Orca 5.0 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 Density functional embedding theory OFF 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 HFTyp UHF Charge 1 Mult 5 NEL 410 Dim 863 ENuc 9366.1973324975 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 100 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF 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 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 1.924e-04 Time for diagonalization 0.099 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.078 sec Total time needed 0.181 sec 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 Density functional embedding theory OFF 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 HFTyp UHF Charge 1 Mult 5 NEL 410 Dim 863 ENuc 9375.7407156310 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF 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 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 1.933e-04 Time for diagonalization 0.099 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.078 sec Total time needed 0.181 sec PBE0 D4 DKH2 DKH-def2-SV(P) def2-tzvp/c Opt Freq UNO UCO NormalPrint CPCM(acetonitrile) pal nprocs=16 end %maxcore 3000 %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 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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:-.2984,1.4266,2.6661;-1.0737,-.7925,1.9417;-1.9415,3.1656,2.1502;1.8928,2.1387,1.8075;-.4968,1.5303,.0354;.0823,.2844,-.3848;.8733,.2247,-1.5343;1.0608,1.1312,-2.1067;1.4226,-.9819,-1.9549;2.0416,-1.0013,-2.8525;1.1773,-2.1675,-1.2546;.3736,-2.0949,-.1126;.1807,-3.0167,.4346;-.1647,-.8899,.3509;1.7771,-3.4734,-1.6892;1.9686,-3.4852,-2.7697;1.1202,-4.3172,-1.4415;2.7389,-3.6474,-1.1826;-1.9126,1.6393,-.1944;-2.5073,.9721,-1.2676;-1.8976,.3462,-1.9169;-3.8706,1.0969,-1.5079;-4.3159,.5567,-2.3441;-4.6729,1.9137,-.7019;-4.0617,2.5846,.3618;-4.6861,3.21,.9988;-2.6972,2.4507,.6443;-6.1437,2.0544,-.9683;-6.3252,2.453,-1.9768;-6.6191,2.7281,-.2449;-6.6493,1.0798,-.9109;.2371,2.6993,-.3713;-.2152,3.4769,-1.4414;-1.1167,3.184,-1.9762;.4602,4.633,-1.8135;.0792,5.2287,-2.6435;1.6152,5.0403,-1.1354;2.0664,4.2428,-.0805;2.9552,4.567,.4544;1.4003,3.078,.3196;2.3486,6.2885,-1.5328;3.1212,6.5491,-.7989;1.6608,7.14,-1.6276;2.8402,6.1593,-2.5086;-.4071,-2.2322,2.9197;-.5531,-3.1361,2.3107;1.085,-2.0099,3.153;1.2482,-1.1262,3.7863;1.6509,-1.8797,2.2231;1.5071,-2.8765,3.6819;-1.12,-2.4344,4.2567;-.5158,-3.1141,4.8752;-2.1067,-2.8916,4.1422;-1.2561,-1.5033,4.8228;-2.8636,-1.1142,1.4948;-3.1798,-.1463,1.0841;-3.0092,-2.1747,.4089;-2.6182,-3.1478,.7405;-2.4964,-1.8955,-.5197;-4.0765,-2.3065,.1763;-3.7587,-1.4325,2.6933;-4.7995,-1.207,2.4199;-3.5217,-.8662,3.6026;-3.7139,-2.5002,2.9424;-3.3571,3.3804,3.332;-4.1053,4.0038,2.8211;-3.9719,2.026,3.6691;-3.3091,1.428,4.3098;-4.2243,1.4389,2.7779;-4.8998,2.1811,4.239;-2.9179,4.1068,4.6036;-3.7275,4.0472,5.3453;-2.7119,5.1685,4.4294;-2.0247,3.6489,5.0515;-1.355,4.863,1.6483;-.717,4.6421,.7837;-2.4876,5.7682,1.179;-3.1669,6.0343,2.0009;-3.0773,5.3044,.3766;-2.0644,6.7033,.7833;-.478,5.5215,2.7117;.1151,6.3215,2.2463;.2201,4.8132,3.176;-1.0733,5.9753,3.5126;2.8446,3.3644,2.853;2.2943,4.2991,2.6673;4.313,3.5995,2.4987;4.6764,4.4562,3.0848;4.485,3.8295,1.4418;4.9394,2.7387,2.7596;2.6935,3.0281,4.3367;3.1118,2.0422,4.5807;1.6438,3.0432,4.6509;3.2336,3.7767,4.9343;3.0244,.7667,1.2269;2.3109,.0207,.8502;3.9448,1.1471,.0734;4.7072,1.8766,.3724;3.3857,1.5611,-.7753;4.4655,.2444,-.2793;3.7752,.1352,2.3985;4.1925,-.8303,2.0789;3.1252,-.0541,3.2616;4.6113,.7589,2.7361;-.257,1.1948,5.8444;-.2555,1.3198,4.6953;-.2874,1.0189,7.2709;-.1761,1.9891,7.7725;.5235,.3461,7.5798;-1.2739,.5668,7.4978;-3.3017,-.3107,6.5957;/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; Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5468 GEPOL Volume 6136.2495 GEPOL Surface-area 2603.7179 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.5s -4466.76716424 9366.19733250 -13832.96449674 -24758.05486967 10925.09037294 -0.13289732 -9006.76678311 4539.99961887 1.98386950 207.000402663951 203.000393012005 410.000795675955 -298.173860095796 -14.268624112532 -312.442484208328 6.021109 2.0 6.000000 0.021109 QR-MO GENERATION Dim = 863 Mult = 5 NEl = 410 N(DOMO) = 203 N(SOMO) = 4 N(VMO) = 656 -0.188909852 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5475 GEPOL Volume 6140.8426 GEPOL Surface-area 2604.2881 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021048 2.0 6.000000 0.021048 -0.189005511 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5496 GEPOL Volume 6143.0805 GEPOL Surface-area 2600.9892 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020994 2.0 6.000000 0.020994 -0.188775908 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5494 GEPOL Volume 6140.0913 GEPOL Surface-area 2595.1978 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020946 2.0 6.000000 0.020946 -0.188913252 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5489 GEPOL Volume 6138.1004 GEPOL Surface-area 2591.7536 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.6s 6.020897 2.0 6.000000 0.020897 -0.188909015 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5481 GEPOL Volume 6134.4993 GEPOL Surface-area 2582.3012 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020878 2.0 6.000000 0.020878 -0.188997821 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5478 GEPOL Volume 6131.1269 GEPOL Surface-area 2576.4845 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020860 2.0 6.000000 0.020860 -0.189156819 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5470 GEPOL Volume 6124.8901 GEPOL Surface-area 2573.7449 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020833 2.0 6.000000 0.020833 -0.189186465 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5464 GEPOL Volume 6121.2291 GEPOL Surface-area 2568.6049 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020836 2.0 6.000000 0.020836 -0.189197056 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5470 GEPOL Volume 6118.0914 GEPOL Surface-area 2566.2991 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020831 2.0 6.000000 0.020831 -0.189215953 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5458 GEPOL Volume 6112.3106 GEPOL Surface-area 2564.4023 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020827 2.0 6.000000 0.020827 -0.189327663 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5451 GEPOL Volume 6109.1173 GEPOL Surface-area 2562.3352 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s 6.020873 2.0 6.000000 0.020873 -0.189410729 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5451 GEPOL Volume 6110.3723 GEPOL Surface-area 2562.7960 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020942 2.0 6.000000 0.020942 -0.189273782 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5455 GEPOL Volume 6111.1623 GEPOL Surface-area 2568.3517 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021029 2.0 6.000000 0.021029 -0.189339537 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5447 GEPOL Volume 6108.2091 GEPOL Surface-area 2563.0724 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021019 2.0 6.000000 0.021019 -0.189517005 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5449 GEPOL Volume 6105.5559 GEPOL Surface-area 2558.3186 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020962 2.0 6.000000 0.020962 -0.189532945 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5444 GEPOL Volume 6110.1468 GEPOL Surface-area 2560.0086 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020995 2.0 6.000000 0.020995 -0.189366571 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5432 GEPOL Volume 6101.9562 GEPOL Surface-area 2557.7400 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.5s 6.021033 2.0 6.000000 0.021033 -0.189761279 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5438 GEPOL Volume 6107.7049 GEPOL Surface-area 2559.5591 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021004 2.0 6.000000 0.021004 -0.189615043 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5442 GEPOL Volume 6108.4687 GEPOL Surface-area 2560.7101 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020953 2.0 6.000000 0.020953 -0.189461512 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5433 GEPOL Volume 6109.5148 GEPOL Surface-area 2561.9635 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020929 2.0 6.000000 0.020929 -0.189463341 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5432 GEPOL Volume 6110.7683 GEPOL Surface-area 2563.0356 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.3s 6.020893 2.0 6.000000 0.020893 -0.189566923 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5437 GEPOL Volume 6111.3459 GEPOL Surface-area 2565.6477 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020851 2.0 6.000000 0.020851 -0.189432597 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5438 GEPOL Volume 6111.7448 GEPOL Surface-area 2564.6730 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s 6.020869 2.0 6.000000 0.020869 -0.189451801 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5436 GEPOL Volume 6112.6847 GEPOL Surface-area 2565.2665 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.5s 6.020877 2.0 6.000000 0.020877 -0.189472711 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5440 GEPOL Volume 6114.8117 GEPOL Surface-area 2566.6979 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020903 2.0 6.000000 0.020903 -0.189501937 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5438 GEPOL Volume 6116.0603 GEPOL Surface-area 2568.7678 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020948 2.0 6.000000 0.020948 -0.189512186 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5443 GEPOL Volume 6116.4339 GEPOL Surface-area 2570.2027 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021033 2.0 6.000000 0.021033 -0.189558568 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5441 GEPOL Volume 6116.6791 GEPOL Surface-area 2572.2753 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021140 2.0 6.000000 0.021140 -0.189548921 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5440 GEPOL Volume 6116.7990 GEPOL Surface-area 2572.3802 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.6s 6.021279 2.0 6.000000 0.021279 -0.189591279 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5443 GEPOL Volume 6116.9264 GEPOL Surface-area 2572.3602 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021302 2.0 6.000000 0.021302 -0.189591106 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5437 GEPOL Volume 6116.3359 GEPOL Surface-area 2571.3535 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021395 2.0 6.000000 0.021395 -0.189649797 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5432 GEPOL Volume 6116.7595 GEPOL Surface-area 2569.8486 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s 6.021500 2.0 6.000000 0.021500 -0.189691636 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5425 GEPOL Volume 6116.8600 GEPOL Surface-area 2568.2852 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021589 2.0 6.000000 0.021589 -0.189733091 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5427 GEPOL Volume 6115.7059 GEPOL Surface-area 2566.4456 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021693 2.0 6.000000 0.021693 -0.189795403 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5425 GEPOL Volume 6115.7845 GEPOL Surface-area 2566.0271 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021760 2.0 6.000000 0.021760 -0.189815391 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5425 GEPOL Volume 6118.6729 GEPOL Surface-area 2568.8466 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021747 2.0 6.000000 0.021747 -0.189692404 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5436 GEPOL Volume 6122.8471 GEPOL Surface-area 2573.3378 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.5s 6.021591 2.0 6.000000 0.021591 -0.189483933 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5431 GEPOL Volume 6123.3638 GEPOL Surface-area 2572.9054 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021612 2.0 6.000000 0.021612 -0.189457003 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5426 GEPOL Volume 6124.7152 GEPOL Surface-area 2572.0385 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s 6.021557 2.0 6.000000 0.021557 -0.189410720 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5425 GEPOL Volume 6126.1193 GEPOL Surface-area 2571.7295 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s 6.021505 2.0 6.000000 0.021505 -0.189365383 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5429 GEPOL Volume 6131.4467 GEPOL Surface-area 2573.4269 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021266 2.0 6.000000 0.021266 -0.189248198 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5430 GEPOL Volume 6132.1076 GEPOL Surface-area 2574.1494 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s 6.021252 2.0 6.000000 0.021252 -0.189209416 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5426 GEPOL Volume 6132.6648 GEPOL Surface-area 2575.7279 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021119 2.0 6.000000 0.021119 -0.189134860 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5437 GEPOL Volume 6132.1770 GEPOL Surface-area 2576.9202 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.021025 2.0 6.000000 0.021025 -0.189083515 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5437 GEPOL Volume 6129.1733 GEPOL Surface-area 2577.1871 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020909 2.0 6.000000 0.020909 -0.189062779 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5438 GEPOL Volume 6126.3138 GEPOL Surface-area 2577.1055 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s 6.020863 2.0 6.000000 0.020863 -0.189075830 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5440 GEPOL Volume 6127.3922 GEPOL Surface-area 2579.2877 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.6s 6.020865 2.0 6.000000 0.020865 -0.189054706 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5441 GEPOL Volume 6128.1592 GEPOL Surface-area 2580.8551 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020889 2.0 6.000000 0.020889 -0.189049816 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5446 GEPOL Volume 6126.9220 GEPOL Surface-area 2582.0383 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020829 2.0 6.000000 0.020829 -0.189021837 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5454 GEPOL Volume 6129.7162 GEPOL Surface-area 2584.7450 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.5s 6.020864 2.0 6.000000 0.020864 -0.188952072 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5453 GEPOL Volume 6130.0256 GEPOL Surface-area 2586.4211 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020879 2.0 6.000000 0.020879 -0.188901761 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5445 GEPOL Volume 6126.4858 GEPOL Surface-area 2582.2687 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020885 2.0 6.000000 0.020885 -0.189028439 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5448 GEPOL Volume 6128.3485 GEPOL Surface-area 2583.2423 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020906 2.0 6.000000 0.020906 -0.189040775 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5442 GEPOL Volume 6129.6308 GEPOL Surface-area 2584.5413 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020924 2.0 6.000000 0.020924 -0.188953815 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5452 GEPOL Volume 6127.4039 GEPOL Surface-area 2584.2033 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020932 2.0 6.000000 0.020932 -0.188932549 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5443 GEPOL Volume 6127.1835 GEPOL Surface-area 2582.5599 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020942 2.0 6.000000 0.020942 -0.189088184 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5430 GEPOL Volume 6127.4823 GEPOL Surface-area 2581.0537 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020970 2.0 6.000000 0.020970 -0.189113279 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5450 GEPOL Volume 6129.4647 GEPOL Surface-area 2585.2956 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.6s 6.020952 2.0 6.000000 0.020952 -0.188921639 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5445 GEPOL Volume 6125.6998 GEPOL Surface-area 2578.9584 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020972 2.0 6.000000 0.020972 -0.189184196 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5441 GEPOL Volume 6126.8875 GEPOL Surface-area 2582.5068 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020975 2.0 6.000000 0.020975 -0.189060698 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5455 GEPOL Volume 6129.3763 GEPOL Surface-area 2584.7170 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020978 2.0 6.000000 0.020978 -0.188955639 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5439 GEPOL Volume 6127.7219 GEPOL Surface-area 2583.1247 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020977 2.0 6.000000 0.020977 -0.189036164 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5440 GEPOL Volume 6127.4629 GEPOL Surface-area 2582.5837 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020992 2.0 6.000000 0.020992 -0.189040859 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5438 GEPOL Volume 6127.4609 GEPOL Surface-area 2582.9185 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020991 2.0 6.000000 0.020991 -0.189048414 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5442 GEPOL Volume 6127.5357 GEPOL Surface-area 2582.6370 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s 6.020998 2.0 6.000000 0.020998 -0.189038488 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5439 GEPOL Volume 6127.2838 GEPOL Surface-area 2582.7133 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.6s 6.021011 2.0 6.000000 0.021011 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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