Orca 6.1.x STABLE 1 2 3 4 5 6 17s11p7d1f 10s7p1d 10s7p1d 7s4p1d 7s4p1d 4s 10s6p4d1f 6s3p1d 6s3p1d 3s2p1d 3s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 Fe P P P Cl N C C H C H C C H C C H H H C C H C H C C H C C H H H C C H C H C C H C C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C N C H H H 1 2 2 2 3 4 5 5 6 5 6 5 5 6 5 5 6 6 6 5 5 6 5 6 5 5 6 5 5 6 6 6 5 5 6 5 6 5 5 6 5 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 4 5 6 6 6 704.6713830000002 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Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4433 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18-Cl+NCMe-1e HFTyp UHF Charge 0 Mult 4 NEL 411 Dim 863 ENuc 9393.2255145931 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 100 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 300 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4433 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18-Cl+NCMe-1e HFTyp UHF Charge 0 Mult 4 NEL 411 Dim 863 ENuc 9430.3290405345 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 300 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 PBE0 D4 DKH2 DKH-def2-SV(P) def2-tzvp/c Opt Freq UNO UCO NormalPrint CPCM(acetonitrile) pal nprocs=24 end %maxcore 6000 %basis newgto Fe "DKH-def2-TZVP" end end 26 15 15 15 17 7 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 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Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8164 Cavity Volume 6106.4278 Cavity Surface-area 2551.1971 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s -4466.89254868127591 9393.22551459309943 -13860.07654903007460 -24868.56114074420839 11008.48459171413378 -0.04131735959118 -9007.11528719896523 4540.22273851769023 1.98384876820815 206.999429381806 203.999408270789 410.998837652595 -298.356759120057 -14.321105159795 -312.677864279852 3.822253 1.5 3.750000 0.072253 QR-MO GENERATION Dim = 863 Mult = 4 NEl = 411 N(DOMO) = 204 N(SOMO) = 3 N(VMO) = 656 -0.191129806 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8195 Cavity Volume 6120.6543 Cavity Surface-area 2571.2586 Calculating surface distance matrix done! ( 1.3s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.5s 3.818966 1.5 3.750000 0.068966 -0.190436923 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8227 Cavity Volume 6128.5845 Cavity Surface-area 2576.5407 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.5s 3.815338 1.5 3.750000 0.065338 -0.190103819 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8182 Cavity Volume 6123.8933 Cavity Surface-area 2573.9312 Calculating surface distance matrix done! ( 1.3s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.5s 3.812711 1.5 3.750000 0.062711 -0.190705781 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8143 Cavity Volume 6113.4936 Cavity Surface-area 2565.9867 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.810107 1.5 3.750000 0.060107 -0.191278844 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8144 Cavity Volume 6110.1537 Cavity Surface-area 2554.1840 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.5s 3.808225 1.5 3.750000 0.058225 -0.191811160 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8127 Cavity Volume 6105.6169 Cavity Surface-area 2552.2279 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.808061 1.5 3.750000 0.058061 -0.192093819 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8127 Cavity Volume 6111.8717 Cavity Surface-area 2566.0792 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 3.4s 3.808653 1.5 3.750000 0.058653 -0.191931471 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8148 Cavity Volume 6113.5954 Cavity Surface-area 2564.8794 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.7s 3.808740 1.5 3.750000 0.058740 -0.191676797 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8137 Cavity Volume 6112.8975 Cavity Surface-area 2561.8432 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.5s 3.808590 1.5 3.750000 0.058590 -0.191843514 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8132 Cavity Volume 6113.9352 Cavity Surface-area 2561.0553 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 3.4s 3.808282 1.5 3.750000 0.058282 -0.191939561 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8153 Cavity Volume 6114.1550 Cavity Surface-area 2558.4508 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.5s 3.807804 1.5 3.750000 0.057804 -0.192061535 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8128 Cavity Volume 6108.9489 Cavity Surface-area 2548.3435 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 3.4s 3.807186 1.5 3.750000 0.057186 -0.192401289 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8112 Cavity Volume 6103.9710 Cavity Surface-area 2540.2960 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.806658 1.5 3.750000 0.056658 -0.192503788 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8105 Cavity Volume 6106.2201 Cavity Surface-area 2545.0924 Calculating surface distance matrix done! ( 1.1s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.3s 3.806460 1.5 3.750000 0.056460 -0.192529462 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8105 Cavity Volume 6108.7575 Cavity Surface-area 2549.4280 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.5s 3.806490 1.5 3.750000 0.056490 -0.192320887 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8112 Cavity Volume 6107.5316 Cavity Surface-area 2549.8210 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.806477 1.5 3.750000 0.056477 -0.192443191 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8138 Cavity Volume 6112.2281 Cavity Surface-area 2558.5885 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.806656 1.5 3.750000 0.056656 -0.192377993 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8129 Cavity Volume 6114.0128 Cavity Surface-area 2564.1171 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.4s) Overall time for CPCM initialization 3.6s 3.806632 1.5 3.750000 0.056632 -0.192384590 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8133 Cavity Volume 6116.0753 Cavity Surface-area 2568.8074 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.5s 3.806789 1.5 3.750000 0.056789 -0.192291279 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8126 Cavity Volume 6115.8037 Cavity Surface-area 2569.6029 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.806811 1.5 3.750000 0.056811 -0.192361578 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8132 Cavity Volume 6113.6878 Cavity Surface-area 2568.6361 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.806733 1.5 3.750000 0.056733 -0.192462234 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8127 Cavity Volume 6113.2462 Cavity Surface-area 2567.4554 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.5s 3.806791 1.5 3.750000 0.056791 -0.192473595 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8119 Cavity Volume 6113.7955 Cavity Surface-area 2565.6417 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.5s 3.806858 1.5 3.750000 0.056858 -0.192578579 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8106 Cavity Volume 6112.4090 Cavity Surface-area 2562.4854 Calculating surface distance matrix done! ( 1.4s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.6s 3.806937 1.5 3.750000 0.056937 -0.192762244 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8089 Cavity Volume 6110.6762 Cavity Surface-area 2552.3702 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.807122 1.5 3.750000 0.057122 -0.193053441 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8090 Cavity Volume 6110.1937 Cavity Surface-area 2552.4348 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.807112 1.5 3.750000 0.057112 -0.193063087 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8093 Cavity Volume 6109.5815 Cavity Surface-area 2555.1006 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.7s 3.806949 1.5 3.750000 0.056949 -0.193008949 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8094 Cavity Volume 6108.2524 Cavity Surface-area 2552.4292 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 3.9s 3.806907 1.5 3.750000 0.056907 -0.193044328 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8107 Cavity Volume 6109.9987 Cavity Surface-area 2555.5861 Calculating surface distance matrix done! ( 1.3s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.6s 3.806857 1.5 3.750000 0.056857 -0.193000443 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8102 Cavity Volume 6109.8291 Cavity Surface-area 2553.2633 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.5s 3.806804 1.5 3.750000 0.056804 -0.193033274 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8108 Cavity Volume 6110.8097 Cavity Surface-area 2555.1580 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.5s 3.806737 1.5 3.750000 0.056737 -0.192995634 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8123 Cavity Volume 6112.3637 Cavity Surface-area 2557.7012 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.5s 3.806666 1.5 3.750000 0.056666 -0.192937668 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8120 Cavity Volume 6112.6109 Cavity Surface-area 2557.8137 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.5s 3.806648 1.5 3.750000 0.056648 -0.192929003 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8119 Cavity Volume 6112.3370 Cavity Surface-area 2557.1749 Calculating surface distance matrix done! ( 1.3s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.6s 3.806652 1.5 3.750000 0.056652 -0.192942299 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8119 Cavity Volume 6112.1324 Cavity Surface-area 2556.4658 Calculating surface distance matrix done! ( 1.3s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.6s 3.806639 1.5 3.750000 0.056639 -0.192966579 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8120 Cavity Volume 6111.9944 Cavity Surface-area 2556.1872 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.6s 3.806637 1.5 3.750000 0.056637 -0.192970324 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8121 Cavity Volume 6111.8690 Cavity Surface-area 2556.0562 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.6s 3.806639 1.5 3.750000 0.056639 -0.192977642 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8121 Cavity Volume 6111.8219 Cavity Surface-area 2555.9848 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 4.0s 3.806640 1.5 3.750000 0.056640 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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