Orca 6.1.x STABLE 1 2 3 4 5 6 17s11p7d1f 10s7p1d 7s4p1d 7s4p1d 4s 10s7p1d 10s6p4d1f 6s3p1d 3s2p1d 3s2p1d 2s 6s3p1d 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 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 Cl 1 2 2 2 3 4 4 5 4 5 4 4 5 4 4 5 5 5 4 4 5 4 5 4 4 5 4 4 5 5 5 4 4 5 4 5 4 4 5 4 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 5 4 5 5 5 4 5 5 5 4 3 4 5 5 5 6 704.6713830000001 AuxInfo=1/0/N:47,51,57,61,67,71,77,81,87,91,97,101,15,28,41,9,22,35,7,20,33,12,25,38,45,55,65,75,85,95,11,24,37,6,19,32,14,27,40,5,2,3,4;107,105,106;111;1/E:(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)(41,42,43);;;/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;2.2,3.1;;/rA:111nFePPPNC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHC2N2CHHHCl0/rB:;;;;s5;s6;s7;s7;s9;s9;s11;s12;s2s6s12;s11;s15;s15;s15;s5;s19;s20;s20;s22;s22;s24;s25;s3s19s25;s24;s28;s28;s28;s5;s32;s33;s33;s35;s35;s37;s38;s4s32s38;s37;s41;s41;s41;s2;s45;s45;s47;s47;s47;s45;s51;s51;s51;s2;s55;s55;s57;s57;s57;s55;s61;s61;s61;s3;s65;s65;s67;s67;s67;s65;s71;s71;s71;s3;s75;s75;s77;s77;s77;s75;s81;s81;s81;s4;s85;s85;s87;s87;s87;s85;s91;s91;s91;s4;s95;s95;s97;s97;s97;s95;s101;s101;s101;;s1s105;s105;s107;s107;s107;;/rC:-.3214,1.452,2.6442;-1.0857,-.7771,1.9189;-1.9428,3.1873,2.1309;1.8982,2.1422,1.8294;-.4914,1.5292,.0343;.0863,.2834,-.3921;.878,.2219,-1.5399;1.0726,1.1277,-2.1111;1.4201,-.989,-1.9604;2.0412,-1.011,-2.8564;1.1657,-2.1749,-1.2639;.3589,-2.1004,-.1235;.1558,-3.0208,.4236;-.1688,-.8913,.3391;1.7587,-3.4832,-1.7008;1.9631,-3.4888,-2.779;1.091,-4.3227,-1.4675;2.7125,-3.67,-1.1839;-1.9079,1.6391,-.1993;-2.501,.9657,-1.2701;-1.8892,.3416,-1.919;-3.8656,1.0797,-1.5073;-4.308,.5353,-2.3423;-4.6741,1.8889,-.6992;-4.0656,2.5681,.3604;-4.692,3.1908,.9984;-2.6982,2.4496,.6372;-6.1468,2.0144,-.9617;-6.3344,2.4161,-1.9679;-6.6284,2.679,-.2341;-6.641,1.0337,-.9087;.2446,2.7008,-.3617;-.197,3.4757,-1.4379;-1.0892,3.1772,-1.9852;.4755,4.6367,-1.7999;.1029,5.2301,-2.6352;1.6165,5.0522,-1.1032;2.0579,4.2567,-.0426;2.9367,4.587,.5049;1.3953,3.0859,.3459;2.3452,6.3073,-1.4871;3.1137,6.5654,-.7482;1.653,7.1558,-1.5767;2.8403,6.1891,-2.4624;-.4307,-2.1901,2.9425;-.6332,-3.1163,2.3843;1.0748,-2.0178,3.1278;1.2859,-1.1245,3.7323;1.6217,-1.9317,2.182;1.4781,-2.8846,3.6708;-1.1018,-2.2856,4.3142;-.5496,-3.0159,4.9231;-2.1401,-2.6221,4.263;-1.0756,-1.3257,4.846;-2.8688,-1.1276,1.4583;-3.1943,-.172,1.0264;-2.9949,-2.2104,.3927;-2.6016,-3.1744,.747;-2.4743,-1.9455,-.5356;-4.0587,-2.3535,.1512;-3.7701,-1.4287,2.6548;-4.8146,-1.2575,2.3579;-3.5634,-.7966,3.5264;-3.6867,-2.4788,2.9616;-3.3364,3.3676,3.3427;-4.1238,3.9643,2.8596;-3.8893,1.9883,3.6887;-3.1298,1.3715,4.1898;-4.2446,1.4448,2.8048;-4.7382,2.095,4.3793;-2.8767,4.1043,4.601;-3.6626,4.0305,5.3662;-2.6983,5.1696,4.4184;-1.96,3.6671,5.0219;-1.3793,4.8875,1.6184;-.7562,4.6708,.7416;-2.5324,5.7782,1.171;-3.198,6.0373,2.0062;-3.1325,5.306,.3814;-2.1284,6.7174,.7654;-.4899,5.5557,2.665;.0768,6.3688,2.1896;.2327,4.8583,3.1078;-1.0743,5.9944,3.482;2.8561,3.3614,2.875;2.3059,4.298,2.6987;4.3233,3.5956,2.516;4.6916,4.447,3.1067;4.4901,3.8335,1.4598;4.9487,2.7313,2.767;2.7079,3.014,4.3567;3.1175,2.0223,4.5917;1.659,3.0386,4.6743;3.2565,3.7526,4.9589;3.0183,.7695,1.2335;2.2971,.0302,.8586;3.93,1.1558,.0747;4.6963,1.8817,.3727;3.3657,1.5764,-.7672;4.4463,.2544,-.2875;3.7791,.1266,2.3924;4.1923,-.836,2.0591;3.1375,-.0707,3.2598;4.6191,.7463,2.7278;-.2762,1.1997,5.834;-.274,1.3037,4.6837;-.2779,1.0682,7.2696;.6649,1.46,7.6741;-.3789,.0093,7.5421;-1.1175,1.6362,7.6913;-3.6358,-.8437,6.4476;/R:/0/N:47,51,57,61,67,71,77,81,87,91,97,101,15,28,41,9,22,35,7,20,33,12,25,38,45,55,65,75,85,95,11,24,37,6,19,32,14,27,40,5,2,3,4;107,105,1,106;111/E:(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)(41,42,43);;/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;2.2,3.1,4.2; 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-NCMe+Cl-1e HFTyp UHF Charge 0 Mult 4 NEL 411 Dim 863 ENuc 9366.1973324975 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-NCMe+Cl-1e HFTyp UHF Charge 0 Mult 4 NEL 411 Dim 863 ENuc 9393.6812537458 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 7 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 6 6 1 1 1 6 1 6 1 1 1 6 1 1 1 6 1 6 1 1 1 6 1 1 1 6 1 6 1 1 1 6 1 1 1 6 1 6 1 1 1 6 1 1 1 6 1 6 1 1 1 6 1 1 1 6 1 6 1 1 1 6 1 1 1 6 7 6 1 1 1 17 704.6713830000001 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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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8320 Cavity Volume 6144.6572 Cavity Surface-area 2612.4034 Calculating surface distance matrix done! ( 1.4s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.7s -4466.88688474991977 9366.19733249745150 -13833.00201753703914 -24806.92919561188319 10973.92717807484405 -0.08194127155771 -9007.03151788836840 4540.14463313844863 1.98386444611173 207.000409115720 204.000390049325 411.000799165044 -298.370422682852 -14.315624409979 -312.686047092831 3.801268 1.5 3.750000 0.051268 QR-MO GENERATION Dim = 863 Mult = 4 NEl = 411 N(DOMO) = 204 N(SOMO) = 3 N(VMO) = 656 -0.191256918 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8337 Cavity Volume 6150.9291 Cavity Surface-area 2617.5113 Calculating surface distance matrix done! ( 1.4s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.8s 3.800158 1.5 3.750000 0.050158 -0.191106606 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8347 Cavity Volume 6153.9714 Cavity Surface-area 2615.6575 Calculating surface distance matrix done! ( 1.4s) Performing Cholesky decomposition & store done! ( 2.5s) Overall time for CPCM initialization 3.9s 3.798549 1.5 3.750000 0.048549 -0.190964886 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8319 Cavity Volume 6144.6235 Cavity Surface-area 2597.7497 Calculating surface distance matrix done! ( 1.4s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 4.2s 3.797192 1.5 3.750000 0.047192 -0.191678136 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8293 Cavity Volume 6138.0240 Cavity Surface-area 2585.5222 Calculating surface distance matrix done! ( 1.4s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.7s 3.796337 1.5 3.750000 0.046337 -0.192127367 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8262 Cavity Volume 6131.0239 Cavity Surface-area 2575.8182 Calculating surface distance matrix done! ( 1.3s) Performing Cholesky decomposition & store done! ( 2.4s) Overall time for CPCM initialization 3.7s 3.796084 1.5 3.750000 0.046084 -0.192556352 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8215 Cavity Volume 6124.0846 Cavity Surface-area 2564.5507 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.795812 1.5 3.750000 0.045812 -0.193095649 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8196 Cavity Volume 6119.0671 Cavity Surface-area 2558.8142 Calculating surface distance matrix done! ( 1.8s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 4.5s 3.795281 1.5 3.750000 0.045281 -0.193432003 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8185 Cavity Volume 6118.7555 Cavity Surface-area 2559.3387 Calculating surface distance matrix done! ( 1.8s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 4.1s 3.795182 1.5 3.750000 0.045182 -0.193194616 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8208 Cavity Volume 6122.4349 Cavity Surface-area 2561.4931 Calculating surface distance matrix done! ( 1.8s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 4.5s 3.795443 1.5 3.750000 0.045443 -0.192910565 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8224 Cavity Volume 6121.8423 Cavity Surface-area 2563.3599 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.9s 3.795550 1.5 3.750000 0.045550 -0.192789035 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8211 Cavity Volume 6119.4404 Cavity Surface-area 2561.2728 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.795525 1.5 3.750000 0.045525 -0.192954691 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8210 Cavity Volume 6119.1685 Cavity Surface-area 2560.5184 Calculating surface distance matrix done! ( 1.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 4.0s 3.795454 1.5 3.750000 0.045454 -0.192889367 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8203 Cavity Volume 6119.6661 Cavity Surface-area 2561.8761 Calculating surface distance matrix done! ( 1.8s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 4.0s 3.795460 1.5 3.750000 0.045460 -0.192874395 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8215 Cavity Volume 6119.0136 Cavity Surface-area 2563.3458 Calculating surface distance matrix done! ( 1.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.9s 3.795426 1.5 3.750000 0.045426 -0.192843824 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8216 Cavity Volume 6120.0527 Cavity Surface-area 2565.0318 Calculating surface distance matrix done! ( 1.7s) Performing Cholesky decomposition & store done! ( 2.5s) Overall time for CPCM initialization 4.2s 3.795446 1.5 3.750000 0.045446 -0.192760067 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8215 Cavity Volume 6119.4471 Cavity Surface-area 2565.2960 Calculating surface distance matrix done! ( 1.1s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.4s 3.795441 1.5 3.750000 0.045441 -0.192776297 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8214 Cavity Volume 6118.0495 Cavity Surface-area 2564.2830 Calculating surface distance matrix done! ( 1.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.9s 3.795448 1.5 3.750000 0.045448 -0.192794922 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8207 Cavity Volume 6116.9042 Cavity Surface-area 2562.8462 Calculating surface distance matrix done! ( 1.7s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 4.1s 3.795447 1.5 3.750000 0.045447 -0.192834398 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8202 Cavity Volume 6116.6680 Cavity Surface-area 2561.5441 Calculating surface distance matrix done! ( 1.8s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 4.0s 3.795439 1.5 3.750000 0.045439 -0.192846238 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8207 Cavity Volume 6116.7109 Cavity Surface-area 2560.9203 Calculating surface distance matrix done! ( 1.4s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.8s 3.795429 1.5 3.750000 0.045429 -0.192850903 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8209 Cavity Volume 6117.1645 Cavity Surface-area 2560.6721 Calculating surface distance matrix done! ( 1.7s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 4.4s 3.795415 1.5 3.750000 0.045415 -0.192834292 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8209 Cavity Volume 6117.9066 Cavity Surface-area 2560.5096 Calculating surface distance matrix done! ( 1.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 4.0s 3.795388 1.5 3.750000 0.045388 -0.192816046 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8204 Cavity Volume 6118.2572 Cavity Surface-area 2560.4739 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 4.2s 3.795343 1.5 3.750000 0.045343 -0.192787673 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8211 Cavity Volume 6118.6470 Cavity Surface-area 2561.3876 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 4.1s 3.795345 1.5 3.750000 0.045345 -0.192763791 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8201 Cavity Volume 6118.4598 Cavity Surface-area 2562.1987 Calculating surface distance matrix done! ( 1.3s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.6s 3.795407 1.5 3.750000 0.045407 -0.192765036 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8195 Cavity Volume 6118.0242 Cavity Surface-area 2562.1014 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.8s 3.795461 1.5 3.750000 0.045461 -0.192793243 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8190 Cavity Volume 6117.2742 Cavity Surface-area 2561.8381 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 4.1s 3.795537 1.5 3.750000 0.045537 -0.192835728 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8178 Cavity Volume 6116.2908 Cavity Surface-area 2561.5139 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 4.4s 3.795638 1.5 3.750000 0.045638 -0.192883283 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8158 Cavity Volume 6114.2243 Cavity Surface-area 2559.6436 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.7s 3.795784 1.5 3.750000 0.045784 -0.192982131 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8146 Cavity Volume 6113.4340 Cavity Surface-area 2561.7198 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.7s 3.795772 1.5 3.750000 0.045772 -0.192969761 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8148 Cavity Volume 6109.9484 Cavity Surface-area 2556.7732 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 4.3s 3.795808 1.5 3.750000 0.045808 -0.193052964 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8154 Cavity Volume 6112.5898 Cavity Surface-area 2560.8790 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.8s 3.795765 1.5 3.750000 0.045765 -0.192964557 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8166 Cavity Volume 6113.3449 Cavity Surface-area 2561.9084 Calculating surface distance matrix done! ( 1.4s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.7s 3.795727 1.5 3.750000 0.045727 -0.192919161 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8171 Cavity Volume 6113.7193 Cavity Surface-area 2562.2674 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 4.3s 3.795683 1.5 3.750000 0.045683 -0.192884199 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8179 Cavity Volume 6113.8503 Cavity Surface-area 2562.1407 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 4.2s 3.795648 1.5 3.750000 0.045648 -0.192871489 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8176 Cavity Volume 6114.0496 Cavity Surface-area 2561.9805 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.8s 3.795625 1.5 3.750000 0.045625 -0.192869467 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8179 Cavity Volume 6115.0389 Cavity Surface-area 2562.0924 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 4.2s 3.795623 1.5 3.750000 0.045623 -0.192877539 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8180 Cavity Volume 6115.7022 Cavity Surface-area 2561.7812 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.5s 3.795618 1.5 3.750000 0.045618 -0.192913055 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8185 Cavity Volume 6114.2199 Cavity Surface-area 2561.9867 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.5s) Overall time for CPCM initialization 4.2s 3.795596 1.5 3.750000 0.045596 -0.192895562 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8186 Cavity Volume 6114.5512 Cavity Surface-area 2562.6110 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.9s 3.795635 1.5 3.750000 0.045635 -0.192894612 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8191 Cavity Volume 6117.1037 Cavity Surface-area 2564.9005 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.7s 3.795671 1.5 3.750000 0.045671 -0.192833112 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8192 Cavity Volume 6119.1113 Cavity Surface-area 2567.2583 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 4.2s 3.795694 1.5 3.750000 0.045694 -0.192778184 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8194 Cavity Volume 6119.3824 Cavity Surface-area 2568.7800 Calculating surface distance matrix done! ( 1.4s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.6s 3.795713 1.5 3.750000 0.045713 -0.192749791 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8188 Cavity Volume 6118.1056 Cavity Surface-area 2570.5545 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.8s 3.795718 1.5 3.750000 0.045718 -0.192741935 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8198 Cavity Volume 6118.5871 Cavity Surface-area 2572.4487 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.8s 3.795704 1.5 3.750000 0.045704 -0.192732084 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8197 Cavity Volume 6117.8776 Cavity Surface-area 2572.5354 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.8s 3.795686 1.5 3.750000 0.045686 -0.192740705 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8199 Cavity Volume 6118.2754 Cavity Surface-area 2572.1388 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.9s 3.795687 1.5 3.750000 0.045687 -0.192740587 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8202 Cavity Volume 6118.6033 Cavity Surface-area 2572.0665 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 3.8s 3.795684 1.5 3.750000 0.045684 -0.192747174 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8201 Cavity Volume 6119.0642 Cavity Surface-area 2571.8549 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 4.3s 3.795682 1.5 3.750000 0.045682 -0.192759484 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8202 Cavity Volume 6118.9848 Cavity Surface-area 2571.6638 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.9s 3.795668 1.5 3.750000 0.045668 -0.192766886 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8197 Cavity Volume 6118.6614 Cavity Surface-area 2571.6416 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.8s 3.795693 1.5 3.750000 0.045693 -0.192786977 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8203 Cavity Volume 6118.8179 Cavity Surface-area 2571.4856 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 4.3s 3.795685 1.5 3.750000 0.045685 -0.192778024 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8198 Cavity Volume 6118.7510 Cavity Surface-area 2571.4519 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.5s) Overall time for CPCM initialization 4.2s 3.795688 1.5 3.750000 0.045688 -0.192776547 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8200 Cavity Volume 6118.5903 Cavity Surface-area 2571.2163 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.9s 3.795688 1.5 3.750000 0.045688 -0.192783073 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8202 Cavity Volume 6118.3509 Cavity Surface-area 2571.0417 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.5s) Overall time for CPCM initialization 4.2s 3.795691 1.5 3.750000 0.045691 -0.192793366 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8198 Cavity Volume 6118.0884 Cavity Surface-area 2570.9516 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.9s 3.795699 1.5 3.750000 0.045699 -0.192806772 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8201 Cavity Volume 6118.2070 Cavity Surface-area 2571.3485 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.8s 3.795715 1.5 3.750000 0.045715 -0.192813934 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8204 Cavity Volume 6118.5265 Cavity Surface-area 2572.0466 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.5s) Overall time for CPCM initialization 4.2s 3.795726 1.5 3.750000 0.045726 -0.192807179 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8202 Cavity Volume 6118.8236 Cavity Surface-area 2572.7512 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 4.3s 3.795734 1.5 3.750000 0.045734 -0.192794942 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8202 Cavity Volume 6119.0616 Cavity Surface-area 2573.0993 Calculating surface distance matrix done! ( 1.7s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 4.3s 3.795740 1.5 3.750000 0.045740 -0.192785925 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8202 Cavity Volume 6119.3015 Cavity Surface-area 2573.4724 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.8s 3.795743 1.5 3.750000 0.045743 -0.192782999 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8201 Cavity Volume 6119.4090 Cavity Surface-area 2573.4761 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 4.2s 3.795743 1.5 3.750000 0.045743 -0.192782766 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8199 Cavity Volume 6119.4781 Cavity Surface-area 2573.2812 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.9s 3.795740 1.5 3.750000 0.045740 -0.192787226 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8202 Cavity Volume 6119.4653 Cavity Surface-area 2573.1437 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.8s 3.795740 1.5 3.750000 0.045740 -0.192794326 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8200 Cavity Volume 6119.5071 Cavity Surface-area 2573.0619 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.7s 3.795745 1.5 3.750000 0.045745 -0.192796690 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8191 Cavity Volume 6119.6933 Cavity Surface-area 2572.7796 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.8s 3.795750 1.5 3.750000 0.045750 -0.192807666 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8192 Cavity Volume 6119.9488 Cavity Surface-area 2572.5637 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 4.2s 3.795755 1.5 3.750000 0.045755 -0.192812712 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8193 Cavity Volume 6120.1143 Cavity Surface-area 2572.2208 Calculating surface distance matrix done! ( 1.5s) Performing Cholesky decomposition & store done! ( 2.1s) Overall time for CPCM initialization 3.7s 3.795756 1.5 3.750000 0.045756 -0.192814596 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8203 Cavity Volume 6119.9721 Cavity Surface-area 2571.9633 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.8s 3.795764 1.5 3.750000 0.045764 -0.192817757 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8205 Cavity Volume 6120.1948 Cavity Surface-area 2572.0433 Calculating surface distance matrix done! ( 1.2s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.5s 3.795758 1.5 3.750000 0.045758 -0.192805581 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8204 Cavity Volume 6119.9439 Cavity Surface-area 2571.9257 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 4.2s 3.795764 1.5 3.750000 0.045764 -0.192808870 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8202 Cavity Volume 6120.1314 Cavity Surface-area 2572.1477 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.9s 3.795765 1.5 3.750000 0.045765 -0.192807033 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 N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8204 Cavity Volume 6120.1486 Cavity Surface-area 2572.2777 Calculating surface distance matrix done! ( 1.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.9s 3.795768 1.5 3.750000 0.045768 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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