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;-1.1861,-1.6019,-1.4612;-2.5601,-1.5858,-1.7091;1.7001,-1.0475,-.8269;3.8096,-.7991,-1.2236;.7316,-1.3261,.1504;-3.478,-1.3215,-.7766;3.0504,-1.0445,-.4734;-1.401,-.8046,1.8332;-3.0379,-1.0641,.4584;1.2022,-1.5944,1.446;.5116,-1.8441,2.2533;-1.6876,-1.0585,.8119;2.576,-1.5696,1.694;-2.9338,-1.8023,-2.7171;-.7173,-1.3307,-.1655;-3.7987,-.8238,1.2086;3.4922,-1.2992,.7615;-.4939,-1.847,-2.2685;2.9511,-1.7839,2.7019;1.4119,-.7953,-1.8481; 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) 0.00031413 0.95629758 -0.00731980 0.00031442 0.95629806 -0.00731931 calculation 2024-04-14T23:23:04.335 -989.5332694692 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;-1.1861,-1.6019,-1.4612;-2.5601,-1.5858,-1.7091;1.7001,-1.0475,-.8269;3.8096,-.7991,-1.2236;.7316,-1.3261,.1504;-3.478,-1.3215,-.7766;3.0504,-1.0445,-.4734;-1.401,-.8046,1.8332;-3.0379,-1.0641,.4584;1.2022,-1.5944,1.446;.5116,-1.8441,2.2533;-1.6876,-1.0585,.8119;2.576,-1.5696,1.694;-2.9338,-1.8023,-2.7171;-.7173,-1.3307,-.1655;-3.7987,-.8238,1.2086;3.4922,-1.2992,.7615;-.4939,-1.847,-2.2685;2.9511,-1.7839,2.7019;1.4119,-.7953,-1.8481; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26266 -0.26145 -0.26068 -0.25987 -0.25881 -0.07333 -0.06591 -0.03364 -0.03222 -0.02447 -7.1473 -7.1146 -7.0935 -7.0714 -7.0426 -1.9954 -1.7936 -0.9153 -0.8768 -0.6660 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 0.051566 -0.051069 0.000497 156.832882 -156.832859 0.000024 -1.200367 1.200353 -0.000015 0.0013 -108.167202 33.380883 3349.273661 -3477.467775 -128.194114 2140.591598 -2247.148633 -106.557035 814.053792 -903.804250 -89.750458 3.276722 -3.344826 -0.068104 0.061338 -0.062467 -0.001129 2.748817 -2.748582 0.000235 a 1-82