 !RSPT3 (rotated) STATE 2.1 Energy -113.638308558894 Reference energy (rotated): -113.38922043 ********************************************************************************************************************************** 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 * 368.78 323.25 44.05 1.37 REAL TIME * 375.47 SEC DISK USED * 460.10 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -113.638308558894 RS3 MULTI -113.63830856 -113.38922043 ********************************************************************************************************************************** Molpro calculation terminated