Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 90 91 444 (5D, 7F) def2SVP 120 120 C1[X(C18H16BN4O3)] C1[X(C18H16BN4O3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 331.0286 0 2 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:2.7166,.5762,-.4535;3.8682,1.0135,-.2632;-.0731,-.4714,-.8671;2.3972,-.8418,-.23;1.6224,1.4672,-.8616;.2804,1.017,-1.0581;1.0888,-1.379,-.4097;1.9088,2.8398,-.9923;.8917,3.7232,-1.2828;-.4114,3.2004,-1.44;-.7059,1.9255,-1.3394;2.9419,3.1603,-.8368;1.0723,4.7964,-1.383;-1.2453,3.8826,-1.6557;1.8284,-3.4627,.2953;3.155,-3.0148,.4765;3.4306,-1.691,.2117;.8476,-2.6968,-.1243;4.4261,-1.2584,.3374;1.5766,-4.5097,.5133;3.9278,-3.7053,.8236;1.1246,.7604,2.5923;2.1138,1.1689,2.3739;1.0564,-.1572,3.1829;.0192,1.3291,2.1099;.0525,2.2186,1.4774;-1.3172,.729,2.3501;-2.2582,1.3473,1.6223;-1.5583,-.1868,3.0986;-3.5594,.7977,1.6745;-3.927,.7483,2.7109;-4.1957,1.4604,1.0757;-3.5698,-.2159,1.242;-1.5648,-1.0106,-.8497;-3.2397,-2.412,-1.4311;-3.6945,-1.1498,-1.5934;-3.7846,-3.3484,-1.5411;-4.6942,-.8182,-1.8707;-2.5926,-.2828,-1.5801;-2.664,.7008,-1.3472;-1.8372,-2.3695,-1.3218;-1.3449,-3.0695,-.7759; /usr/local/CompChem/Gaussian/g16/g16 Output=18_adduct_COOMe_neutro.log chk=18_adduct_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 41 42 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 15 15 15 16 16 17 22 22 22 25 25 27 27 28 30 30 30 32 34 34 35 35 35 36 36 39 41 2 4 5 23 6 7 34 7 17 6 8 26 11 26 18 9 12 10 13 11 14 26 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 32 33 40 39 41 36 37 41 38 39 40 42 1.2464 1.4706 1.4689 2.9511 1.5417 1.5437 1.5862 1.4258 1.4086 1.4291 1.4083 2.9155 1.3701 2.8151 1.3698 1.3781 1.0927 1.4129 1.0929 1.3123 1.0989 2.9318 1.4118 1.3132 1.0987 1.3779 1.0929 1.0927 1.0923 1.0934 1.3335 1.092 1.4845 1.3406 1.2071 1.4135 1.1008 1.0966 1.1021 2.9654 1.4559 1.4641 1.3514 1.0889 1.4074 1.0891 1.4022 1.0133 1.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 4 4 5 6 6 7 1 1 7 1 1 1 6 8 3 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 10 16 16 18 15 15 17 4 4 16 7 23 23 24 1 22 22 26 5 5 6 11 25 25 28 27 28 28 28 31 31 32 30 3 3 39 36 36 37 35 35 38 34 34 36 32 34 34 35 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 25 25 25 26 26 26 26 27 27 27 28 30 30 30 30 30 30 32 34 34 34 35 35 35 36 36 36 39 39 39 40 41 41 41 4 5 23 5 23 23 7 34 34 7 17 17 6 8 26 8 26 5 11 26 11 4 18 18 9 12 12 10 13 13 11 14 14 10 26 18 20 20 17 21 21 16 19 19 15 24 25 25 22 26 27 27 11 25 25 25 28 29 29 30 31 32 33 32 33 33 40 39 41 41 37 41 41 38 39 39 36 40 40 39 35 42 42 121.0484 121.1884 88.3912 117.7275 90.2094 89.5519 115.5769 123.0376 120.3109 122.9208 118.0103 119.0512 123.1381 117.7414 109.5467 119.0308 86.1448 120.162 120.0351 106.3804 119.691 120.4338 119.6625 119.853 119.6204 117.7083 122.6604 117.8368 121.793 120.3684 123.9105 119.4755 116.6135 119.8944 85.3244 123.9021 119.4866 116.6112 117.9064 120.3154 121.7766 119.5232 117.7591 122.7158 119.748 118.5768 121.2635 120.1061 107.5438 122.1149 121.023 116.7754 48.9068 105.7324 100.1603 117.8462 110.9538 125.9313 123.1136 116.5385 111.073 106.2073 110.6007 110.3307 108.966 109.6365 89.5191 119.2378 119.1385 99.8403 128.5063 108.4504 122.1706 128.6001 108.1754 122.3709 104.5009 114.8118 123.1639 118.2209 103.7964 112.1106 120.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2 2 5 5 23 23 2 2 2 4 4 4 23 23 23 2 4 5 7 7 7 34 34 34 6 6 34 34 6 6 7 7 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 26 26 1 1 8 8 3 5 3 3 4 5 5 12 12 8 8 13 13 9 9 14 14 10 10 18 18 20 20 16 20 15 15 21 21 24 25 23 23 24 24 22 22 22 27 27 27 22 22 26 26 25 29 27 27 27 28 31 33 30 3 3 41 41 3 3 39 39 37 37 41 41 36 36 37 37 35 35 38 38 34 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 27 27 28 28 28 30 30 30 32 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 39 39 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 23 23 23 6 6 6 6 6 6 7 7 7 7 34 34 34 34 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 8 8 26 26 26 26 11 11 26 18 18 9 9 9 9 10 10 10 10 11 11 11 11 26 26 16 16 16 16 18 18 17 17 17 17 23 23 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 30 30 30 32 32 32 40 39 39 39 39 41 41 41 41 36 36 36 36 41 41 41 41 39 39 39 39 40 40 7 17 7 17 7 17 6 8 26 6 8 26 6 8 26 22 22 22 5 11 26 5 11 26 4 18 4 18 39 41 39 41 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 9 12 11 25 11 25 10 10 25 15 15 10 13 10 13 11 14 11 14 6 26 6 26 5 25 17 21 17 21 7 7 4 19 4 19 1 1 26 27 26 27 5 6 11 5 6 11 28 29 28 29 30 30 31 32 33 40 40 40 39 36 40 36 40 35 42 35 42 38 39 38 39 34 42 34 42 34 40 34 40 32 32 178.7265 0.2735 0.8744 -177.5786 90.4783 -87.9748 -178.3577 -1.8403 -97.9317 -0.5088 176.0086 79.9173 -90.5098 86.0075 -10.0838 -172.9214 -51.8661 65.8607 2.2818 -173.8609 -84.9121 170.4367 -5.7059 83.2428 -1.9443 175.4633 -170.4468 6.9608 27.445 149.8755 -164.9394 -42.5089 0.4153 -176.9873 178.853 1.4504 177.7104 -1.7896 -0.8042 179.6958 -1.1226 175.0334 -177.5972 -1.4413 -175.5431 3.2923 1.1218 179.9572 -65.4564 113.3791 -150.6189 -37.1513 91.2725 -155.2599 176.8426 0.6817 14.3372 -178.3922 -0.9695 -0.0872 179.4332 -178.8626 0.6579 -0.7254 179.008 179.747 -0.5195 0.4155 65.9551 -179.3249 -113.7854 -91.1048 -178.0189 0.8049 -179.6455 -179.0923 0.4573 -0.1667 179.7332 -0.2722 179.2019 -179.8148 -0.3406 105.0574 -72.2805 0.2271 176.7316 -177.0706 -0.5661 59.7903 88.8261 111.2194 -116.8546 -87.8188 -65.4255 -171.0845 9.3256 5.5995 -173.9903 174.8436 -5.5529 56.7229 176.7063 -64.4039 65.1395 -174.3954 -54.382 55.5916 168.147 -53.945 36.5845 174.4926 -168.2307 60.4564 -36.6057 -167.9186 -0.3085 -169.7708 169.0231 -0.4392 24.0911 150.4027 -165.7632 -39.4516 -23.6057 -156.9834 166.137 32.7593 -81.6886 47.4837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 470 A 444 A 762 470 2293.1980578873 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 33 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00146 0.00259 0.00567 0.00820 0.00865 0.00913 0.01058 0.01129 0.01285 0.01329 0.01483 0.01500 0.01586 0.01610 0.01718 0.01806 0.02061 0.02070 0.02103 0.02116 0.02128 0.02179 0.02186 0.02209 0.02303 0.02372 0.02416 0.02434 0.02535 0.02705 0.02880 0.03071 0.03669 0.03882 0.04375 0.04986 0.05377 0.05470 0.06038 0.07518 0.08443 0.09686 0.11564 0.12046 0.13096 0.14150 0.14723 0.15381 0.15664 0.15968 0.15994 0.15999 0.16001 0.16004 0.16011 0.16019 0.16047 0.16145 0.16351 0.17922 0.18940 0.20206 0.20524 0.21862 0.22104 0.22942 0.23113 0.23364 0.24070 0.24316 0.24462 0.24756 0.25194 0.26425 0.26768 0.27806 0.29261 0.31540 0.32133 0.33112 0.33477 0.33588 0.33809 0.33821 0.33917 0.33949 0.34239 0.34426 0.34482 0.34486 0.34499 0.34514 0.34915 0.34959 0.35674 0.36286 0.37937 0.38658 0.41242 0.41363 0.41927 0.42487 0.42913 0.43315 0.44409 0.44997 0.45191 0.46862 0.47877 0.48705 0.49220 0.52538 0.55279 0.56239 0.60762 0.60924 0.62136 0.84387 1.01274 -3.32458711e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 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-3.13934 0.00208 -0.00827 3.13381 0.00517 3.13843 -3.13625 -0.00299 1.69471 -1.42120 -0.00262 3.11676 -3.11812 0.00126 1.25267 1.69655 1.94474 -1.86746 -1.42358 -1.17539 -3.14033 0.00700 -0.01975 3.12757 -3.12501 0.01106 1.17365 -3.02208 -0.92562 1.09416 -3.09121 -1.01090 1.00120 -3.13879 -0.00770 -0.00346 3.12762 3.13871 0.00759 0.00336 -3.12776 -0.00136 3.14078 3.14089 -0.00016 -0.00200 3.12686 3.14019 -0.01414 0.00227 -3.12660 -3.13883 0.01549 -1.78408 1.34409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001537 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.425787e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 15 15 15 16 16 17 22 22 22 25 25 27 27 28 30 30 30 32 34 34 35 35 35 36 36 39 41 2 4 5 23 6 7 34 7 17 6 8 26 11 26 18 9 12 10 13 11 14 26 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 32 33 40 39 41 36 37 41 38 39 40 42 1.225 1.4897 1.4902 3.0718 1.5303 1.5307 1.5356 1.4158 1.4001 1.4169 1.3995 3.217 1.3657 3.1921 1.3646 1.386 1.0923 1.4039 1.0912 1.3219 1.0962 3.5766 1.4043 1.3212 1.096 1.3851 1.0912 1.0924 1.0918 1.0934 1.3332 1.0921 1.4833 1.3431 1.2058 1.4134 1.1006 1.0961 1.0993 3.4957 1.3459 1.3454 1.3666 1.0852 1.3736 1.0853 1.3737 1.0307 1.0325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 4 4 5 6 6 7 1 1 7 1 1 1 6 8 3 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 10 16 16 18 15 15 17 4 4 16 7 23 23 24 1 22 22 26 5 5 6 11 25 25 28 27 28 28 28 31 31 32 30 3 3 39 36 36 37 35 35 38 34 34 36 32 34 34 35 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 5 6 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95.865 126.9676 126.655 106.3763 130.3902 106.6769 122.9329 130.3695 106.6635 122.967 110.1356 117.1431 132.7178 73.0757 110.1473 116.9794 132.8697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2 2 5 5 23 23 2 2 2 4 4 4 23 23 23 2 4 5 7 7 7 34 34 34 6 6 34 34 6 6 7 7 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 26 26 1 1 8 8 3 5 3 3 4 5 5 12 12 8 8 13 13 9 9 14 14 10 10 18 18 20 20 16 20 15 15 21 21 24 25 23 23 24 24 22 22 22 27 27 27 22 22 26 26 25 29 27 27 27 28 31 33 30 3 3 41 41 3 3 39 39 37 37 41 41 36 36 37 37 35 35 38 38 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 27 27 28 28 28 30 30 30 32 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 39 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 23 23 23 6 6 6 6 6 6 7 7 7 7 34 34 34 34 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 8 8 26 26 26 26 11 11 26 18 18 9 9 9 9 10 10 10 10 11 11 11 11 26 26 16 16 16 16 18 18 17 17 17 17 23 23 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 30 30 30 32 32 32 40 39 39 39 39 41 41 41 41 36 36 36 36 41 41 41 41 39 39 39 39 40 7 17 7 17 7 17 6 8 26 6 8 26 6 8 26 22 22 22 5 11 26 5 11 26 4 18 4 18 39 41 39 41 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 9 12 11 25 11 25 10 10 25 15 15 10 13 10 13 11 14 11 14 6 26 6 26 5 25 17 21 17 21 7 7 4 19 4 19 1 1 26 27 26 27 5 6 11 5 6 11 28 29 28 29 30 30 31 32 33 40 40 40 39 36 40 36 40 35 42 35 42 38 39 38 39 34 42 34 42 34 40 34 40 32 178.2775 -0.4474 -0.8149 -179.5398 98.4511 -80.2738 -178.2803 0.4795 -99.8736 0.813 179.5728 79.2197 -93.2157 85.544 -14.8091 -163.0835 -41.9845 77.098 -0.9413 -179.7175 -80.6697 178.2916 -0.4846 98.5631 0.94 179.5147 -178.2946 0.2801 0.8661 -178.7067 -179.9108 0.5165 -0.0608 -178.6204 178.6623 0.1027 178.3471 -1.1916 -0.4168 -179.9555 0.0645 178.829 -178.6935 0.0709 -178.7706 1.0156 0.0275 179.8137 -77.2068 102.5794 -150.9796 -36.7626 88.9148 -156.8682 178.6428 -0.1079 21.5176 -178.21 0.3358 -0.0848 179.9368 -179.863 0.1586 0.0494 179.9951 -179.9718 -0.0261 0.048 61.1353 -179.8992 -118.8119 -86.2249 -160.5529 0.1509 -179.8571 -179.8659 0.1261 -0.4702 179.5461 0.3007 179.8219 -179.6912 -0.1699 97.0821 -81.441 -0.1521 178.5678 -178.6515 0.0684 71.7683 97.1964 111.4127 -106.995 -81.5669 -67.3506 -179.9132 0.4158 -1.1243 179.2047 -179.0514 0.6311 67.2553 -173.1412 -53.0239 62.6783 -177.1247 -57.9312 57.3844 -179.843 -0.4369 -0.2003 179.2058 179.8377 0.4409 0.1935 -179.2033 -0.0674 179.962 179.9602 -0.0104 -0.1144 179.1522 179.9106 -0.8228 0.1319 -179.1488 -179.8414 0.8779 -102.2205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0369700119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:2.7166,.5762,-.4535;3.8682,1.0135,-.2632;-.0731,-.4714,-.8671;2.3972,-.8418,-.23;1.6224,1.4672,-.8616;.2804,1.017,-1.0581;1.0888,-1.379,-.4097;1.9088,2.8398,-.9923;.8917,3.7232,-1.2828;-.4114,3.2004,-1.44;-.7059,1.9255,-1.3393;2.9418,3.1603,-.8368;1.0723,4.7964,-1.383;-1.2454,3.8826,-1.6557;1.8284,-3.4627,.2953;3.155,-3.0148,.4765;3.4306,-1.691,.2117;.8476,-2.6968,-.1243;4.4261,-1.2584,.3374;1.5766,-4.5097,.5133;3.9278,-3.7053,.8236;1.1246,.7604,2.5923;2.1138,1.1689,2.3739;1.0564,-.1572,3.1829;.0192,1.3291,2.1099;.0525,2.2186,1.4774;-1.3172,.729,2.3501;-2.2582,1.3473,1.6224;-1.5583,-.1868,3.0986;-3.5594,.7977,1.6745;-3.927,.7483,2.7109;-4.1957,1.4604,1.0757;-3.5698,-.2159,1.242;-1.5648,-1.0106,-.8497;-3.2397,-2.412,-1.4311;-3.6945,-1.1498,-1.5934;-3.7846,-3.3484,-1.5411;-4.6942,-.8182,-1.8707;-2.5926,-.2828,-1.5801;-2.664,.7008,-1.3471;-1.8372,-2.3695,-1.3218;-1.3449,-3.0695,-.7759; 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4.382729 3.632386 4.208746 4.862668 4.819869 3.230966 2.033897 2.209711 3.218704 2.670562 4.271473 3.114673 4.007029 1.032520 0.000000 C18H16BN4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-2.6772,-.2448,-.3807;-3.8733,-.3248,-.1285;.2177,-.0506,-.9117;-2.0312,1.0822,-.5827;-1.8386,-1.4734,-.4707;-.4459,-1.4168,-.725;-.6451,1.2117,-.84;-2.4426,-2.7202,-.2722;-1.6614,-3.8636,-.3295;-.2889,-3.7206,-.5878;.3059,-2.5556,-.7794;-3.516,-2.7569,-.0735;-2.0898,-4.8559,-.1799;.3493,-4.6105,-.6377;-.8304,3.516,-.8923;-2.2115,3.4749,-.6418;-2.8158,2.238,-.4888;-.0706,2.4399,-.994;-3.8845,2.1313,-.2894;-.3293,4.483,-1.0148;-2.7826,4.402,-.5717;-1.5184,.5823,2.5646;-2.5278,.1769,2.6584;-1.3953,1.6684,2.5335;-.4535,-.2128,2.4595;-.5318,-1.3021,2.4639;.9044,.3628,2.3015;1.8323,-.6042,2.2121;1.1748,1.5372,2.2611;3.1705,-.1693,2.0793;3.5131,.3317,2.9975;3.7726,-1.0667,1.8958;3.2752,.5376,1.244;1.7309,.0565,-1.1502;3.7691,.8914,-1.4949;3.8762,-.4704,-1.4528;4.5286,1.6522,-1.6432;4.746,-1.1107,-1.5589;2.6103,-.9587,-1.2382;2.2384,-1.9137,-1.1289;2.4415,1.1884,-1.3048;1.9215,2.0789,-1.2522; 0.2632816 0.2200778 0.1748467 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 469 469 469 469 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 469 469 469 469 MxSgAt= 42 MxSgA2= 42. 1 0.7749 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 41 42 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01474 0.04040 0.05979 0.01448 0.01474 -0.02782 -0.02863 -0.01226 0.01404 -0.01239 0.01566 0.00062 -0.00111 0.00061 -0.01228 0.01390 -0.01206 0.01659 0.00059 0.00060 -0.00110 0.00115 -0.00004 -0.00008 0.00030 0.00000 0.00063 0.00019 0.00130 0.00058 -0.00004 0.00001 -0.00007 -0.01796 0.00395 -0.00075 -0.00062 -0.00043 0.07905 -0.00030 0.09591 0.00076 -16.56575 -24.48787 85.76476 16.27658 16.56968 -31.27396 -32.18960 -13.77764 15.78185 -13.93205 5.05922 2.76906 -4.95496 2.73435 -13.80455 15.62370 -13.56066 5.35888 2.65879 2.69596 -4.89618 1.29115 -0.17386 -0.35807 0.33407 0.00148 0.70308 -0.11564 -0.79068 0.65091 -0.17016 0.03037 -0.30894 -20.18901 4.43509 -0.84689 -2.78394 -1.92652 25.54212 -1.32374 30.98827 3.41101 -5.91107 -8.73788 30.60300 5.80789 5.91247 -11.15933 -11.48605 -4.91621 5.63136 -4.97130 1.80525 0.98807 -1.76805 0.97568 -4.92581 5.57493 -4.83878 1.91218 0.94872 0.96199 -1.74708 0.46072 -0.06204 -0.12777 0.11920 0.00053 0.25088 -0.04126 -0.28213 0.23226 -0.06072 0.01084 -0.11024 -7.20394 1.58255 -0.30219 -0.99338 -0.68743 9.11406 -0.47234 11.05739 1.21713 -5.52574 -8.16827 28.60805 5.42928 5.52705 -10.43187 -10.73730 -4.59573 5.26426 -4.64723 1.68757 0.92366 -1.65280 0.91208 -4.60470 5.21151 -4.52335 1.78753 0.88688 0.89928 -1.63319 0.43068 -0.05799 -0.11944 0.11143 0.00049 0.23452 -0.03857 -0.26374 0.21712 -0.05676 0.01013 -0.10305 -6.73433 1.47939 -0.28249 -0.92862 -0.64262 8.51994 -0.44155 10.33658 1.13779 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 41 42 0.015215 -0.182000 -0.096744 -0.031426 -0.033944 0.022276 0.023802 0.018142 -0.038706 0.019945 -0.050017 -0.002046 -0.005320 -0.000976 0.022810 -0.033347 0.017089 -0.048452 -0.001038 0.002344 0.000289 -0.003718 -0.000201 -0.001009 0.000042 -0.000928 -0.000820 -0.001356 -0.006132 -0.000144 0.000032 0.000482 0.000770 -0.055428 0.000505 0.004901 0.000375 0.005368 -0.138780 -0.012812 -0.111337 -0.003813 0.002281 -0.192709 -0.076600 -0.039525 -0.042158 0.016454 0.019242 0.023350 -0.034894 0.026815 -0.050450 0.004099 0.005888 0.002761 0.017884 -0.031899 0.020044 -0.048272 0.002770 -0.001133 -0.000424 -0.001113 -0.001378 -0.001018 -0.000429 0.000883 -0.001304 -0.000039 -0.001150 0.000098 -0.000653 -0.000326 -0.001705 -0.065394 -0.019871 -0.013686 0.002909 -0.002616 -0.184559 0.020694 -0.169880 0.006787 -0.017496 0.374709 0.173344 0.070951 0.076102 -0.038730 -0.043044 -0.041492 0.073600 -0.046760 0.100467 -0.002053 -0.000568 -0.001785 -0.040694 0.065246 -0.037133 0.096724 -0.001732 -0.001211 0.000135 0.004831 0.001580 0.002026 0.000387 0.000046 0.002124 0.001395 0.007283 0.000046 0.000621 -0.000157 0.000935 0.120822 0.019366 0.008785 -0.003284 -0.002753 0.323340 -0.007882 0.281217 -0.002974 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 41 42 0.006172 -0.027526 0.010768 -0.007677 -0.002921 0.004340 0.001246 0.000095 -0.001106 0.003948 -0.004492 -0.001286 0.001512 0.002269 0.000886 -0.008296 0.001517 -0.010785 -0.002473 -0.001986 -0.005529 0.001033 0.000798 0.000271 0.000790 0.000245 -0.000001 -0.002096 0.000613 -0.001269 -0.000418 -0.001167 -0.000672 -0.003961 0.003407 0.003428 0.004790 -0.001313 -0.000156 -0.004271 -0.003853 -0.012372 -0.005226 0.140466 -0.030161 0.034328 0.036058 -0.002919 -0.007745 -0.011231 0.017246 -0.011843 0.036969 -0.000303 0.000948 0.000106 -0.016425 0.021831 -0.013237 0.035524 -0.000865 -0.001509 -0.001573 -0.001215 -0.000292 -0.000648 -0.000436 0.000014 0.001018 0.002489 -0.000055 0.001753 0.001091 0.001116 0.002690 0.050612 0.034549 0.023520 0.000892 -0.000877 0.144949 0.002239 0.169852 -0.005777 0.002694 -0.115420 -0.089616 -0.023212 -0.013912 0.022992 0.012379 0.008870 -0.013165 0.007117 -0.017973 0.001267 0.000620 0.000094 0.017116 -0.026817 0.015109 -0.032954 0.001644 0.000663 0.001208 -0.005510 -0.001224 0.000034 -0.001124 -0.002303 -0.001217 -0.003689 -0.007926 -0.001363 -0.000635 -0.000985 -0.001294 -0.008740 0.002235 0.009815 -0.000721 0.001059 0.006022 -0.004604 -0.016807 0.011167 0.1797 -0.175 0.968 -0.3141 0.9223 0.2251 0.9322 0.3445 -0.1107 -0.019 8.0E-4 0.0181 -2.543 0.112 2.431 -0.908 0.04 0.867 -0.848 0.037 0.811 1 C 13 0.9382 0.3049 -0.1637 -0.2608 0.9339 0.2448 0.2275 -0.187 0.9557 -0.2155 -0.2153 0.4307 15.59 15.577 -31.167 5.563 5.558 -11.121 5.2 5.196 -10.396 2 O 17 -0.1815 0.9418 0.2829 0.9777 0.142 0.1545 -0.1053 -0.3047 0.9466 -0.1056 -0.0999 0.2055 -18.08 -17.112 35.192 -6.451 -6.106 12.557 -6.031 -5.708 11.739 3 B 11 0.2662 0.9572 0.1134 0.9203 -0.2174 -0.3251 0.2866 -0.1909 0.9388 -0.0444 -0.0417 0.0861 -5.959 -5.601 11.56 -2.126 -1.999 4.125 -1.988 -1.868 3.856 4 C 13 0.7839 -0.5464 -0.295 0.5525 0.8306 -0.0703 0.2834 -0.1079 0.9529 -0.0455 -0.0429 0.0884 -6.103 -5.76 11.863 -2.178 -2.055 4.233 -2.036 -1.921 3.957 5 C 13 0.0607 -0.3422 0.9377 0.8177 -0.5217 -0.2433 0.5724 0.7815 0.2482 -0.0473 0.0204 0.0269 -6.349 2.734 3.614 -2.265 0.976 1.29 -2.118 0.912 1.206 6 C 13 0.1112 -0.1865 0.9761 0.0742 0.981 0.179 0.991 -0.0525 -0.1229 -0.0463 0.0216 0.0247 -6.212 2.898 3.314 -2.217 1.034 1.183 -2.072 0.967 1.105 7 C 13 0.1748 -0.1276 0.9763 0.9464 0.2953 -0.1309 -0.2716 0.9469 0.1723 -0.0447 0.0197 0.0249 -5.993 2.647 3.346 -2.138 0.944 1.194 -1.999 0.883 1.116 8 C 13 0.972 -0.1674 -0.1649 0.1836 0.979 0.0885 0.1466 -0.1163 0.9823 -0.0414 -0.0363 0.0777 -5.561 -4.87 10.431 -1.984 -1.738 3.722 -1.855 -1.624 3.479 9 C 13 0.1726 -0.1002 0.9799 0.908 -0.3693 -0.1977 0.3817 0.9239 0.0273 -0.0496 0.0209 0.0287 -6.652 2.807 3.845 -2.374 1.002 1.372 -2.219 0.936 1.283 10 C 13 0.9741 0.0501 -0.2207 -0.0233 0.9922 0.1222 0.2251 -0.1139 0.9677 -0.0586 -0.0526 0.1112 -2.261 -2.027 4.288 -0.807 -0.723 1.53 -0.754 -0.676 1.43 11 N 14 0.7079 0.0024 0.7063 -0.679 -0.2731 0.6815 -0.1945 0.962 0.1917 -0.0024 -0.0023 0.0046 -1.255 -1.205 2.461 -0.448 -0.43 0.878 -0.419 -0.402 0.821 12 H 1 0.9787 -0.1191 -0.1674 0.1517 -0.131 0.9797 0.1386 0.9842 0.1101 -0.0057 -5.0E-4 0.0062 -3.023 -0.269 3.292 -1.079 -0.096 1.175 -1.008 -0.09 1.098 13 H 1 0.8873 -0.4138 -0.2035 0.1744 -0.1074 0.9788 0.4269 0.904 0.0232 -0.0021 -0.0018 0.0038 -1.098 -0.948 2.046 -0.392 -0.338 0.73 -0.366 -0.316 0.682 14 H 1 0.2192 -0.2448 0.9445 0.4851 0.8673 0.1122 0.8466 -0.4335 -0.3089 -0.0489 0.0206 0.0283 -6.568 2.764 3.804 -2.344 0.986 1.357 -2.191 0.922 1.269 15 C 13 0.6517 0.7563 0.057 0.73 -0.6051 -0.3178 0.2059 -0.2487 0.9465 -0.0411 -0.036 0.077 -5.511 -4.827 10.338 -1.966 -1.722 3.689 -1.838 -1.61 3.448 16 C 13 0.2124 -0.23 0.9497 0.9145 0.3893 -0.1102 -0.3444 0.8919 0.293 -0.0438 0.0193 0.0244 -5.871 2.594 3.277 -2.095 0.926 1.169 -1.958 0.865 1.093 17 C 13 0.7725 0.6336 -0.0421 -0.594 0.7446 0.3045 0.2243 -0.2103 0.9516 -0.0592 -0.0531 0.1124 -2.284 -2.05 4.334 -0.815 -0.731 1.547 -0.762 -0.684 1.446 18 N 14 0.6397 0.0633 0.766 0.6403 0.5075 -0.5766 -0.4253 0.8593 0.2841 -0.0023 -0.0022 0.0045 -1.237 -1.183 2.421 -0.442 -0.422 0.864 -0.413 -0.395 0.807 19 H 1 0.4305 0.9003 0.0642 0.2568 -0.1903 0.9475 0.8653 -0.3914 -0.3131 -0.002 -0.0018 0.0038 -1.086 -0.936 2.021 -0.387 -0.334 0.721 -0.362 -0.312 0.674 20 H 1 0.6882 0.7246 0.036 0.2037 -0.2406 0.949 0.6964 -0.6458 -0.3132 -0.0056 -5.0E-4 0.0061 -2.996 -0.271 3.267 -1.069 -0.097 1.166 -0.999 -0.09 1.09 21 H 1 -0.4007 0.8111 0.426 0.907 0.2854 0.3096 -0.1295 -0.5105 0.8501 -0.0045 -0.0038 0.0083 -0.606 -0.511 1.117 -0.216 -0.182 0.399 -0.202 -0.17 0.373 22 C 13 -0.3427 0.8983 0.2749 0.9094 0.2439 0.3369 -0.2356 -0.3654 0.9005 -0.0021 -1.0E-4 0.0022 -1.098 -0.051 1.149 -0.392 -0.018 0.41 -0.366 -0.017 0.383 23 H 1 0.7662 -0.6242 0.1528 0.6104 0.7813 0.1306 -0.2009 -0.0068 0.9796 -0.0014 -8.0E-4 0.0022 -0.725 -0.427 1.152 -0.259 -0.152 0.411 -0.242 -0.142 0.384 24 H 1 -0.3275 0.8291 0.4531 0.8188 0.0097 0.5741 -0.4716 -0.559 0.682 -0.0014 -3.0E-4 0.0016 -0.182 -0.034 0.216 -0.065 -0.012 0.077 -0.061 -0.011 0.072 25 C 13 -0.1704 0.6364 0.7523 0.9842 0.0728 0.1613 0.0479 0.7679 -0.6387 -0.0019 -9.0E-4 0.0028 -1.016 -0.484 1.501 -0.363 -0.173 0.536 -0.339 -0.162 0.501 26 H 1 -0.3675 0.8575 0.36 0.8923 0.4342 -0.1233 0.262 -0.276 0.9248 -0.0018 -0.001 0.0028 -0.244 -0.129 0.372 -0.087 -0.046 0.133 -0.081 -0.043 0.124 27 C 13 0.1055 0.7955 0.5966 0.9062 0.1701 -0.387 0.4094 -0.5815 0.703 -0.0031 -0.0028 0.0059 0.223 0.204 -0.427 0.08 0.073 -0.152 0.074 0.068 -0.142 28 O 17 0.782 -0.542 -0.3078 0.623 0.6638 0.4138 -0.0199 -0.5153 0.8568 -0.0065 -0.0055 0.0121 0.473 0.399 -0.872 0.169 0.142 -0.311 0.158 0.133 -0.291 29 O 17 0.7192 -0.0179 -0.6946 0.3924 0.8354 0.3848 0.5733 -0.5493 0.6079 -0.0018 -0.0011 0.0029 -0.242 -0.151 0.393 -0.086 -0.054 0.14 -0.081 -0.05 0.131 30 C 13 -0.1546 0.8702 0.4679 0.8045 0.3858 -0.4517 0.5735 -0.3066 0.7596 -9.0E-4 -8.0E-4 0.0017 -0.491 -0.417 0.907 -0.175 -0.149 0.324 -0.164 -0.139 0.303 31 H 1 0.2277 0.8284 0.5117 0.6992 0.2266 -0.6781 0.6777 -0.5122 0.5276 -0.0013 -0.001 0.0022 -0.67 -0.522 1.192 -0.239 -0.186 0.425 -0.223 -0.174 0.398 32 H 1 -0.3121 0.7703 0.5562 0.681 0.5895 -0.4343 0.6624 -0.2432 0.7085 -0.0024 -0.0015 0.0039 -1.263 -0.815 2.078 -0.451 -0.291 0.741 -0.421 -0.272 0.693 33 H 1 0.8955 0.3867 -0.2203 -0.3628 0.921 0.142 0.2578 -0.0472 0.965 -0.0696 -0.0652 0.1348 -9.338 -8.747 18.085 -3.332 -3.121 6.453 -3.115 -2.918 6.032 34 C 13 0.7829 -0.2162 -0.5833 0.1374 0.9746 -0.1768 0.6067 0.0583 0.7928 -0.0262 -0.0198 0.046 -3.513 -2.656 6.169 -1.253 -0.948 2.201 -1.172 -0.886 2.058 35 C 13 0.4721 0.646 -0.5998 -0.5951 0.7355 0.3239 0.6504 0.204 0.7316 -0.0203 -0.0121 0.0324 -2.723 -1.629 4.352 -0.972 -0.581 1.553 -0.908 -0.543 1.452 36 C 13 -0.5628 0.4355 0.7026 0.5581 -0.4269 0.7116 0.6098 0.7926 -0.0028 -0.0044 -0.0022 0.0066 -2.372 -1.148 3.52 -0.846 -0.41 1.256 -0.791 -0.383 1.174 37 H 1 -0.0323 -0.7006 0.7128 0.207 0.6931 0.6905 0.9778 -0.1699 -0.1226 -0.0038 -0.002 0.0057 -2.003 -1.042 3.045 -0.715 -0.372 1.086 -0.668 -0.348 1.016 38 H 1 0.3359 0.9358 -0.1068 0.9004 -0.3523 -0.2552 0.2764 0.0105 0.961 -0.1853 -0.1798 0.3651 -7.147 -6.934 14.081 -2.55 -2.474 5.025 -2.384 -2.313 4.697 39 N 14 0.9519 0.0782 -0.2964 0.2774 0.1913 0.9415 -0.1303 0.9784 -0.1604 -0.0139 -0.0082 0.022 -7.395 -4.353 11.747 -2.639 -1.553 4.192 -2.467 -1.452 3.919 40 H 1 0.8541 -0.4002 -0.3323 0.3858 0.9158 -0.1113 0.3488 -0.0332 0.9366 -0.1756 -0.1695 0.3451 -6.773 -6.536 13.309 -2.417 -2.332 4.749 -2.259 -2.18 4.439 41 N 14 1.71741672e+00 3.20280113e-01 -5.46401235e-01 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 41 42 6 8 5 6 6 6 6 6 6 6 7 1 1 1 6 6 6 7 1 1 1 6 1 1 6 1 6 8 8 6 1 1 1 6 6 6 1 1 7 1 7 1 0.032249067 0.010240663 0.004829383 -0.031486393 -0.011598024 -0.005263927 -0.023948864 -0.007416900 0.022893746 -0.005152995 -0.018524077 0.001662704 -0.016911766 0.011392382 -0.006785483 0.003178645 0.019936740 -0.000125204 0.013078429 -0.010764709 0.006192908 0.002808113 -0.007019444 0.001349464 -0.008935144 0.000060359 -0.001468756 0.007159842 0.010801703 -0.000103600 0.002386866 -0.015957905 0.001739426 -0.000571763 0.000601858 -0.000239485 -0.000300158 -0.001155698 0.000072588 0.001174293 -0.000848996 0.000223874 0.010377940 -0.003124925 0.003145166 -0.005777070 -0.005114484 0.000181784 -0.001668142 0.006523389 -0.001868624 -0.006441480 0.011484537 -0.005667544 -0.000071780 -0.000892314 0.000201774 0.000398768 0.001312311 -0.000332998 -0.000891687 0.000686870 -0.000377265 -0.001094626 -0.000896724 -0.001028719 0.000161408 0.000398247 0.000957911 0.000195989 0.000433246 0.000773099 0.000881551 -0.000366500 -0.000222250 -0.000152717 0.000701956 0.000940026 -0.000604937 -0.002134589 0.005225669 0.000019179 0.000078697 -0.003137293 0.001175108 0.001537862 -0.004214497 0.000223131 0.000418932 0.000855465 -0.000145185 -0.000556635 -0.001079602 -0.000341431 0.000174864 0.000436911 -0.000021706 -0.000449701 0.001252394 0.027413074 -0.001640312 -0.123329688 0.009023087 -0.009795664 -0.017612398 0.002007435 0.008681303 -0.020041142 0.000694582 0.000871848 0.001415951 0.001070325 0.000059363 0.001424215 0.005495848 -0.038459350 0.075069006 0.003084523 0.009197792 -0.004570455 -0.029134302 0.048409337 0.069048835 0.009394944 -0.007287309 -0.002423368 0.123329688 0.017467805 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7758 0.7769 0.7793 0.7792 0.7794 0.7797 0.7797 0.7797 0.7795 0.7795 0.7792 0.7791 0.7791 0.7793 0.7797 0.7798 0.7798 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 open 1 1 1 -1163.88949317850 -1163.88949372320 -0.000000544697 -1163.88949375884 -0.000000035641 -1163.88949376028 -0.000000001441 -1163.88949376161 -0.000000001331 -1163.88949376171 -0.000000000097 -1163.88949376175 -0.000000000044 -1163.88949376 7 0.7797 1.152315894829e+03 -7.376765670022e+03 2.726335334146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572410658 LenY= 1572189288 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7797 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 41 42 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01784 0.05399 0.04150 0.01794 0.01948 -0.03385 -0.03323 -0.01797 0.02068 -0.01742 0.02471 0.00084 -0.00165 0.00080 -0.01669 0.01966 -0.01706 0.02338 0.00080 0.00077 -0.00156 0.00118 -0.00007 -0.00008 0.00110 0.00000 0.00097 0.00224 0.00281 -0.00013 0.00008 -0.00000 0.00003 -0.03264 -0.00143 -0.00101 -0.00032 -0.00034 0.02462 -0.00132 0.02502 -0.00133 -20.05282 -32.72925 59.53057 20.16735 21.89451 -38.05147 -37.36202 -20.20658 23.24665 -19.58223 7.98242 3.75293 -7.36745 3.59041 -18.75799 22.10705 -19.17418 7.55351 3.56829 3.44570 -6.99262 1.33021 -0.31201 -0.34637 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0.62999 0.63611 0.64153 0.65014 0.65634 0.66386 0.66744 0.68104 0.68429 0.69038 0.70082 0.70555 0.71593 0.72069 0.72265 0.72816 0.73075 0.73303 0.73782 0.74079 0.74649 0.75268 0.75865 0.76088 0.76775 0.76829 0.77829 0.78185 0.78753 0.79160 0.79870 0.79976 0.80477 0.81009 0.81527 0.82392 0.82506 0.83178 0.83699 0.84664 0.85491 0.85871 0.86417 0.87627 0.88252 0.89310 0.90039 0.90828 0.91227 0.92433 0.93684 0.94620 0.95078 0.97019 0.98228 0.98653 0.99361 1.01188 1.01826 1.03175 1.03394 1.04799 1.05519 1.06257 1.08854 1.10644 1.11786 1.13015 1.14063 1.14719 1.15528 1.15933 1.17393 1.18978 1.19995 1.20811 1.21379 1.22546 1.23251 1.24076 1.24995 1.26492 1.26840 1.28646 1.29344 1.30292 1.31558 1.31688 1.32774 1.33112 1.34441 1.34686 1.34979 1.35268 1.35731 1.37050 1.37573 1.38147 1.38592 1.39539 1.40529 1.41873 1.42405 1.44182 1.44488 1.45643 1.46220 1.46632 1.46854 1.50964 1.52619 1.53579 1.55399 1.58394 1.58684 1.60293 1.61179 1.62420 1.63896 1.66445 1.67650 1.68494 1.70766 1.72519 1.74029 1.75247 1.75648 1.77424 1.78332 1.78751 1.79527 1.80128 1.80834 1.81691 1.83043 1.83481 1.83902 1.84858 1.85242 1.85691 1.86267 1.86389 1.86562 1.86948 1.88044 1.88381 1.89170 1.89833 1.90259 1.90981 1.91475 1.93552 1.94415 1.95087 1.96202 1.97347 1.99056 1.99097 2.00794 2.01883 2.01909 2.02224 2.02822 2.03116 2.03643 2.04220 2.04777 2.05489 2.06021 2.06821 2.08780 2.10410 2.11851 2.12659 2.13924 2.14327 2.14875 2.15313 2.17227 2.18232 2.19453 2.21441 2.22215 2.22877 2.23713 2.25133 2.26165 2.27909 2.29452 2.30449 2.33317 2.33798 2.34807 2.35158 2.36580 2.37325 2.38135 2.39403 2.41252 2.42578 2.45260 2.45574 2.45978 2.47404 2.48466 2.48636 2.49262 2.51173 2.51903 2.52919 2.54238 2.55177 2.55786 2.56382 2.57647 2.58617 2.59909 2.62839 2.66821 2.68233 2.69069 2.69723 2.70209 2.73648 2.74608 2.75632 2.75776 2.78683 2.79797 2.80905 2.81094 2.82059 2.82894 2.83267 2.83736 2.83885 2.86771 2.87999 2.88596 2.90416 2.91071 2.91289 2.91700 2.93997 2.95630 2.98251 2.99969 3.00609 3.01960 3.05607 3.07341 3.07519 3.08644 3.12136 3.12848 3.15646 3.16946 3.19595 3.20371 3.21796 3.22937 3.25867 3.27237 3.32520 3.39221 3.40102 3.49282 3.49630 3.49722 3.55224 3.61711 3.67753 3.72703 3.76680 3.77026 3.77251 3.78983 2-A. 2.42247255e+00 -2.92527642e-01 -4.53726112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1573 -0.7435 -1.1533 6.3084 -132.2593 -131.9368 -151.7926 -3.6526 -8.9787 -4.7177 6.4036 6.7261 -13.1297 -3.6526 -8.9787 -4.7177 178.2185 -6.3030 25.3552 -12.1789 10.0606 -6.6473 13.5372 -3.3133 -14.8071 -5.7033 -4093.8517 -3044.0689 -1876.0950 -42.2580 -94.3607 -4.0311 -39.0631 20.2476 -3.8686 -1133.3823 -964.5898 -932.0484 -14.5014 -43.8610 -2.8228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1163.8894938 0.779714 0. 0.750736 6.689E-9 4.359E-6 4.34688,5.3814118,-9.7282918,-0.3752104,8.00386,-0.519637 C01 [X(C18H16B1N4O3)] -2.3722849 -0.3968612 -0.6120282 -0.000017986 0.000001036 -0.000002103 0.000001566 0.000003489 0.000010788 0.000002805 0.000000725 0.000000158 0.000001553 0.000003443 -0.000002142 0.000000511 -0.000010521 -0.000004406 0.000004598 -0.000002609 0.000012595 0.000001163 -0.000001489 -0.000002400 -0.000004206 0.000007660 -0.000003810 0.000005830 -0.000001304 0.000002665 -0.000006983 -0.000008775 -0.000000779 -0.000000431 0.000013108 0.000001857 -0.000001045 0.000000762 0.000000340 -0.000001994 0.000000693 -0.000000343 -0.000000336 0.000001048 -0.000000138 -0.000003549 0.000003370 0.000009183 0.000002496 0.000001167 -0.000004420 0.000000464 -0.000001962 0.000002253 0.000001419 -0.000000452 -0.000003334 0.000000269 0.000001602 -0.000000675 0.000002374 -0.000001110 -0.000004016 0.000000921 0.000000454 -0.000000982 -0.000000575 0.000000270 -0.000011693 0.000008786 0.000001756 0.000010559 -0.000000174 -0.000000345 0.000000005 0.000004655 -0.000002617 -0.000012875 -0.000000758 0.000003011 -0.000002066 0.000000943 -0.000001525 0.000012070 -0.000002086 0.000002316 -0.000008076 0.000000569 -0.000000902 -0.000001751 0.000002894 -0.000000450 -0.000000094 0.000002190 -0.000002940 -0.000000099 -0.000000441 0.000001533 0.000001019 -0.000001911 -0.000001868 -0.000001866 0.000003785 0.000005144 0.000001778 -0.000000999 -0.000004609 -0.000003100 -0.000000461 -0.000002426 0.000000247 -0.000001696 0.000000608 0.000004142 0.000000121 -0.000001592 -0.000000364 -0.000004134 -0.000001153 0.000001077 0.000000586 -0.000000412 0.000002405 -0.000001252 -0.000003794 -0.000000022 0.000000516 -0.000000338 -0.000001588 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:2.6085,.6742,-.3588;3.735,1.0857,-.1088;-.1262,-.2954,-.8893;2.2466,-.7485,-.1058;1.5699,1.5942,-.9026;.2472,1.1618,-1.1697;.9442,-1.2473,-.3498;1.906,2.9331,-1.1323;.9359,3.798,-1.6137;-.3505,3.2893,-1.8534;-.6937,2.0297,-1.6458;2.9265,3.2609,-.9215;1.1534,4.8498,-1.8061;-1.1345,3.9542,-2.2342;1.5606,-3.3407,.4146;2.8752,-2.9264,.6831;3.2185,-1.6117,.4143;.6286,-2.548,-.084;4.2211,-1.2205,.601;1.2646,-4.3756,.621;3.5985,-3.633,1.0934;1.3178,.6576,2.6471;2.2181,1.275,2.6283;1.4034,-.3758,2.994;.1405,1.1266,2.233;.0134,2.1445,1.8584;-1.0615,.2576,2.239;-2.1386,.9187,1.7843;-1.1022,-.8913,2.603;-3.3504,.1914,1.7654;-3.6892,-.033,2.7882;-4.0863,.8261,1.2583;-3.232,-.7599,1.2274;-1.5588,-.7943,-1.128;-3.3571,-2.1081,-1.2298;-3.7202,-.8666,-1.671;-3.9412,-3.0171,-1.1288;-4.6779,-.4987,-2.0249;-2.5977,-.0783,-1.5967;-2.4242,.9138,-1.8158;-2.0253,-2.0357,-.9013;-1.3569,-2.7253,-.522; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 120 C1[X(C18H16BN4O3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:2.6085,.6742,-.3588;3.735,1.0857,-.1088;-.1262,-.2954,-.8893;2.2466,-.7485,-.1058;1.5699,1.5942,-.9026;.2472,1.1618,-1.1697;.9442,-1.2473,-.3498;1.906,2.9331,-1.1323;.9359,3.798,-1.6137;-.3505,3.2893,-1.8534;-.6937,2.0297,-1.6458;2.9265,3.2609,-.9215;1.1534,4.8498,-1.8061;-1.1345,3.9542,-2.2342;1.5606,-3.3407,.4146;2.8752,-2.9264,.6831;3.2185,-1.6117,.4143;.6286,-2.548,-.084;4.2211,-1.2205,.601;1.2646,-4.3756,.621;3.5985,-3.633,1.0934;1.3178,.6576,2.6471;2.2181,1.275,2.6283;1.4034,-.3758,2.994;.1405,1.1266,2.233;.0134,2.1445,1.8584;-1.0615,.2576,2.239;-2.1386,.9187,1.7843;-1.1022,-.8913,2.603;-3.3504,.1914,1.7654;-3.6892,-.033,2.7882;-4.0863,.8261,1.2583;-3.232,-.7599,1.2274;-1.5588,-.7943,-1.128;-3.3571,-2.1081,-1.2298;-3.7202,-.8666,-1.671;-3.9412,-3.0171,-1.1288;-4.6779,-.4987,-2.0249;-2.5977,-.0783,-1.5967;-2.4242,.9138,-1.8158;-2.0253,-2.0357,-.9013;-1.3569,-2.7253,-.522; coments Redundant internal coordinates found in file. (old form). 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 41 42 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_adduct_COOMe_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 15 15 15 16 16 17 22 22 22 25 25 27 27 28 30 30 30 32 34 34 35 35 35 36 36 39 41 2 4 5 23 6 7 34 7 17 6 8 26 11 26 18 9 12 10 13 11 14 26 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 32 33 40 39 41 36 37 41 38 39 40 42 1.225 1.4897 1.4902 3.0718 1.5303 1.5307 1.5356 1.4158 1.4001 1.4169 1.3995 3.217 1.3657 3.1921 1.3646 1.386 1.0923 1.4039 1.0912 1.3219 1.0962 3.5766 1.4043 1.3212 1.096 1.3851 1.0912 1.0924 1.0918 1.0934 1.3332 1.0921 1.4833 1.3431 1.2058 1.4134 1.1006 1.0961 1.0993 3.4957 1.3459 1.3454 1.3666 1.0852 1.3736 1.0853 1.3737 1.0307 1.0325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 4 4 5 6 6 7 1 1 7 1 1 1 6 8 3 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 10 16 16 18 15 15 17 4 4 16 7 23 23 24 1 22 22 26 5 5 6 11 25 25 28 27 28 28 28 31 31 32 30 3 3 39 36 36 37 35 35 38 34 34 36 32 34 34 35 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 25 25 25 26 26 26 26 27 27 27 28 30 30 30 30 30 30 32 34 34 34 35 35 35 36 36 36 39 39 39 40 41 41 41 4 5 23 5 23 23 7 34 34 7 17 17 6 8 26 8 26 5 11 26 11 4 18 18 9 12 12 10 13 13 11 14 14 10 26 18 20 20 17 21 21 16 19 19 15 24 25 25 22 26 27 27 11 25 25 25 28 29 29 30 31 32 33 32 33 33 40 39 41 41 37 41 41 38 39 39 36 40 40 39 35 42 42 120.6305 120.5324 81.5325 118.8307 89.468 98.368 119.084 120.5675 120.344 122.0518 118.899 119.0371 122.073 118.8868 97.4481 119.0288 95.3595 118.9378 120.0593 95.8233 120.9913 119.0108 119.9766 120.997 119.0702 118.6749 122.2545 118.3321 121.5535 120.1144 123.7996 119.6589 116.5414 118.7778 94.1288 123.7452 119.6972 116.5576 118.3536 120.0914 121.555 119.0309 118.6769 122.2905 118.8338 118.3807 121.5882 120.0146 90.6291 122.4987 120.5441 116.9456 41.3461 94.5074 91.7131 109.2164 111.1077 125.9327 122.9588 116.0306 110.8785 106.4926 111.0643 109.9618 108.1518 110.3004 95.865 126.9676 126.655 106.3763 130.3902 106.6769 122.9329 130.3695 106.6635 122.967 110.1356 117.1431 132.7178 73.0757 110.1473 116.9794 132.8697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2 2 5 5 23 23 2 2 2 4 4 4 23 23 23 2 4 5 7 7 7 34 34 34 6 6 34 34 6 6 7 7 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 26 26 1 1 8 8 3 5 3 3 4 5 5 12 12 8 8 13 13 9 9 14 14 10 10 18 18 20 20 16 20 15 15 21 21 24 25 23 23 24 24 22 22 22 27 27 27 22 22 26 26 25 29 27 27 27 28 31 33 30 3 3 41 41 3 3 39 39 37 37 41 41 36 36 37 37 35 35 38 38 34 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 27 27 28 28 28 30 30 30 32 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 39 39 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 23 23 23 6 6 6 6 6 6 7 7 7 7 34 34 34 34 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 8 8 26 26 26 26 11 11 26 18 18 9 9 9 9 10 10 10 10 11 11 11 11 26 26 16 16 16 16 18 18 17 17 17 17 23 23 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 30 30 30 32 32 32 40 39 39 39 39 41 41 41 41 36 36 36 36 41 41 41 41 39 39 39 39 40 40 7 17 7 17 7 17 6 8 26 6 8 26 6 8 26 22 22 22 5 11 26 5 11 26 4 18 4 18 39 41 39 41 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 9 12 11 25 11 25 10 10 25 15 15 10 13 10 13 11 14 11 14 6 26 6 26 5 25 17 21 17 21 7 7 4 19 4 19 1 1 26 27 26 27 5 6 11 5 6 11 28 29 28 29 30 30 31 32 33 40 40 40 39 36 40 36 40 35 42 35 42 38 39 38 39 34 42 34 42 34 40 34 40 32 32 178.2775 -0.4474 -0.8149 -179.5398 98.4511 -80.2738 -178.2803 0.4795 -99.8736 0.813 179.5728 79.2197 -93.2157 85.544 -14.8091 -163.0835 -41.9845 77.098 -0.9413 -179.7175 -80.6697 178.2916 -0.4846 98.5631 0.94 179.5147 -178.2946 0.2801 0.8661 -178.7067 -179.9108 0.5165 -0.0608 -178.6204 178.6623 0.1027 178.3471 -1.1916 -0.4168 -179.9555 0.0645 178.829 -178.6935 0.0709 -178.7706 1.0156 0.0275 179.8137 -77.2068 102.5794 -150.9796 -36.7626 88.9148 -156.8682 178.6428 -0.1079 21.5176 -178.21 0.3358 -0.0848 179.9368 -179.863 0.1586 0.0494 179.9951 -179.9718 -0.0261 0.048 61.1353 -179.8992 -118.8119 -86.2249 -160.5529 0.1509 -179.8571 -179.8659 0.1261 -0.4702 179.5461 0.3007 179.8219 -179.6912 -0.1699 97.0821 -81.441 -0.1521 178.5678 -178.6515 0.0684 71.7683 97.1964 111.4127 -106.995 -81.5669 -67.3506 -179.9132 0.4158 -1.1243 179.2047 -179.0514 0.6311 67.2553 -173.1412 -53.0239 62.6783 -177.1247 -57.9312 57.3844 -179.843 -0.4369 -0.2003 179.2058 179.8377 0.4409 0.1935 -179.2033 -0.0674 179.962 179.9602 -0.0104 -0.1144 179.1522 179.9106 -0.8228 0.1319 -179.1488 -179.8414 0.8779 -102.2205 77.0205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00047 0.00048 0.00121 0.00264 0.00304 0.00383 0.00533 0.00618 0.00785 0.00867 0.00901 0.01048 0.01200 0.01297 0.01345 0.01418 0.01503 0.01571 0.01673 0.01707 0.01765 0.01872 0.02023 0.02077 0.02213 0.02274 0.02356 0.02465 0.02516 0.02660 0.02805 0.02926 0.02999 0.03050 0.03134 0.03419 0.03952 0.04143 0.05328 0.05386 0.05710 0.06684 0.07015 0.08012 0.09263 0.09687 0.09800 0.10136 0.10434 0.10532 0.10591 0.10866 0.11332 0.11464 0.11631 0.12854 0.13183 0.13290 0.13467 0.13702 0.14003 0.15752 0.16201 0.16579 0.17222 0.18663 0.19520 0.19915 0.20718 0.21265 0.21729 0.23075 0.23492 0.23636 0.24535 0.25470 0.25669 0.26484 0.26871 0.29514 0.29648 0.32198 0.33198 0.34123 0.34326 0.34740 0.35042 0.35299 0.35410 0.35486 0.35964 0.36456 0.36621 0.36706 0.36739 0.36890 0.37276 0.38348 0.38359 0.38562 0.38797 0.39543 0.40650 0.42266 0.42629 0.44461 0.44490 0.45533 0.45981 0.46742 0.47638 0.48715 0.51090 0.51988 0.57352 0.57937 0.58390 0.61356 0.81276 0.91999 Angle between quadratic step and forces= 63.49 degrees. 1 2 0.00099350 0.00000039 0.00000030 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.31498 2.81509 2.81616 5.80493 2.89177 2.89257 2.90189 2.67542 2.64574 2.67756 2.64458 6.07920 2.58077 6.03226 2.57871 2.61907 2.06420 2.65305 2.06203 2.49808 2.07161 6.75886 2.65370 2.49676 2.07115 2.61749 2.06204 2.06424 2.06326 2.06631 2.51935 2.06378 2.80295 2.53814 2.27862 2.67096 2.07986 2.07131 2.07737 6.60598 2.54347 2.54249 2.58255 2.05078 2.59580 2.05084 2.59594 1.94774 1.95118 2.10540 2.10369 1.42301 2.07399 1.56151 1.71685 2.07841 2.10430 2.10040 2.13021 2.07518 2.07759 2.13058 2.07497 1.70079 2.07744 1.66434 2.07586 2.09543 1.67243 2.11170 2.07713 2.09399 2.11180 2.07817 2.07127 2.13374 2.06529 2.12151 2.09639 2.16071 2.08844 2.03403 2.07306 1.64286 2.15976 2.08911 2.03431 2.06566 2.09599 2.12153 2.07748 2.07130 2.13437 2.07404 2.06613 2.12211 2.09465 1.58178 2.13801 2.10389 2.04109 0.72163 1.64946 1.60070 1.90619 1.93919 2.19794 2.14604 2.02512 1.93519 1.85865 1.93844 1.91920 1.88760 1.92511 1.67316 2.21600 2.21055 1.85662 2.27574 1.86186 2.14558 2.27538 1.86163 2.14618 1.92223 2.04453 2.31636 1.27541 1.92243 2.04168 2.31901 3.11153 -0.00781 -0.01422 -3.13356 1.71830 -1.40104 -3.11158 0.00837 -1.74312 0.01419 3.13414 1.38265 -1.62692 1.49302 -0.25847 -2.84634 -0.73277 1.34561 -0.01643 -3.13666 -1.40795 3.11178 -0.00846 1.72025 0.01641 3.13312 -3.11183 0.00489 0.01512 -3.11902 -3.14004 0.00901 -0.00106 -3.11751 3.11825 0.00179 3.11274 -0.02080 -0.00727 -3.14082 0.00113 3.12115 -3.11879 0.00124 -3.12014 0.01773 0.00048 3.13834 -1.34751 1.79035 -2.63509 -0.64163 1.55186 -2.73787 3.11790 -0.00188 0.37555 -3.11035 0.00586 -0.00148 3.14049 -3.13920 0.00277 0.00086 3.14151 -3.14110 -0.00046 0.00084 1.06701 -3.13983 -2.07366 -1.50491 -2.80218 0.00263 -3.13910 -3.13925 0.00220 -0.00821 3.13367 0.00525 3.13848 -3.13620 -0.00297 1.69440 -1.42141 -0.00265 3.11660 -3.11806 0.00119 1.25259 1.69640 1.94452 -1.86741 -1.42361 -1.17549 -3.14008 0.00726 -0.01962 3.12771 -3.12504 0.01101 1.17383 -3.02188 -0.92544 1.09394 -3.09141 -1.01109 1.00155 -3.13885 -0.00763 -0.00350 3.12773 3.13876 0.00769 0.00338 -3.12769 -0.00118 3.14093 3.14090 -0.00018 -0.00200 3.12680 3.14003 -0.01436 0.00230 -3.12674 -3.13882 0.01532 -1.78409 1.34426 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-2.6772,-.2448,-.3807;-3.8733,-.3248,-.1285;.2177,-.0506,-.9117;-2.0312,1.0822,-.5827;-1.8386,-1.4734,-.4707;-.4459,-1.4168,-.725;-.6451,1.2117,-.84;-2.4426,-2.7202,-.2722;-1.6614,-3.8636,-.3295;-.2889,-3.7206,-.5878;.3059,-2.5556,-.7794;-3.516,-2.7569,-.0735;-2.0898,-4.8559,-.1799;.3493,-4.6105,-.6377;-.8304,3.516,-.8923;-2.2115,3.4749,-.6418;-2.8158,2.238,-.4888;-.0706,2.4399,-.994;-3.8845,2.1313,-.2894;-.3293,4.483,-1.0148;-2.7826,4.402,-.5717;-1.5184,.5823,2.5646;-2.5278,.1769,2.6584;-1.3953,1.6684,2.5335;-.4535,-.2128,2.4595;-.5318,-1.3021,2.4639;.9044,.3628,2.3015;1.8323,-.6042,2.2121;1.1748,1.5372,2.2611;3.1705,-.1693,2.0793;3.5131,.3317,2.9975;3.7726,-1.0667,1.8958;3.2752,.5376,1.244;1.7309,.0565,-1.1502;3.7691,.8914,-1.4949;3.8762,-.4704,-1.4528;4.5286,1.6522,-1.6432;4.746,-1.1107,-1.5589;2.6103,-.9587,-1.2382;2.2384,-1.9137,-1.1289;2.4415,1.1884,-1.3048;1.9215,2.0789,-1.2522; 0.2632816 0.2200778 0.1748467 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 469 469 469 469 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1163.88949376174 -1163.88949376 1 0.7797 1.152315898354e+03 -7.376765676912e+03 2.726335337510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572410658 LenY= 1572189288 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7797 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12671 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 3.95D+02 8.58D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 6.85D+01 1.76D+00. 126 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 1.97D+00 2.17D-01. 126 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 5.37D-02 5.16D-02. 126 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 7.11D-04 3.35D-03. 126 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 5.94D-06 2.22D-04. 126 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 4.82D-08 1.61D-05. 98 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 4.02D-10 1.32D-06. 30 vectors produced by pass 8 Test12= 6.40D-14 1.00D-09 XBig12= 3.64D-12 1.22D-07. 3 vectors produced by pass 9 Test12= 6.40D-14 1.00D-09 XBig12= 3.53D-14 1.56D-08. 1 vectors produced by pass 10 Test12= 6.40D-14 1.00D-09 XBig12= 3.96D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1014 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.175 -4.869 302.998 -29.424 -7.472 131.395 350.860 -7.153 341.896 -33.716 -8.238 155.450 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 41 42 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01784 0.05399 0.04150 0.01794 0.01948 -0.03385 -0.03323 -0.01797 0.02068 -0.01742 0.02471 0.00084 -0.00165 0.00080 -0.01669 0.01966 -0.01706 0.02338 0.00080 0.00077 -0.00156 0.00118 -0.00007 -0.00008 0.00110 0.00000 0.00097 0.00224 0.00281 -0.00013 0.00008 -0.00000 0.00003 -0.03264 -0.00143 -0.00101 -0.00032 -0.00034 0.02462 -0.00132 0.02502 -0.00133 -20.05297 -32.72955 59.53047 20.16724 21.89465 -38.05145 -37.36184 -20.20671 23.24676 -19.58233 7.98243 3.75297 -7.36748 3.59043 -18.75788 22.10692 -19.17409 7.55345 3.56827 3.44568 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31 32 33 34 35 36 37 38 39 40 41 42 0.014743 -0.250238 -0.116159 -0.051370 -0.055675 0.012596 0.011593 0.025384 -0.055125 0.028902 -0.081819 -0.003397 -0.005850 0.000510 0.028981 -0.051659 0.024279 -0.077559 -0.002973 0.001341 -0.003725 -0.003915 -0.000337 -0.001262 -0.000043 -0.001315 -0.000623 -0.006441 -0.014661 0.000679 0.000206 0.000619 0.001207 0.011652 -0.005839 -0.006667 0.001386 0.002209 -0.081171 -0.002499 -0.083707 -0.001253 -0.006700 -0.282892 -0.125170 -0.057876 -0.061484 0.014941 0.014752 0.035870 -0.054711 0.033924 -0.081834 0.006470 0.006316 0.001527 0.031871 -0.053405 0.034534 -0.078732 0.006012 0.000729 0.004405 -0.004966 -0.002147 -0.000367 -0.003003 -0.001356 -0.001037 -0.009199 -0.013684 -0.001502 -0.000888 -0.001093 -0.001915 0.004544 -0.010149 -0.011314 0.000086 -0.000699 -0.092883 0.007234 -0.093928 0.006105 -0.008043 0.533130 0.241329 0.109246 0.117159 -0.027538 -0.026345 -0.061253 0.109836 -0.062827 0.163653 -0.003074 -0.000466 -0.002037 -0.060852 0.105064 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14.348 3 B 11 0.5757 0.8034 -0.152 0.796 -0.5932 -0.1208 0.1872 0.0514 0.981 -0.0594 -0.0564 0.1158 -7.968 -7.573 15.54 -2.843 -2.702 5.545 -2.658 -2.526 5.184 4 C 13 -0.6781 0.7306 0.0804 0.7112 0.6798 -0.1791 0.1855 0.0643 0.9806 -0.0636 -0.0607 0.1243 -8.529 -8.152 16.681 -3.043 -2.909 5.952 -2.845 -2.719 5.564 5 C 13 0.1671 0.0555 0.9844 0.7944 0.5837 -0.1678 -0.5839 0.8101 0.0535 -0.0288 0.0123 0.0165 -3.868 1.653 2.216 -1.38 0.59 0.791 -1.29 0.551 0.739 6 C 13 0.1497 0.0791 0.9856 0.8898 -0.4453 -0.0994 0.431 0.8919 -0.1371 -0.0275 0.0117 0.0158 -3.697 1.57 2.126 -1.319 0.56 0.759 -1.233 0.524 0.709 7 C 13 0.1779 0.0704 0.9815 0.9831 0.0309 -0.1804 -0.043 0.997 -0.0637 -0.0647 0.0283 0.0364 -8.681 3.799 4.882 -3.098 1.356 1.742 -2.896 1.267 1.628 8 C 13 0.9097 -0.3926 -0.1351 0.3752 0.9167 -0.1371 0.1777 0.0741 0.9813 -0.0618 -0.0545 0.1163 -8.288 -7.318 15.606 -2.957 -2.611 5.569 -2.765 -2.441 5.206 9 C 13 0.1774 0.0712 0.9816 0.7832 -0.6142 -0.097 0.596 0.7859 -0.1647 -0.0666 0.0285 0.0381 -8.932 3.824 5.108 -3.187 1.364 1.823 -2.979 1.275 1.704 10 C 13 0.9856 -0.0111 -0.1689 -5.0E-4 0.9976 -0.0687 0.1693 0.0678 0.9832 -0.0893 -0.083 0.1723 -3.445 -3.201 6.646 -1.229 -1.142 2.372 -1.149 -1.068 2.217 11 N 14 0.967 -0.0582 -0.248 0.2512 0.0561 0.9663 0.0423 0.9967 -0.0689 -0.0034 -0.0031 0.0065 -1.833 -1.653 3.486 -0.654 -0.59 1.244 -0.611 -0.551 1.163 12 H 1 0.9135 -0.3835 -0.1362 0.1759 0.0704 0.9819 0.3669 0.9209 -0.1318 -0.0084 -5.0E-4 0.0089 -4.499 -0.257 4.756 -1.605 -0.092 1.697 -1.501 -0.086 1.586 13 H 1 0.5917 -0.343 0.7296 -0.4896 0.5661 0.6632 0.6405 0.7496 -0.1671 -0.0022 -0.0022 0.0044 -1.197 -1.173 2.37 -0.427 -0.419 0.846 -0.399 -0.391 0.791 14 H 1 0.1783 0.0335 0.9834 0.6916 0.7066 -0.1495 -0.6999 0.7068 0.1028 -0.064 0.0274 0.0366 -8.582 3.672 4.91 -3.062 1.31 1.752 -2.863 1.225 1.638 15 C 13 0.8447 0.5082 -0.168 -0.5051 0.8607 0.0637 0.1769 0.0311 0.9837 -0.0587 -0.0518 0.1105 -7.882 -6.946 14.827 -2.812 -2.478 5.291 -2.629 -2.317 4.946 16 C 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1989 29.6877 34.6500 57.7124 61.5691 75.4611 87.4950 105.1908 108.6133 110.6698 135.4812 162.3087 165.4751 191.7936 217.2594 219.2045 230.3569 237.9309 246.9747 287.4703 298.1208 353.0974 354.0408 374.9646 380.0572 422.8451 429.7091 478.6519 484.3814 515.8269 540.2214 578.1739 583.1402 632.2856 637.9075 665.4033 685.2013 697.8234 728.4108 743.7931 758.3786 776.3214 784.5577 806.6501 831.1558 839.2078 864.7521 887.5268 890.6754 893.1005 903.7834 909.1453 939.3854 960.8564 967.9896 999.9314 1001.0787 1013.2277 1025.8481 1029.4757 1037.5193 1041.5738 1072.9939 1074.7613 1078.9343 1081.6217 1093.1157 1109.0216 1117.1937 1128.4319 1167.3402 1184.4760 1189.6346 1201.6578 1211.8399 1239.2951 1261.5699 1279.8067 1292.1116 1305.1724 1311.5929 1342.5792 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AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:2.6085,.6742,-.3588;3.735,1.0857,-.1088;-.1262,-.2954,-.8893;2.2466,-.7485,-.1058;1.5699,1.5942,-.9026;.2472,1.1618,-1.1697;.9442,-1.2473,-.3498;1.906,2.9331,-1.1323;.9359,3.798,-1.6137;-.3505,3.2893,-1.8534;-.6937,2.0297,-1.6458;2.9265,3.2609,-.9215;1.1534,4.8498,-1.8061;-1.1345,3.9542,-2.2342;1.5606,-3.3407,.4146;2.8752,-2.9264,.6831;3.2185,-1.6117,.4143;.6286,-2.548,-.084;4.2211,-1.2205,.601;1.2646,-4.3756,.621;3.5985,-3.633,1.0934;1.3178,.6576,2.6471;2.2181,1.275,2.6283;1.4034,-.3758,2.994;.1405,1.1266,2.233;.0134,2.1445,1.8584;-1.0615,.2576,2.239;-2.1386,.9187,1.7843;-1.1022,-.8913,2.603;-3.3504,.1914,1.7654;-3.6892,-.033,2.7882;-4.0863,.8261,1.2583;-3.232,-.7599,1.2274;-1.5588,-.7943,-1.128;-3.3571,-2.1081,-1.2298;-3.7202,-.8666,-1.671;-3.9412,-3.0171,-1.1288;-4.6779,-.4987,-2.0249;-2.5977,-.0783,-1.5967;-2.4242,.9138,-1.8158;-2.0253,-2.0357,-.9013;-1.3569,-2.7253,-.522; Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C18H16BN4O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:2.6085,.6742,-.3588;3.735,1.0857,-.1088;-.1262,-.2954,-.8893;2.2466,-.7485,-.1058;1.5699,1.5942,-.9026;.2472,1.1618,-1.1697;.9442,-1.2473,-.3498;1.906,2.9331,-1.1323;.9359,3.798,-1.6137;-.3505,3.2893,-1.8534;-.6937,2.0297,-1.6458;2.9265,3.2609,-.9215;1.1534,4.8498,-1.8061;-1.1345,3.9542,-2.2342;1.5606,-3.3407,.4146;2.8752,-2.9264,.6831;3.2185,-1.6117,.4143;.6286,-2.548,-.084;4.2211,-1.2205,.601;1.2646,-4.3756,.621;3.5985,-3.633,1.0934;1.3178,.6576,2.6471;2.2181,1.275,2.6283;1.4034,-.3758,2.994;.1405,1.1266,2.233;.0134,2.1445,1.8584;-1.0615,.2576,2.239;-2.1386,.9187,1.7843;-1.1022,-.8913,2.603;-3.3504,.1914,1.7654;-3.6892,-.033,2.7882;-4.0863,.8261,1.2583;-3.232,-.7599,1.2274;-1.5588,-.7943,-1.128;-3.3571,-2.1081,-1.2298;-3.7202,-.8666,-1.671;-3.9412,-3.0171,-1.1288;-4.6779,-.4987,-2.0249;-2.5977,-.0783,-1.5967;-2.4242,.9138,-1.8158;-2.0253,-2.0357,-.9013;-1.3569,-2.7253,-.522; chk=18_adduct_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 41 42 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_adduct_COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1176 A 1030 A 1030 1598 1176 91 90 2334.2635010350 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0385537491 0.000000 1.225035 0.000000 2.949647 4.174381 0.000000 1.489682 2.362085 2.539562 0.000000 1.490249 2.361454 2.539203 2.565358 0.000000 2.543799 3.646321 1.530258 2.962877 1.416905 0.000000 2.542056 3.645391 1.530682 1.415773 2.961581 2.638534 0.000000 2.488827 2.793849 3.822641 3.837169 1.399450 2.427028 4.360387 0.000000 3.758990 4.178039 4.290541 4.966074 2.400859 2.760547 5.201151 1.385952 0.000000 4.222319 4.958890 3.718871 5.109071 2.732229 2.313182 4.951526 2.395571 1.403933 0.000000 3.794447 4.781867 2.510056 4.328377 2.421870 1.365685 3.885970 2.799689 2.404859 1.321925 0.000000 2.666185 2.458811 4.686948 4.147627 2.149109 3.412632 4.957793 1.092330 2.174844 3.407018 3.891770 0.000000 4.652700 4.869750 5.380640 5.952078 3.404235 3.850616 6.272083 2.166638 1.091181 2.167705 3.374939 2.539925 0.000000 5.318388 6.037997 4.569980 6.170662 3.828344 3.292362 5.909949 3.391396 2.167015 1.096249 2.060182 4.323802 2.493888 0.000000 4.220909 4.959297 3.717457 2.731482 5.107697 4.950558 2.312308 6.470948 7.447492 7.263150 6.178049 6.872558 8.496016 8.215583 0.000000 3.757839 4.178871 4.289922 2.400188 4.965322 5.201260 2.759564 6.210395 7.365700 7.448103 6.536339 6.392189 8.344504 8.481246 1.404275 0.000000 2.489014 2.795730 3.823477 1.400066 3.837954 4.362313 2.426684 4.976909 6.211860 6.472989 5.727857 5.060796 7.137643 7.545990 2.395418 1.385118 0.000000 3.791850 4.780523 2.508462 2.420003 4.325938 3.884199 1.364594 5.724783 6.534949 6.177651 5.014255 6.302749 7.613702 7.071814 1.321228 2.403944 2.798616 0.000000 2.666785 2.461393 4.687890 2.149699 4.148798 4.960113 3.412154 5.061252 6.393929 6.874726 6.306093 4.906812 7.214840 7.968585 3.407124 2.174476 1.092351 3.890707 0.000000 5.316675 6.038282 4.567653 3.827336 6.168731 5.908049 3.291144 7.543404 8.479941 8.214752 7.071145 7.966015 9.540009 9.126549 1.096006 2.167533 3.391105 2.059546 4.323922 0.000000 4.651980 4.871268 5.379969 3.403815 5.951696 6.272387 3.849620 7.136626 8.344847 8.496819 7.615217 7.213639 9.292115 9.541456 2.167771 1.091185 2.165904 3.373979 2.539710 2.494367 0.000000 3.271382 3.690714 3.936939 3.227697 3.679887 3.996043 3.570685 4.450634 5.306837 5.473938 4.935328 4.701119 6.118274 6.380337 4.585814 4.373586 3.707802 4.267307 4.017831 5.425966 5.101424 0.000000 3.071838 3.135072 4.509462 3.401525 3.604088 4.280373 4.105340 4.121731 5.099382 5.544415 5.226395 4.128780 5.794550 6.485480 5.161183 4.676299 3.773020 4.949590 3.788066 6.071898 5.324442 1.091833 0.000000 3.714327 4.147235 4.174477 3.233921 4.369496 4.586674 3.485906 5.313015 6.234599 6.325115 5.631331 5.556698 7.100085 7.247383 3.933028 3.743268 3.387711 3.846164 3.791965 4.652815 4.363421 1.093443 1.876876 0.000000 3.607360 4.290205 3.441206 3.663484 3.477618 3.404536 3.598934 4.207820 4.750368 4.649438 4.068939 4.718885 5.585933 5.438471 5.027958 5.129126 4.503297 4.371456 4.982296 5.842649 5.992475 1.333185 2.120003 2.105090 0.000000 3.716540 4.340697 3.677317 4.149067 3.216976 3.192136 4.152997 3.626073 3.954808 3.901362 3.576633 4.178595 4.695409 4.619734 5.879361 5.940241 5.144658 5.115824 5.532588 6.753469 6.842374 2.129464 2.491883 3.094225 1.092107 0.000000 4.515666 5.404086 3.311629 4.177724 4.310528 3.761628 3.604140 5.227872 5.600689 5.142500 4.285732 5.908729 6.508270 5.803495 4.811637 5.296851 5.014161 4.015529 5.724812 5.430951 6.177720 2.446901 3.455722 2.654610 1.483258 2.204728 0.000000 5.214167 6.173371 3.559711 5.057786 4.629100 3.804901 4.330089 5.378069 5.411981 4.695793 3.884279 6.201827 6.259559 5.135307 5.805395 6.413719 6.080922 4.813099 6.813352 6.400338 7.355870 3.571970 4.451921 3.960426 2.332145 2.477733 1.343123 0.000000 4.999277 5.887345 3.674745 4.309558 5.060351 4.502171 3.610289 6.134175 6.627495 6.156475 5.172147 6.774467 7.582092 6.846785 4.228473 4.862963 4.896736 3.600143 5.696872 4.655228 5.647379 2.873539 3.964551 2.587835 2.398564 3.318898 1.205796 2.240557 0.000000 6.344601 7.383425 4.204707 5.975844 5.770197 4.743346 4.998812 6.598765 6.542024 5.629596 4.698250 7.486031 7.398660 5.921640 6.198310 7.046358 6.944556 5.172782 7.789554 6.592870 7.960216 4.773529 5.738162 4.942700 3.644146 3.890789 2.338359 1.413410 2.632131 0.000000 7.075647 8.047500 5.127126 6.642286 6.627802 5.708592 5.726292 7.448150 7.446146 6.612857 5.734831 8.269174 8.270449 6.902870 6.643450 7.476292 7.472832 5.763551 8.292552 6.935051 8.303147 5.056303 6.052420 5.108271 4.039746 4.394894 2.700149 2.077951 2.731865 1.100613 0.000000 6.888991 7.944080 4.642380 6.666687 6.103406 4.978662 5.673712 6.786936 6.504085 5.450382 4.625167 7.736862 7.282514 5.540411 7.068345 7.929366 7.746892 5.951185 8.580974 7.489702 8.886289 5.582196 6.467073 5.881683 4.348128 4.348052 3.230245 2.019597 3.696214 1.096091 1.799016 0.000000 6.219616 7.330045 3.787005 5.638405 5.756386 4.641498 4.490641 6.753157 6.798289 5.847219 4.741252 7.662295 7.739604 6.213251 5.503672 6.502945 6.557043 4.452132 7.493523 5.801774 7.411352 4.972414 5.983813 4.975483 3.992958 4.400671 2.601864 2.079199 2.538793 1.099297 1.781476 1.801653 0.000000 4.484936 5.709382 1.535613 3.940552 3.942608 2.662683 2.660081 5.089067 5.248645 4.319938 2.998563 6.050199 6.298522 4.894071 4.312173 5.242798 5.086183 2.991708 6.048042 4.884332 6.292124 4.963291 5.714587 5.093234 4.227758 4.475168 3.562424 3.428107 3.760123 3.543064 4.522723 3.835119 2.889372 0.000000 6.639878 7.858354 3.720215 5.874760 6.171588 4.866918 4.474004 7.288578 7.311525 6.209672 4.938407 8.270667 8.311926 6.534525 5.329852 6.570451 6.796129 4.170407 7.846590 5.470588 7.490198 6.673328 7.577072 6.595715 5.889571 6.243504 4.785260 4.441884 4.610344 3.776062 4.534356 3.915506 2.805489 2.229391 0.000000 6.644423 7.863284 3.722071 6.169768 5.884777 4.484006 4.862847 6.810476 6.590978 5.353491 4.189169 7.859794 7.513137 5.499419 6.193367 7.299605 7.283443 4.925213 8.267509 6.512640 8.298074 6.808107 7.637616 6.946554 5.841164 5.955097 4.860145 4.198546 5.012139 3.614554 4.536589 3.402935 2.941130 2.229715 1.366625 0.000000 7.557565 8.763328 4.692392 6.669411 7.189334 5.916738 5.254152 8.342349 8.394419 7.293068 6.023599 9.307026 9.396873 7.595977 5.723301 7.053676 7.457643 4.711102 8.534800 5.657487 7.884415 7.444251 8.394855 7.248319 6.718024 7.155697 5.509828 5.217799 5.148293 4.361172 4.930632 4.526485 3.339077 3.258305 1.085227 2.228777 0.000000 7.565897 8.772541 4.695561 7.189805 6.683843 5.267378 5.913917 7.478089 7.081307 5.753652 4.733957 8.554421 7.915642 5.694541 7.276476 8.383119 8.339105 6.010462 9.306372 7.572613 9.383292 7.688472 8.506006 7.885872 6.632372 6.638866 5.641958 4.792397 5.861500 4.074919 4.935684 3.589501 3.568786 3.258886 2.228621 1.085258 2.772778 0.000000 5.403961 6.608392 2.579834 5.112599 4.543910 3.132665 3.932735 5.437591 5.245157 4.056626 2.840973 6.490154 6.196765 4.336847 5.655112 6.577400 6.342156 4.335523 7.254690 6.188910 7.633168 5.820832 6.547750 6.096877 4.859623 4.867860 4.145552 3.554684 4.531548 3.455867 4.518970 3.344362 2.973587 1.345948 2.198046 1.373711 3.265080 2.165031 0.000000 5.244883 6.393695 2.757094 5.244429 4.153272 2.759661 4.262185 4.826597 4.432807 3.153530 2.066151 5.910905 5.318948 3.329039 6.241403 7.005471 6.572053 4.929847 7.386290 6.893763 8.087678 5.829757 6.436723 6.280818 4.797513 4.577817 4.327779 3.611432 4.952991 3.768907 4.867630 3.495736 3.565745 2.034624 3.216431 2.206910 4.269117 2.667910 1.030698 0.000000 5.395367 6.599353 2.575877 4.531935 5.108940 3.932007 3.121500 6.340179 6.580891 5.662802 4.342243 7.250823 7.637600 6.200772 4.036482 5.226726 5.422858 2.823747 6.476034 4.314600 6.177136 5.569638 6.436193 5.448340 4.951219 5.407997 4.006204 3.994177 3.800243 3.718499 4.515723 4.135363 2.759525 1.345429 1.373638 2.198179 2.164593 3.265162 2.154736 3.113746 0.000000 5.225638 6.373431 2.748361 4.131051 5.231470 4.254662 2.740283 6.560196 7.000085 6.241828 4.930753 7.371615 8.082813 6.899026 3.125331 4.404934 4.801078 2.040939 5.885532 3.301850 5.290488 5.351696 6.221464 5.049888 4.966799 5.590968 4.075291 4.382729 3.632386 4.208746 4.862668 4.819869 3.230966 2.033897 2.209711 3.218704 2.670562 4.271473 3.114673 4.007029 1.032520 0.000000 C18H16BN4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-2.6772,-.2448,-.3807;-3.8733,-.3248,-.1285;.2177,-.0506,-.9117;-2.0312,1.0822,-.5827;-1.8386,-1.4734,-.4707;-.4459,-1.4168,-.725;-.6451,1.2117,-.84;-2.4426,-2.7202,-.2722;-1.6614,-3.8636,-.3295;-.2889,-3.7206,-.5878;.3059,-2.5556,-.7794;-3.516,-2.7569,-.0735;-2.0898,-4.8559,-.1799;.3493,-4.6105,-.6377;-.8304,3.516,-.8923;-2.2115,3.4749,-.6418;-2.8158,2.238,-.4888;-.0706,2.4399,-.994;-3.8845,2.1313,-.2894;-.3293,4.483,-1.0148;-2.7826,4.402,-.5717;-1.5184,.5823,2.5646;-2.5278,.1769,2.6584;-1.3953,1.6684,2.5335;-.4535,-.2128,2.4595;-.5318,-1.3021,2.4639;.9044,.3628,2.3015;1.8323,-.6042,2.2121;1.1748,1.5372,2.2611;3.1705,-.1693,2.0793;3.5131,.3317,2.9975;3.7726,-1.0667,1.8958;3.2752,.5376,1.244;1.7309,.0565,-1.1502;3.7691,.8914,-1.4949;3.8762,-.4704,-1.4528;4.5286,1.6522,-1.6432;4.746,-1.1107,-1.5589;2.6103,-.9587,-1.2382;2.2384,-1.9137,-1.1289;2.4415,1.1884,-1.3048;1.9215,2.0789,-1.2522; 0.2632816 0.2200778 0.1748467 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1166 1166 1166 1166 1166 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1164.55623904615 -1164.84889167932 -0.292652633174 -1165.15090838577 -0.302016706444 -1165.15124956349 -0.000341177720 -1165.15130167654 -0.000052113056 -1165.15131900467 -0.000017328130 -1165.15132021952 -0.000001214843 -1165.15132065167 -0.000000432153 -1165.15132080013 -0.000000148460 -1165.15132088682 -0.000000086690 -1165.15132094073 -0.000000053915 -1165.15132096171 -0.000000020977 -1165.15132096697 -0.000000005261 -1165.15132096799 -0.000000001016 -1165.15132096834 -0.000000000349 -1165.15132096843 -0.000000000095 -1165.15132097 16 0.7784 1.159316587973e+03 -7.386098602256e+03 2.727405746029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570073034 LenY= 1568688882 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7784 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 41 42 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01203 0.01761 0.00685 0.00523 0.00574 -0.02271 -0.02234 -0.00882 0.00761 -0.00847 0.00926 0.00079 -0.00159 0.00078 -0.00809 0.00723 -0.00834 0.00866 0.00075 0.00075 -0.00151 0.00045 -0.00009 -0.00009 0.00065 -0.00001 0.00102 0.00100 0.00093 -0.00007 0.00008 -0.00000 0.00003 -0.02367 -0.00236 -0.00218 -0.00033 -0.00036 0.01035 -0.00131 0.01052 -0.00132 -13.52263 -10.67284 9.82263 5.88375 6.45842 -25.52868 -25.11685 -9.91238 8.55447 -9.52301 2.99294 3.54464 -7.11636 3.50019 -9.09042 8.12317 -9.37517 2.79734 3.36843 3.35920 -6.73572 0.50999 -0.40291 -0.41622 0.73175 -0.05755 1.14675 -0.60726 -0.56509 -0.07746 0.35791 -0.01330 0.12851 -26.60562 -2.64925 -2.44747 -1.46837 -1.60169 3.34254 -5.83925 3.40017 -5.91205 -4.82521 -3.80834 3.50496 2.09947 2.30453 -9.10927 -8.96232 -3.53698 3.05245 -3.39805 1.06796 1.26482 -2.53929 1.24896 -3.24369 2.89855 -3.34529 0.99816 1.20194 1.19865 -2.40347 0.18198 -0.14377 -0.14852 0.26111 -0.02054 0.40919 -0.21668 -0.20164 -0.02764 0.12771 -0.00475 0.04586 -9.49355 -0.94532 -0.87332 -0.52395 -0.57152 1.19270 -2.08359 1.21326 -2.10957 -4.51066 -3.56008 3.27648 1.96261 2.15430 -8.51545 -8.37808 -3.30641 2.85346 -3.17653 0.99834 1.18237 -2.37376 1.16754 -3.03224 2.70960 -3.12722 0.93309 1.12359 1.12051 -2.24679 0.17011 -0.13440 -0.13884 0.24409 -0.01920 0.38251 -0.20256 -0.18849 -0.02584 0.11939 -0.00444 0.04287 -8.87468 -0.88369 -0.81639 -0.48979 -0.53427 1.11495 -1.94776 1.13417 -1.97205 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 41 42 0.011153 -0.254015 -0.119167 -0.052305 -0.057050 0.012054 0.011251 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1165.151321 S2=0.77836 S2-1=0. 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