calculation c 1-3,5,7,9-10,12-13,15,21-23,25,27,29-30,32-33,35 h 4,8,11,14,16,18-20,24,28,31,34,36,38-40 n 6,17,26,37 dft b3-lyp m3 c h n def2-SVP def2-SVP def2-SVP 3s2p1d 2s1p 3s2p1d 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-1.6997,2.0596,-.8197;-3.05,2.0564,-.4663;1.1865,2.6141,-1.4537;2.9343,2.8147,-2.7096;.7176,2.3429,-.1581;-3.4919,2.3112,.7687;2.5605,2.598,-1.7016;-.5114,2.8561,2.2607;-2.5758,2.5815,1.7012;1.6879,2.0707,.8193;1.4013,1.8168,1.8406;-1.2019,2.6064,1.4533;3.0382,2.0763,.4659;-3.8092,1.8111,-1.2165;-.7312,2.3382,.1577;-2.951,2.7958,2.7091;3.4783,2.3338,-.7691;-1.4114,1.8074,-1.8409;3.799,1.836,1.2161;.4944,2.8593,-2.261;-1.18,-3.2133,-1.6031;-2.5539,-3.1972,-1.8511;1.7062,-2.6589,-.9689;3.8157,-2.4105,-1.3655;.7377,-2.9375,.0085;-3.4718,-2.9329,-.9186;3.0565,-2.6559,-.6154;-1.3948,-2.416,1.6912;-3.0317,-2.6755,.3164;1.2083,-3.2058,1.3041;.5177,-3.4555,2.1114;-1.6814,-2.6699,.6699;2.5821,-3.181,1.5521;-2.9277,-3.4137,-2.859;-.7111,-2.9421,-.3074;-3.7925,-2.4352,1.0666;3.4983,-2.9106,.6196;-.4878,-3.4584,-2.4104;2.9573,-3.3953,2.56;1.418,-2.4067,-1.9901; c h n 20 16 4 24 7 24 14 5 14 def2-SVP def2-SVP def2-SVP [3s2p1d|7s4p1d] [2s1p|4s1p] [3s2p1d|7s4p1d] c1 c1(z) 0.00611456 -0.56625061 -0.14143875 0.00611485 -0.56625013 -0.14143826 calculation 2024-04-14T23:20:16.231 -989.5183006304 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-1.6997,2.0596,-.8197;-3.05,2.0564,-.4663;1.1865,2.6141,-1.4537;2.9343,2.8147,-2.7096;.7176,2.3429,-.1581;-3.4919,2.3112,.7687;2.5605,2.598,-1.7016;-.5114,2.8561,2.2607;-2.5758,2.5815,1.7012;1.6879,2.0707,.8193;1.4013,1.8168,1.8406;-1.2019,2.6064,1.4533;3.0382,2.0763,.4659;-3.8092,1.8111,-1.2165;-.7312,2.3382,.1577;-2.951,2.7958,2.7091;3.4783,2.3338,-.7691;-1.4114,1.8074,-1.8409;3.799,1.836,1.2161;.4944,2.8593,-2.261;-1.18,-3.2133,-1.6031;-2.5539,-3.1972,-1.8511;1.7062,-2.6589,-.9689;3.8157,-2.4105,-1.3655;.7377,-2.9375,.0085;-3.4718,-2.9329,-.9186;3.0565,-2.6559,-.6154;-1.3948,-2.416,1.6912;-3.0317,-2.6755,.3164;1.2083,-3.2058,1.3041;.5177,-3.4555,2.1114;-1.6814,-2.6699,.6699;2.5821,-3.181,1.5521;-2.9277,-3.4137,-2.859;-.7111,-2.9421,-.3074;-3.7925,-2.4352,1.0666;3.4983,-2.9106,.6196;-.4878,-3.4584,-2.4104;2.9573,-3.3953,2.56;1.418,-2.4067,-1.9901; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26878 -0.26039 -0.26037 -0.26014 -0.26001 -0.06975 -0.06837 -0.03275 -0.03273 -0.02128 -7.3140 -7.0857 -7.0852 -7.0788 -7.0754 -1.8979 -1.8603 -0.8912 -0.8906 -0.5792 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164.000000 -164.000000 -0.000000 1.002836 -0.998626 0.004210 -92.865021 92.865046 0.000026 -23.195874 23.195874 0.000000 0.0107 -108.109819 34.193964 3349.310308 -3477.972292 -128.661984 4146.012577 -4252.386989 -106.374413 820.580964 -909.874025 -89.293061 -5.352967 5.279729 -0.073238 -0.503484 0.501819 -0.001665 128.125011 -128.141496 -0.016485 a 1-82