TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node050.lawrence 2023-09-05T12:14:30.751 cl 1 cl def2-TZVP v 2-6 v def2-TZVP o 7-21 o def2-TZVP c 22,25-26,31,34-35,40-41,45-46,52,56,60,64,68,72,76,80,84,88 c def2-TZVP h 23-24,27-30,32-33,36-39,42-44,47-51,53-55,57-59,61-63,65-67,69-71,73-75, h def2-TZVP uhf dft b3-lyp m4 rij cl v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 5s5p2d1f 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 770.3655000000006 AuxInfo=1/0/N:64,22,12;68,25,13;88,26,14;80,31,15;52,34,16;72,35,17;84,40,18;60,41,19;56,45,20;76,46,21;1;7;8;9;10;11;2;3;4;5;6/CRV:10*3.1;;;;;;;;;;;/rA:91nCl0VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHHCHHCCHHHHCCHHHCCHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;;s2;s3;s4;s5;s6;s2s6;s2s3;s4s5;s2s3;s3s5;s4s6;s3s5;s4s6;s4s5;s2s6;s12;s22;s22;s13;s14;s26;s25;s25;s26;s15;s31;s31;s16;s17;s34;s35;s34;s35;s18;s19;s41;s40;s41;s20;s21;s45;s46;s45;s46;s40;s34;s52;s52;s52;s45;s56;s56;s56;s41;s60;s60;s60;s22;s64;s64;s64;s25;s68;s68;s68;s35;s72;s72;s72;s46;s76;s76;s76;s31;s80;s80;s80;s40;s84;s84;s84;s26;s88;s88;s88;/rC:-.0458,-.0272,-.3217;-1.1879,-2.3358,.2307;1.8632,-1.8802,-.0712;-.4145,2.5738,-.0317;2.3256,1.1752,-.2988;-2.5986,.416,.3283;-1.8781,-3.7368,.419;2.9837,-2.9865,-.0526;-.6866,4.124,-.0297;3.727,1.8678,-.4822;-4.1263,.7015,.5792;-2.5366,-1.2428,-.8288;.3236,-2.714,-1.0746;1.274,2.2646,1.0366;.5055,-2.3747,1.3245;2.4368,-.5003,-1.4606;-1.6185,1.8064,1.3633;2.5919,-.3411,.9669;-1.9914,1.7876,-1.0572;1.0705,2.3285,-1.3834;-2.0785,-1.0948,1.5419;-2.7725,-1.2033,-2.209;-2.1503,-.4265,-2.6731;-2.4782,-2.1612,-2.6518;.2991,-2.8145,-2.4713;1.8328,3.2757,1.8446;1.0589,3.6187,2.5441;-.7058,-3.1105,-2.7918;.5077,-1.8341,-2.9206;2.6356,2.8308,2.4482;.7079,-3.2616,2.3978;1.5785,-2.921,2.9724;-.16,-3.1947,3.0662;3.4103,-.6731,-2.4609;-1.5816,1.9449,2.7589;3.416,.226,-3.0917;-1.3926,3.002,2.9911;3.1037,-1.5098,-3.1029;-2.5831,1.7123,3.1456;2.6517,-.2919,2.3673;-2.8099,2.5509,-1.908;-2.161,3.1229,-2.5849;1.7149,-.6731,2.787;-3.3955,1.8648,-2.5346;1.0088,2.4632,-2.7763;-2.8289,-1.5177,2.654;2.0332,2.5993,-3.1503;-3.0155,-.647,3.2961;.4613,3.388,-3.0051;-2.2165,-2.2182,3.2366;2.7407,.7517,2.6854;4.7978,-.9228,-1.9087;5.1106,-.076,-1.2954;4.7996,-1.8231,-1.2915;5.5127,-1.0511,-2.7275;.3548,1.2884,-3.4745;-.6672,1.1605,-3.1171;.341,1.4512,-4.5565;.8997,.3697,-3.2556;-3.7339,3.492,-1.1644;-3.1475,4.1912,-.5659;-4.346,4.0583,-1.8733;-4.3903,2.9265,-.5007;-4.2407,-.956,-2.4883;-4.843,-1.7717,-2.0825;-4.5732,-.0318,-2.0107;-4.4219,-.8828,-3.5647;1.2977,-3.8492,-2.9479;2.303,-3.6053,-2.5979;1.0393,-4.8323,-2.5483;1.3064,-3.9015,-4.0407;-.5456,1.069,3.4318;.4562,1.3652,3.1294;-.6316,1.1528,4.5196;-.6841,.0288,3.1372;-4.1404,-2.1686,2.2694;-4.6851,-2.4767,3.1672;-4.7547,-1.4635,1.7066;-3.9534,-3.0465,1.6488;.9125,-4.6929,1.9493;1.0705,-5.3412,2.8167;.0357,-5.0411,1.4006;1.784,-4.7569,1.295;3.8376,-1.0907,2.865;3.7756,-2.1224,2.51;4.7677,-.6636,2.4837;3.8713,-1.0937,3.9584;2.3795,4.4517,1.0631;1.5838,4.9215,.4832;2.7987,5.1908,1.7529;3.164,4.1184,.382;/R:/0/N:52,84,56,88,68,80,60,72,64,76,34,40,45,26,25,31,41,35,22,46,10,8,9,7,11,16,18,20,14,13,15,19,17,12,21,5,3,4,2,6;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)(36,37,38,39,40);/CRV:21.1,22.1,23.1,24.1,25.1,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3; disp3 cl v o c h 1 5 15 20 50 63 92 46 46 8 37 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s5p2d1f|14s9p3d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) ridft 0.02370012 -0.11267423 0.01593699 0.02889493 -0.12800811 0.01265448 2023-09-05T12:46:13.979 -7101.366026231 770.3655000000006 AuxInfo=1/0/N:64,22,12;68,25,13;88,26,14;80,31,15;52,34,16;72,35,17;84,40,18;60,41,19;56,45,20;76,46,21;1;7;8;9;10;11;2;3;4;5;6/CRV:10*3.1;;;;;;;;;;;/rA:91nCl0VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHHCHHCCHHHHCCHHHCCHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;;s2;s3;s4;s5;s6;s2s6;s2s3;s4s5;s2s3;s3s5;s4s6;s3s5;s4s6;s4s5;s2s6;s12;s22;s22;s13;s14;s26;s25;s25;s26;s15;s31;s31;s16;s17;s34;s35;s34;s35;s18;s19;s41;s40;s41;s20;s21;s45;s46;s45;s46;s40;s34;s52;s52;s52;s45;s56;s56;s56;s41;s60;s60;s60;s22;s64;s64;s64;s25;s68;s68;s68;s35;s72;s72;s72;s46;s76;s76;s76;s31;s80;s80;s80;s40;s84;s84;s84;s26;s88;s88;s88;/rC:-.0458,-.0272,-.3217;-1.1879,-2.3358,.2307;1.8632,-1.8802,-.0712;-.4145,2.5738,-.0317;2.3256,1.1752,-.2988;-2.5986,.416,.3283;-1.8781,-3.7368,.419;2.9837,-2.9865,-.0526;-.6866,4.124,-.0297;3.727,1.8678,-.4822;-4.1263,.7015,.5792;-2.5366,-1.2428,-.8288;.3236,-2.714,-1.0746;1.274,2.2646,1.0366;.5055,-2.3747,1.3245;2.4368,-.5003,-1.4606;-1.6185,1.8064,1.3633;2.5919,-.3411,.9669;-1.9914,1.7876,-1.0572;1.0705,2.3285,-1.3834;-2.0785,-1.0948,1.5419;-2.7725,-1.2033,-2.209;-2.1503,-.4265,-2.6731;-2.4782,-2.1612,-2.6518;.2991,-2.8145,-2.4713;1.8328,3.2757,1.8446;1.0589,3.6187,2.5441;-.7058,-3.1105,-2.7918;.5077,-1.8341,-2.9206;2.6356,2.8308,2.4482;.7079,-3.2616,2.3978;1.5785,-2.921,2.9724;-.16,-3.1947,3.0662;3.4103,-.6731,-2.4609;-1.5816,1.9449,2.7589;3.416,.226,-3.0917;-1.3926,3.002,2.9911;3.1037,-1.5098,-3.1029;-2.5831,1.7123,3.1456;2.6517,-.2919,2.3673;-2.8099,2.5509,-1.908;-2.161,3.1229,-2.5849;1.7149,-.6731,2.787;-3.3955,1.8648,-2.5346;1.0088,2.4632,-2.7763;-2.8289,-1.5177,2.654;2.0332,2.5993,-3.1503;-3.0155,-.647,3.2961;.4613,3.388,-3.0051;-2.2165,-2.2182,3.2366;2.7407,.7517,2.6854;4.7978,-.9228,-1.9087;5.1106,-.076,-1.2954;4.7996,-1.8231,-1.2915;5.5127,-1.0511,-2.7275;.3548,1.2884,-3.4745;-.6672,1.1605,-3.1171;.341,1.4512,-4.5565;.8997,.3697,-3.2556;-3.7339,3.492,-1.1644;-3.1475,4.1912,-.5659;-4.346,4.0583,-1.8733;-4.3903,2.9265,-.5007;-4.2407,-.956,-2.4883;-4.843,-1.7717,-2.0825;-4.5732,-.0318,-2.0107;-4.4219,-.8828,-3.5647;1.2977,-3.8492,-2.9479;2.303,-3.6053,-2.5979;1.0393,-4.8323,-2.5483;1.3064,-3.9015,-4.0407;-.5456,1.069,3.4318;.4562,1.3652,3.1294;-.6316,1.1528,4.5196;-.6841,.0288,3.1372;-4.1404,-2.1686,2.2694;-4.6851,-2.4767,3.1672;-4.7547,-1.4635,1.7066;-3.9534,-3.0465,1.6488;.9125,-4.6929,1.9493;1.0705,-5.3412,2.8167;.0357,-5.0411,1.4006;1.784,-4.7569,1.295;3.8376,-1.0907,2.865;3.7756,-2.1224,2.51;4.7677,-.6636,2.4837;3.8713,-1.0937,3.9584;2.3795,4.4517,1.0631;1.5838,4.9215,.4832;2.7987,5.1908,1.7529;3.164,4.1184,.382;/R:/0/N:52,84,56,88,68,80,60,72,64,76,34,40,45,26,25,31,41,35,22,46,10,8,9,7,11,16,18,20,14,13,15,19,17,12,21,5,3,4,2,6;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)(36,37,38,39,40);/CRV:21.1,22.1,23.1,24.1,25.1,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3; a 1647 214 1647 214 11014.662043805 -0.200241934 nppa 1082 nspa 92 nsph 32 nps 2073 npspher 779 disex 10.0000 disex2 3896.09 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 7.580 refind 1.300 fepsi 0.8143564 V1.0 V1.0 area 1730.49 volume 5276.96 cosmo 0.940608 correction 0.057386 total 0.997994 -7101.3660262309031 -7101.3698307952 -0.0573828398 -0.0611874041 cl v o c h 2.05 2.22 1.72 2.00 1.30 1 2-6 7-21 22,25,26,31,34,35,40,41,45,46,52,56,60,64,68,72,76,80,84,88 23,24,27-30,32,33,36-39,42-44,47-51,53-55,57-59,61-63,65-67,69-71, 8.79991515 422.000000 -423.000000 -1.000000 5.000000 12.193660 -12.202656 -0.008996 -54.019422 54.036055 0.016633 5.340190 -5.390604 -0.050413 0.1369 -257.568376 58.399335 8278.663176 -8555.697245 -277.034069 7763.102708 -8039.385559 -276.282851 4377.089865 -4596.478074 -219.388209 -280.795882 282.152548 1.356666 -234.162704 240.259633 6.096929 -242.469443 244.562137 2.092693 alpha a 1-214 beta a 1-209