Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 77 78 413 (5D, 7F) def2SVP 123 123 C1[X(C18H21BN3)] C1[X(C18H21BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 269.0236999999999 0 2 AuxInfo=1/0/N:9,12,5,7,6,8,40,42,19,20,3,4,1,2,18,17,25,23;29,32,36,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:43nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHHNCHHCHHHCHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s27s28;s29;s29;s28;s32;s32;s32;s28;s36;s36;s36;s1s5;s40;s2s7;s42;/rC:-.5169,-.9017,-1.0164;-1.3076,1.3231,-.395;-1.8472,-.9866,-.4816;-2.3227,.3464,-.1092;-.5381,-3.3269,-1.2629;-2.4931,-2.2181,-.3476;-2.8185,3.0376,.462;-3.5461,.7222,.4494;-1.8427,-3.389,-.7371;-.0312,-4.2512,-1.5585;-3.5046,-2.2701,.0695;-3.7974,2.0647,.7363;-3.0235,4.0891,.6882;-4.3103,-.0323,.6649;-2.3437,-4.3557,-.6298;-4.7547,2.3613,1.1752;-.08,.5816,-.9799;1.3146,1.2555,-1.3706;3.5688,1.0318,-1.7176;3.4133,1.8712,-.6791;4.4907,.7281,-2.2113;4.1789,2.4112,-.1238;2.0839,1.7867,-.2222;1.6786,2.6225,.1825;2.3428,.3784,-1.964;2.1481,.1374,-2.929;.0844,-.1405,1.7175;1.7797,-1.1944,2.5081;.349,-.9916,2.379;-.1255,-1.8879,1.9513;-.0938,-.8069,3.3726;2.4323,-.0103,3.0158;1.9941,.2765,3.9869;3.5057,-.2086,3.1783;2.3458,.8556,2.3236;2.3801,-1.6326,1.2619;3.4461,-1.8669,1.4273;1.8784,-2.5464,.9085;2.3104,-.8807,.4499;.1111,-2.1044,-1.3994;1.1347,-2.0679,-1.7852;-1.5967,2.6696,-.0927;-.851,3.447,-.3011; /usr/local/CompChem/Gaussian/g16/g16 Output=29_TMA_a.log chk=29_TMA_a.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 43 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 1 2 0 1 1 0 1 1 1 0 1 1 1 0 1 0 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 -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 R50 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 23 23 24 25 27 28 28 28 29 29 32 32 32 36 36 36 38 40 42 3 17 40 4 17 42 4 6 8 9 10 40 9 11 12 13 42 12 14 15 16 18 27 23 25 20 21 25 22 23 24 35 39 35 26 29 29 32 36 30 31 33 34 35 37 38 39 41 41 43 1.4363 1.5467 1.4098 1.4374 1.5488 1.41 1.4634 1.397 1.3964 1.4079 1.0949 1.3909 1.3949 1.0954 1.4071 1.0949 1.3914 1.3957 1.0953 1.0941 1.0941 1.5974 2.7972 1.4808 1.476 1.3443 1.0889 1.411 1.089 1.4083 1.0132 2.7233 2.7601 2.855 1.0134 1.1099 1.4507 1.4443 1.451 1.1007 1.1035 1.1033 1.1036 1.112 1.1039 1.1008 1.1089 2.8352 1.0945 1.0972 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 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 A84 A85 A86 A87 A88 A89 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 18 18 20 20 20 24 35 18 18 19 17 29 29 32 27 27 27 28 28 30 28 28 28 33 33 34 23 28 28 28 37 37 38 36 23 1 1 5 38 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 27 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 35 36 36 36 36 36 36 38 39 40 40 40 41 42 42 42 17 40 40 17 42 42 4 6 6 3 8 8 10 40 40 9 11 11 13 42 42 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 35 39 24 35 39 39 39 19 26 26 29 32 36 36 28 30 31 30 31 31 33 34 35 34 35 35 32 37 38 39 38 39 39 41 36 5 41 41 40 7 43 43 108.0276 117.6023 134.3235 108.0292 117.4834 134.481 109.9905 121.0642 128.9266 109.8101 121.0239 129.1651 119.5112 120.5287 119.9585 119.8414 120.3534 119.8033 119.5685 120.3788 120.0527 119.9251 120.3099 119.7651 119.9532 119.9953 120.0508 119.984 119.9641 120.0519 104.1324 130.1961 77.9858 125.6152 78.814 107.0664 114.5277 117.1135 99.3868 128.485 108.8766 121.8223 128.4739 108.8061 121.866 105.0884 113.444 130.7166 83.3869 117.2374 103.474 93.4119 137.1205 55.5333 105.0633 112.9753 116.313 141.871 111.2397 111.9537 111.2537 113.2876 106.871 108.2192 110.2354 109.8168 108.2457 110.0622 110.1174 112.6105 107.6619 108.3385 107.8959 148.8338 109.5773 109.7431 113.4628 108.178 108.3202 107.4074 106.5259 147.0107 121.0102 118.9384 120.033 84.5343 121.2046 119.7723 119.0223 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 A90 A91 24 24 35 35 32 32 3 3 -1 -2 165.6083 estimate D2E/DX2|estimate D2E/DX2 176.5713 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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 17 17 40 40 3 3 3 40 40 40 3 3 17 17 17 17 42 42 4 4 4 42 42 42 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 40 40 9 9 10 10 3 3 11 11 13 13 42 42 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 2 18 17 17 17 17 25 25 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 19 19 22 22 22 22 18 20 39 18 20 24 35 17 17 17 32 32 32 36 36 36 29 29 29 36 36 36 29 29 29 32 32 32 28 33 34 28 37 39 28 37 38 36 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 32 32 32 36 36 36 36 36 36 38 40 40 3 3 3 3 17 17 17 17 17 17 40 40 40 40 4 4 4 4 17 17 17 17 17 17 42 42 42 42 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 40 40 40 40 9 9 9 9 12 12 12 12 42 42 42 42 12 12 12 12 18 18 18 18 18 18 27 27 27 23 23 23 23 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 23 23 23 23 35 35 35 39 39 39 39 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 36 36 36 36 36 36 35 35 35 38 38 38 39 39 39 41 41 41 4 6 4 6 2 18 27 2 18 27 5 41 5 41 3 8 3 8 1 18 27 1 18 27 7 43 7 43 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 41 1 41 5 15 5 15 8 16 8 16 2 43 2 43 7 16 7 16 23 25 23 25 23 25 29 29 29 20 24 35 39 20 24 35 39 19 26 19 26 22 23 22 23 18 26 18 26 18 24 35 39 18 24 35 39 32 32 32 36 36 36 36 28 30 31 27 30 31 27 30 31 33 34 35 33 34 35 37 38 39 37 38 39 23 23 23 41 41 41 23 23 23 40 38 38 0.6646 -177.8954 178.5368 -0.0232 -0.9813 176.3589 74.0606 -178.3452 -1.0051 -103.3034 0.0183 -178.4216 177.1896 -1.2503 -0.6039 179.0783 -179.817 -0.1348 0.959 -176.5419 -73.4601 179.9805 2.4796 105.5614 0.0405 -179.6311 -178.9107 1.4177 -0.0382 -179.687 178.3762 -1.2726 -0.0086 179.4872 -178.2691 1.2267 0.1025 -179.8358 179.7169 -0.2214 179.4892 -0.2081 -0.0507 -179.7479 0.0181 178.441 -179.5198 -1.0968 0.0456 179.7426 -179.453 0.244 179.8956 -0.1587 -0.1203 179.8253 0.0852 179.7592 -179.9308 -0.2568 0.0262 -179.9194 179.9648 0.0192 -110.3018 5.4868 66.5248 -177.6865 -21.7725 94.0161 35.7299 142.9804 -92.9464 159.1269 -71.5579 35.7308 67.3623 33.4514 162.7665 -89.9447 -58.3133 -157.2754 74.9394 -33.4019 -161.1871 -0.2205 -169.6407 169.431 0.0107 22.1462 147.8812 -167.3794 -41.6444 -22.0904 -149.1198 117.3146 61.9737 167.6539 40.6245 -52.9411 -108.282 36.7613 -87.2509 -2.4283 -147.0757 108.1148 -29.4466 4.0987 76.636 -44.9664 -161.3427 57.9149 177.6113 -63.2103 -67.2541 52.4423 171.6206 57.2251 175.764 -63.7683 -177.2153 -58.6764 61.7913 -174.6407 -55.9925 64.1581 60.198 178.8462 -61.0032 -28.2789 -150.2526 93.4573 128.3905 -112.1009 4.6214 25.5489 -96.3551 147.0159 -112.6734 93.2124 -85.2431 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|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 435 A 413 A 697 435 1721.7868788053 43 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 85 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00004 0.00042 0.00073 0.00122 0.00190 0.00236 0.00317 0.00423 0.00537 0.00597 0.00729 0.00872 0.01078 0.01119 0.01315 0.01502 0.01572 0.01718 0.01734 0.01802 0.01906 0.01972 0.02050 0.02057 0.02068 0.02089 0.02100 0.02107 0.02124 0.02133 0.02146 0.02161 0.02170 0.02322 0.02612 0.02703 0.03445 0.03799 0.04113 0.05054 0.05842 0.06109 0.06341 0.07479 0.07810 0.08296 0.08599 0.08725 0.11019 0.11606 0.11823 0.11944 0.12071 0.13035 0.13142 0.14106 0.15873 0.15972 0.15981 0.16000 0.16000 0.16002 0.16004 0.16014 0.16028 0.16034 0.17183 0.18080 0.21086 0.21469 0.22018 0.22067 0.22541 0.22803 0.24179 0.24455 0.24763 0.25326 0.26159 0.26860 0.27238 0.28969 0.31734 0.33092 0.33195 0.33263 0.33328 0.33340 0.33389 0.33614 0.33721 0.34028 0.34202 0.34213 0.34258 0.34269 0.34342 0.34361 0.34779 0.34930 0.34997 0.35239 0.35552 0.36612 0.37899 0.38145 0.39521 0.40602 0.41460 0.41748 0.42718 0.42976 0.43363 0.44579 0.45338 0.45499 0.45912 0.46046 0.46210 0.46793 0.48081 0.55939 -1.27909701e-09 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 R50 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 A84 A85 A86 A87 A88 A89 A90 A91 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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.68753 2.95797 2.64585 2.68825 2.95945 2.64565 2.79343 2.63115 2.63048 2.63929 2.06485 2.63844 2.63993 2.06576 2.63883 2.06493 2.63902 2.64029 2.06577 2.06446 2.06445 2.86835 5.17351 2.58520 2.58514 2.56350 2.05044 2.60605 2.05046 2.60638 1.90944 5.26620 7.49498 5.89063 1.90936 2.09928 2.73452 2.72224 2.72620 2.07913 2.08112 2.08130 2.08188 2.10792 2.08277 2.07930 2.10128 7.22437 2.07120 2.07136 1.86333 2.05912 2.36024 1.86317 2.05949 2.36027 1.93259 2.11634 2.23423 1.93184 2.11632 2.23501 2.09108 2.09788 2.09422 2.08504 2.10615 2.09200 2.09088 2.09824 2.09406 2.08491 2.10627 2.09200 2.09809 2.09250 2.09260 2.09819 2.09245 2.09254 1.83244 2.22366 1.54896 2.21546 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2.27816 1.86269 2.14233 2.27795 1.86274 2.14249 1.94527 2.13605 1.39186 0.68652 2.19887 1.48886 1.67352 2.13828 0.71602 1.94548 2.13748 2.19865 2.66924 1.96021 1.96847 1.95954 1.97848 1.87658 1.88284 1.92126 1.91933 1.88231 1.92385 1.92530 1.97679 1.87976 1.87641 1.87833 3.03506 1.92128 1.92497 1.97526 1.88418 1.88772 1.86742 1.38380 2.25167 2.10984 2.11451 2.05882 1.26826 2.10916 2.11518 2.05870 3.07088 3.55034 0.03371 -3.10083 -3.13633 0.01231 -0.04844 2.93785 1.21731 3.12884 -0.16807 -1.88860 -0.00964 3.12546 3.09327 -0.05482 -0.02789 3.10896 3.13430 -0.01204 0.04622 -2.94103 -1.42039 -3.12120 0.17474 1.69538 0.01023 -3.11244 -3.10336 0.05715 -0.00381 -3.14025 3.13013 -0.00631 -0.00637 3.13511 -3.13959 0.00189 0.00528 -3.13722 3.14123 -0.00127 -3.13420 0.00401 0.00507 -3.13990 0.00118 -3.13411 3.14045 0.00515 -0.00244 -3.14066 3.13926 0.00104 3.13209 -0.00506 -0.00527 3.14076 -0.00182 3.12146 -3.13917 -0.01589 0.00350 3.14065 -3.13719 -0.00004 -2.97980 0.09151 -0.02626 3.04505 -1.33582 1.73549 1.02663 2.87770 -1.20019 3.06862 0.00547 1.65898 1.80857 -0.01626 -3.07940 -1.42590 -1.27631 -3.06852 0.01617 0.01609 3.10078 -0.00201 3.13616 -3.13843 -0.00027 -0.01021 -3.09249 3.13605 0.05377 0.01067 3.07038 1.35539 0.66256 -3.13402 -0.07430 -1.78930 -2.48213 -1.14631 -3.11537 -1.29072 -2.74774 1.49300 -0.95071 0.16853 0.65252 -1.47513 2.78215 1.07743 -3.10324 -1.03174 -1.15798 0.94454 3.01604 0.98726 3.06093 -1.11574 -3.05581 -0.98215 1.12437 -3.01758 -0.94028 1.15097 1.02985 3.10715 -1.08479 0.75679 -1.37293 2.88970 2.34470 -1.83872 0.18946 0.38559 -1.74788 2.50948 -2.18483 1.52414 -1.62376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.005944 0.001092 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.537643e-09 Optimization completed on the basis of negligible forces. -- 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 R50 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 23 23 24 25 27 28 28 28 29 29 32 32 32 36 36 36 38 40 42 3 17 40 4 17 42 4 6 8 9 10 40 9 11 12 13 42 12 14 15 16 18 27 23 25 20 21 25 22 23 24 35 39 35 26 29 29 32 36 30 31 33 34 35 37 38 39 41 41 43 1.4222 1.5653 1.4001 1.4226 1.5661 1.4 1.4782 1.3923 1.392 1.3967 1.0927 1.3962 1.397 1.0932 1.3964 1.0927 1.3965 1.3972 1.0932 1.0925 1.0925 1.5179 2.7377 1.368 1.368 1.3565 1.085 1.3791 1.0851 1.3792 1.0104 2.7868 3.9662 3.1172 1.0104 1.1109 1.447 1.4405 1.4426 1.1002 1.1013 1.1014 1.1017 1.1155 1.1022 1.1003 1.1119 3.823 1.096 1.0961 -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 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 A84 A85 A86 A87 A88 A89 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 18 18 20 20 20 24 35 18 18 19 17 29 29 32 27 27 27 28 28 30 28 28 28 33 33 34 23 28 28 28 37 37 38 36 23 1 1 5 38 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 27 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 35 36 36 36 36 36 36 38 39 40 40 40 41 42 42 42 17 40 40 17 42 42 4 6 6 3 8 8 10 40 40 9 11 11 13 42 42 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 35 39 24 35 39 39 39 19 26 26 29 32 36 36 28 30 31 30 31 31 33 34 35 34 35 35 32 37 38 39 38 39 39 41 36 5 41 41 40 7 43 43 106.7611 117.9792 135.2319 106.7518 118.0 135.2336 110.7291 121.2573 128.0122 110.6865 121.256 128.0569 119.8103 120.1998 119.9898 119.464 120.6734 119.8626 119.7984 120.2204 119.9808 119.4566 120.6805 119.8629 120.2116 119.8912 119.8969 120.2175 119.8885 119.8935 104.9909 127.4062 88.7491 126.9367 73.4924 97.5507 127.974 128.3198 103.6161 130.5289 106.7243 122.7462 130.5166 106.7274 122.7558 111.4556 122.3879 79.7427 39.3307 125.9851 85.2377 95.8943 122.5074 41.0111 111.4676 122.4686 125.9736 152.9451 112.3133 112.7854 112.2728 113.361 107.5185 107.8786 110.0798 109.9697 107.848 110.2289 110.3115 113.2633 107.7021 107.5107 107.6187 173.7899 110.0811 110.2925 113.1739 107.9552 108.1581 106.9959 79.2548 128.9926 120.8845 121.1526 117.9618 72.6223 120.8457 121.1908 117.9549 -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 A90 24 35 32 3 -1 175.8929 -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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 17 17 40 40 3 3 3 40 40 40 3 3 17 17 17 17 42 42 4 4 4 42 42 42 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 40 40 9 9 10 10 3 3 11 11 13 13 42 42 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 2 18 17 17 17 17 25 25 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 19 19 22 22 22 22 18 20 39 18 20 24 35 17 17 17 32 32 32 36 36 36 29 29 29 36 36 36 29 29 29 32 32 32 28 33 34 28 37 39 28 37 38 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 32 32 32 36 36 36 36 36 36 38 40 3 3 3 3 17 17 17 17 17 17 40 40 40 40 4 4 4 4 17 17 17 17 17 17 42 42 42 42 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 40 40 40 40 9 9 9 9 12 12 12 12 42 42 42 42 12 12 12 12 18 18 18 18 18 18 27 27 27 23 23 23 23 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 23 23 23 23 35 35 35 39 39 39 39 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 36 36 36 36 36 36 35 35 35 38 38 38 39 39 39 41 41 4 6 4 6 2 18 27 2 18 27 5 41 5 41 3 8 3 8 1 18 27 1 18 27 7 43 7 43 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 41 1 41 5 15 5 15 8 16 8 16 2 43 2 43 7 16 7 16 23 25 23 25 23 25 29 29 29 20 24 35 39 20 24 35 39 19 26 19 26 22 23 22 23 18 26 18 26 18 24 35 39 18 24 35 39 32 32 32 36 36 36 36 28 30 31 27 30 31 27 30 31 33 34 35 33 34 35 37 38 39 37 38 39 23 23 23 41 41 41 23 23 23 40 38 1.9333 -177.6641 -179.6961 0.7065 -2.7787 168.3148 69.7595 179.2647 -9.6418 -108.1972 -0.5533 179.0736 177.2311 -3.142 -1.6009 178.1288 179.5799 -0.6904 2.6522 -168.4969 -81.4399 -178.8283 10.0226 97.0796 0.5866 -178.328 -177.8077 3.2777 -0.2176 -179.9241 179.3456 -0.3609 -0.3655 179.6284 -179.8876 0.1063 0.3026 -179.7501 179.9815 -0.0712 -179.5758 0.2302 0.2908 -179.9032 0.0681 -179.5704 179.9345 0.296 -0.1406 -179.9466 179.8655 0.0595 179.4548 -0.2905 -0.3022 179.9525 -0.1042 178.8447 -179.8607 -0.9119 0.2007 179.9459 -179.7471 -0.0019 -170.7226 5.2502 -1.5065 174.4662 -76.4992 99.4735 58.6719 164.7127 -68.9196 175.8194 0.3152 95.1293 103.6109 -0.9306 -176.4347 -81.6207 -73.1391 -175.8138 0.9222 0.9207 177.6567 -0.1141 179.6893 -179.8188 -0.0154 -0.5845 -177.1816 179.6823 3.0853 0.6107 175.9184 77.6235 37.9613 -179.5671 -4.2593 -102.5543 -142.2164 -66.2863 -179.1217 -74.4763 -157.424 85.5626 -54.454 9.7981 37.4585 -84.4468 159.4793 61.739 -177.7965 -59.1088 -66.3414 54.1232 172.8109 56.5545 175.3666 -63.9404 -175.0951 -56.283 64.41 -172.8884 -53.868 65.9522 59.01 178.0305 -62.1494 43.9022 -78.1233 166.1085 134.3597 -105.3332 10.873 21.9965 -100.2424 143.6862 -125.2715 87.3193 -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|-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 Grimme-D2 -0.0380030817 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 0 269.0236999999999 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AuxInfo=1/0/N:9,12,5,7,6,8,40,42,19,20,3,4,1,2,18,17,25,23;29,32,36,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:43nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHHNCHHCHHHCHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s27s28;s29;s29;s28;s32;s32;s32;s28;s36;s36;s36;s1s5;s40;s2s7;s42;/rC:.7246,1.0616,-.9319;1.0029,-1.3679,-.4948;2.0163,.7906,-.4021;2.1834,-.6555,-.1447;1.3261,3.4168,-1.0189;2.9348,1.8129,-.1791;2.1145,-3.4184,.1947;3.2974,-1.3122,.3704;2.5856,3.1298,-.488;1.0624,4.4484,-1.2646;3.923,1.5945,.2342;3.2595,-2.6984,.5417;2.0956,-4.5033,.3231;4.1983,-.7548,.6402;3.3011,3.9374,-.3166;4.1301,-3.2212,.9446;-.0371,-.3048,-.9854;-1.5173,-.526,-1.2383;-3.7253,-.1668,-1.6256;-3.5726,-1.4846,-1.3426;-4.6161,.4043,-1.8656;-4.3052,-2.2831,-1.2868;-2.2273,-1.6892,-1.1179;-1.7991,-2.5569,-.8269;-2.4695,.3999,-1.5662;-2.2538,1.3792,-1.6901;-.1382,-.2872,1.7504;-1.7172,.8063,2.7064;-.4232,.1591,2.727;.3577,.8845,3.0001;-.4163,-.644,3.4805;-2.7839,-.1132,2.403;-2.7846,-.9465,3.1231;-3.7589,.3944,2.477;-2.7089,-.5531,1.3807;-1.7445,1.9739,1.8595;-2.7049,2.5023,1.9743;-.9393,2.6688,2.1416;-1.6062,1.7364,.7821;.4059,2.39,-1.2386;-.5689,2.6557,-1.6633;.9974,-2.757,-.32;.1257,-3.3606,-.5981; 0.3231815 0.2470972 0.2029194 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= 434 434 434 434 434 MxSgAt= 43 MxSgA2= 43. 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= 434 434 434 434 434 MxSgAt= 43 MxSgA2= 43. 1 0.7572 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 43 C C C C C C C C C H H C H H H H B C C C H H N H N H H N C H H C H H H C H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 1 13 1 -0.00357 -0.01243 0.00451 0.00402 -0.00312 -0.00298 -0.00429 -0.00406 0.00454 0.00014 0.00017 0.00550 0.00019 0.00015 -0.00038 -0.00045 0.04534 0.13044 -0.00182 0.00244 -0.00027 -0.00056 0.12341 0.00336 0.05712 0.00397 -0.00009 -0.00102 0.00029 -0.00001 -0.00004 0.00108 0.00002 -0.00001 -0.00007 0.00057 -0.00003 -0.00002 -0.00005 0.00475 -0.00032 0.00554 -0.00042 -4.00918 -13.97029 5.07071 4.52442 -3.50575 -3.35359 -4.81789 -4.56469 5.10189 0.60372 0.74157 6.18452 0.84353 0.65926 -1.68918 -2.02725 65.03189 146.63780 -2.04259 2.73782 -1.20865 -2.48503 39.87313 15.01735 18.45608 17.72594 -0.39899 -0.33073 0.33060 -0.06542 -0.18185 1.21137 0.07242 -0.03388 -0.31430 0.63733 -0.12196 -0.09101 -0.20923 5.33777 -1.45057 6.22324 -1.87125 -1.43058 -4.98495 1.80935 1.61443 -1.25094 -1.19664 -1.71914 -1.62880 1.82048 0.21542 0.26461 2.20679 0.30099 0.23524 -0.60274 -0.72337 23.20500 52.32401 -0.72885 0.97692 -0.43128 -0.88672 14.22772 5.35856 6.58559 6.32505 -0.14237 -0.11801 0.11796 -0.02334 -0.06489 0.43225 0.02584 -0.01209 -0.11215 0.22742 -0.04352 -0.03247 -0.07466 1.90465 -0.51760 2.22061 -0.66771 -1.33732 -4.65999 1.69141 1.50918 -1.16939 -1.11864 -1.60708 -1.52262 1.70181 0.20138 0.24736 2.06293 0.28137 0.21991 -0.56345 -0.67622 21.69230 48.91311 -0.68134 0.91324 -0.40316 -0.82892 13.30024 5.00925 6.15628 5.91274 -0.13309 -0.11032 0.11028 -0.02182 -0.06066 0.40407 0.02416 -0.01130 -0.10484 0.21259 -0.04068 -0.03036 -0.06979 1.78049 -0.48386 2.07585 -0.62418 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 43 -0.000834 0.012148 -0.013128 -0.007010 0.003948 0.001875 0.005514 0.004372 -0.006006 -0.000331 0.000200 -0.007012 0.001247 0.000888 -0.000998 0.002102 0.054074 -0.271300 -0.002432 -0.002207 0.005762 0.003946 -0.226726 -0.014495 -0.201203 -0.019649 -0.001779 -0.000493 -0.001223 -0.000926 -0.000711 -0.001948 -0.000914 -0.000455 -0.003118 -0.001532 -0.000637 -0.001387 -0.003405 -0.012945 0.000359 -0.006017 0.001578 0.015964 0.008012 -0.012200 -0.016029 0.006721 0.006306 0.005460 0.005189 -0.012153 0.001345 0.000738 -0.016829 -0.000566 -0.000208 0.001751 -0.002150 -0.059689 0.182924 0.007559 -0.002695 -0.003269 -0.002184 0.110548 0.013452 0.265329 -0.001948 -0.002186 -0.001266 -0.000466 0.000295 -0.000595 -0.001099 -0.000914 -0.000863 -0.002902 0.000711 0.000467 0.001656 0.002636 -0.009411 0.004046 -0.015046 0.000917 -0.015130 -0.020160 0.025328 0.023038 -0.010670 -0.008182 -0.010974 -0.009561 0.018160 -0.001014 -0.000937 0.023841 -0.000682 -0.000680 -0.000752 0.000048 0.005615 0.088376 -0.005127 0.004903 -0.002492 -0.001763 0.116179 0.001043 -0.064125 0.021597 0.003966 0.001759 0.001689 0.000631 0.001306 0.003047 0.001828 0.001317 0.006020 0.000821 0.000170 -0.000268 0.000769 0.022356 -0.004405 0.021063 -0.002495 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 43 0.004956 0.000303 0.001358 -0.001067 0.002823 0.001308 0.000181 0.000112 -0.000208 0.001023 0.000719 -0.002402 -0.000652 -0.000284 0.001902 -0.001500 0.020089 -0.050825 0.008031 0.023671 -0.000654 0.005156 0.002949 -0.011993 -0.105023 -0.000999 0.001347 0.000221 0.000963 0.000684 0.000312 -0.000538 -0.000070 -0.000437 -0.000243 -0.001094 -0.001217 -0.000426 -0.002704 0.001360 0.002105 -0.005501 -0.002184 0.014965 0.012192 -0.002903 -0.012594 0.004701 0.005828 0.008420 0.007324 -0.016066 0.000194 0.000331 -0.016637 0.000963 0.000782 -0.000385 0.001196 -0.080749 -0.044597 0.009761 0.015720 0.004203 -0.002517 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-1.533 3.544 -0.718 -0.547 1.265 -0.671 -0.511 1.182 3 C 13 -0.0355 0.9932 -0.1107 0.9399 0.0708 0.334 -0.3396 0.0922 0.9361 -0.0164 -0.0116 0.028 -2.205 -1.552 3.757 -0.787 -0.554 1.341 -0.735 -0.518 1.253 4 C 13 -0.2957 0.1662 0.9407 0.7844 -0.5199 0.3384 0.5453 0.8379 0.0234 -0.0126 0.0041 0.0085 -1.69 0.551 1.139 -0.603 0.197 0.406 -0.564 0.184 0.38 5 C 13 -0.4176 0.0168 0.9085 0.7992 -0.4689 0.376 0.4323 0.8831 0.1824 -0.0109 0.0039 0.007 -1.457 0.517 0.94 -0.52 0.184 0.335 -0.486 0.172 0.314 6 C 13 -0.3819 0.1107 0.9175 0.2341 0.972 -0.0199 0.8941 -0.2072 0.3972 -0.0148 0.0056 0.0092 -1.981 0.745 1.236 -0.707 0.266 0.441 -0.661 0.249 0.412 7 C 13 -0.3886 0.1057 0.9153 0.3041 0.9524 0.0191 0.8698 -0.2858 0.4023 -0.0129 0.0052 0.0077 -1.732 0.696 1.036 -0.618 0.248 0.37 -0.578 0.232 0.346 8 C 13 0.7614 -0.4917 0.4226 0.4737 0.8669 0.1552 -0.4427 0.082 0.8929 -0.0148 -0.0117 0.0264 -1.985 -1.563 3.548 -0.708 -0.558 1.266 -0.662 -0.521 1.184 9 C 13 -0.446 0.1705 0.8787 0.7851 -0.3969 0.4755 0.4298 0.9019 0.0432 -0.0011 -7.0E-4 0.0018 -0.589 -0.39 0.979 -0.21 -0.139 0.349 -0.197 -0.13 0.326 10 H 1 -0.2602 -0.0 0.9655 0.7751 -0.5963 0.2089 0.5758 0.8027 0.1552 -0.001 -3.0E-4 0.0013 -0.548 -0.141 0.689 -0.195 -0.05 0.246 -0.183 -0.047 0.23 11 H 1 0.2399 0.9708 0.0094 0.8847 -0.2226 0.4096 -0.3997 0.0899 0.9122 -0.0174 -0.0141 0.0315 -2.333 -1.893 4.227 -0.833 -0.676 1.508 -0.778 -0.632 1.41 12 C 13 -0.3949 -0.0562 0.917 0.2342 0.959 0.1596 0.8884 -0.2778 0.3655 -0.0011 -8.0E-4 0.0018 -0.577 -0.409 0.986 -0.206 -0.146 0.352 -0.192 -0.136 0.329 13 H 1 -0.3578 0.1398 0.9233 0.2644 0.9634 -0.0434 0.8956 -0.2286 0.3816 -0.001 -3.0E-4 0.0013 -0.543 -0.147 0.69 -0.194 -0.052 0.246 -0.181 -0.049 0.23 14 H 1 0.7894 -0.4496 0.4179 -0.4357 0.0693 0.8974 0.4324 0.8906 0.1412 -0.0023 -5.0E-4 0.0028 -1.219 -0.271 1.49 -0.435 -0.097 0.532 -0.407 -0.09 0.497 15 H 1 0.295 0.955 0.0308 -0.3765 0.0865 0.9224 0.8782 -0.2837 0.3851 -0.0026 -5.0E-4 0.0031 -1.402 -0.258 1.66 -0.5 -0.092 0.592 -0.468 -0.086 0.554 16 H 1 0.0499 0.9495 0.3096 0.6092 -0.2746 0.744 0.7915 0.1515 -0.5921 -0.0647 -0.0536 0.1183 -11.083 -9.177 20.26 -3.955 -3.275 7.229 -3.697 -3.061 6.758 17 B 11 0.9924 0.1222 -0.0142 0.0916 -0.6563 0.7489 -0.0822 0.7445 0.6625 -0.2769 -0.2717 0.5487 -37.16 -36.465 73.625 -13.26 -13.012 26.271 -12.395 -12.163 24.559 18 C 13 -0.3519 -0.4083 0.8423 0.8314 -0.5498 0.0809 0.4301 0.7287 0.5329 -0.0165 -0.0068 0.0233 -2.211 -0.912 3.123 -0.789 -0.325 1.114 -0.738 -0.304 1.042 19 C 13 -0.6957 0.718 -0.0224 -0.4254 -0.3867 0.8182 0.5788 0.5787 0.5745 -0.0261 -0.0109 0.0371 -3.507 -1.466 4.973 -1.251 -0.523 1.775 -1.17 -0.489 1.659 20 C 13 -0.3742 0.1439 0.9161 0.1203 0.9871 -0.1059 0.9195 -0.0706 0.3867 -0.0043 -0.0033 0.0076 -2.281 -1.763 4.044 -0.814 -0.629 1.443 -0.761 -0.588 1.349 21 H 1 -0.4871 0.8727 0.033 0.2729 0.1162 0.955 0.8296 0.4742 -0.2947 -0.0051 -0.0027 0.0078 -2.732 -1.424 4.155 -0.975 -0.508 1.483 -0.911 -0.475 1.386 22 H 1 0.9874 -0.1162 0.1071 0.1579 0.7005 -0.696 0.0058 0.7042 0.71 -0.2268 -0.2253 0.452 -8.747 -8.688 17.434 -3.121 -3.1 6.221 -2.918 -2.898 5.815 23 N 14 0.9502 0.2939 -0.1037 -0.0802 0.5523 0.8297 -0.3011 0.7801 -0.5484 -0.019 -0.0116 0.0306 -10.161 -6.164 16.325 -3.626 -2.2 5.825 -3.389 -2.056 5.446 24 H 1 0.9829 0.167 0.0781 0.0142 -0.4911 0.871 -0.1838 0.8549 0.4851 -0.2238 -0.2205 0.4443 -8.631 -8.506 17.137 -3.08 -3.035 6.115 -2.879 -2.837 5.716 25 N 14 0.943 0.2642 0.2024 -0.3292 0.8299 0.4505 -0.0489 -0.4915 0.8695 -0.0207 -0.0123 0.033 -11.037 -6.564 17.601 -3.938 -2.342 6.281 -3.682 -2.189 5.871 26 H 1 -0.3967 0.8902 -0.2238 0.8605 0.2757 -0.4284 0.3197 0.3625 0.8754 -0.0035 -0.0025 0.006 -1.876 -1.325 3.201 -0.669 -0.473 1.142 -0.626 -0.442 1.068 27 H 1 -0.2444 0.9568 -0.1577 0.9695 0.2439 -0.0231 -0.0163 0.1586 0.9872 -0.0014 -4.0E-4 0.0018 -0.054 -0.017 0.071 -0.019 -0.006 0.025 -0.018 -0.006 0.024 28 N 14 0.7456 -0.6554 0.1208 0.5949 0.5729 -0.5638 0.3003 0.4922 0.8171 -0.0019 -0.0013 0.0032 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7577 0.7615 0.7629 0.7645 0.7650 0.7650 0.7649 0.7648 0.7647 0.7646 0.7646 0.7646 0.7646 0.7647 0.7647 0.7647 0.7647 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 0.7645 0.7645 0.7645 0.7645 0.7645 0.7644 0.7644 0.7645 0.7645 0.7645 0.7644 0.7644 0.7645 0.7644 0.7645 0.7644 0.7645 0.7644 0.7644 0.7644 0.7644 0.7644 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 0.7646 open 1 1 1 -886.744750495721 -886.744753276956 -0.000002781234 -886.744753427588 -0.000000150632 -886.744753430098 -0.000000002511 -886.744753430754 -0.000000000656 -886.744753430781 -0.000000000027 -886.744753430786 -0.000000000005 -886.744753431 7 0.7646 8.766964843035e+02 -5.500312584218e+03 2.013379971748e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572474538 LenY= 1572284872 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. 0.7646 (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 43 C C C C C C C C C H H C H H H H B C C C H H N H N H H N C H H C H H H C H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 1 13 1 -0.03229 -0.03213 0.01159 0.01132 -0.01184 -0.01193 -0.01173 -0.01172 0.01537 0.00048 0.00050 0.01527 0.00047 0.00048 -0.00128 -0.00127 0.04172 -0.02277 -0.00238 -0.00286 -0.00049 -0.00045 0.04359 -0.00234 0.04384 -0.00237 0.00001 0.00211 0.00323 0.00005 0.00009 -0.00004 0.00002 0.00000 0.00013 -0.00010 0.00007 0.00002 0.00012 0.01503 -0.00126 0.01481 -0.00126 -36.30116 -36.11887 13.02760 12.72112 -13.31103 -13.41362 -13.18533 -13.17628 17.28393 2.15395 2.21449 17.16678 2.10392 2.16571 -5.70615 -5.68319 59.83823 -25.59353 -2.67361 -3.22023 -2.16972 -2.01283 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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 43 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 1 2 0 1 1 0 1 1 1 0 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "29_TMA_a.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 R50 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 23 23 24 25 27 28 28 28 29 29 32 32 32 36 36 36 38 40 42 3 17 40 4 17 42 4 6 8 9 10 40 9 11 12 13 42 12 14 15 16 18 27 23 25 20 21 25 22 23 24 35 39 35 26 29 29 32 36 30 31 33 34 35 37 38 39 41 41 43 1.4222 1.5653 1.4001 1.4226 1.5661 1.4 1.4782 1.3923 1.392 1.3967 1.0927 1.3962 1.397 1.0932 1.3964 1.0927 1.3965 1.3972 1.0932 1.0925 1.0925 1.5179 2.7377 1.368 1.368 1.3565 1.085 1.3791 1.0851 1.3792 1.0104 2.7868 3.9662 3.1172 1.0104 1.1109 1.447 1.4405 1.4426 1.1002 1.1013 1.1014 1.1017 1.1155 1.1022 1.1003 1.1119 3.823 1.096 1.0961 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 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 A84 A85 A86 A87 A88 A89 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 18 18 20 20 20 24 35 18 18 19 17 29 29 32 27 27 27 28 28 30 28 28 28 33 33 34 23 28 28 28 37 37 38 36 23 1 1 5 38 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 27 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 35 36 36 36 36 36 36 38 39 40 40 40 41 42 42 42 17 40 40 17 42 42 4 6 6 3 8 8 10 40 40 9 11 11 13 42 42 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 35 39 24 35 39 39 39 19 26 26 29 32 36 36 28 30 31 30 31 31 33 34 35 34 35 35 32 37 38 39 38 39 39 41 36 5 41 41 40 7 43 43 106.7611 117.9792 135.2319 106.7518 118.0 135.2336 110.7291 121.2573 128.0122 110.6865 121.256 128.0569 119.8103 120.1998 119.9898 119.464 120.6734 119.8626 119.7984 120.2204 119.9808 119.4566 120.6805 119.8629 120.2116 119.8912 119.8969 120.2175 119.8885 119.8935 104.9909 127.4062 88.7491 126.9367 73.4924 97.5507 127.974 128.3198 103.6161 130.5289 106.7243 122.7462 130.5166 106.7274 122.7558 111.4556 122.3879 79.7427 39.3307 125.9851 85.2377 95.8943 122.5074 41.0111 111.4676 122.4686 125.9736 152.9451 112.3133 112.7854 112.2728 113.361 107.5185 107.8786 110.0798 109.9697 107.848 110.2289 110.3115 113.2633 107.7021 107.5107 107.6187 173.7899 110.0811 110.2925 113.1739 107.9552 108.1581 106.9959 79.2548 128.9926 120.8845 121.1526 117.9618 72.6223 120.8457 121.1908 117.9549 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 A90 A91 24 24 35 35 32 32 3 3 -1 -2 175.8929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 203.5287 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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 17 17 40 40 3 3 3 40 40 40 3 3 17 17 17 17 42 42 4 4 4 42 42 42 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 40 40 9 9 10 10 3 3 11 11 13 13 42 42 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 2 18 17 17 17 17 25 25 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 19 19 22 22 22 22 18 20 39 18 20 24 35 17 17 17 32 32 32 36 36 36 29 29 29 36 36 36 29 29 29 32 32 32 28 33 34 28 37 39 28 37 38 36 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 32 32 32 36 36 36 36 36 36 38 40 40 3 3 3 3 17 17 17 17 17 17 40 40 40 40 4 4 4 4 17 17 17 17 17 17 42 42 42 42 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 40 40 40 40 9 9 9 9 12 12 12 12 42 42 42 42 12 12 12 12 18 18 18 18 18 18 27 27 27 23 23 23 23 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 23 23 23 23 35 35 35 39 39 39 39 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 36 36 36 36 36 36 35 35 35 38 38 38 39 39 39 41 41 41 4 6 4 6 2 18 27 2 18 27 5 41 5 41 3 8 3 8 1 18 27 1 18 27 7 43 7 43 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 41 1 41 5 15 5 15 8 16 8 16 2 43 2 43 7 16 7 16 23 25 23 25 23 25 29 29 29 20 24 35 39 20 24 35 39 19 26 19 26 22 23 22 23 18 26 18 26 18 24 35 39 18 24 35 39 32 32 32 36 36 36 36 28 30 31 27 30 31 27 30 31 33 34 35 33 34 35 37 38 39 37 38 39 23 23 23 41 41 41 23 23 23 40 38 38 1.9333 -177.6641 -179.6961 0.7065 -2.7787 168.3148 69.7595 179.2647 -9.6418 -108.1972 -0.5533 179.0736 177.2311 -3.142 -1.6009 178.1288 179.5799 -0.6904 2.6522 -168.4969 -81.4399 -178.8283 10.0226 97.0796 0.5866 -178.328 -177.8077 3.2777 -0.2176 -179.9241 179.3456 -0.3609 -0.3655 179.6284 -179.8876 0.1063 0.3026 -179.7501 179.9815 -0.0712 -179.5758 0.2302 0.2908 -179.9032 0.0681 -179.5704 179.9345 0.296 -0.1406 -179.9466 179.8655 0.0595 179.4548 -0.2905 -0.3022 179.9525 -0.1042 178.8447 -179.8607 -0.9119 0.2007 179.9459 -179.7471 -0.0019 -170.7226 5.2502 -1.5065 174.4662 -76.4992 99.4735 58.6719 164.7127 -68.9196 175.8194 0.3152 95.1293 103.6109 -0.9306 -176.4347 -81.6207 -73.1391 -175.8138 0.9222 0.9207 177.6567 -0.1141 179.6893 -179.8188 -0.0154 -0.5845 -177.1816 179.6823 3.0853 0.6107 175.9184 77.6235 37.9613 -179.5671 -4.2593 -102.5543 -142.2164 -66.2863 -179.1217 -74.4763 -157.424 85.5626 -54.454 9.7981 37.4585 -84.4468 159.4793 61.739 -177.7965 -59.1088 -66.3414 54.1232 172.8109 56.5545 175.3666 -63.9404 -175.0951 -56.283 64.41 -172.8884 -53.868 65.9522 59.01 178.0305 -62.1494 43.9022 -78.1233 166.1085 134.3597 -105.3332 10.873 21.9965 -100.2424 143.6862 -125.2715 87.3193 -93.0432 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|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. 0.00001 0.00003 0.00030 0.00068 0.00099 0.00149 0.00202 0.00248 0.00285 0.00352 0.00494 0.00564 0.00654 0.00772 0.00845 0.00873 0.00969 0.01043 0.01471 0.01491 0.01566 0.01658 0.01794 0.01813 0.01860 0.02066 0.02247 0.02304 0.02337 0.02451 0.02474 0.02517 0.02560 0.02723 0.02784 0.02888 0.02990 0.03001 0.03355 0.04201 0.04358 0.04943 0.05104 0.05330 0.05690 0.06206 0.06731 0.07100 0.07334 0.07760 0.09320 0.09855 0.09971 0.10158 0.10467 0.10762 0.10921 0.11039 0.11189 0.11508 0.11765 0.11977 0.12060 0.12168 0.12229 0.12417 0.14400 0.14785 0.15459 0.15968 0.18272 0.19031 0.19176 0.19187 0.19297 0.19433 0.19888 0.21702 0.23081 0.23531 0.25468 0.27289 0.27776 0.27964 0.29150 0.30103 0.31414 0.32103 0.32910 0.33119 0.33409 0.33741 0.33938 0.34034 0.34284 0.34655 0.34950 0.35305 0.35498 0.36063 0.36173 0.36232 0.36309 0.36426 0.36440 0.36585 0.38109 0.38557 0.38805 0.39629 0.41621 0.42568 0.43529 0.43964 0.45473 0.46503 0.46963 0.47672 0.48117 0.49023 0.51614 0.51862 0.56824 Angle between quadratic step and forces= 86.79 degrees. 1 2 3 0.00179957 0.00005583 0.00000000 0.00003366 0.00000510 0.00000510 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 R50 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 A84 A85 A86 A87 A88 A89 A90 A91 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 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1.95954 1.97847 1.87662 1.88283 1.92126 1.91932 1.88231 1.92384 1.92531 1.97675 1.87976 1.87641 1.87838 3.03684 1.92128 1.92495 1.97526 1.88418 1.88772 1.86742 1.38388 2.25186 2.10983 2.11453 2.05881 1.26830 2.10916 2.11519 2.05869 3.07201 3.54878 0.03370 -3.10081 -3.13633 0.01234 -0.04841 2.93786 1.21670 3.12885 -0.16807 -1.88923 -0.00968 3.12533 3.09325 -0.05493 -0.02787 3.10893 3.13440 -0.01199 0.04619 -2.94103 -1.41965 -3.12132 0.17464 1.69602 0.01018 -3.11255 -3.10330 0.05715 -0.00382 -3.14020 3.13009 -0.00629 -0.00638 3.13510 -3.13956 0.00192 0.00527 -3.13723 3.14116 -0.00134 -3.13417 0.00403 0.00508 -3.13990 0.00120 -3.13401 3.14045 0.00524 -0.00246 -3.14066 3.13924 0.00104 3.13213 -0.00505 -0.00525 3.14076 -0.00180 3.12153 -3.13917 -0.01584 0.00347 3.14065 -3.13723 -0.00005 -2.98022 0.09105 -0.02670 3.04457 -1.33633 1.73494 1.02936 2.88066 -1.19737 3.06851 0.00531 1.65788 1.80850 -0.01633 -3.07952 -1.42696 -1.27634 -3.06842 0.01594 0.01616 3.10052 -0.00185 3.13617 -3.13828 -0.00026 -0.01026 -3.09219 3.13599 0.05407 0.01071 3.07048 1.35570 0.66253 -3.13412 -0.07434 -1.78912 -2.48229 -1.13941 -3.10827 -1.28479 -2.74838 1.49234 -0.95146 0.16635 0.65053 -1.47714 2.78014 1.07747 -3.10316 -1.03167 -1.15787 0.94469 3.01618 0.98751 3.06118 -1.11546 -3.05565 -0.98199 1.12456 -3.01765 -0.94035 1.15089 1.02988 3.10718 -1.08477 0.75054 -1.37913 2.88347 2.34466 -1.83876 0.18942 0.38704 -1.74645 2.51090 -2.18387 1.52407 -1.62392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.009540 0.001855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675587e-08 Optimization completed on the basis of negligible forces. -- 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 R50 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 23 23 24 25 27 28 28 28 29 29 32 32 32 36 36 36 38 40 42 3 17 40 4 17 42 4 6 8 9 10 40 9 11 12 13 42 12 14 15 16 18 27 23 25 20 21 25 22 23 24 35 39 35 26 29 29 32 36 30 31 33 34 35 37 38 39 41 41 43 1.4222 1.5653 1.4001 1.4226 1.5661 1.4 1.4782 1.3923 1.392 1.3967 1.0927 1.3962 1.397 1.0932 1.3964 1.0927 1.3965 1.3972 1.0932 1.0925 1.0925 1.5179 2.7377 1.368 1.368 1.3565 1.085 1.3791 1.0851 1.3792 1.0104 2.7868 3.9662 3.1172 1.0104 1.1109 1.447 1.4405 1.4426 1.1002 1.1013 1.1014 1.1017 1.1155 1.1022 1.1003 1.1119 3.823 1.096 1.0961 -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 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 A84 A85 A86 A87 A88 A89 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 18 18 20 20 20 24 35 18 18 19 17 29 29 32 27 27 27 28 28 30 28 28 28 33 33 34 23 28 28 28 37 37 38 36 23 1 1 5 38 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 27 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 35 36 36 36 36 36 36 38 39 40 40 40 41 42 42 42 17 40 40 17 42 42 4 6 6 3 8 8 10 40 40 9 11 11 13 42 42 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 35 39 24 35 39 39 39 19 26 26 29 32 36 36 28 30 31 30 31 31 33 34 35 34 35 35 32 37 38 39 38 39 39 41 36 5 41 41 40 7 43 43 106.7611 117.9792 135.2319 106.7518 118.0 135.2336 110.7291 121.2573 128.0122 110.6865 121.256 128.0569 119.8103 120.1998 119.9898 119.464 120.6734 119.8626 119.7984 120.2204 119.9808 119.4566 120.6805 119.8629 120.2116 119.8912 119.8969 120.2175 119.8885 119.8935 104.9909 127.4062 88.7491 126.9367 73.4924 97.5507 127.974 128.3198 103.6161 130.5289 106.7243 122.7462 130.5166 106.7274 122.7558 111.4556 122.3879 79.7427 39.3307 125.9851 85.2377 95.8943 122.5074 41.0111 111.4676 122.4686 125.9736 152.9451 112.3133 112.7854 112.2728 113.361 107.5185 107.8786 110.0798 109.9697 107.848 110.2289 110.3115 113.2633 107.7021 107.5107 107.6187 173.7899 110.0811 110.2925 113.1739 107.9552 108.1581 106.9959 79.2548 128.9926 120.8845 121.1526 117.9618 72.6223 120.8457 121.1908 117.9549 -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 A90 24 35 32 3 -1 175.8929 -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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 17 17 40 40 3 3 3 40 40 40 3 3 17 17 17 17 42 42 4 4 4 42 42 42 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 40 40 9 9 10 10 3 3 11 11 13 13 42 42 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 2 18 17 17 17 17 25 25 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 19 19 22 22 22 22 18 20 39 18 20 24 35 17 17 17 32 32 32 36 36 36 29 29 29 36 36 36 29 29 29 32 32 32 28 33 34 28 37 39 28 37 38 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 32 32 32 36 36 36 36 36 36 38 40 3 3 3 3 17 17 17 17 17 17 40 40 40 40 4 4 4 4 17 17 17 17 17 17 42 42 42 42 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 40 40 40 40 9 9 9 9 12 12 12 12 42 42 42 42 12 12 12 12 18 18 18 18 18 18 27 27 27 23 23 23 23 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 23 23 23 23 35 35 35 39 39 39 39 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 36 36 36 36 36 36 35 35 35 38 38 38 39 39 39 41 41 4 6 4 6 2 18 27 2 18 27 5 41 5 41 3 8 3 8 1 18 27 1 18 27 7 43 7 43 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 41 1 41 5 15 5 15 8 16 8 16 2 43 2 43 7 16 7 16 23 25 23 25 23 25 29 29 29 20 24 35 39 20 24 35 39 19 26 19 26 22 23 22 23 18 26 18 26 18 24 35 39 18 24 35 39 32 32 32 36 36 36 36 28 30 31 27 30 31 27 30 31 33 34 35 33 34 35 37 38 39 37 38 39 23 23 23 41 41 41 23 23 23 40 38 1.9333 -177.6641 -179.6961 0.7065 -2.7787 168.3148 69.7595 179.2647 -9.6418 -108.1972 -0.5533 179.0736 177.2311 -3.142 -1.6009 178.1288 179.5799 -0.6904 2.6522 -168.4969 -81.4399 -178.8283 10.0226 97.0796 0.5866 -178.328 -177.8077 3.2777 -0.2176 -179.9241 179.3456 -0.3609 -0.3655 179.6284 -179.8876 0.1063 0.3026 -179.7501 179.9815 -0.0712 -179.5758 0.2302 0.2908 -179.9032 0.0681 -179.5704 179.9345 0.296 -0.1406 -179.9466 179.8655 0.0595 179.4548 -0.2905 -0.3022 179.9525 -0.1042 178.8447 -179.8607 -0.9119 0.2007 179.9459 -179.7471 -0.0019 -170.7226 5.2502 -1.5065 174.4662 -76.4992 99.4735 58.6719 164.7127 -68.9196 175.8194 0.3152 95.1293 103.6109 -0.9306 -176.4347 -81.6207 -73.1391 -175.8138 0.9222 0.9207 177.6567 -0.1141 179.6893 -179.8188 -0.0154 -0.5845 -177.1816 179.6823 3.0853 0.6107 175.9184 77.6235 37.9613 -179.5671 -4.2593 -102.5543 -142.2164 -66.2863 -179.1217 -74.4763 -157.424 85.5626 -54.454 9.7981 37.4585 -84.4468 159.4793 61.739 -177.7965 -59.1088 -66.3414 54.1232 172.8109 56.5545 175.3666 -63.9404 -175.0951 -56.283 64.41 -172.8884 -53.868 65.9522 59.01 178.0305 -62.1494 43.9022 -78.1233 166.1085 134.3597 -105.3332 10.873 21.9965 -100.2424 143.6862 -125.2715 87.3193 -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|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 435 A 413 A 413 697 435 78 77 1723.5286097441 43 43 43 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 -0.0372350084 0.000000 2.484128 0.000000 1.422178 2.386312 0.000000 2.386614 1.422559 1.478218 0.000000 2.432412 4.824208 2.784649 4.252399 0.000000 2.452785 3.734911 1.392346 2.580454 2.421941 0.000000 4.823953 2.432115 4.252133 2.784508 6.986715 5.308387 0.000000 3.734976 2.452794 2.580625 1.391989 5.308520 3.193755 2.421965 0.000000 2.817445 4.768079 2.409088 3.822048 1.396651 1.396992 6.600508 4.579894 0.000000 3.419806 5.867290 3.877301 5.344144 1.092674 3.410254 8.069789 6.391634 2.159142 0.000000 3.445748 4.223019 2.164842 2.869135 3.411014 1.093154 5.329248 2.976404 2.160406 4.309753 0.000000 4.768040 2.817192 3.822144 2.408852 6.600704 4.580032 1.396408 1.397180 5.956693 7.691924 4.354688 0.000000 5.867070 3.419588 5.343906 3.877193 8.069828 6.391532 1.092714 3.410242 7.691758 9.149911 6.366384 2.158829 0.000000 4.223373 3.445874 2.869752 2.164600 5.329629 2.976747 3.410987 1.093160 4.354788 6.366739 2.400011 2.160582 4.309636 0.000000 3.909888 5.784436 3.400100 4.730033 2.159834 2.160202 7.468378 5.294405 1.092465 2.484289 2.485827 6.691171 8.550355 4.872129 0.000000 5.784455 3.909631 4.730256 3.399822 7.468646 5.294659 2.159585 2.160331 6.691246 8.550601 4.872182 1.092462 2.483825 2.485963 7.315938 0.000000 1.565292 1.566073 2.399307 2.400104 3.963611 3.737294 3.964345 3.737924 4.350049 4.886663 4.558196 4.350737 4.887528 4.558886 5.439437 5.440154 0.000000 2.764160 2.759244 3.862532 3.861117 4.866107 5.139452 4.858937 5.136895 5.546349 5.603527 6.021758 5.541295 5.595551 6.020713 6.632391 6.627368 1.517863 0.000000 4.668164 5.007756 5.948059 6.111020 6.223073 7.097069 6.927416 7.390136 7.210337 6.659669 8.065774 7.739102 7.515675 8.262086 8.241829 8.811450 3.745865 2.270263 0.000000 5.011811 4.654910 6.107151 5.937541 6.937339 7.387447 6.200448 7.082455 7.742573 7.529252 8.255380 7.190402 6.634395 8.052981 8.814723 8.220583 3.744247 2.270272 1.356544 0.000000 5.461471 6.049289 6.802981 7.093551 6.715836 7.864186 8.009903 8.400603 7.822499 6.997222 8.873680 8.800430 8.597784 9.236671 8.807102 9.876084 4.716467 3.295682 1.085044 2.220477 0.000000 6.050792 5.444374 7.084612 6.786433 8.017029 8.391804 6.685486 7.841445 8.798938 8.609532 9.222373 7.793638 6.963520 8.851979 9.873809 8.775677 4.713919 3.295768 2.220380 1.085057 2.766566 0.000000 4.039164 3.305411 4.966832 4.633550 6.221532 6.308180 4.854250 5.734026 6.839831 6.965082 7.101841 5.820454 5.355632 6.726901 7.928639 6.856861 2.594366 1.368027 2.195341 1.379239 3.263174 2.167740 0.000000 4.412907 3.061959 5.093483 4.465591 6.744593 6.474977 4.135457 5.381196 7.188863 7.579805 7.148605 5.242425 4.503282 6.431822 8.273385 6.223716 2.863862 2.091249 3.171880 2.135648 4.217008 2.562586 1.010432 0.000000 3.322989 4.041141 4.650793 4.978330 4.879271 5.755578 6.220340 6.319700 5.845374 5.380915 6.747707 6.845730 6.960672 7.117591 6.882906 7.935376 2.598135 1.367997 1.379063 2.195157 2.167472 3.262968 2.150362 3.120733 0.000000 3.089756 4.425127 4.498784 5.120234 4.173437 5.421480 6.756541 6.504232 5.284792 4.538405 6.473117 7.211385 7.587766 7.184223 6.267942 8.298102 2.871618 2.091972 2.135344 3.172072 2.561680 4.217112 3.121421 4.055262 1.010390 0.000000 3.123790 2.740641 3.230578 3.019387 4.851040 4.192442 4.159251 3.841656 4.909688 5.740766 4.725742 4.338136 4.980260 4.500693 5.826513 5.241761 2.737704 3.300155 4.927331 4.774453 5.796978 5.529202 3.815355 3.814824 4.111760 4.369108 0.000000 4.389154 4.730121 4.858209 5.047768 5.473040 5.566003 6.232053 5.923765 5.840946 6.062925 6.208432 6.460375 6.957692 6.457490 6.642725 7.315419 4.205539 4.168349 4.872874 5.008473 5.428439 5.673418 4.594868 4.878743 4.357294 4.465962 2.145423 0.000000 3.939445 3.839969 4.017587 3.962818 5.263505 4.738808 5.064615 4.643320 5.311666 6.044611 5.211837 5.148057 5.818983 5.152419 6.116324 5.944321 3.761124 4.170105 5.473113 5.402049 6.223566 6.094674 4.631863 4.679755 4.762032 4.934605 1.110889 1.447045 0.000000 3.953029 4.207589 3.786132 3.948921 4.847987 4.196501 5.428719 4.514668 4.708680 5.602266 4.567877 5.225020 6.262163 4.796497 5.383743 5.942407 4.177851 4.844461 6.258799 6.318123 6.974544 7.081922 5.501242 5.580406 5.392468 5.390933 1.783365 2.097059 1.100228 0.000000 4.866208 4.282681 4.801063 4.460972 6.306431 5.537042 4.989842 4.889805 6.245146 7.115802 5.863315 5.135008 5.583259 5.419732 7.016159 5.808777 4.494809 4.846992 6.103249 5.825069 6.878855 6.366938 5.051517 4.911776 5.547531 5.848511 1.788315 2.096491 1.101284 1.779343 0.000000 4.981088 4.930699 5.632700 5.608792 6.407983 6.563559 6.308333 6.523093 6.906948 7.003742 7.252697 6.831567 6.885375 7.229756 7.799390 7.719411 4.366110 3.877326 4.137494 4.066030 4.673969 4.542922 3.897539 4.168246 4.014621 4.388834 2.730511 1.440545 2.398330 3.349793 2.654869 0.000000 5.726291 5.254778 6.204327 5.953515 7.286503 7.157569 6.219902 6.685931 7.648244 7.947071 7.732677 6.801786 6.656363 7.413644 8.527629 7.598223 4.984044 4.561233 4.903396 4.566526 5.483293 4.852472 4.341537 4.378090 4.889021 5.371972 3.053298 2.094131 2.637363 3.638903 2.414180 1.101375 0.000000 5.671652 5.883220 6.465233 6.579208 6.871221 7.339791 7.364941 7.559159 7.518390 7.326587 8.092057 7.910010 7.931018 8.246852 8.378600 8.812259 5.131156 4.435643 4.140924 4.260812 4.426405 4.651215 4.428385 4.844244 4.243876 4.538727 3.755216 2.095390 3.353335 4.178511 3.641199 1.101682 1.778937 0.000000 4.443479 4.237871 5.226064 5.125635 6.148143 6.315268 5.734276 6.137811 6.714734 6.799597 7.064604 6.397546 6.309211 6.949694 7.691930 7.353967 3.577536 2.877457 3.196879 3.005008 3.884894 3.557652 2.786752 3.117185 3.106459 3.656612 2.610728 2.142131 2.746689 3.754064 3.110265 1.115464 1.787900 1.789381 0.000000 3.836807 4.925383 4.545239 5.134094 4.449248 5.106629 6.836700 6.199744 5.059292 4.874561 5.908116 6.971890 7.685160 6.652019 5.835141 7.895368 4.025132 3.987197 4.544479 5.055437 4.958503 5.880433 4.745197 5.267717 3.839137 3.634949 2.775713 1.442641 2.406679 2.628112 3.353426 2.394101 3.347773 2.633275 2.746858 0.000000 4.720508 5.901094 5.555839 6.193290 5.103388 6.076074 7.838847 7.290431 5.869074 5.335724 6.912381 8.041979 8.651550 7.748715 6.586372 8.974143 4.874075 4.571760 4.596039 5.258285 4.774773 6.007941 5.230479 5.853409 4.124340 3.859020 3.797235 2.094710 3.356133 3.612384 4.172043 2.651516 3.635975 2.409734 3.112450 1.102152 0.000000 3.846894 5.197930 4.328327 5.101902 3.959881 4.596428 7.083092 6.077464 4.421807 4.333123 5.332397 6.999763 7.997328 6.353788 5.062968 7.862805 4.408510 4.686647 5.476679 6.027037 5.891081 6.899646 5.592465 6.071236 4.608397 4.251211 3.087493 2.095938 2.628278 2.367090 3.611239 3.348143 4.175998 3.638062 3.753802 1.100319 1.781330 0.000000 2.970831 4.251452 3.926766 4.576113 3.829571 4.642220 6.384358 5.788656 4.596259 4.320266 5.558040 6.587865 7.269651 6.318063 5.489350 7.583434 3.122930 3.034509 3.729564 4.330859 4.224296 5.265153 3.966172 4.588994 2.836555 2.580431 2.680901 2.140135 2.769484 3.082536 3.789954 2.726773 3.750630 3.050894 2.610769 1.111950 1.793049 1.778314 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4.969110 4.572390 5.357453 5.425523 6.354211 4.635324 5.886399 6.828624 6.264943 5.308812 5.261633 5.792605 0.000000 4.475019 2.179679 4.565615 3.428910 6.895782 5.901863 2.141695 3.897847 6.941825 7.893130 6.297998 3.399746 2.456525 4.990855 7.963870 4.293458 3.084545 3.338371 5.107533 4.213249 6.185995 4.611775 2.932677 2.098424 4.670566 5.414872 3.876984 5.628412 4.872928 5.569664 4.930366 5.293233 5.305227 6.216606 4.453451 6.164020 7.000205 6.707786 5.557343 5.792948 6.149215 1.096117 0.000000 C18H21BN3(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 0 269.0236999999999 AuxInfo=1/0/N:9,12,5,7,6,8,40,42,19,20,3,4,1,2,18,17,25,23;29,32,36,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:43nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHHNCHHCHHHCHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s27s28;s29;s29;s28;s32;s32;s32;s28;s36;s36;s36;s1s5;s40;s2s7;s42;/rC:.7246,1.0616,-.9319;1.0029,-1.3679,-.4948;2.0163,.7906,-.4021;2.1834,-.6555,-.1447;1.3261,3.4168,-1.0189;2.9348,1.8129,-.1791;2.1145,-3.4184,.1947;3.2974,-1.3122,.3704;2.5856,3.1298,-.488;1.0624,4.4484,-1.2646;3.923,1.5945,.2342;3.2595,-2.6984,.5417;2.0956,-4.5033,.3231;4.1983,-.7548,.6402;3.3011,3.9374,-.3166;4.1301,-3.2212,.9446;-.0371,-.3048,-.9854;-1.5173,-.526,-1.2383;-3.7253,-.1668,-1.6256;-3.5726,-1.4846,-1.3426;-4.6161,.4043,-1.8656;-4.3052,-2.2831,-1.2868;-2.2273,-1.6892,-1.1179;-1.7991,-2.5569,-.8269;-2.4695,.3999,-1.5662;-2.2538,1.3792,-1.6901;-.1382,-.2872,1.7504;-1.7172,.8063,2.7064;-.4232,.1591,2.727;.3577,.8845,3.0001;-.4163,-.644,3.4805;-2.7839,-.1132,2.403;-2.7846,-.9465,3.1231;-3.7589,.3944,2.477;-2.7089,-.5531,1.3807;-1.7445,1.9739,1.8595;-2.7049,2.5023,1.9743;-.9393,2.6688,2.1416;-1.6062,1.7364,.7821;.4059,2.39,-1.2386;-.5689,2.6557,-1.6633;.9974,-2.757,-.32;.1257,-3.3606,-.5981; 0.3231815 0.2470972 0.2029194 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= 434 434 434 434 434 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -886.744753430797 -886.744753431 1 0.7646 8.766964854766e+02 -5.500312582565e+03 2.013379968922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572474538 LenY= 1572284872 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. 0.7646 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 12969 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.20D-14 1.00D-09 XBig12= 3.42D+02 9.21D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.20D-14 1.00D-09 XBig12= 4.05D+01 1.37D+00. 129 vectors produced by pass 2 Test12= 5.20D-14 1.00D-09 XBig12= 9.22D-01 1.75D-01. 129 vectors produced by pass 3 Test12= 5.20D-14 1.00D-09 XBig12= 1.76D-02 1.96D-02. 129 vectors produced by pass 4 Test12= 5.20D-14 1.00D-09 XBig12= 2.14D-04 2.55D-03. 129 vectors produced by pass 5 Test12= 5.20D-14 1.00D-09 XBig12= 1.94D-06 2.53D-04. 129 vectors produced by pass 6 Test12= 5.20D-14 1.00D-09 XBig12= 1.43D-08 1.22D-05. 74 vectors produced by pass 7 Test12= 5.20D-14 1.00D-09 XBig12= 1.29D-10 1.01D-06. 18 vectors produced by pass 8 Test12= 5.20D-14 1.00D-09 XBig12= 9.78D-13 7.93D-08. 3 vectors produced by pass 9 Test12= 5.20D-14 1.00D-09 XBig12= 8.65D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 998 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.920 10.152 279.017 42.989 -18.813 143.330 312.515 8.133 315.622 48.087 -21.715 170.941 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 43 C C C C C C C C C H H C H H H H B C C C H H N H N H H N C H H C H H H C H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 1 13 1 -0.03229 -0.03213 0.01159 0.01132 -0.01184 -0.01193 -0.01173 -0.01172 0.01537 0.00048 0.00050 0.01527 0.00047 0.00048 -0.00128 -0.00127 0.04172 -0.02277 -0.00238 -0.00286 -0.00049 -0.00045 0.04359 -0.00234 0.04384 -0.00237 0.00001 0.00211 0.00323 0.00005 0.00009 -0.00004 0.00002 0.00000 0.00013 -0.00010 0.00007 0.00002 0.00012 0.01503 -0.00126 0.01481 -0.00126 -36.30119 -36.11908 13.02757 12.72135 -13.31105 -13.41364 -13.18554 -13.17649 17.28397 2.15395 2.21449 17.16703 2.10397 2.16576 -5.70617 -5.68327 59.83828 -25.59361 -2.67360 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AuxInfo=1/0/N:9,12,5,7,6,8,40,42,19,20,3,4,1,2,18,17,25,23;29,32,36,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:43nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHHNCHHCHHHCHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s27s28;s29;s29;s28;s32;s32;s32;s28;s36;s36;s36;s1s5;s40;s2s7;s42;/rC:-.4903,-.9939,-1.1331;-1.2207,1.2247,-.2874;-1.8211,-1.0584,-.6357;-2.2571,.2623,-.1351;-.6457,-3.3612,-1.6703;-2.5403,-2.2506,-.6489;-2.7056,2.8827,.6931;-3.484,.6048,.4263;-1.9479,-3.4048,-1.1671;-.1913,-4.2662,-2.0804;-3.5606,-2.2907,-.2586;-3.7058,1.9199,.8429;-2.8896,3.9112,1.0131;-4.2725,-.1433,.5426;-2.506,-4.3438,-1.1818;-4.6663,2.1967,1.2836;.0078,.4717,-.9009;1.4272,.9943,-1.0284;3.6715,1.1094,-1.3509;3.2726,2.3041,-.8471;4.6573,.7594,-1.639;3.8442,3.1954,-.61;1.908,2.2222,-.6643;1.3211,2.9315,-.2478;2.5405,.3283,-1.4626;2.5116,-.6337,-1.7702;.0505,-.0329,1.7896;1.7826,-.9871,2.6217;.3913,-.5943,2.6855;-.2484,-1.4842,2.7819;.2202,.0416,3.5682;2.6681,.1466,2.5459;2.4996,.8193,3.4016;3.718,-.1851,2.5822;2.5358,.7475,1.6155;2.0429,-1.9546,1.5837;3.0815,-2.3165,1.6555;1.3735,-2.821,1.693;1.8868,-1.5504,.5597;.0742,-2.165,-1.6529;1.0904,-2.1708,-2.0636;-1.4748,2.5362,.1315;-.7233,3.3254,.0137; Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 123 C1[X(C18H21BN3)] 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 0 269.0236999999999 AuxInfo=1/0/N:9,12,5,7,6,8,40,42,19,20,3,4,1,2,18,17,25,23;29,32,36,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:43nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHHNCHHCHHHCHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s27s28;s29;s29;s28;s32;s32;s32;s28;s36;s36;s36;s1s5;s40;s2s7;s42;/rC:-.4903,-.9939,-1.1331;-1.2207,1.2247,-.2874;-1.8211,-1.0584,-.6357;-2.2571,.2623,-.1351;-.6457,-3.3612,-1.6703;-2.5403,-2.2506,-.6489;-2.7056,2.8827,.6931;-3.484,.6048,.4263;-1.9479,-3.4048,-1.1671;-.1913,-4.2662,-2.0804;-3.5606,-2.2907,-.2586;-3.7058,1.9199,.8429;-2.8896,3.9112,1.0131;-4.2725,-.1433,.5426;-2.506,-4.3438,-1.1818;-4.6663,2.1967,1.2836;.0078,.4717,-.9009;1.4272,.9943,-1.0284;3.6715,1.1094,-1.3509;3.2726,2.3041,-.8471;4.6573,.7594,-1.639;3.8442,3.1954,-.61;1.908,2.2222,-.6643;1.3211,2.9315,-.2478;2.5405,.3283,-1.4626;2.5116,-.6337,-1.7702;.0505,-.0329,1.7896;1.7826,-.9871,2.6217;.3913,-.5943,2.6855;-.2484,-1.4842,2.7819;.2202,.0416,3.5682;2.6681,.1466,2.5459;2.4996,.8193,3.4016;3.718,-.1851,2.5822;2.5358,.7475,1.6155;2.0429,-1.9546,1.5837;3.0815,-2.3165,1.6555;1.3735,-2.821,1.693;1.8868,-1.5504,.5597;.0742,-2.165,-1.6529;1.0904,-2.1708,-2.0636;-1.4748,2.5362,.1315;-.7233,3.3254,.0137; chk=29_TMA_a.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 43 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 1 2 0 1 1 0 1 1 1 0 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "29_TMA_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 976 A 976 1479 1107 78 77 1723.5286097441 43 43 43 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 -0.0372350084 0.000000 2.484128 0.000000 1.422178 2.386312 0.000000 2.386614 1.422559 1.478218 0.000000 2.432412 4.824208 2.784649 4.252399 0.000000 2.452785 3.734911 1.392346 2.580454 2.421941 0.000000 4.823953 2.432115 4.252133 2.784508 6.986715 5.308387 0.000000 3.734976 2.452794 2.580625 1.391989 5.308520 3.193755 2.421965 0.000000 2.817445 4.768079 2.409088 3.822048 1.396651 1.396992 6.600508 4.579894 0.000000 3.419806 5.867290 3.877301 5.344144 1.092674 3.410254 8.069789 6.391634 2.159142 0.000000 3.445748 4.223019 2.164842 2.869135 3.411014 1.093154 5.329248 2.976404 2.160406 4.309753 0.000000 4.768040 2.817192 3.822144 2.408852 6.600704 4.580032 1.396408 1.397180 5.956693 7.691924 4.354688 0.000000 5.867070 3.419588 5.343906 3.877193 8.069828 6.391532 1.092714 3.410242 7.691758 9.149911 6.366384 2.158829 0.000000 4.223373 3.445874 2.869752 2.164600 5.329629 2.976747 3.410987 1.093160 4.354788 6.366739 2.400011 2.160582 4.309636 0.000000 3.909888 5.784436 3.400100 4.730033 2.159834 2.160202 7.468378 5.294405 1.092465 2.484289 2.485827 6.691171 8.550355 4.872129 0.000000 5.784455 3.909631 4.730256 3.399822 7.468646 5.294659 2.159585 2.160331 6.691246 8.550601 4.872182 1.092462 2.483825 2.485963 7.315938 0.000000 1.565292 1.566073 2.399307 2.400104 3.963611 3.737294 3.964345 3.737924 4.350049 4.886663 4.558196 4.350737 4.887528 4.558886 5.439437 5.440154 0.000000 2.764160 2.759244 3.862532 3.861117 4.866107 5.139452 4.858937 5.136895 5.546349 5.603527 6.021758 5.541295 5.595551 6.020713 6.632391 6.627368 1.517863 0.000000 4.668164 5.007756 5.948059 6.111020 6.223073 7.097069 6.927416 7.390136 7.210337 6.659669 8.065774 7.739102 7.515675 8.262086 8.241829 8.811450 3.745865 2.270263 0.000000 5.011811 4.654910 6.107151 5.937541 6.937339 7.387447 6.200448 7.082455 7.742573 7.529252 8.255380 7.190402 6.634395 8.052981 8.814723 8.220583 3.744247 2.270272 1.356544 0.000000 5.461471 6.049289 6.802981 7.093551 6.715836 7.864186 8.009903 8.400603 7.822499 6.997222 8.873680 8.800430 8.597784 9.236671 8.807102 9.876084 4.716467 3.295682 1.085044 2.220477 0.000000 6.050792 5.444374 7.084612 6.786433 8.017029 8.391804 6.685486 7.841445 8.798938 8.609532 9.222373 7.793638 6.963520 8.851979 9.873809 8.775677 4.713919 3.295768 2.220380 1.085057 2.766566 0.000000 4.039164 3.305411 4.966832 4.633550 6.221532 6.308180 4.854250 5.734026 6.839831 6.965082 7.101841 5.820454 5.355632 6.726901 7.928639 6.856861 2.594366 1.368027 2.195341 1.379239 3.263174 2.167740 0.000000 4.412907 3.061959 5.093483 4.465591 6.744593 6.474977 4.135457 5.381196 7.188863 7.579805 7.148605 5.242425 4.503282 6.431822 8.273385 6.223716 2.863862 2.091249 3.171880 2.135648 4.217008 2.562586 1.010432 0.000000 3.322989 4.041141 4.650793 4.978330 4.879271 5.755578 6.220340 6.319700 5.845374 5.380915 6.747707 6.845730 6.960672 7.117591 6.882906 7.935376 2.598135 1.367997 1.379063 2.195157 2.167472 3.262968 2.150362 3.120733 0.000000 3.089756 4.425127 4.498784 5.120234 4.173437 5.421480 6.756541 6.504232 5.284792 4.538405 6.473117 7.211385 7.587766 7.184223 6.267942 8.298102 2.871618 2.091972 2.135344 3.172072 2.561680 4.217112 3.121421 4.055262 1.010390 0.000000 3.123790 2.740641 3.230578 3.019387 4.851040 4.192442 4.159251 3.841656 4.909688 5.740766 4.725742 4.338136 4.980260 4.500693 5.826513 5.241761 2.737704 3.300155 4.927331 4.774453 5.796978 5.529202 3.815355 3.814824 4.111760 4.369108 0.000000 4.389154 4.730121 4.858209 5.047768 5.473040 5.566003 6.232053 5.923765 5.840946 6.062925 6.208432 6.460375 6.957692 6.457490 6.642725 7.315419 4.205539 4.168349 4.872874 5.008473 5.428439 5.673418 4.594868 4.878743 4.357294 4.465962 2.145423 0.000000 3.939445 3.839969 4.017587 3.962818 5.263505 4.738808 5.064615 4.643320 5.311666 6.044611 5.211837 5.148057 5.818983 5.152419 6.116324 5.944321 3.761124 4.170105 5.473113 5.402049 6.223566 6.094674 4.631863 4.679755 4.762032 4.934605 1.110889 1.447045 0.000000 3.953029 4.207589 3.786132 3.948921 4.847987 4.196501 5.428719 4.514668 4.708680 5.602266 4.567877 5.225020 6.262163 4.796497 5.383743 5.942407 4.177851 4.844461 6.258799 6.318123 6.974544 7.081922 5.501242 5.580406 5.392468 5.390933 1.783365 2.097059 1.100228 0.000000 4.866208 4.282681 4.801063 4.460972 6.306431 5.537042 4.989842 4.889805 6.245146 7.115802 5.863315 5.135008 5.583259 5.419732 7.016159 5.808777 4.494809 4.846992 6.103249 5.825069 6.878855 6.366938 5.051517 4.911776 5.547531 5.848511 1.788315 2.096491 1.101284 1.779343 0.000000 4.981088 4.930699 5.632700 5.608792 6.407983 6.563559 6.308333 6.523093 6.906948 7.003742 7.252697 6.831567 6.885375 7.229756 7.799390 7.719411 4.366110 3.877326 4.137494 4.066030 4.673969 4.542922 3.897539 4.168246 4.014621 4.388834 2.730511 1.440545 2.398330 3.349793 2.654869 0.000000 5.726291 5.254778 6.204327 5.953515 7.286503 7.157569 6.219902 6.685931 7.648244 7.947071 7.732677 6.801786 6.656363 7.413644 8.527629 7.598223 4.984044 4.561233 4.903396 4.566526 5.483293 4.852472 4.341537 4.378090 4.889021 5.371972 3.053298 2.094131 2.637363 3.638903 2.414180 1.101375 0.000000 5.671652 5.883220 6.465233 6.579208 6.871221 7.339791 7.364941 7.559159 7.518390 7.326587 8.092057 7.910010 7.931018 8.246852 8.378600 8.812259 5.131156 4.435643 4.140924 4.260812 4.426405 4.651215 4.428385 4.844244 4.243876 4.538727 3.755216 2.095390 3.353335 4.178511 3.641199 1.101682 1.778937 0.000000 4.443479 4.237871 5.226064 5.125635 6.148143 6.315268 5.734276 6.137811 6.714734 6.799597 7.064604 6.397546 6.309211 6.949694 7.691930 7.353967 3.577536 2.877457 3.196879 3.005008 3.884894 3.557652 2.786752 3.117185 3.106459 3.656612 2.610728 2.142131 2.746689 3.754064 3.110265 1.115464 1.787900 1.789381 0.000000 3.836807 4.925383 4.545239 5.134094 4.449248 5.106629 6.836700 6.199744 5.059292 4.874561 5.908116 6.971890 7.685160 6.652019 5.835141 7.895368 4.025132 3.987197 4.544479 5.055437 4.958503 5.880433 4.745197 5.267717 3.839137 3.634949 2.775713 1.442641 2.406679 2.628112 3.353426 2.394101 3.347773 2.633275 2.746858 0.000000 4.720508 5.901094 5.555839 6.193290 5.103388 6.076074 7.838847 7.290431 5.869074 5.335724 6.912381 8.041979 8.651550 7.748715 6.586372 8.974143 4.874075 4.571760 4.596039 5.258285 4.774773 6.007941 5.230479 5.853409 4.124340 3.859020 3.797235 2.094710 3.356133 3.612384 4.172043 2.651516 3.635975 2.409734 3.112450 1.102152 0.000000 3.846894 5.197930 4.328327 5.101902 3.959881 4.596428 7.083092 6.077464 4.421807 4.333123 5.332397 6.999763 7.997328 6.353788 5.062968 7.862805 4.408510 4.686647 5.476679 6.027037 5.891081 6.899646 5.592465 6.071236 4.608397 4.251211 3.087493 2.095938 2.628278 2.367090 3.611239 3.348143 4.175998 3.638062 3.753802 1.100319 1.781330 0.000000 2.970831 4.251452 3.926766 4.576113 3.829571 4.642220 6.384358 5.788656 4.596259 4.320266 5.558040 6.587865 7.269651 6.318063 5.489350 7.583434 3.122930 3.034509 3.729564 4.330859 4.224296 5.265153 3.966172 4.588994 2.836555 2.580431 2.680901 2.140135 2.769484 3.082536 3.789954 2.726773 3.750630 3.050894 2.610769 1.111950 1.793049 1.778314 0.000000 1.400126 3.877051 2.418948 3.692004 1.396203 2.801931 6.221760 4.965479 2.421113 2.160658 3.895070 6.099491 7.267160 5.272726 3.409780 7.079588 2.742701 3.493110 4.873773 5.554500 5.436665 6.635890 4.856729 5.431721 3.512177 2.880864 4.049336 4.751687 4.624951 4.498378 5.670208 5.449958 6.351105 5.927388 5.022422 3.794190 4.473533 3.648764 2.925571 0.000000 2.179307 4.474967 3.428230 4.565643 2.141429 3.897339 6.895388 5.901577 3.399599 2.456383 4.990364 6.941511 7.892805 6.297910 4.293432 7.963581 3.083314 3.347084 4.234400 5.125156 4.635691 6.204285 4.682425 5.420691 2.951213 2.113914 4.527572 4.881886 5.052612 5.073766 6.113119 5.395145 6.387106 5.694883 4.913423 3.775881 4.221142 3.822971 2.810876 1.096033 0.000000 3.876852 1.400015 3.691859 2.419446 6.221926 4.965625 1.396509 2.802496 6.099592 7.267261 5.272707 2.421419 2.160869 3.895639 7.079669 3.410034 2.743345 3.484869 5.542316 4.852772 6.625251 5.410773 3.489295 2.849102 4.851606 5.436479 3.417006 5.405994 4.450304 4.969110 4.572390 5.357453 5.425523 6.354211 4.635324 5.886399 6.828624 6.264943 5.308812 5.261633 5.792605 0.000000 4.475019 2.179679 4.565615 3.428910 6.895782 5.901863 2.141695 3.897847 6.941825 7.893130 6.297998 3.399746 2.456525 4.990855 7.963870 4.293458 3.084545 3.338371 5.107533 4.213249 6.185995 4.611775 2.932677 2.098424 4.670566 5.414872 3.876984 5.628412 4.872928 5.569664 4.930366 5.293233 5.305227 6.216606 4.453451 6.164020 7.000205 6.707786 5.557343 5.792948 6.149215 1.096117 0.000000 C18H21BN3(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 0 269.0236999999999 AuxInfo=1/0/N:9,12,5,7,6,8,40,42,19,20,3,4,1,2,18,17,25,23;29,32,36,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:43nC3C3C3C3C3C3C3C3C3HHC3HHHHBC3C3C3HHNHNHHNCHHCHHHCHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;;;s27s28;s29;s29;s28;s32;s32;s32;s28;s36;s36;s36;s1s5;s40;s2s7;s42;/rC:.7246,1.0616,-.9319;1.0029,-1.3679,-.4948;2.0163,.7906,-.4021;2.1834,-.6555,-.1447;1.3261,3.4168,-1.0189;2.9348,1.8129,-.1791;2.1145,-3.4184,.1947;3.2974,-1.3122,.3704;2.5856,3.1298,-.488;1.0624,4.4484,-1.2646;3.923,1.5945,.2342;3.2595,-2.6984,.5417;2.0956,-4.5033,.3231;4.1983,-.7548,.6402;3.3011,3.9374,-.3166;4.1301,-3.2212,.9446;-.0371,-.3048,-.9854;-1.5173,-.526,-1.2383;-3.7253,-.1668,-1.6256;-3.5726,-1.4846,-1.3426;-4.6161,.4043,-1.8656;-4.3052,-2.2831,-1.2868;-2.2273,-1.6892,-1.1179;-1.7991,-2.5569,-.8269;-2.4695,.3999,-1.5662;-2.2538,1.3792,-1.6901;-.1382,-.2872,1.7504;-1.7172,.8063,2.7064;-.4232,.1591,2.727;.3577,.8845,3.0001;-.4163,-.644,3.4805;-2.7839,-.1132,2.403;-2.7846,-.9465,3.1231;-3.7589,.3944,2.477;-2.7089,-.5531,1.3807;-1.7445,1.9739,1.8595;-2.7049,2.5023,1.9743;-.9393,2.6688,2.1416;-1.6062,1.7364,.7821;.4059,2.39,-1.2386;-.5689,2.6557,-1.6633;.9974,-2.757,-.32;.1257,-3.3606,-.5981; 0.3231815 0.2470972 0.2029194 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= 1098 1098 1098 1098 1098 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -887.237410792130 -887.458075720400 -0.220664928270 -887.686259039318 -0.228183318919 -887.686556961813 -0.000297922494 -887.686616637328 -0.000059675516 -887.686624525600 -0.000007888271 -887.686625188037 -0.000000662438 -887.686625326011 -0.000000137974 -887.686625352953 -0.000000026942 -887.686625357489 -0.000000004537 -887.686625359116 -0.000000001627 -887.686625360019 -0.000000000903 -887.686625360660 -0.000000000641 -887.686625360829 -0.000000000168 -887.686625360960 -0.000000000131 -887.686625361 15 0.7646 8.826505237152e+02 -5.508078961043e+03 2.014250437231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570389258 LenY= 1569162702 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. 0.7646 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 43 C C C C C C C C C H H C H H H H B C C C H H N H N H H N C H H C H H H C H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 1 13 1 -0.02035 -0.02015 0.00303 0.00287 -0.00638 -0.00631 -0.00629 -0.00616 0.00549 0.00046 0.00048 0.00538 0.00045 0.00047 -0.00126 -0.00124 0.00638 -0.02450 -0.00376 -0.00388 -0.00050 -0.00047 0.01889 -0.00236 0.01927 -0.00240 0.00001 0.00159 0.00210 0.00005 0.00010 -0.00012 0.00002 0.00000 0.00014 -0.00014 0.00007 0.00002 0.00011 0.00551 -0.00123 0.00530 -0.00122 -22.88172 -22.65428 3.40851 3.23124 -7.17590 -7.09051 -7.07337 -6.92910 6.16764 2.06558 2.15904 6.04528 1.99596 2.08412 -5.62454 -5.55743 9.15404 -27.54768 -4.22351 -4.36560 -2.24838 -2.11778 6.10465 -10.52777 6.22673 -10.73350 0.02321 0.51428 2.35881 0.20839 0.44472 -0.13358 0.10485 0.01533 0.62028 -0.16187 0.33448 0.07597 0.49853 6.19317 -5.51772 5.95316 -5.44091 -8.16477 -8.08361 1.21624 1.15299 -2.56054 -2.53007 -2.52395 -2.47247 2.20077 0.73705 0.77040 2.15711 0.71221 0.74367 -2.00698 -1.98303 3.26639 -9.82970 -1.50705 -1.55775 -0.80228 -0.75568 2.17829 -3.75657 2.22185 -3.82998 0.00828 0.18351 0.84168 0.07436 0.15869 -0.04766 0.03741 0.00547 0.22133 -0.05776 0.11935 0.02711 0.17789 2.20988 -1.96886 2.12424 -1.94145 -7.63252 -7.55665 1.13696 1.07783 -2.39362 -2.36514 -2.35942 -2.31130 2.05730 0.68900 0.72018 2.01649 0.66578 0.69519 -1.87615 -1.85376 3.05346 -9.18892 -1.40881 -1.45621 -0.74998 -0.70641 2.03629 -3.51169 2.07701 -3.58031 0.00774 0.17154 0.78681 0.06951 0.14834 -0.04456 0.03497 0.00512 0.20690 -0.05400 0.11157 0.02534 0.16629 2.06582 -1.84051 1.98576 -1.81489 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 43 0.013655 0.014400 -0.021498 -0.020085 0.012676 0.011066 0.013052 0.012052 -0.028425 0.001116 -0.000278 -0.027583 0.001734 0.000592 -0.000361 0.002477 -0.103423 -0.049453 -0.007690 -0.007438 0.003326 0.001587 -0.161259 -0.009296 -0.159099 -0.012525 -0.004821 -0.002100 -0.005157 -0.001033 -0.001462 -0.000538 -0.000403 0.000127 0.000244 -0.001342 -0.000380 -0.001043 -0.001818 -0.028725 0.002639 -0.026641 0.001443 0.024501 0.024781 -0.041994 -0.043036 0.017626 0.021350 0.016233 0.018878 -0.044329 0.000456 0.002272 -0.045329 -0.000491 0.000953 0.001190 -0.003199 -0.124988 -0.054324 -0.015346 -0.012919 -0.001539 0.000607 -0.144480 0.012636 -0.161347 0.017355 -0.006000 -0.001306 -0.004035 -0.001066 -0.000896 -0.001750 -0.001064 -0.001036 -0.003068 -0.000215 0.000043 0.000353 0.001771 -0.039658 -0.000896 -0.041659 0.000930 -0.038156 -0.039181 0.063491 0.063121 -0.030302 -0.032416 -0.029285 -0.030930 0.072754 -0.001572 -0.001994 0.072912 -0.001243 -0.001545 -0.000829 0.000723 0.228410 0.103778 0.023035 0.020358 -0.001787 -0.002194 0.305739 -0.003340 0.320446 -0.004830 0.010821 0.003406 0.009193 0.002099 0.002358 0.002288 0.001467 0.000909 0.002824 0.001557 0.000337 0.000690 0.000047 0.068383 -0.001743 0.068299 -0.002374 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 43 0.002706 0.000715 -0.003690 -0.006998 0.004606 0.004827 0.001126 -0.000159 -0.003408 0.001830 0.001769 -0.008682 -0.001060 -0.001772 0.006400 -0.005743 -0.012373 -0.002698 -0.000939 -0.000010 -0.003261 0.004053 -0.014454 -0.009643 -0.015148 0.003460 0.000009 -0.000494 -0.000827 0.000613 -0.000010 0.000080 0.000205 -0.000309 0.000341 -0.000848 -0.000806 -0.000191 -0.002152 -0.004139 -0.001748 -0.007024 0.002483 0.018969 0.017368 -0.046577 -0.044389 0.019182 0.019312 0.019235 0.019387 -0.047578 0.000890 0.000404 -0.045137 0.001479 0.001192 -0.000993 0.001706 -0.087801 -0.018655 -0.007141 -0.006421 0.001337 -0.000366 -0.072617 0.002067 -0.075030 -0.001303 0.001138 -0.001342 -0.002076 0.000415 -0.000082 -0.001400 -0.001106 -0.001355 -0.003453 -0.001165 -0.000818 -0.000357 -0.001415 -0.042046 0.001438 -0.041665 0.000658 -0.011181 -0.007176 0.015631 0.012058 -0.006265 -0.006403 -0.006188 -0.007793 0.016352 0.000325 0.000052 0.015625 -0.000541 -0.001054 0.002294 -0.001768 0.055134 0.032376 0.005356 0.008263 -0.000674 0.000014 0.118201 -0.005883 0.081950 -0.002425 0.000937 0.002703 0.004981 0.001244 -0.000491 0.000804 -0.000295 0.000499 0.000132 0.002281 0.001339 0.001736 0.004154 0.017177 -0.001187 0.011703 0.000723 -0.3047 0.1601 0.9389 0.9493 0.1313 0.2857 -0.0775 0.9783 -0.192 -0.0462 0.0197 0.0265 -6.202 2.649 3.553 -2.213 0.945 1.268 -2.069 0.883 1.185 1 C 13 -0.2802 0.101 0.9546 0.9442 0.2087 0.255 -0.1735 0.9728 -0.1538 -0.045 0.0192 0.0258 -6.044 2.583 3.461 -2.156 0.922 1.235 -2.016 0.862 1.154 2 C 13 -0.4987 0.8029 -0.3266 0.7699 0.5834 0.2586 -0.3981 0.1225 0.9091 -0.0461 -0.0399 0.086 -6.181 -5.359 11.54 -2.205 -1.912 4.118 -2.062 -1.788 3.849 3 C 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5.13750 5.15328 5.16206 5.17195 5.17941 5.20268 5.22100 5.23913 5.25289 5.26460 5.26535 5.27556 5.27616 5.30875 5.31838 5.33697 5.34314 5.34535 5.35599 5.35815 5.36337 5.39319 5.39661 5.40445 5.40774 5.41257 5.41643 5.42527 5.42859 5.43709 5.44238 5.44743 5.45718 5.49111 5.49756 5.50014 5.51306 5.53059 5.55332 5.56112 5.57486 5.59150 5.59689 5.62574 5.64565 5.65434 5.66029 5.68218 5.70494 5.72064 5.72640 5.74389 5.76212 5.77582 5.78839 5.79387 5.79676 5.80547 5.81848 5.82247 5.83116 5.83717 5.85109 5.85841 5.87272 5.88489 5.90201 5.92252 5.93073 5.96634 5.97746 6.00737 6.08553 6.10171 6.11751 6.12530 6.12914 6.23156 6.23790 6.25269 6.26789 6.39423 6.49739 6.59704 6.78206 6.84440 6.93035 7.02913 15.97869 22.83425 23.00794 23.18235 23.19372 23.22402 23.26188 23.30505 23.31315 23.34572 23.46281 23.55310 23.56208 23.66262 23.74277 23.75641 23.78225 24.04770 24.12649 32.92821 33.05604 33.06938 2-A. -5.5092 -1.1103 -1.6668 5.8620 -111.3982 -119.7779 -140.9121 4.9517 14.7496 -3.5106 12.6311 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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)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 NSF 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-887.6866254 S2=0.76463 S2-1=0. S2A=0.7502 RMSD=9.907e-09 Dipole=2.0638312,0.9271492,-0.4470708 Quadrupole=8.329924,3.8646993,-12.1946232,6.4644144,-9.7754917,3.8234476 PG=C01 [X(C18H21B1N3)] 0 -0.490279963 -0.9938979713 -1.1331305381 0 -1.220671754 1.2246791193 -0.2873562611 0 -1.8210736147 -1.0584420538 -0.6357256947 0 -2.2571411751 0.262280209 -0.1350593759 0 -0.645733895 -3.3611551479 -1.6703060623 0 -2.5402634738 -2.2505906842 -0.6489327309 0 -2.7055722417 2.882704552 0.69305465 0 -3.4840101849 0.6048161745 0.4262726769 0 -1.9478693186 -3.4047637929 -1.167140976 0 -0.1912754685 -4.2662485815 -2.0804394636 0 -3.5605640224 -2.2907113659 -0.2585947211 0 -3.7057807213 1.9198561112 0.8429247073 0 -2.8895524335 3.9111769481 1.0130843467 0 -4.2725376386 -0.1433159755 0.5425543006 0 -2.5060299188 -4.3437647848 -1.1817771855 0 -4.666311565 2.1967281272 1.283600601 0 0.0078369266 0.4717364894 -0.9008936895 0 1.4272047583 0.9942819046 -1.0283651814 0 3.6714899294 1.109435887 -1.3508843477 0 3.2726232279 2.3041281216 -0.8470717803 0 4.657298798 0.7594420759 -1.6389905152 0 3.8442384073 3.1954157766 -0.609984922 0 1.9080109616 2.2221882686 -0.664263852 0 1.3211458881 2.931486211 -0.2477799159 0 2.5404753664 0.3283159648 -1.4625703245 0 2.5115567176 -0.6336804167 -1.7701651078 0 0.0505441145 -0.0329216212 1.7895557628 0 1.7825727009 -0.9870960391 2.6217022955 0 0.3913250441 -0.5942933774 2.6855490633 0 -0.2484029174 -1.4842173921 2.7819076032 0 0.2201767486 0.0416150456 3.5682462294 0 2.6680587142 0.1466320752 2.5459076969 0 2.4995775356 0.8193117893 3.4015610585 0 3.7179918793 -0.1850658058 2.5822256859 0 2.5358041084 0.7475119516 1.6154711295 0 2.042896554 -1.9545725769 1.5837070438 0 3.0814568222 -2.3164726112 1.655540167 0 1.3734671729 -2.8209599171 1.692977074 0 1.8868346203 -1.5503567192 0.5596532175 0 0.0742096117 -2.1650107879 -1.6529367881 0 1.0903641411 -2.170792099 -2.0636493263 0 -1.4747862531 2.5361693677 0.1315248362 0 -0.7233251894 3.3254015511 0.0136636139