xtb 6.7.1 edcfbbe 2025-09-04 2026-02-09T16:57:56.902 GFN2-xTB 5 1 1079.5190000000023 AuxInfo=1/0/N:65,47,48,72,76,52,83,81,56,46,75,60,45,67,57,77,69,51,38,82,68,39,61,71,84,79,80,43,50,40,73,53,41,37,58,54,66,78,55,59,44,49,74,64,42,62,63,70,2,1,28,25,35,32,30,22,17,34,20,18,21,19,16,24,23,27,7,12,15,6,8,4,5,14,11,3,9,10,13/E:(2,3)/CRV:7.3,8.3,20.3,25.3,26.3,27.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,51.4,52.4,53.4,54.4,55.4,69.1,70.1,71.1,72.1,73.1,74.1,75.1,76.1,77.1,78.1,79.1/rA:164nClClO1O1O1O1OO1O1O1O1OO1O1O1NNNNNNNNNN4HNN4HN4HN4HNN4HCCCCCC3CC3CCCCC3CCCCCC3CCCC3CCC3C3C3CCCCCC3CCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;s25;;;s28;;s30;;s32;;;s35;s16;s37;s38;s18;s19;s3s17s37;s17;s4s16s40;s41;s40;s39;s39;s5s18s41;s20;s22s45;s43;s21;s23;s6s20s43;s50;s25s46;s24;s8s21s50;s53;s7s54;s9s19s58;s10s22s54;s11s23s53;s52;s27;s28s56;s30s58;s32s60;s13s24s66;s12s66;s61;s34;s14s27s73;s73;s71;s35s75;s15s34;s78;s1s79;s79;s80;s81;s2s82s83;s37;s38;s38;s39;s40;s16;s41;s43;s45;s45;s46;s46;s17;s18;s47;s47;s47;s48;s48;s48;s50;s51;s51;s52;s52;s53;s54;s19;s20;s56;s56;s57;s57;s58;s60;s60;s21;s61;s22;s23;s66;s65;s65;s65;s67;s67;s24;s68;s68;s69;s69;s71;s72;s72;s72;s25;s25;s27;s73;s7;s75;s75;s76;s76;s76;s28;s28;s30;s30;s32;s32;s34;s77;s77;s12;s35;s35;s81;s82;s83;/rC:-6.648,5.4562,-4.5284;-8.6236,4.8516,.466;-.7009,-3.7227,.8181;.0706,.1918,2.2935;-.9518,.9889,-1.184;3.8669,-6.4777,1.7396;4.7791,-.3189,-.3578;5.7437,-1.6371,1.8948;-3.7831,.4952,-2.5281;2.1949,-2.0998,.0973;4.0938,.9758,3.2133;.575,1.9291,-5.4473;-2.2218,2.8013,-3.0843;-1.0348,6.4378,-5.5022;-3.6694,4.9798,-4.1886;-1.2616,-1.6299,2.3641;1.1123,-4.3385,2.084;-2.3588,-.2549,.0954;-1.9456,-.5005,-3.3362;3.6701,-4.2633,1.3662;4.3293,-2.5328,3.4053;1.3683,-.4035,-1.1478;3.0032,-.5988,2.0248;-2.1965,1.8538,-5.1331;-3.4758,2.4887,-.5206;-4.216,3.1359,-.8109;-.8872,4.897,-3.8466;6.2035,-6.3581,.2889;7.0878,-6.2177,.787;-4.9359,2.4479,-3.9589;-4.4031,3.337,-4.0799;6.3147,1.0708,4.6563;7.1495,1.4293,4.1866;-2.9963,6.5396,-2.665;.2617,6.9596,-.0783;1.0942,7.4891,-.3613;-.2616,-2.54,2.8668;-.6239,-3.0799,4.2666;-1.7163,-4.1578,4.3935;-2.1881,.375,1.4053;-1.6798,-1.1282,-2.0516;.0047,-3.6281,1.8084;1.6383,-5.5737,1.5092;-1.0045,-.3444,2.0816;-.3982,-1.9647,-2.0502;-1.9488,1.8843,1.3494;-1.2592,-5.5366,3.9156;-3.0305,-3.7872,3.7075;-1.6023,-.0223,-.9907;5.0702,-3.9496,1.5958;.9066,-1.189,-2.2786;1.1086,-5.937,.1136;3.9821,-1.2952,4.097;2.6763,.1325,.8212;3.164,-5.4885,1.5253;5.9004,-3.8846,.3076;-3.1749,2.676,.9159;-3.2324,.8691,-4.8656;5.1136,-2.5945,2.318;4.9765,-.9283,5.2134;3.9651,.7171,.156;-3.0203,.2703,-3.4651;2.0382,-.8943,-.1168;3.7229,-.1844,3.057;1.6535,-5.0712,-1.0154;-.7565,3.7514,-4.7161;5.8467,-5.1655,-.5155;-4.6428,1.468,-5.0243;6.3379,-.4069,4.7479;-1.7956,2.7461,-4.2292;.6585,3.124,-4.6812;3.6447,1.6708,-.9879;-1.8129,7.0843,-3.3199;-1.227,6.1003,-4.3411;-.8059,7.5119,-2.2366;1.1128,2.8409,-3.2513;-.4231,6.393,-1.2644;-3.8602,5.6459,-3.1754;-5.05,5.4247,-2.2839;-6.3388,5.3052,-2.8;-4.8794,5.3222,-.9006;-7.4231,5.1285,-1.9514;-5.9508,5.1228,-.0481;-7.2299,5.0402,-.5797;.6479,-1.9333,2.9677;-.9384,-2.2162,4.8562;.2753,-3.4778,4.7393;-1.9156,-4.2418,5.469;-3.092,.1649,1.9855;-2.1564,-2.0379,2.1437;-2.5183,-1.7981,-1.8244;1.3716,-6.4072,2.1769;-.3444,-2.4998,-1.1;-.4817,-2.7179,-2.8347;-1.6603,2.1909,2.3541;-1.1111,2.0809,.6852;1.4935,-4.1677,3.0043;-2.8348,-1.1448,.1212;-.3163,-5.8236,4.3757;-1.999,-6.285,4.1939;-1.1581,-5.5704,2.8338;-3.8096,-4.4828,4.0144;-3.3498,-2.7882,3.9915;-2.9351,-3.8721,2.6269;5.4668,-4.7146,2.2734;.7988,-.5023,-3.1179;1.685,-1.9193,-2.5156;1.3628,-6.9834,-.0683;.0216,-5.8647,.1369;3.0155,-1.4739,4.5828;1.9855,.9434,1.0635;-1.3242,-.6768,-4.1109;3.0857,-3.5408,.9463;6.9284,-3.6471,.5805;5.5311,-3.0654,-.3108;-2.9867,3.7318,1.0982;-4.0439,2.3798,1.5028;-3.1291,.068,-5.6015;4.5034,-.1856,5.8556;5.1229,-1.8248,5.8153;3.9686,-3.3916,3.7913;4.4974,1.2658,.9405;1.1644,.5864,-1.1741;2.7597,-1.5824,1.9419;-.9761,4.0563,-5.7444;1.0989,-5.2807,-1.9259;1.5476,-4.0182,-.7783;2.6996,-5.2929,-1.2054;6.5365,-5.0701,-1.3535;4.8435,-5.315,-.9148;-1.7617,1.8607,-6.0424;-4.7247,1.9359,-6.0055;-5.3648,.6519,-4.9674;7.1123,-.715,5.4496;6.5813,-.808,3.7645;1.3454,3.8334,-5.1619;3.3388,1.0946,-1.8548;4.548,2.2125,-1.2548;2.8773,2.3769,-.6966;-2.6504,2.64,-1.1233;-3.7876,1.531,-.7265;-1.2878,4.6159,-2.9514;-2.08,7.9723,-3.9098;5.3002,-.7126,.362;-1.2658,8.3367,-1.6893;.0736,7.9068,-2.7453;1.3037,3.7788,-2.7452;2.0404,2.2777,-3.2862;.3582,2.2686,-2.7191;5.4338,-6.5563,.976;6.301,-7.1822,-.311;-5.9266,2.6987,-3.9546;-4.674,1.9685,-3.0722;5.4547,1.318,4.0977;6.2475,1.4988,5.5835;-3.3612,7.1435,-1.9373;-1.3193,5.8728,-.9291;.2511,5.6931,-1.754;1.4431,1.708,-5.8012;.5601,6.2134,.5619;-.3554,7.6014,.4338;-3.89,5.4141,-.4821;-8.4171,5.0703,-2.3608;-5.8144,5.051,1.017; H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 kExp 1.500000 1.000000 rExp 1.000000 alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 Solvent water Parameter file internal GFN2-xTB/ALPB Dielectric constant 8.0200E+01 Reference state gsolv [1 M gas/solution] Free energy shift 1.0808E-03 Eh 6.7819E-01 kcal/mol Temperature 2.9815E+02 K Density 1.0000E+00 kg/L Solvent mass 1.8000E+01 g/mol Interaction kernel P16 Born radius scaling (c1) 1.4744E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction true Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom Solvation model ALPB program call xtb xtbhess1.xyz --opt extreme --cycles 50000 --charge +5 --uhf 1 --alpb water coordinate file xtbhess1.xyz omp threads 1 -253.571058616112 0.116276972443 3.138981619377 -256.436670888366 1.472693258948 -0.133389333223 0.066849646561 -0.204099048038 2.865612272254 0.000000000000 5.000000000000 converged 2026-02-09T16:58:53.501 56.599 56.553 17 17 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 1 7 7 1 7 1 7 1 7 7 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1079.5190000000023 AuxInfo=1/0/N:65,47,48,72,76,52,83,81,56,46,75,60,45,67,57,77,69,51,38,82,68,39,61,71,84,79,80,43,50,40,73,53,41,37,58,54,66,78,55,59,44,49,74,64,42,62,63,70,2,1,28,25,35,32,30,22,17,34,20,18,21,19,16,24,23,27,7,12,15,6,8,4,5,14,11,3,9,10,13/E:(2,3)/CRV:7.3,8.3,20.3,25.3,26.3,27.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,51.4,52.4,53.4,54.4,55.4,69.1,70.1,71.1,72.1,73.1,74.1,75.1,76.1,77.1,78.1,79.1/rA:164nClClO1O1O1O1OO1O1O1O1OO1O1O1NNNNNNNNNN4HNN4HN4HN4HNN4HCCCCCC3CC3CCCCC3CCCCCC3CCCC3CCC3C3C3CCCCCC3CCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;s25;;;s28;;s30;;s32;;;s35;s16;s37;s38;s18;s19;s3s17s37;s17;s4s16s40;s41;s40;s39;s39;s5s18s41;s20;s22s45;s43;s21;s23;s6s20s43;s50;s25s46;s24;s8s21s50;s53;s7s54;s9s19s58;s10s22s54;s11s23s53;s52;s27;s28s56;s30s58;s32s60;s13s24s66;s12s66;s61;s34;s14s27s73;s73;s71;s35s75;s15s34;s78;s1s79;s79;s80;s81;s2s82s83;s37;s38;s38;s39;s40;s16;s41;s43;s45;s45;s46;s46;s17;s18;s47;s47;s47;s48;s48;s48;s50;s51;s51;s52;s52;s53;s54;s19;s20;s56;s56;s57;s57;s58;s60;s60;s21;s61;s22;s23;s66;s65;s65;s65;s67;s67;s24;s68;s68;s69;s69;s71;s72;s72;s72;s25;s25;s27;s73;s7;s75;s75;s76;s76;s76;s28;s28;s30;s30;s32;s32;s34;s77;s77;s12;s35;s35;s81;s82;s83;/rC:-6.648,5.4562,-4.5284;-8.6236,4.8516,.466;-.7009,-3.7227,.8181;.0706,.1918,2.2935;-.9518,.9889,-1.184;3.8669,-6.4777,1.7396;4.7791,-.3189,-.3578;5.7437,-1.6371,1.8948;-3.7831,.4952,-2.5281;2.1949,-2.0998,.0973;4.0938,.9758,3.2133;.575,1.9291,-5.4473;-2.2218,2.8013,-3.0843;-1.0348,6.4378,-5.5022;-3.6694,4.9798,-4.1886;-1.2616,-1.6299,2.3641;1.1123,-4.3385,2.084;-2.3588,-.2549,.0954;-1.9456,-.5005,-3.3362;3.6701,-4.2633,1.3662;4.3293,-2.5328,3.4053;1.3683,-.4035,-1.1478;3.0032,-.5988,2.0248;-2.1965,1.8538,-5.1331;-3.4758,2.4887,-.5206;-4.216,3.1359,-.8109;-.8872,4.897,-3.8466;6.2035,-6.3581,.2889;7.0878,-6.2177,.787;-4.9359,2.4479,-3.9589;-4.4031,3.337,-4.0799;6.3147,1.0708,4.6563;7.1495,1.4293,4.1866;-2.9963,6.5396,-2.665;.2617,6.9596,-.0783;1.0942,7.4891,-.3613;-.2616,-2.54,2.8668;-.6239,-3.0799,4.2666;-1.7163,-4.1578,4.3935;-2.1881,.375,1.4053;-1.6798,-1.1282,-2.0516;.0047,-3.6281,1.8084;1.6383,-5.5737,1.5092;-1.0045,-.3444,2.0816;-.3982,-1.9647,-2.0502;-1.9488,1.8843,1.3494;-1.2592,-5.5366,3.9156;-3.0305,-3.7872,3.7075;-1.6023,-.0223,-.9907;5.0702,-3.9496,1.5958;.9066,-1.189,-2.2786;1.1086,-5.937,.1136;3.9821,-1.2952,4.097;2.6763,.1325,.8212;3.164,-5.4885,1.5253;5.9004,-3.8846,.3076;-3.1749,2.676,.9159;-3.2324,.8691,-4.8656;5.1136,-2.5945,2.318;4.9765,-.9283,5.2134;3.9651,.7171,.156;-3.0203,.2703,-3.4651;2.0382,-.8943,-.1168;3.7229,-.1844,3.057;1.6535,-5.0712,-1.0154;-.7565,3.7514,-4.7161;5.8467,-5.1655,-.5155;-4.6428,1.468,-5.0243;6.3379,-.4069,4.7479;-1.7956,2.7461,-4.2292;.6585,3.124,-4.6812;3.6447,1.6708,-.9879;-1.8129,7.0843,-3.3199;-1.227,6.1003,-4.3411;-.8059,7.5119,-2.2366;1.1128,2.8409,-3.2513;-.4231,6.393,-1.2644;-3.8602,5.6459,-3.1754;-5.05,5.4247,-2.2839;-6.3388,5.3052,-2.8;-4.8794,5.3222,-.9006;-7.4231,5.1285,-1.9514;-5.9508,5.1228,-.0481;-7.2299,5.0402,-.5797;.6479,-1.9333,2.9677;-.9384,-2.2162,4.8562;.2753,-3.4778,4.7393;-1.9156,-4.2418,5.469;-3.092,.1649,1.9855;-2.1564,-2.0379,2.1437;-2.5183,-1.7981,-1.8244;1.3716,-6.4072,2.1769;-.3444,-2.4998,-1.1;-.4817,-2.7179,-2.8347;-1.6603,2.1909,2.3541;-1.1111,2.0809,.6852;1.4935,-4.1677,3.0043;-2.8348,-1.1448,.1212;-.3163,-5.8236,4.3757;-1.999,-6.285,4.1939;-1.1581,-5.5704,2.8338;-3.8096,-4.4828,4.0144;-3.3498,-2.7882,3.9915;-2.9351,-3.8721,2.6269;5.4668,-4.7146,2.2734;.7988,-.5023,-3.1179;1.685,-1.9193,-2.5156;1.3628,-6.9834,-.0683;.0216,-5.8647,.1369;3.0155,-1.4739,4.5828;1.9855,.9434,1.0635;-1.3242,-.6768,-4.1109;3.0857,-3.5408,.9463;6.9284,-3.6471,.5805;5.5311,-3.0654,-.3108;-2.9867,3.7318,1.0982;-4.0439,2.3798,1.5028;-3.1291,.068,-5.6015;4.5034,-.1856,5.8556;5.1229,-1.8248,5.8153;3.9686,-3.3916,3.7913;4.4974,1.2658,.9405;1.1644,.5864,-1.1741;2.7597,-1.5824,1.9419;-.9761,4.0563,-5.7444;1.0989,-5.2807,-1.9259;1.5476,-4.0182,-.7783;2.6996,-5.2929,-1.2054;6.5365,-5.0701,-1.3535;4.8435,-5.315,-.9148;-1.7617,1.8607,-6.0424;-4.7247,1.9359,-6.0055;-5.3648,.6519,-4.9674;7.1123,-.715,5.4496;6.5813,-.808,3.7645;1.3454,3.8334,-5.1619;3.3388,1.0946,-1.8548;4.548,2.2125,-1.2548;2.8773,2.3769,-.6966;-2.6504,2.64,-1.1233;-3.7876,1.531,-.7265;-1.2878,4.6159,-2.9514;-2.08,7.9723,-3.9098;5.3002,-.7126,.362;-1.2658,8.3367,-1.6893;.0736,7.9068,-2.7453;1.3037,3.7788,-2.7452;2.0404,2.2777,-3.2862;.3582,2.2686,-2.7191;5.4338,-6.5563,.976;6.301,-7.1822,-.311;-5.9266,2.6987,-3.9546;-4.674,1.9685,-3.0722;5.4547,1.318,4.0977;6.2475,1.4988,5.5835;-3.3612,7.1435,-1.9373;-1.3193,5.8728,-.9291;.2511,5.6931,-1.754;1.4431,1.708,-5.8012;.5601,6.2134,.5619;-.3554,7.6014,.4338;-3.89,5.4141,-.4821;-8.4171,5.0703,-2.3608;-5.8144,5.051,1.017; -253.624413130983 0.000038102497 3.165649356755 -256.514346305149 1.687912386228 -0.204949035866 0.054155977570 -0.210833949705 2.889933174166 0.000000000000 5.000000000000 1 2.0000 -29.1745 7.617 11.077 4.171 5.612 10.675 3.169 31.694 86.037 -231.874 121.109 205.891 7.664 -207.146 107.743 -267.854 107.202 220.916 -28.554 -214.945 106.219 -269.265 108.743 221.743 -27.702 -214.962