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;-1.1805,-3.0668,-1.5902;-2.5545,-3.0507,-1.8382;1.7057,-2.5124,-.956;3.8152,-2.264,-1.3526;.7372,-2.791,.0214;-3.4724,-2.7864,-.9057;3.056,-2.5094,-.6025;-1.3954,-2.2696,1.7041;-3.0323,-2.529,.3293;1.2078,-3.0594,1.317;.5172,-3.309,2.1243;-1.682,-2.5234,.6828;2.5816,-3.0345,1.565;-2.9282,-3.2672,-2.8461;-.7117,-2.7956,-.2945;-3.7931,-2.2887,1.0795;3.4978,-2.7641,.6325;-.4883,-3.3119,-2.3975;2.9567,-3.2488,2.5729;1.4174,-2.2602,-1.9772; 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) 0.00558725 -0.42783714 -0.12924612 0.00558754 -0.42783666 -0.12924563 calculation 2024-04-14T23:20:21.924 -989.5189601150 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;-1.1805,-3.0668,-1.5902;-2.5545,-3.0507,-1.8382;1.7057,-2.5124,-.956;3.8152,-2.264,-1.3526;.7372,-2.791,.0214;-3.4724,-2.7864,-.9057;3.056,-2.5094,-.6025;-1.3954,-2.2696,1.7041;-3.0323,-2.529,.3293;1.2078,-3.0594,1.317;.5172,-3.309,2.1243;-1.682,-2.5234,.6828;2.5816,-3.0345,1.565;-2.9282,-3.2672,-2.8461;-.7117,-2.7956,-.2945;-3.7931,-2.2887,1.0795;3.4978,-2.7641,.6325;-.4883,-3.3119,-2.3975;2.9567,-3.2488,2.5729;1.4174,-2.2602,-1.9772; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26863 -0.26039 -0.26036 -0.26015 -0.25998 -0.06989 -0.06823 -0.03278 -0.03270 -0.02143 -7.3098 -7.0857 -7.0848 -7.0791 -7.0745 -1.9019 -1.8566 -0.8921 -0.8899 -0.5830 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 0.916357 -0.912117 0.004240 -70.165211 70.165249 0.000037 -21.196284 21.196290 0.000006 0.0108 -108.102896 34.151785 3349.306064 -3477.936708 -128.630643 3900.862390 -4007.229873 -106.367483 819.499980 -908.810541 -89.310561 -4.329054 4.256387 -0.072667 -0.431049 0.429398 -0.001651 111.191772 -111.207050 -0.015279 a 1-82