Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 30-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 92 93 470 (5D, 7F) def2SVP 141 141 C1[X(C17H24BN2O5)] C1[X(C17H24BN2O5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 323.0032999999999 0 2 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;42,46,34,36,37,38,39,41,40/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s36;s37;s37;s36;s41;s42;s42;s42;s40;s46;s46;s46;/rC:3.474,.1065,.0631;5.4376,-.6858,-.8274;5.7601,.3255,-.0017;6.1003,-1.3346,-1.4008;6.7492,.701,.2614;4.5968,1.0156,.3695;4.0527,-.6972,-1.0328;4.5551,1.6323,1.6614;5.4408,2.2727,1.8073;3.6532,2.2539,1.7457;4.5272,.8843,2.4907;3.4009,-1.9415,-1.3114;2.3824,-1.765,-1.6849;3.9613,-2.4972,-2.0814;3.3134,-2.5911,-.4077;2.0257,.8221,-.226;1.8106,1.6352,.6979;.79,-.2363,-.1992;-.1487,-.3206,-1.2417;.5422,-1.0959,.8929;-1.2762,-1.1534,-1.2022;.0016,.3153,-2.1198;-.5615,-1.9384,.9564;1.2321,-1.0782,1.7421;-1.4999,-1.9492,-.0825;-1.9844,-1.1374,-2.0326;-.7405,-2.5776,1.8254;-2.6123,-2.7279,.0987;-3.72,-2.4512,-.7039;-3.5656,-2.7554,-1.7567;-4.563,-3.0317,-.3015;-3.9707,-1.3748,-.6812;2.0485,1.4261,-1.3056;-1.5168,1.762,.4227;-.5332,2.219,.5484;-2.1842,2.0535,-.845;-2.0087,1.0169,1.5837;-1.7342,2.8224,-1.6645;-1.4868,1.0947,2.6731;-3.0932,.2575,1.3584;-3.3512,1.4095,-1.0414;-3.9488,1.6138,-2.3003;-3.2811,1.286,-3.1123;-4.8678,1.0144,-2.3062;-4.1891,2.6754,-2.4656;-3.5109,-.546,2.4398;-3.7602,.0675,3.3193;-4.3961,-1.0919,2.092;-2.7212,-1.2588,2.7184; /usr/local/CompChem/Gaussian/g16/g16 Output=52_p_2COOMe_neutro.log chk=52_p_2COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 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 -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 R51 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 17 18 18 19 19 20 20 21 21 23 23 25 27 28 29 29 29 34 34 34 36 36 37 37 40 41 42 42 42 46 46 46 6 7 16 3 4 7 5 6 8 12 9 10 11 13 14 15 17 18 33 35 19 20 21 22 23 24 25 26 25 27 28 49 29 30 31 32 35 36 37 38 41 39 40 46 42 43 44 45 47 48 49 1.4768 1.4772 1.6411 1.3448 1.0904 1.4 1.0902 1.4026 1.4322 1.432 1.1027 1.0986 1.1171 1.0992 1.1026 1.1164 1.2494 1.6272 1.2373 2.42 1.4053 1.4117 1.4022 1.0946 1.3899 1.0943 1.3918 1.0915 1.4 1.0936 1.3699 2.5417 1.3956 1.1067 1.0998 1.1053 1.0918 1.462 1.4647 1.2105 1.3473 1.2105 1.343 1.4105 1.4084 1.1012 1.0972 1.101 1.1009 1.0966 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 7 7 7 13 13 14 1 1 1 17 17 18 16 16 16 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 23 25 28 28 28 30 30 31 35 35 36 17 34 34 38 34 34 39 37 36 41 41 41 43 43 44 40 40 40 47 47 48 27 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 27 28 29 29 29 29 29 29 34 34 34 35 36 36 36 37 37 37 40 41 42 42 42 42 42 42 46 46 46 46 46 46 49 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 33 18 33 33 35 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 49 29 30 31 32 31 32 32 36 37 37 34 38 41 41 39 40 40 46 42 43 44 45 44 45 45 47 48 49 48 49 49 46 101.0121 116.0477 116.895 128.6485 109.4778 121.2794 128.6664 109.4877 121.272 105.8307 115.474 118.3457 105.9167 116.0257 119.069 110.2414 109.6817 112.4614 108.699 108.1055 107.5429 110.3872 110.0249 112.5704 108.3324 107.2085 108.1779 107.7884 112.5612 110.5052 106.2778 109.3137 110.2356 106.1474 122.2773 122.8295 114.8359 123.4926 117.9428 118.5515 122.9435 118.6721 118.3579 119.4368 119.4506 121.0681 120.2015 121.3699 118.3909 119.0008 124.1945 116.775 95.937 117.1135 112.4464 107.0579 111.178 108.0503 108.5916 109.4314 115.3191 115.1022 129.4519 141.1346 122.953 115.2441 121.8017 122.4031 115.2084 122.3805 115.6362 115.3678 111.0211 106.3163 111.5117 109.9544 107.9754 110.069 111.2283 106.2308 110.5351 110.3674 108.7474 109.7139 143.7962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 7 7 16 16 6 6 16 16 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 18 33 1 1 17 17 33 33 16 16 16 20 20 16 16 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 20 25 21 23 23 25 25 25 36 37 35 35 37 37 35 35 36 36 34 38 34 39 37 37 37 36 36 36 40 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 25 25 27 28 28 28 34 34 34 34 34 34 34 34 34 34 36 36 37 37 40 40 40 41 41 41 46 46 46 6 6 6 6 7 7 7 7 16 16 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 35 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 27 27 28 28 49 29 29 29 35 35 36 36 36 36 37 37 37 37 41 41 40 40 46 46 46 42 42 42 49 49 49 3 8 3 8 2 12 2 12 17 18 33 17 18 33 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 35 35 35 19 20 19 20 19 20 34 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 49 49 29 29 46 30 31 32 17 17 38 41 38 41 39 40 39 40 42 42 46 46 47 48 49 43 44 45 27 27 27 -27.0377 -160.0177 -154.4867 72.5334 27.1569 161.7037 154.0495 -71.4038 -49.3531 -166.2291 70.0423 -168.4512 74.6728 -49.0558 -0.0073 171.2591 -171.1207 0.1456 -18.014 -150.9003 170.1013 37.215 17.7785 149.1494 -170.1947 -38.8238 178.7801 -61.5635 58.0588 51.8847 171.5412 -68.8366 65.3597 -175.1294 -54.394 -166.2803 -46.7694 73.9659 -165.5839 -44.6903 74.2664 -128.7827 54.114 113.4456 -63.6578 -4.9045 177.9921 45.9687 -175.2323 3.4261 2.0859 -179.2558 175.6759 -2.4203 -1.6257 -179.7218 -0.037 177.5632 -178.6877 -1.0875 -0.8701 -178.6 177.2317 -0.4982 -2.5651 175.3823 179.8745 -2.1781 3.014 -175.0844 -179.1892 2.7124 108.2913 -69.4786 -16.8735 161.1157 21.6147 71.8024 -169.6794 -50.2027 -111.8189 71.8826 -5.1706 175.2262 170.4873 -9.1159 12.5357 -168.4686 -163.1299 15.8657 -175.6525 4.7392 175.1215 -5.8826 59.7779 179.9071 -61.1321 59.4179 178.9848 -61.035 -28.1551 -150.5297 88.6707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 495 A 470 A 793 495 2288.2489307252 49 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 47 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00048 0.00160 0.00220 0.00352 0.00478 0.00556 0.00815 0.00966 0.01108 0.01189 0.01266 0.01320 0.01358 0.01412 0.01636 0.01734 0.01869 0.01994 0.02030 0.02067 0.02118 0.02131 0.02143 0.02214 0.02397 0.02415 0.02478 0.02860 0.03261 0.03689 0.03928 0.04715 0.05017 0.05215 0.06070 0.06532 0.06593 0.07394 0.07790 0.07842 0.07961 0.08012 0.08289 0.09217 0.09615 0.10189 0.10245 0.10652 0.10797 0.11410 0.12093 0.13538 0.14775 0.15454 0.15773 0.15881 0.15919 0.15937 0.15988 0.15999 0.16004 0.16006 0.16013 0.16017 0.16025 0.16049 0.16104 0.16243 0.16261 0.16583 0.17085 0.17690 0.20537 0.20734 0.21601 0.21821 0.22117 0.22434 0.22702 0.22817 0.23009 0.23514 0.23748 0.24512 0.24684 0.25015 0.25039 0.25283 0.25631 0.26494 0.26849 0.29504 0.30345 0.31783 0.32165 0.32376 0.32924 0.32961 0.33393 0.33418 0.33516 0.33578 0.33585 0.33635 0.33721 0.33827 0.33943 0.33995 0.34059 0.34084 0.34303 0.34454 0.34577 0.34767 0.34796 0.35005 0.36317 0.36793 0.39823 0.40438 0.40849 0.41608 0.42098 0.42375 0.43848 0.44064 0.44310 0.44882 0.45431 0.46417 0.46660 0.47104 0.48770 0.51728 0.54835 0.55527 0.56578 0.62106 0.99571 1.00012 -4.97239315e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 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-0.00004 -0.00002 -0.00003 -0.00005 -0.00009 -0.00001 -0.00005 0.00004 -0.00001 0.00005 -0.00000 -0.00001 0.00004 0.00003 0.00008 -0.00012 -0.00016 -0.00011 -0.00016 0.00062 0.00003 0.00001 0.00002 0.00053 0.00051 0.00006 0.00008 0.00009 0.00011 0.00029 0.00028 0.00026 0.00025 0.00000 0.00002 0.00000 -0.00001 0.00016 0.00017 0.00017 0.00062 0.00059 0.00062 -0.00061 -0.00059 -0.00061 2.54686 2.55088 3.03727 2.56615 2.05180 2.60599 2.05169 2.60579 2.75057 2.74410 2.07241 2.07203 2.07783 2.07320 2.07212 2.07438 2.32896 3.06961 2.32796 4.63359 2.65449 2.65354 2.64093 2.06754 2.63290 2.07084 2.64108 2.06094 2.63927 2.06446 2.56575 4.83239 2.64819 2.08798 2.07471 2.08649 2.06091 2.77011 2.76684 2.28695 2.52904 2.29649 2.51489 2.67631 2.67425 2.07958 2.07114 2.07830 2.07830 2.06967 2.07673 1.84253 2.23556 2.20332 2.28454 1.85919 2.13946 2.28289 1.86369 2.13661 1.92891 2.16895 2.18409 1.93046 2.15772 2.19444 1.89309 1.91243 1.92660 1.91279 1.91225 1.90660 1.92384 1.89907 1.91360 1.91816 1.89459 1.91462 1.88663 1.91249 1.88200 1.92812 1.90483 1.94818 2.05477 2.09065 2.17626 2.01512 2.14632 2.07311 2.06323 2.14267 2.09288 2.04707 2.08938 2.08214 2.11105 2.09713 2.11758 2.06795 2.07363 2.17063 2.03862 1.62001 2.05661 1.95667 1.86374 1.93696 1.89014 1.90440 1.91067 1.99473 2.01096 2.27739 2.45608 2.12614 2.01386 2.14318 2.12468 2.01400 2.14450 2.03015 2.01916 1.93503 1.85367 1.93939 1.92366 1.88919 1.92322 1.93526 1.85148 1.92622 1.92786 1.90258 1.92024 2.55285 0.00335 -3.08714 3.08347 -0.00701 -0.00368 3.10332 -3.08529 0.02171 0.49995 -1.60228 2.55712 -2.71508 1.46588 -0.65791 -0.00236 3.14006 3.14026 -0.00051 0.00265 -3.10347 -3.13803 0.03905 -0.00179 3.08815 3.14054 -0.05270 -3.05934 -0.97186 1.12861 0.14080 2.22828 -1.95444 1.13545 -3.04319 -0.94919 -2.04603 0.05851 2.15251 -1.83641 0.25601 2.40429 3.07417 -0.01323 0.99739 -2.09001 -1.12547 2.07031 -0.44423 -3.04973 0.05645 0.04252 -3.13449 3.05100 -0.05351 -0.03851 3.14017 0.00280 3.10716 -3.10357 0.00079 -0.01080 -3.11714 3.09462 -0.01171 -0.05387 3.06043 3.12559 -0.04330 0.05787 -3.05848 -3.11799 0.04885 1.83441 -1.27250 -0.23022 2.88458 0.61955 1.21822 -2.99752 -0.91626 -1.62524 1.53094 0.01021 -3.13512 3.13445 -0.01088 0.13727 -3.00868 -2.98684 0.15039 -3.10611 0.03170 3.07813 -0.06787 1.06820 -3.12137 -1.04183 1.05480 -3.13864 -1.04700 -0.62696 -2.75639 1.41032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001319 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.347894e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 17 18 18 19 19 20 20 21 21 23 23 25 27 28 29 29 29 34 34 34 36 36 37 37 40 41 42 42 42 46 46 46 6 7 16 3 4 7 5 6 8 12 9 10 11 13 14 15 17 18 33 35 19 20 21 22 23 24 25 26 25 27 28 49 29 30 31 32 35 36 37 38 41 39 40 46 42 43 44 45 47 48 49 1.3477 1.3499 1.6072 1.3579 1.0858 1.379 1.0857 1.3789 1.4555 1.4521 1.0967 1.0965 1.0995 1.0971 1.0965 1.0977 1.2324 1.6244 1.2319 2.4515 1.4047 1.4042 1.3975 1.0941 1.3933 1.0958 1.3976 1.0906 1.3966 1.0925 1.3577 2.5573 1.4014 1.1049 1.0979 1.1041 1.0906 1.4659 1.4641 1.2102 1.3383 1.2152 1.3308 1.4162 1.4152 1.1005 1.096 1.0998 1.0998 1.0952 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 7 7 7 13 13 14 1 1 1 17 17 18 16 16 16 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 23 25 28 28 28 30 30 31 35 35 36 17 34 34 38 34 34 39 37 36 41 41 41 43 43 44 40 40 40 47 47 48 27 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 27 28 29 29 29 29 29 29 34 34 34 35 36 36 36 37 37 37 40 41 42 42 42 42 42 42 46 46 46 46 46 46 49 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 33 18 33 33 35 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 49 29 30 31 32 31 32 32 36 37 37 34 38 41 41 39 40 40 46 42 43 44 45 44 45 45 47 48 49 48 49 49 46 105.5695 128.0846 126.2442 130.8955 106.524 122.5805 130.8001 106.7815 122.4183 110.5179 124.2709 125.1407 110.6065 123.6279 125.7325 108.466 109.5738 110.3846 109.5968 109.5638 109.2407 110.2268 108.8106 109.642 109.9019 108.5516 109.6984 108.0927 109.5816 107.8335 110.4681 109.136 111.6271 117.7543 119.7878 124.6885 115.457 122.9759 118.7805 118.2136 122.766 119.914 117.2877 119.7129 119.2967 120.9553 120.1571 121.3273 118.4856 118.8095 124.3689 116.8045 92.813 117.8362 112.1087 106.7848 110.9809 108.2981 109.1132 109.4721 114.2879 115.2209 130.4846 140.7155 121.8169 115.3874 122.7953 121.737 115.3918 122.8707 116.3191 115.6896 110.8703 106.2071 111.1179 110.2186 108.2428 110.1913 110.8831 106.0821 110.3648 110.4576 109.0095 110.0209 146.2902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 7 7 16 16 6 6 16 16 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 18 33 1 1 17 17 33 33 16 16 16 20 20 16 16 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 20 25 21 23 23 25 25 25 36 37 35 35 37 37 35 35 36 36 34 38 34 39 37 37 37 36 36 36 40 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 25 25 27 28 28 28 34 34 34 34 34 34 34 34 34 34 36 36 37 37 40 40 40 41 41 41 46 46 6 6 6 6 7 7 7 7 16 16 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 35 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 27 27 28 28 49 29 29 29 35 35 36 36 36 36 37 37 37 37 41 41 40 40 46 46 46 42 42 42 49 49 3 8 3 8 2 12 2 12 17 18 33 17 18 33 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 35 35 35 19 20 19 20 19 20 34 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 49 49 29 29 46 30 31 32 17 17 38 41 38 41 39 40 39 40 42 42 46 46 47 48 49 43 44 45 27 27 0.1937 -176.8865 176.6741 -0.4062 -0.2133 177.8003 -176.7784 1.2351 28.6333 -91.8093 146.4974 -155.5718 83.9856 -37.7077 -0.128 179.9186 179.9235 -0.0298 0.1536 -177.8088 -179.8002 2.2374 -0.1033 176.9461 179.9386 -3.0121 -175.3076 -55.7017 64.6457 8.0369 127.6428 -112.0099 65.0378 -174.3808 -54.403 -117.2529 3.3286 123.3063 -105.244 14.6426 137.7304 176.1463 -0.744 57.1598 -119.7305 -64.467 118.6427 -25.4028 -174.731 3.2405 2.4374 -179.5912 174.8012 -3.0717 -2.2099 179.9172 0.1621 178.0292 -177.8202 0.0469 -0.616 -178.5936 177.3094 -0.6681 -3.0888 175.3502 179.0803 -2.4807 3.316 -175.2405 -178.6496 2.794 105.1112 -72.8993 -13.1841 165.2834 35.4621 69.7975 -171.7461 -52.4991 -93.15 87.6872 0.5819 -179.6337 179.586 -0.6296 7.8482 -172.4007 -171.1484 8.6027 -177.9672 1.8149 176.364 -3.8881 61.1944 -178.8509 -59.7023 60.4002 -179.8642 -60.0242 -35.8875 -157.8958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0440576463 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 0 0 0 0 0 0 323.0032999999999 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6.812594 5.051097 4.185504 4.251141 4.833958 3.201346 7.310075 3.662432 4.485695 2.331457 4.406246 2.620235 5.607605 4.026965 1.415154 0.000000 7.960229 10.076960 9.805920 11.032701 10.521566 8.518368 9.002313 8.032100 8.940347 7.753613 7.271072 9.147017 9.159303 10.155283 8.430831 6.537289 6.191096 5.629657 4.339872 6.316413 3.816821 4.010318 5.992428 7.359640 4.803054 2.951360 6.839753 5.017450 4.155483 3.949202 4.920099 3.356211 6.897366 4.004511 4.701662 2.643129 4.883777 2.632538 6.071623 4.598533 2.079250 1.100461 0.000000 8.850386 10.849520 10.455161 11.804635 11.052756 9.220847 9.912992 8.590762 9.375784 8.450259 7.686338 10.191880 10.358277 11.155116 9.445853 7.601189 7.249156 6.531346 5.385147 6.913976 4.586891 5.342085 6.333554 7.903622 5.142452 3.831905 6.971650 4.966268 3.895696 4.007446 4.322285 2.933407 8.166237 4.388049 5.322393 3.224308 4.845667 3.689219 6.049846 4.173532 2.017344 1.095997 1.801635 0.000000 8.551147 10.679082 10.191448 11.698285 10.772090 8.869371 9.732406 8.106429 8.881702 7.753613 7.334632 10.105829 10.131048 11.141757 9.504327 7.236441 6.630470 6.514075 5.419264 7.184228 5.063199 5.088423 6.941794 8.130507 5.907880 4.411938 7.729126 6.103335 5.273713 5.346369 5.892081 4.264446 7.757969 4.027400 4.717911 2.643881 4.917209 2.608516 6.063621 4.698825 2.081754 1.099794 1.782780 1.800788 0.000000 6.567521 7.793130 7.235788 8.602340 7.539938 6.443909 7.398968 5.904439 6.350863 6.435691 4.812047 8.068142 8.730340 8.755880 7.439081 6.226798 6.241804 5.007675 4.965395 4.351632 4.320586 5.778722 3.592349 4.788552 3.539187 4.781393 3.524677 3.386594 3.824109 4.872685 4.023483 3.415277 7.289304 3.660994 4.491651 4.408965 2.334135 5.609578 2.631247 1.416240 4.024938 5.260105 5.848067 5.209020 5.963787 0.000000 6.890601 7.994753 7.279559 8.807764 7.430569 6.551712 7.757489 5.848490 6.118255 6.414523 4.772865 8.582015 9.262579 9.246733 8.060117 6.708923 6.609612 5.672613 5.767426 5.026992 5.280553 6.532292 4.452602 5.299730 4.563898 5.761497 4.321927 4.480483 4.894532 5.945806 5.033889 4.412202 7.846828 4.040247 4.768295 4.905100 2.655105 6.083977 2.623230 2.079835 4.612603 5.870955 6.573406 5.837958 6.429495 1.099793 0.000000 7.508911 8.744948 8.260030 9.521476 8.589145 7.473439 8.298403 6.975473 7.444069 7.476146 5.883149 8.855886 9.514652 9.528517 8.141336 7.068691 7.118505 5.731850 5.497096 5.073402 4.610362 6.291454 4.093506 5.596941 3.774149 4.883108 3.946814 3.222050 3.387407 4.483758 3.319239 3.045930 8.061213 4.377888 5.316865 4.839125 3.221068 6.042507 3.697459 2.016086 4.160660 5.198969 5.806106 4.923511 5.968181 1.095224 1.803068 0.000000 5.997597 7.030454 6.584302 7.768079 6.921102 5.919419 6.679906 5.600265 6.060580 6.258004 4.555961 7.302004 8.047136 7.909134 6.658801 5.815518 6.027034 4.550915 4.722193 3.646693 4.135681 5.664735 2.829776 3.962188 3.120395 4.788139 2.557331 3.073495 3.893206 4.900343 4.140108 3.753608 6.859736 3.987124 4.667638 4.895311 2.636361 6.048875 2.643942 2.072841 4.674450 5.933339 6.369359 5.948866 6.709128 1.098955 1.790141 1.797597 0.000000 C17H24BN2O5(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 0 0 0 0 0 0 323.0032999999999 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;42,46,34,36,37,38,39,41,40/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s36;s37;s37;s36;s41;s42;s42;s42;s40;s46;s46;s46;/rC:-3.3105,-.4101,-.5552;-5.1852,.3616,.4061;-4.7319,-.6754,1.1565;-6.056,.9989,.5265;-5.1283,-1.1213,2.0635;-3.581,-1.1326,.5499;-4.2965,.5081,-.6381;-2.7321,-2.1993,1.0599;-3.2359,-2.6651,1.9154;-2.5717,-2.9481,.2752;-1.7606,-1.7958,1.3798;-4.3609,1.528,-1.6698;-4.5028,1.0638,-2.6537;-5.1985,2.2007,-1.4502;-3.4227,2.0977,-1.6846;-2.0412,-.5325,-1.5335;-1.642,-1.698,-1.4987;-.8734,.4829,-1.0398;.3678,.4915,-1.6973;-.9771,1.3432,.0652;1.4531,1.2578,-1.2636;.5061,-.1538,-2.57;.0864,2.1215,.5172;-1.9141,1.3956,.631;1.325,2.0581,-.1251;2.3999,1.1943,-1.8011;-.0137,2.7661,1.3936;2.3401,2.7681,.4309;3.6457,2.4833,.0089;3.8275,2.8109,-1.0306;4.3214,3.0421,.6695;3.8609,1.4035,.0905;-2.4188,-.2689,-2.6762;1.3282,-1.6724,.0874;.4136,-2.1637,-.2466;2.4631,-1.8247,-.8278;1.2329,-.9873,1.3778;2.3674,-2.4386,-1.8663;.2504,-1.0909,2.0855;2.2924,-.2562,1.7154;3.5995,-1.2365,-.4355;4.6868,-1.3413,-1.3352;4.4416,-.8772,-2.3023;5.5252,-.8154,-.8643;4.9519,-2.3934,-1.5155;2.1898,.4786,2.9218;2.0418,-.1941,3.7791;3.1321,1.0273,3.0239;1.3479,1.183,2.87; 0.3634941 0.1423068 0.1346301 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= 491 491 491 491 491 MxSgAt= 49 MxSgA2= 49. 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= 492 492 492 492 492 MxSgAt= 49 MxSgA2= 49. 1 0.7607 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 44 45 46 47 48 49 C C C H H N N C H H H C H H H B H C C C C H C H C H H O C H H H H C H C C O O O O C H H H C H H H 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00066 0.00005 -0.00001 -0.00000 -0.00000 -0.00011 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00062 -0.00000 0.00002 -0.00001 -0.00076 0.00019 0.00772 0.00657 -0.00168 0.00147 -0.00023 0.00161 0.00003 -0.00117 -0.00012 -0.00015 -0.00016 -0.00008 0.00002 -0.00000 0.00004 0.00003 0.15770 -0.01198 -0.05294 -0.05408 0.04665 0.04915 -0.00114 -0.00404 -0.00147 0.00096 0.00003 0.00074 -0.00153 0.00059 0.00005 0.00097 0.74478 0.05744 -0.00676 -0.00622 -0.00006 -0.03564 -0.06187 -0.00009 0.00201 -0.00230 -0.00747 0.69698 -0.01824 0.10733 -0.03446 -1.09100 0.84788 8.68319 7.38106 -1.88596 1.65462 -1.03091 1.80500 0.15093 -1.31575 -0.53817 -0.68520 0.09688 -0.09283 0.08505 -0.01288 0.18333 0.11224 177.28771 -53.55164 -59.51713 -60.79277 -28.28188 -29.79489 0.69137 2.44710 -1.65705 4.31214 0.11637 3.30393 -1.71578 2.62615 0.21982 4.33048 0.26576 0.02050 -0.00241 -0.00222 -0.00002 -0.01272 -0.02208 -0.00003 0.00072 -0.00082 -0.00267 0.24870 -0.00651 0.03830 -0.01229 -0.38930 0.30255 3.09838 2.63374 -0.67296 0.59041 -0.36785 0.64407 0.05385 -0.46949 -0.19203 -0.24450 0.03457 -0.03312 0.03035 -0.00459 0.06542 0.04005 63.26066 -19.10856 -21.23719 -21.69237 -10.09168 -10.63156 0.24670 0.87319 -0.59128 1.53868 0.04152 1.17892 -0.61223 0.93708 0.07844 1.54522 0.24843 0.01916 -0.00225 -0.00207 -0.00002 -0.01189 -0.02064 -0.00003 0.00067 -0.00077 -0.00249 0.23249 -0.00609 0.03580 -0.01149 -0.36392 0.28282 2.89640 2.46206 -0.62909 0.55192 -0.34387 0.60208 0.05034 -0.43889 -0.17951 -0.22856 0.03231 -0.03096 0.02837 -0.00429 0.06115 0.03744 59.13681 -17.86290 -19.85278 -20.27828 -9.43382 -9.93851 0.23062 0.81627 -0.55273 1.43838 0.03882 1.10207 -0.57232 0.87599 0.07332 1.44449 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 44 45 46 47 48 49 0.001832 0.000600 0.000675 0.000389 0.000480 0.001189 0.001038 0.001050 0.000695 0.001461 0.000850 0.001316 0.000862 0.000309 0.000401 0.004594 0.005630 0.005327 -0.003963 -0.000205 -0.006574 -0.002482 -0.002780 0.000435 -0.001649 -0.001687 -0.001890 -0.000769 -0.000387 -0.000405 -0.000076 0.000179 0.002927 -0.222067 0.049447 0.000752 -0.008607 -0.097464 -0.075500 0.005109 0.000911 0.001736 -0.000419 0.001357 0.001678 0.001049 0.000900 0.000685 -0.001242 -0.000904 -0.000259 -0.000332 -0.000169 -0.000238 -0.000535 -0.000430 -0.000555 -0.000365 -0.000790 -0.000504 -0.000471 -0.000153 -0.000058 0.000116 -0.002080 -0.002876 0.007099 0.004815 0.002047 0.009574 -0.001235 0.006992 0.000379 0.002968 0.001346 0.002394 0.001921 0.001410 0.000865 0.000732 0.001167 -0.001745 0.473911 -0.002686 -0.021474 -0.026450 0.187440 0.342103 0.012419 0.021738 -0.001198 -0.001791 -0.001299 -0.001831 0.000432 -0.001183 0.000314 0.001944 -0.000928 -0.000341 -0.000343 -0.000220 -0.000242 -0.000654 -0.000608 -0.000495 -0.000330 -0.000671 -0.000346 -0.000845 -0.000708 -0.000251 -0.000517 -0.002514 -0.002754 -0.012426 -0.000852 -0.001842 -0.003000 0.003717 -0.004212 -0.000814 -0.001320 0.000341 -0.000505 -0.001151 -0.001023 -0.000460 -0.000656 -0.001346 -0.001182 -0.251844 -0.046761 0.020722 0.035058 -0.089976 -0.266603 -0.017527 -0.022649 -0.000538 0.002211 -0.000058 0.000153 -0.001481 0.000283 -0.000999 -0.000702 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 44 45 46 47 48 49 -0.000629 -0.000254 -0.000149 -0.000229 -0.000072 -0.000011 -0.000488 0.000018 0.000109 0.000300 -0.000141 -0.000994 -0.001430 -0.000538 -0.000876 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0.7607 0.7606 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 open 1 1 1 -1171.48069790618 -1171.48069849187 -0.000000585690 -1171.48069852674 -0.000000034865 -1171.48069853007 -0.000000003328 -1171.48069853112 -0.000000001057 -1171.48069853116 -0.000000000033 -1171.48069853116 -0.000000000005 -1171.48069853 7 0.7606 1.159816270197e+03 -7.412940856273e+03 2.739385241165e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572361536 LenY= 1572116016 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. 0.7606 (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 44 45 46 47 48 49 C C C H H N N C H H H C H H H B H C C C C H C H C H H O C H H H H C H C C O O O O C H H H C H H H 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00006 -0.00007 -0.00026 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00066 0.00016 0.00479 0.00640 -0.00340 0.00488 -0.00004 0.00394 0.00015 -0.00343 -0.00035 -0.00033 -0.00091 -0.00001 -0.00002 0.00000 0.00001 0.00032 0.15624 -0.01186 -0.05214 -0.05240 0.04491 0.04911 -0.00178 -0.00523 -0.00145 0.00080 0.00002 0.00074 -0.00167 0.00066 0.00003 0.00086 0.01767 -0.00363 0.00055 -0.00177 0.00056 -0.02091 -0.02200 -0.29519 -0.00290 0.00571 0.07122 -0.02415 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0.56440 0.56804 0.57541 0.58177 0.58683 0.59311 0.59561 0.60937 0.61126 0.62129 0.63093 0.63551 0.64417 0.65795 0.66739 0.67643 0.68192 0.68615 0.69004 0.69954 0.70487 0.70725 0.71578 0.71683 0.72034 0.72906 0.73096 0.73307 0.73775 0.74178 0.74284 0.75056 0.75231 0.75716 0.76015 0.76415 0.76690 0.76891 0.77348 0.77843 0.78152 0.78374 0.79301 0.79406 0.79971 0.81214 0.81483 0.82010 0.82685 0.83334 0.84082 0.84542 0.85149 0.85883 0.86422 0.87300 0.88023 0.88263 0.89519 0.90535 0.92272 0.92394 0.93466 0.93861 0.95001 0.95684 0.96313 0.97108 0.98407 1.00104 1.01483 1.02061 1.02747 1.03481 1.05107 1.07038 1.08865 1.10077 1.12305 1.13305 1.14011 1.14867 1.14928 1.17063 1.17764 1.19044 1.19396 1.19824 1.21174 1.22832 1.23321 1.24011 1.25143 1.25297 1.26594 1.27468 1.28853 1.29475 1.30826 1.31682 1.32306 1.33014 1.34380 1.35234 1.36816 1.38202 1.39296 1.40390 1.41146 1.41299 1.42154 1.42985 1.43808 1.45155 1.47331 1.48050 1.49323 1.50472 1.52134 1.53588 1.54647 1.55673 1.57399 1.59335 1.59862 1.60056 1.60441 1.60916 1.61990 1.63899 1.64922 1.65100 1.65327 1.66407 1.66672 1.66877 1.67220 1.68201 1.68854 1.70552 1.71546 1.73229 1.76366 1.78090 1.79334 1.80411 1.80648 1.80855 1.81913 1.82026 1.82855 1.83415 1.83945 1.84666 1.86142 1.86774 1.86781 1.87103 1.87656 1.88054 1.88762 1.89056 1.89324 1.90282 1.90806 1.91090 1.91742 1.92068 1.92733 1.93092 1.93567 1.94059 1.94616 1.95261 1.96171 1.96791 1.98160 1.98357 1.99366 1.99696 2.00509 2.00864 2.02383 2.03036 2.04244 2.04708 2.05658 2.06424 2.07616 2.08724 2.09125 2.09998 2.11273 2.12203 2.13523 2.13987 2.14337 2.15706 2.17472 2.17744 2.19995 2.20651 2.22219 2.23615 2.25987 2.26772 2.27444 2.28866 2.30747 2.31224 2.31723 2.32519 2.33202 2.34097 2.35624 2.37568 2.37629 2.38329 2.39528 2.39973 2.40232 2.41120 2.42509 2.42740 2.43426 2.43795 2.44256 2.45698 2.46777 2.48831 2.49359 2.50454 2.51242 2.51777 2.53097 2.55324 2.56832 2.60043 2.60916 2.64029 2.65439 2.66940 2.68104 2.69826 2.73179 2.73543 2.73745 2.73974 2.74410 2.75374 2.75838 2.76280 2.78020 2.78344 2.79947 2.80480 2.81271 2.82160 2.84063 2.85261 2.86812 2.87386 2.88627 2.89036 2.90564 2.90923 2.93537 2.93798 2.96347 2.97742 2.98113 2.99283 2.99885 3.00481 3.01375 3.01735 3.02067 3.03274 3.04504 3.05470 3.08117 3.08258 3.09573 3.10227 3.12258 3.13034 3.19089 3.22515 3.22827 3.23524 3.28105 3.30018 3.31273 3.32056 3.32917 3.44251 3.45111 3.50358 3.54290 3.56777 3.58690 3.59608 3.67695 3.76550 3.78853 3.80550 3.80595 2-A. -1.09971071e+00 5.51107298e-01 1.39443658e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7952 1.4008 3.5443 4.7262 -96.3164 -150.7209 -150.7258 -1.8874 -5.8784 -8.5392 36.2713 -18.1332 -18.1381 -1.8874 -5.8784 -8.5392 -35.3741 -19.8250 55.3654 -12.4118 37.0212 13.5601 19.6118 21.3028 27.7611 19.6904 -6337.7629 -2239.8177 -1714.9066 -208.6375 -197.2060 -11.3807 -56.1654 8.7243 -22.0681 -1516.6314 -1446.5969 -682.8342 -93.7546 4.8565 22.4566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1171.4806985 0.76062 0. 0.75009 6.138E-9 6.288E-6 25.8378447,-14.4120863,-11.4257584,-5.5892046,6.4751958,5.5399338 C01[X(C17H24B1N2O5)] 0.9730576 -0.8032443 1.3658308 0.000013936 -0.000002118 0.000017830 -0.000002413 -0.000011087 0.000003910 0.000000553 -0.000001116 -0.000004795 0.000002777 0.000004514 -0.000001069 0.000000535 0.000002398 -0.000000582 0.000014333 -0.000000137 -0.000002517 -0.000031804 0.000013838 -0.000009489 -0.000005591 -0.000011707 -0.000000169 0.000000026 0.000000470 -0.000000036 0.000001265 0.000003094 0.000005416 -0.000000846 0.000001796 -0.000000683 0.000004964 0.000003983 0.000002017 0.000004117 -0.000000945 -0.000001092 0.000001352 0.000003553 -0.000002906 0.000000153 -0.000000747 0.000000192 -0.000004810 0.000012036 -0.000009616 0.000014101 0.000004608 -0.000009162 -0.000005561 -0.000007495 0.000005666 -0.000003426 0.000003516 0.000000109 -0.000000726 0.000000403 -0.000000328 0.000003005 0.000004304 -0.000005277 0.000000029 0.000000225 0.000000016 0.000006642 -0.000003995 -0.000004379 0.000000404 0.000001256 -0.000001912 0.000007674 0.000006356 0.000005361 -0.000001417 0.000001029 0.000001453 -0.000008227 0.000007689 0.000000381 0.000000264 -0.000013594 -0.000005969 -0.000007734 0.000008178 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Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 141 C1[X(C17H24BN2O5)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.0032999999999 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;42,46,34,36,37,38,39,41,40/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s36;s37;s37;s36;s41;s42;s42;s42;s40;s46;s46;s46;/rC:3.3844,.1732,-.3399;5.1373,-.8595,.6063;4.7208,.1131,1.4576;5.9492,-1.5757,.6878;5.0969,.4125,2.4311;3.6445,.7327,.8584;4.3015,-.8059,-.4894;2.8504,1.7959,1.4562;3.3377,2.1125,2.3863;2.7922,2.6444,.7642;1.8345,1.4376,1.6764;4.3483,-1.6957,-1.6359;4.5811,-1.1295,-2.5463;5.1188,-2.4563,-1.462;3.3723,-2.1809,-1.7664;2.1863,.516,-1.3549;1.8746,1.6975,-1.1941;.9189,-.4526,-1.048;-.2796,-.2803,-1.7601;.8938,-1.4454,-.0553;-1.4426,-1.002,-1.4778;-.3185,.4746,-2.5511;-.2496,-2.1829,.2448;1.7901,-1.6421,.5437;-1.4408,-1.9415,-.4431;-2.3495,-.7969,-2.0478;-.2488,-2.9345,1.0377;-2.5368,-2.6279,-.0292;-3.7908,-2.1885,-.4744;-3.9366,-2.3724,-1.5541;-4.5435,-2.7657,.0783;-3.9284,-1.1124,-.2692;2.608,.3621,-2.5021;-1.1754,1.7239,.2324;-.2087,2.1754,.0065;-2.2411,2.0777,-.7098;-1.2063,.8828,1.4305;-2.0399,2.8024,-1.6579;-.2612,.8196,2.1918;-2.3356,.2054,1.6232;-3.4392,1.5414,-.4487;-4.462,1.8425,-1.3793;-4.1972,1.4798,-2.3839;-5.3633,1.334,-1.0184;-4.6363,2.9267,-1.4395;-2.3581,-.6753,2.732;-2.2094,-.1252,3.6727;-3.3433,-1.1534,2.7198;-1.57,-1.4349,2.6332; 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 44 45 46 47 48 49 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "52_p_2COOMe_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 6 7 8 8 8 12 12 12 16 16 16 17 18 18 19 19 20 20 21 21 23 23 25 27 28 29 29 29 34 34 34 36 36 37 37 40 41 42 42 42 46 46 46 6 7 16 3 4 7 5 6 8 12 9 10 11 13 14 15 17 18 33 35 19 20 21 22 23 24 25 26 25 27 28 49 29 30 31 32 35 36 37 38 41 39 40 46 42 43 44 45 47 48 49 1.3477 1.3499 1.6072 1.3579 1.0858 1.379 1.0857 1.3789 1.4555 1.4521 1.0967 1.0965 1.0995 1.0971 1.0965 1.0977 1.2324 1.6244 1.2319 2.4515 1.4047 1.4042 1.3975 1.0941 1.3933 1.0958 1.3976 1.0906 1.3966 1.0925 1.3577 2.5573 1.4014 1.1049 1.0979 1.1041 1.0906 1.4659 1.4641 1.2102 1.3383 1.2152 1.3308 1.4162 1.4152 1.1005 1.096 1.0998 1.0998 1.0952 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 7 7 7 13 13 14 1 1 1 17 17 18 16 16 16 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 23 25 28 28 28 30 30 31 35 35 36 17 34 34 38 34 34 39 37 36 41 41 41 43 43 44 40 40 40 47 47 48 27 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 27 28 29 29 29 29 29 29 34 34 34 35 36 36 36 37 37 37 40 41 42 42 42 42 42 42 46 46 46 46 46 46 49 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 33 18 33 33 35 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 49 29 30 31 32 31 32 32 36 37 37 34 38 41 41 39 40 40 46 42 43 44 45 44 45 45 47 48 49 48 49 49 46 105.5695 128.0846 126.2442 130.8955 106.524 122.5805 130.8001 106.7815 122.4183 110.5179 124.2709 125.1407 110.6065 123.6279 125.7325 108.466 109.5738 110.3846 109.5968 109.5638 109.2407 110.2268 108.8106 109.642 109.9019 108.5516 109.6984 108.0927 109.5816 107.8335 110.4681 109.136 111.6271 117.7543 119.7878 124.6885 115.457 122.9759 118.7805 118.2136 122.766 119.914 117.2877 119.7129 119.2967 120.9553 120.1571 121.3273 118.4856 118.8095 124.3689 116.8045 92.813 117.8362 112.1087 106.7848 110.9809 108.2981 109.1132 109.4721 114.2879 115.2209 130.4846 140.7155 121.8169 115.3874 122.7953 121.737 115.3918 122.8707 116.3191 115.6896 110.8703 106.2071 111.1179 110.2186 108.2428 110.1913 110.8831 106.0821 110.3648 110.4576 109.0095 110.0209 146.2902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 7 7 16 16 6 6 16 16 6 6 6 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 1 18 33 1 1 17 17 33 33 16 16 16 20 20 16 16 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 20 25 21 23 23 25 25 25 36 37 35 35 37 37 35 35 36 36 34 38 34 39 37 37 37 36 36 36 40 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 25 25 27 28 28 28 34 34 34 34 34 34 34 34 34 34 36 36 37 37 40 40 40 41 41 41 46 46 46 6 6 6 6 7 7 7 7 16 16 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 35 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 27 27 28 28 49 29 29 29 35 35 36 36 36 36 37 37 37 37 41 41 40 40 46 46 46 42 42 42 49 49 49 3 8 3 8 2 12 2 12 17 18 33 17 18 33 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 35 35 35 19 20 19 20 19 20 34 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 49 49 29 29 46 30 31 32 17 17 38 41 38 41 39 40 39 40 42 42 46 46 47 48 49 43 44 45 27 27 27 0.1937 -176.8865 176.6741 -0.4062 -0.2133 177.8003 -176.7784 1.2351 28.6333 -91.8093 146.4974 -155.5718 83.9856 -37.7077 -0.128 179.9186 179.9235 -0.0298 0.1536 -177.8088 -179.8002 2.2374 -0.1033 176.9461 179.9386 -3.0121 -175.3076 -55.7017 64.6457 8.0369 127.6428 -112.0099 65.0378 -174.3808 -54.403 -117.2529 3.3286 123.3063 -105.244 14.6426 137.7304 176.1463 -0.744 57.1598 -119.7305 -64.467 118.6427 -25.4028 -174.731 3.2405 2.4374 -179.5912 174.8012 -3.0717 -2.2099 179.9172 0.1621 178.0292 -177.8202 0.0469 -0.616 -178.5936 177.3094 -0.6681 -3.0888 175.3502 179.0803 -2.4807 3.316 -175.2405 -178.6496 2.794 105.1112 -72.8993 -13.1841 165.2834 35.4621 69.7975 -171.7461 -52.4991 -93.15 87.6872 0.5819 -179.6337 179.586 -0.6296 7.8482 -172.4007 -171.1484 8.6027 -177.9672 1.8149 176.364 -3.8881 61.1944 -178.8509 -59.7023 60.4002 -179.8642 -60.0242 -35.8875 -157.8958 80.8399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00039 0.00062 0.00131 0.00215 0.00267 0.00292 0.00301 0.00424 0.00516 0.00543 0.00741 0.00885 0.00945 0.01134 0.01185 0.01201 0.01277 0.01543 0.01704 0.01803 0.01877 0.01988 0.02082 0.02273 0.02354 0.02410 0.02637 0.02793 0.03080 0.03245 0.03807 0.04020 0.04152 0.04633 0.04919 0.05057 0.05531 0.05879 0.05899 0.06032 0.06237 0.06459 0.06864 0.07197 0.07620 0.08199 0.08307 0.08434 0.08750 0.08868 0.09712 0.10196 0.10570 0.11184 0.11581 0.11977 0.12176 0.12906 0.13340 0.13497 0.13551 0.13657 0.13787 0.14380 0.14848 0.17102 0.17807 0.18082 0.18139 0.18267 0.18384 0.18478 0.18649 0.18925 0.19063 0.19104 0.19230 0.19497 0.19660 0.20027 0.20504 0.20704 0.21234 0.21869 0.22510 0.22815 0.24895 0.24975 0.25826 0.25921 0.26544 0.27644 0.28326 0.28956 0.31209 0.32971 0.33415 0.34121 0.34374 0.34522 0.34586 0.34837 0.34950 0.34957 0.35154 0.35285 0.35329 0.35400 0.35445 0.35453 0.35545 0.35712 0.35788 0.36094 0.36378 0.36719 0.37457 0.37805 0.38278 0.38373 0.38495 0.38825 0.39762 0.40356 0.42075 0.42485 0.42795 0.44562 0.47013 0.47088 0.47915 0.48121 0.48823 0.50043 0.50429 0.51059 0.58158 0.59783 0.87072 0.90139 Angle between quadratic step and forces= 78.31 degrees. 1 2 3 0.00160717 0.00000381 0.00000000 0.00000346 0.00000084 0.00000084 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 R51 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 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 2.54686 2.55089 3.03724 2.56615 2.05180 2.60600 2.05169 2.60580 2.75058 2.74407 2.07241 2.07204 2.07783 2.07320 2.07213 2.07438 2.32898 3.06958 2.32795 4.63276 2.65447 2.65356 2.64095 2.06755 2.63289 2.07084 2.64106 2.06093 2.63928 2.06445 2.56575 4.83266 2.64819 2.08798 2.07471 2.08649 2.06091 2.77012 2.76684 2.28696 2.52902 2.29648 2.51492 2.67631 2.67425 2.07957 2.07114 2.07831 2.07831 2.06967 2.07672 1.84254 2.23550 2.20338 2.28456 1.85920 2.13943 2.28289 1.86369 2.13660 1.92890 2.16894 2.18412 1.93045 2.15771 2.19445 1.89309 1.91242 1.92657 1.91283 1.91225 1.90661 1.92382 1.89910 1.91361 1.91815 1.89458 1.91460 1.88657 1.91256 1.88205 1.92803 1.90478 1.94826 2.05520 2.09069 2.17623 2.01510 2.14633 2.07311 2.06322 2.14267 2.09289 2.04706 2.08938 2.08212 2.11107 2.09714 2.11756 2.06796 2.07362 2.17065 2.03862 1.61989 2.05663 1.95667 1.86375 1.93698 1.89016 1.90438 1.91065 1.99470 2.01098 2.27739 2.45595 2.12611 2.01389 2.14318 2.12471 2.01397 2.14450 2.03015 2.01916 1.93505 1.85366 1.93937 1.92368 1.88919 1.92320 1.93528 1.85148 1.92623 1.92785 1.90258 1.92023 2.55324 0.00338 -3.08725 3.08354 -0.00709 -0.00372 3.10320 -3.08537 0.02156 0.49975 -1.60237 2.55686 -2.71524 1.46583 -0.65812 -0.00223 3.14017 3.14026 -0.00052 0.00268 -3.10335 -3.13810 0.03905 -0.00180 3.08829 3.14052 -0.05257 -3.05969 -0.97218 1.12828 0.14027 2.22779 -1.95494 1.13512 -3.04352 -0.94951 -2.04645 0.05809 2.15210 -1.83685 0.25556 2.40385 3.07433 -0.01299 0.99763 -2.08969 -1.12516 2.07071 -0.44336 -3.04963 0.05656 0.04254 -3.13446 3.05086 -0.05361 -0.03857 3.14015 0.00283 3.10720 -3.10355 0.00082 -0.01075 -3.11705 3.09463 -0.01166 -0.05391 3.06044 3.12554 -0.04330 0.05787 -3.05852 -3.11802 0.04876 1.83454 -1.27233 -0.23011 2.88474 0.61893 1.21820 -2.99753 -0.91628 -1.62577 1.53043 0.01016 -3.13520 3.13437 -0.01099 0.13698 -3.00896 -2.98710 0.15014 -3.10611 0.03168 3.07813 -0.06786 1.06804 -3.12154 -1.04200 1.05418 -3.13922 -1.04762 -0.62635 -2.75580 1.41092 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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7.249156 6.531346 5.385147 6.913976 4.586891 5.342085 6.333554 7.903622 5.142452 3.831905 6.971650 4.966268 3.895696 4.007446 4.322285 2.933407 8.166237 4.388049 5.322393 3.224308 4.845667 3.689219 6.049846 4.173532 2.017344 1.095997 1.801635 0.000000 8.551147 10.679082 10.191448 11.698285 10.772090 8.869371 9.732406 8.106429 8.881702 7.753613 7.334632 10.105829 10.131048 11.141757 9.504327 7.236441 6.630470 6.514075 5.419264 7.184228 5.063199 5.088423 6.941794 8.130507 5.907880 4.411938 7.729126 6.103335 5.273713 5.346369 5.892081 4.264446 7.757969 4.027400 4.717911 2.643881 4.917209 2.608516 6.063621 4.698825 2.081754 1.099794 1.782780 1.800788 0.000000 6.567521 7.793130 7.235788 8.602340 7.539938 6.443909 7.398968 5.904439 6.350863 6.435691 4.812047 8.068142 8.730340 8.755880 7.439081 6.226798 6.241804 5.007675 4.965395 4.351632 4.320586 5.778722 3.592349 4.788552 3.539187 4.781393 3.524677 3.386594 3.824109 4.872685 4.023483 3.415277 7.289304 3.660994 4.491651 4.408965 2.334135 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5.600265 6.060580 6.258004 4.555961 7.302004 8.047136 7.909134 6.658801 5.815518 6.027034 4.550915 4.722193 3.646693 4.135681 5.664735 2.829776 3.962188 3.120395 4.788139 2.557331 3.073495 3.893206 4.900343 4.140108 3.753608 6.859736 3.987124 4.667638 4.895311 2.636361 6.048875 2.643942 2.072841 4.674450 5.933339 6.369359 5.948866 6.709128 1.098955 1.790141 1.797597 0.000000 C17H24BN2O5(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 0 0 0 0 0 0 323.0032999999999 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;42,46,34,36,37,38,39,41,40/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s36;s37;s37;s36;s41;s42;s42;s42;s40;s46;s46;s46;/rC:-3.3105,-.4101,-.5552;-5.1852,.3616,.4061;-4.7319,-.6754,1.1565;-6.056,.9989,.5265;-5.1283,-1.1213,2.0635;-3.581,-1.1326,.5499;-4.2965,.5081,-.6381;-2.7321,-2.1993,1.0599;-3.2359,-2.6651,1.9154;-2.5717,-2.9481,.2752;-1.7606,-1.7958,1.3798;-4.3609,1.528,-1.6698;-4.5028,1.0638,-2.6537;-5.1985,2.2007,-1.4502;-3.4227,2.0977,-1.6846;-2.0412,-.5325,-1.5335;-1.642,-1.698,-1.4987;-.8734,.4829,-1.0398;.3678,.4915,-1.6973;-.9771,1.3432,.0652;1.4531,1.2578,-1.2636;.5061,-.1538,-2.57;.0864,2.1215,.5172;-1.9141,1.3956,.631;1.325,2.0581,-.1251;2.3999,1.1943,-1.8011;-.0137,2.7661,1.3936;2.3401,2.7681,.4309;3.6457,2.4833,.0089;3.8275,2.8109,-1.0306;4.3214,3.0421,.6695;3.8609,1.4035,.0905;-2.4188,-.2689,-2.6762;1.3282,-1.6724,.0874;.4136,-2.1637,-.2466;2.4631,-1.8247,-.8278;1.2329,-.9873,1.3778;2.3674,-2.4386,-1.8663;.2504,-1.0909,2.0855;2.2924,-.2562,1.7154;3.5995,-1.2365,-.4355;4.6868,-1.3413,-1.3352;4.4416,-.8772,-2.3023;5.5252,-.8154,-.8643;4.9519,-2.3934,-1.5155;2.1898,.4786,2.9218;2.0418,-.1941,3.7791;3.1321,1.0273,3.0239;1.3479,1.183,2.87; 0.3634941 0.1423068 0.1346301 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= 492 492 492 492 492 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1171.48069853118 -1171.48069853 1 0.7606 1.159816270451e+03 -7.412940865451e+03 2.739385250088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572361536 LenY= 1572116016 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. 0.7606 Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 14848 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 6.98D-14 1.00D-09 XBig12= 2.24D+02 3.43D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 6.98D-14 1.00D-09 XBig12= 2.83D+01 7.63D-01. 147 vectors produced by pass 2 Test12= 6.98D-14 1.00D-09 XBig12= 8.50D-01 2.47D-01. 147 vectors produced by pass 3 Test12= 6.98D-14 1.00D-09 XBig12= 1.53D-02 1.74D-02. 147 vectors produced by pass 4 Test12= 6.98D-14 1.00D-09 XBig12= 1.94D-04 1.64D-03. 147 vectors produced by pass 5 Test12= 6.98D-14 1.00D-09 XBig12= 1.71D-06 1.40D-04. 145 vectors produced by pass 6 Test12= 6.98D-14 1.00D-09 XBig12= 1.38D-08 1.13D-05. 74 vectors produced by pass 7 Test12= 6.98D-14 1.00D-09 XBig12= 1.14D-10 8.02D-07. 7 vectors produced by pass 8 Test12= 6.98D-14 1.00D-09 XBig12= 9.02D-13 6.25D-08. 3 vectors produced by pass 9 Test12= 6.98D-14 1.00D-09 XBig12= 1.07D-14 7.99D-09. 1 vectors produced by pass 10 Test12= 6.98D-14 1.00D-09 XBig12= 2.15D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 9.01D-15 Solved reduced A of dimension 1112 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.274 6.313 194.721 -11.498 8.034 198.838 264.079 7.272 224.218 -16.913 19.481 243.329 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 44 45 46 47 48 49 C C C H H N N C H H H C H H H B H C C C C H C H C H H O C H H H H C H C C O O O O C H H H C H H H 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00006 -0.00007 -0.00026 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00066 0.00016 0.00479 0.00640 -0.00340 0.00488 -0.00004 0.00394 0.00015 -0.00343 -0.00035 -0.00033 -0.00091 -0.00001 -0.00002 0.00000 0.00001 0.00032 0.15624 -0.01186 -0.05214 -0.05240 0.04491 0.04911 -0.00178 -0.00523 -0.00145 0.00080 0.00002 0.00074 -0.00167 0.00066 0.00003 0.00086 0.01768 -0.00363 0.00055 -0.00177 0.00056 -0.02091 -0.02200 -0.29519 -0.00291 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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) 0 2-A -1171.4806985 0.76062 0. 0.75009 3.521E-9 6.271E-6 0.4015743 0.4287208 -1171.0519777 -1171.0510335 -1171.1401178 25.8378696,-14.4120998,-11.4257698,-5.5892053,6.4751847,5.5399502 C01 [X(C17H24B1N2O5)] 0.9730558 -0.8032469 1.3658334 0.4484715 -0.0928807 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AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;42,46,34,36,37,38,39,41,40/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s36;s37;s37;s36;s41;s42;s42;s42;s40;s46;s46;s46;/rC:3.3844,.1732,-.3399;5.1373,-.8595,.6063;4.7208,.1131,1.4576;5.9492,-1.5757,.6878;5.0969,.4125,2.4311;3.6445,.7327,.8584;4.3015,-.8059,-.4894;2.8504,1.7959,1.4562;3.3377,2.1125,2.3863;2.7922,2.6444,.7642;1.8345,1.4376,1.6764;4.3483,-1.6957,-1.6359;4.5811,-1.1295,-2.5463;5.1188,-2.4563,-1.462;3.3723,-2.1809,-1.7664;2.1863,.516,-1.3549;1.8746,1.6975,-1.1941;.9189,-.4526,-1.048;-.2796,-.2803,-1.7601;.8938,-1.4454,-.0553;-1.4426,-1.002,-1.4778;-.3185,.4746,-2.5511;-.2496,-2.1829,.2448;1.7901,-1.6421,.5437;-1.4408,-1.9415,-.4431;-2.3495,-.7969,-2.0478;-.2488,-2.9345,1.0377;-2.5367,-2.6279,-.0292;-3.7908,-2.1885,-.4744;-3.9366,-2.3724,-1.5541;-4.5435,-2.7657,.0783;-3.9284,-1.1124,-.2692;2.608,.3621,-2.5021;-1.1754,1.7239,.2324;-.2087,2.1754,.0065;-2.2411,2.0777,-.7098;-1.2063,.8828,1.4305;-2.0399,2.8024,-1.6579;-.2612,.8196,2.1918;-2.3356,.2054,1.6232;-3.4392,1.5414,-.4487;-4.462,1.8425,-1.3793;-4.1972,1.4798,-2.3839;-5.3633,1.334,-1.0184;-4.6363,2.9267,-1.4395;-2.3581,-.6753,2.732;-2.2094,-.1252,3.6727;-3.3433,-1.1534,2.7198;-1.57,-1.4349,2.6332; Gaussian 16 30-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 141 C1[X(C17H24BN2O5)] 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 0 0 0 0 0 0 323.0032999999999 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;42,46,34,36,37,38,39,41,40/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s36;s37;s37;s36;s41;s42;s42;s42;s40;s46;s46;s46;/rC:3.3844,.1732,-.3399;5.1373,-.8595,.6063;4.7208,.1131,1.4576;5.9492,-1.5757,.6878;5.0969,.4125,2.4311;3.6445,.7327,.8584;4.3015,-.8059,-.4894;2.8504,1.7959,1.4562;3.3377,2.1125,2.3863;2.7922,2.6444,.7642;1.8345,1.4376,1.6764;4.3483,-1.6957,-1.6359;4.5811,-1.1295,-2.5463;5.1188,-2.4563,-1.462;3.3723,-2.1809,-1.7664;2.1863,.516,-1.3549;1.8746,1.6975,-1.1941;.9189,-.4526,-1.048;-.2796,-.2803,-1.7601;.8938,-1.4454,-.0553;-1.4426,-1.002,-1.4778;-.3185,.4746,-2.5511;-.2496,-2.1829,.2448;1.7901,-1.6421,.5437;-1.4408,-1.9415,-.4431;-2.3495,-.7969,-2.0478;-.2488,-2.9345,1.0377;-2.5368,-2.6279,-.0292;-3.7908,-2.1885,-.4744;-3.9366,-2.3724,-1.5541;-4.5435,-2.7657,.0783;-3.9284,-1.1124,-.2692;2.608,.3621,-2.5021;-1.1754,1.7239,.2324;-.2087,2.1754,.0065;-2.2411,2.0777,-.7098;-1.2063,.8828,1.4305;-2.0399,2.8024,-1.6579;-.2612,.8196,2.1918;-2.3356,.2054,1.6232;-3.4392,1.5414,-.4487;-4.462,1.8425,-1.3793;-4.1972,1.4798,-2.3839;-5.3633,1.334,-1.0184;-4.6363,2.9267,-1.4395;-2.3581,-.6753,2.732;-2.2094,-.1252,3.6727;-3.3433,-1.1534,2.7198;-1.57,-1.4349,2.6332; chk=52_p_2COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "52_p_2COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1260 A 1111 A 1111 1683 1260 93 92 2342.3050246259 49 49 49 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 -0.0463782465 0.000000 2.243705 0.000000 2.240675 1.357948 0.000000 3.270039 1.085766 2.225636 0.000000 3.266220 2.224750 1.085708 2.778206 0.000000 1.347742 2.196985 1.378929 3.266383 2.164579 0.000000 1.349875 1.379033 2.193397 2.166373 3.262843 2.148299 0.000000 2.478771 3.606018 2.516061 4.643386 2.812657 1.455544 3.558174 0.000000 3.345855 3.903740 2.602500 4.827759 2.446752 2.081467 4.208926 1.096674 0.000000 2.770691 4.219210 3.257029 5.270888 3.615467 2.095287 3.969189 1.096475 1.792085 0.000000 2.840144 4.162982 3.183321 5.195059 3.502006 2.107728 3.976232 1.099539 1.794226 1.790485 0.000000 2.470184 2.519770 3.602839 2.824372 4.641729 3.551595 1.452099 4.898644 5.630423 5.198017 5.206598 0.000000 2.827983 3.212596 4.194593 3.539787 5.236224 3.992056 2.100899 5.251068 6.032127 5.329409 5.653797 1.097090 0.000000 3.343900 2.613041 3.909497 2.467136 4.835983 4.210351 2.082732 5.634103 6.233385 6.032144 5.983236 1.096523 1.795826 0.000000 2.752692 3.239008 4.180371 3.609723 5.226804 3.931000 2.094084 5.145227 5.973240 5.479529 5.226091 1.097716 1.781825 1.794097 0.000000 1.607236 3.800833 3.807414 4.765227 4.776615 2.659299 2.640225 3.159375 4.227397 3.064018 3.187781 3.105627 3.140431 4.176781 2.974797 0.000000 2.309205 4.519301 4.200321 5.554950 5.017582 2.876791 3.557157 2.825952 3.889971 2.360880 2.882525 4.222331 4.140697 5.277323 4.196753 1.232441 0.000000 2.640395 4.549369 4.588325 5.438595 5.505289 3.531006 3.446603 3.880409 4.921846 4.047853 3.439988 3.694796 4.014313 4.671750 3.085837 1.624353 2.357440 0.000000 3.955678 5.939481 5.959236 6.816754 6.852198 4.825029 4.783062 4.944895 6.000216 4.935803 4.385179 4.841068 4.996560 5.828067 4.116883 2.622729 2.978678 1.404683 0.000000 2.983973 4.334544 4.400474 5.111412 5.224974 3.625651 3.494316 4.076662 4.959109 4.582857 3.492196 3.807158 4.461068 4.566352 3.100319 2.684498 3.483767 1.404204 2.374991 0.000000 5.096631 6.903487 6.917204 7.723826 7.748884 5.860481 5.831840 5.904771 6.890748 6.021347 5.161355 5.834393 6.119041 6.720634 4.965498 3.935474 4.286196 2.462356 1.397533 2.771045 0.000000 4.323367 6.443117 6.449418 7.346969 7.358829 5.234146 5.218698 5.276953 6.358313 5.037464 4.840902 5.227457 5.155481 6.272155 4.614025 2.776039 2.854225 2.156397 1.094098 3.374158 2.143801 0.000000 4.370217 5.558796 5.607798 6.244173 6.332532 4.903151 4.811207 5.187315 5.992080 5.729354 4.415962 4.991426 5.677589 5.639797 4.142800 3.971936 4.651873 2.455738 2.764124 1.393265 2.405236 3.857981 0.000000 2.572526 3.438045 3.536254 4.162157 4.326499 3.029405 2.841475 3.711682 4.459461 4.407616 3.281656 3.361261 4.195327 3.970704 2.851433 2.901537 3.765599 2.169661 3.383124 1.095839 3.866051 4.301649 2.131195 0.000000 5.269301 6.748602 6.767590 7.485026 7.519611 5.891160 5.853779 5.999179 6.875664 6.356655 5.161204 5.915825 6.430129 6.658248 4.997481 4.475099 4.979795 2.855025 2.417138 2.418046 1.397590 3.397176 1.396649 3.391508 0.000000 6.060974 7.943510 7.943887 8.772575 8.773365 6.834720 6.831159 6.785252 7.776254 6.796142 6.030604 6.770311 6.956429 7.672783 5.893481 4.772515 4.979351 3.435184 2.152704 3.861251 1.090599 2.448479 3.403898 4.956427 2.170410 0.000000 4.975504 5.788091 5.844790 6.354874 6.459176 5.351461 5.250584 5.670685 6.336701 6.359779 4.884966 5.460383 6.279399 5.940437 4.641479 4.853823 5.562787 3.445768 3.856545 2.171959 3.389244 4.950316 1.092462 2.464022 2.144648 4.301365 0.000000 6.557641 7.900753 7.899129 8.580950 8.577301 7.091490 7.091803 7.127256 7.925615 7.538226 6.208445 7.131180 7.697046 7.790371 6.175302 5.826517 6.286967 4.208497 3.688077 3.628702 2.437032 4.572307 2.346130 4.474544 1.357738 2.731691 2.542982 0.000000 7.555060 9.090895 9.026501 9.828201 9.705588 8.098964 8.209596 7.981734 8.803289 8.259990 7.029792 8.236248 8.689212 8.968145 7.278651 6.619267 6.907653 5.052088 4.197944 4.761609 2.815784 4.843723 3.613513 5.699221 2.363084 2.547432 3.922766 1.401363 0.000000 7.845493 9.449429 9.497350 10.168104 10.258769 8.540207 8.453097 8.514721 9.410482 8.707507 7.632675 8.312862 8.664908 9.056269 7.314485 6.772912 7.103815 5.245760 4.218210 5.141835 2.846770 4.710670 4.106860 6.142420 2.765668 2.290175 4.542338 2.085704 1.104911 0.000000 8.465489 9.880834 9.798921 10.577590 10.419947 8.938212 9.077377 8.796442 9.551873 9.140773 7.803891 9.118532 9.634566 9.789246 8.148951 7.623269 7.920367 6.038018 5.266737 5.596926 3.892079 5.938418 4.336550 6.449336 3.252382 3.634632 4.403775 2.014392 1.097890 1.785471 0.000000 7.425283 9.111361 8.904661 9.934666 9.543224 7.875579 8.238594 7.575435 8.381411 7.768424 6.595320 8.409013 8.808933 9.223929 7.528855 6.420265 6.513535 4.953629 4.028545 4.838394 2.766287 4.556039 3.865742 5.800198 2.627839 2.399205 4.308915 2.071456 1.104123 1.799675 1.797950 0.000000 2.305105 4.189401 4.494994 5.009387 5.525675 3.536116 2.878051 4.216954 5.243291 3.988956 4.383473 2.830807 2.473860 3.915227 2.755433 1.231900 2.007955 2.372999 3.049835 3.491767 4.395141 2.929060 4.710428 3.736670 5.093059 5.111404 5.617716 6.443892 7.180645 7.156011 8.221113 7.062930 0.000000 4.850138 6.831060 6.233891 7.864781 6.774633 4.960433 6.075995 4.208288 5.015805 4.107551 3.350546 6.759855 7.000049 7.743523 6.318610 3.908906 3.367241 3.280679 2.964703 3.795904 3.229071 3.169113 4.015044 4.496745 3.736566 3.596213 4.817387 4.567273 4.758892 5.253203 5.614731 3.984399 4.862747 0.000000 4.127852 6.176557 5.537105 7.242592 6.093953 4.201744 5.429220 3.406447 4.271382 3.130444 2.739995 6.200759 6.354649 7.210516 5.911402 3.216056 2.451550 3.047935 3.025927 3.785457 3.717718 3.073447 4.365026 4.342462 4.320774 4.199744 5.213030 5.337864 5.666249 6.084039 6.573502 4.972111 4.185079 1.090588 0.000000 5.950647 8.049821 7.551579 9.076456 8.153829 6.237711 7.153316 5.540274 6.380499 5.275268 4.765935 7.649595 7.758955 8.677036 7.124785 4.738863 4.161542 4.062314 3.242006 4.761104 3.272883 3.107530 4.798973 5.626581 4.106720 3.172589 5.669592 4.763710 4.545024 4.836409 5.420421 3.635624 5.446966 1.465883 2.157159 0.000000 4.971192 6.629980 5.977034 7.602506 6.399500 4.886806 6.072447 4.158299 4.803571 4.419911 3.100757 6.848779 7.304731 7.715183 6.369546 4.404877 4.128509 3.527487 3.520174 3.469712 3.473706 4.099782 3.423472 4.017469 3.397369 4.028284 3.955097 4.028148 4.443111 5.192207 5.126144 3.778812 5.503251 1.464147 2.166544 2.660722 0.000000 6.170313 8.369445 7.914952 9.407237 8.565367 6.551947 7.389124 5.884359 6.763893 5.407479 5.290645 7.812977 7.751582 8.884775 7.357817 4.814577 4.093834 4.440905 3.551372 5.405449 3.855236 3.029844 5.628418 6.266529 4.933486 3.633641 6.586783 5.691031 5.419947 5.512481 6.347225 4.563015 5.317034 2.341787 2.552746 1.210208 3.730671 0.000000 4.485228 5.871674 5.085165 6.824109 5.378886 4.127968 5.536172 3.343066 3.829066 3.832898 2.244821 6.498084 7.049533 7.281887 6.154078 4.319833 4.098335 3.675212 4.102084 3.393150 4.263739 4.755731 3.578524 3.603254 3.994686 4.994796 3.927455 4.689995 5.349316 6.142411 5.971576 4.820490 5.520298 2.343595 2.572244 3.731229 1.215243 4.681372 0.000000 6.047509 7.616514 7.058948 8.525525 7.479128 6.051797 7.038222 5.426926 6.033705 5.742872 4.348572 7.675244 8.185748 8.495318 7.054322 5.423303 5.280988 4.261417 3.988641 3.996376 3.445456 4.643875 3.457644 4.647485 3.111109 3.805381 3.815209 3.286092 3.499769 4.393593 4.011162 2.802614 6.440579 2.363463 3.319351 2.992855 1.330840 4.194921 2.236851 0.000000 6.960240 8.968440 8.500606 9.957414 9.079252 7.248543 8.088898 6.576643 7.368175 6.443447 5.686669 8.516627 8.709681 9.499866 7.873274 5.789504 5.368087 4.829927 3.875730 5.277363 3.393285 3.911121 4.952311 6.201998 4.015478 3.035208 5.693964 4.286453 3.746585 4.097270 4.477637 2.704540 6.494268 2.371084 3.323407 1.338298 2.991800 2.238335 4.194386 2.701072 0.000000 8.089034 10.168028 9.765404 11.151229 10.389242 8.482580 9.198112 7.843022 8.665330 7.606641 7.010440 9.497660 9.590217 10.501325 8.815544 6.779353 6.340975 5.859286 4.705709 6.422420 4.149417 4.518085 6.048638 7.411372 4.931757 3.446204 6.812594 5.051097 4.185504 4.251141 4.833958 3.201346 7.310075 3.662432 4.485695 2.331457 4.406246 2.620235 5.607605 4.026965 1.415154 0.000000 7.960229 10.076960 9.805920 11.032701 10.521566 8.518368 9.002313 8.032100 8.940347 7.753613 7.271072 9.147017 9.159303 10.155283 8.430831 6.537289 6.191096 5.629657 4.339872 6.316413 3.816821 4.010318 5.992428 7.359640 4.803054 2.951360 6.839753 5.017450 4.155483 3.949202 4.920099 3.356211 6.897366 4.004511 4.701662 2.643129 4.883777 2.632538 6.071623 4.598533 2.079250 1.100461 0.000000 8.850386 10.849520 10.455161 11.804635 11.052756 9.220847 9.912992 8.590762 9.375784 8.450259 7.686338 10.191880 10.358277 11.155116 9.445853 7.601189 7.249156 6.531346 5.385147 6.913976 4.586891 5.342085 6.333554 7.903622 5.142452 3.831905 6.971650 4.966268 3.895696 4.007446 4.322285 2.933407 8.166237 4.388049 5.322393 3.224308 4.845667 3.689219 6.049846 4.173532 2.017344 1.095997 1.801635 0.000000 8.551147 10.679082 10.191448 11.698285 10.772090 8.869371 9.732406 8.106429 8.881702 7.753613 7.334632 10.105829 10.131048 11.141757 9.504327 7.236441 6.630470 6.514075 5.419264 7.184228 5.063199 5.088423 6.941794 8.130507 5.907880 4.411938 7.729126 6.103335 5.273713 5.346369 5.892081 4.264446 7.757969 4.027400 4.717911 2.643881 4.917209 2.608516 6.063621 4.698825 2.081754 1.099794 1.782780 1.800788 0.000000 6.567521 7.793130 7.235788 8.602340 7.539938 6.443909 7.398968 5.904439 6.350863 6.435691 4.812047 8.068142 8.730340 8.755880 7.439081 6.226798 6.241804 5.007675 4.965395 4.351632 4.320586 5.778722 3.592349 4.788552 3.539187 4.781393 3.524677 3.386594 3.824109 4.872685 4.023483 3.415277 7.289304 3.660994 4.491651 4.408965 2.334135 5.609578 2.631247 1.416240 4.024938 5.260105 5.848067 5.209020 5.963787 0.000000 6.890601 7.994753 7.279559 8.807764 7.430569 6.551712 7.757489 5.848490 6.118255 6.414523 4.772865 8.582015 9.262579 9.246733 8.060117 6.708923 6.609612 5.672613 5.767426 5.026992 5.280553 6.532292 4.452602 5.299730 4.563898 5.761497 4.321927 4.480483 4.894532 5.945806 5.033889 4.412202 7.846828 4.040247 4.768295 4.905100 2.655105 6.083977 2.623230 2.079835 4.612603 5.870955 6.573406 5.837958 6.429495 1.099793 0.000000 7.508911 8.744948 8.260030 9.521476 8.589145 7.473439 8.298403 6.975473 7.444069 7.476146 5.883149 8.855886 9.514652 9.528517 8.141336 7.068691 7.118505 5.731850 5.497096 5.073402 4.610362 6.291454 4.093506 5.596941 3.774149 4.883108 3.946814 3.222050 3.387407 4.483758 3.319239 3.045930 8.061213 4.377888 5.316865 4.839125 3.221068 6.042507 3.697459 2.016086 4.160660 5.198969 5.806106 4.923511 5.968181 1.095224 1.803068 0.000000 5.997597 7.030454 6.584302 7.768079 6.921102 5.919419 6.679906 5.600265 6.060580 6.258004 4.555961 7.302004 8.047136 7.909134 6.658801 5.815518 6.027034 4.550915 4.722193 3.646693 4.135681 5.664735 2.829776 3.962188 3.120395 4.788139 2.557331 3.073495 3.893206 4.900343 4.140108 3.753608 6.859736 3.987124 4.667638 4.895311 2.636361 6.048875 2.643942 2.072841 4.674450 5.933339 6.369359 5.948866 6.709128 1.098955 1.790141 1.797597 0.000000 C17H24BN2O5(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 0 0 0 0 0 0 323.0032999999999 AuxInfo=1/0/N:8,12,29,19,20,21,23,3,2,18,25,1,16,6,7,28;42,46,34,36,37,38,39,41,40/E:(1,2)(4,5)(6,7)(8,9)(14,15);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3C3HHNNCHHHCHHHB4HC3C3C3C3HC3HC3HHOCHHHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s16;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s28;s29;s29;s29;s16;;s34;s34;s34;s36;s37;s37;s36;s41;s42;s42;s42;s40;s46;s46;s46;/rC:-3.3105,-.4101,-.5552;-5.1852,.3616,.4061;-4.7319,-.6754,1.1565;-6.056,.9989,.5265;-5.1283,-1.1213,2.0635;-3.581,-1.1326,.5499;-4.2965,.5081,-.6381;-2.7321,-2.1993,1.0599;-3.2359,-2.6651,1.9154;-2.5717,-2.9481,.2752;-1.7606,-1.7958,1.3798;-4.3609,1.528,-1.6698;-4.5028,1.0638,-2.6537;-5.1985,2.2007,-1.4502;-3.4227,2.0977,-1.6846;-2.0412,-.5325,-1.5335;-1.642,-1.698,-1.4987;-.8734,.4829,-1.0398;.3678,.4915,-1.6973;-.9771,1.3432,.0652;1.4531,1.2578,-1.2636;.5061,-.1538,-2.57;.0864,2.1215,.5172;-1.9141,1.3956,.631;1.325,2.0581,-.1251;2.3999,1.1943,-1.8011;-.0137,2.7661,1.3936;2.3401,2.7681,.4309;3.6457,2.4833,.0089;3.8275,2.8109,-1.0306;4.3214,3.0421,.6695;3.8609,1.4035,.0905;-2.4188,-.2689,-2.6762;1.3282,-1.6724,.0874;.4136,-2.1637,-.2466;2.4631,-1.8247,-.8278;1.2329,-.9873,1.3778;2.3674,-2.4386,-1.8663;.2504,-1.0909,2.0855;2.2924,-.2562,1.7154;3.5995,-1.2365,-.4355;4.6868,-1.3413,-1.3352;4.4416,-.8772,-2.3023;5.5252,-.8154,-.8643;4.9519,-2.3934,-1.5155;2.1898,.4786,2.9218;2.0418,-.1941,3.7791;3.1321,1.0273,3.0239;1.3479,1.183,2.87; 0.3634941 0.1423068 0.1346301 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= 1236 1236 1236 1236 1236 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1172.16648483657 -1172.46317931887 -0.296694482296 -1172.76974240801 -0.306563089141 -1172.77011836287 -0.000375954856 -1172.77019608281 -0.000077719940 -1172.77022453168 -0.000028448873 -1172.77022615780 -0.000001626120 -1172.77022661893 -0.000000461129 -1172.77022673579 -0.000000116861 -1172.77022680379 -0.000000068002 -1172.77022683099 -0.000000027197 -1172.77022683695 -0.000000005957 -1172.77022683770 -0.000000000754 -1172.77022683779 -0.000000000088 -1172.77022684 14 0.7602 1.166822195966e+03 -7.422193378160e+03 2.740342308978e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569661778 LenY= 1568072918 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. 0.7602 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 44 45 46 47 48 49 C C C H H N N C H H H C H H H B H C C C C H C H C H H O C H H H H C H C C O O O O C H H H C H H H 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00022 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00047 0.00018 0.00200 0.00380 -0.00178 0.00190 -0.00005 0.00136 0.00014 -0.00185 -0.00036 -0.00033 -0.00049 -0.00003 -0.00001 0.00000 0.00001 0.00035 0.05316 -0.01166 -0.03623 -0.03656 0.01311 0.01493 -0.00441 -0.00608 -0.00118 0.00093 0.00001 0.00085 -0.00129 0.00078 0.00002 0.00097 0.00491 -0.00156 0.00286 -0.00236 0.00041 -0.01515 -0.01569 -0.24192 -0.00284 0.01423 0.07021 -0.02642 -0.00788 -0.00614 -0.00452 -0.68006 0.80699 2.24810 4.27424 -1.99599 2.13991 -0.23357 1.53203 0.63608 -2.07565 -1.59963 -1.48204 0.29858 -0.03512 -0.05891 0.00208 0.05222 1.56796 59.76643 -52.14069 -40.73364 -41.09884 -7.94803 -9.04790 2.67548 3.68797 -1.32237 4.17694 0.04161 3.79399 -1.44877 3.49132 0.08203 4.31404 0.00175 -0.00056 0.00102 -0.00084 0.00015 -0.00541 -0.00560 -0.08632 -0.00101 0.00508 0.02505 -0.00943 -0.00281 -0.00219 -0.00161 -0.24266 0.28795 0.80218 1.52515 -0.71222 0.76357 -0.08334 0.54667 0.22697 -0.74064 -0.57079 -0.52883 0.10654 -0.01253 -0.02102 0.00074 0.01863 0.55949 21.32615 -18.60510 -14.53477 -14.66509 -2.83605 -3.22852 0.95468 1.31596 -0.47185 1.49044 0.01485 1.35379 -0.51696 1.24579 0.02927 1.53936 0.00164 -0.00052 0.00095 -0.00079 0.00014 -0.00505 -0.00524 -0.08069 -0.00095 0.00475 0.02342 -0.00881 -0.00263 -0.00205 -0.00151 -0.22684 0.26918 0.74988 1.42573 -0.66579 0.71380 -0.07791 0.51103 0.21217 -0.69236 -0.53358 -0.49436 0.09960 -0.01171 -0.01965 0.00069 0.01742 0.52302 19.93594 -17.39226 -13.58728 -13.70910 -2.65118 -3.01806 0.89244 1.23017 -0.44109 1.39328 0.01388 1.26554 -0.48326 1.16458 0.02736 1.43901 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 44 45 46 47 48 49 0.002147 0.000806 0.001121 0.000511 0.000845 0.002128 0.001058 0.002844 0.001687 0.002677 0.005650 0.000624 0.000536 0.000402 0.000583 0.002886 0.003807 -0.002988 -0.010413 0.004034 -0.016495 -0.004071 -0.012160 0.000622 0.002487 -0.000288 -0.002644 0.002777 -0.000483 -0.000172 -0.000112 0.000510 0.001112 -0.372065 0.030188 0.021312 0.004933 -0.195191 -0.153090 -0.031341 -0.016265 0.002595 0.001886 0.002688 0.003519 -0.001336 -0.001249 -0.000535 -0.001812 -0.001065 -0.000373 -0.000587 -0.000221 -0.000471 -0.001117 -0.000505 -0.001467 -0.000877 -0.001104 -0.003243 -0.000236 -0.000292 -0.000122 -0.000074 -0.001957 -0.002719 0.007511 0.006368 -0.001993 0.020800 -0.001572 0.013108 0.000587 -0.000845 0.001638 0.002406 -0.000717 0.001718 0.001029 0.000795 0.001369 -0.001018 0.514656 0.004007 -0.030308 -0.026020 0.294333 0.328649 0.030431 0.030356 -0.000529 -0.001660 -0.001283 -0.001908 0.000476 -0.001481 0.000187 0.001517 -0.001083 -0.000433 -0.000534 -0.000290 -0.000374 -0.001012 -0.000553 -0.001377 -0.000810 -0.001573 -0.002407 -0.000388 -0.000245 -0.000280 -0.000509 -0.000930 -0.001088 -0.004523 0.004045 -0.002040 -0.004306 0.005643 -0.000948 -0.001209 -0.001642 -0.001350 0.000238 -0.002060 -0.001235 -0.000858 -0.000683 -0.001879 -0.000094 -0.142591 -0.034195 0.008996 0.021087 -0.099142 -0.175560 0.000910 -0.014092 -0.002066 -0.000225 -0.001406 -0.001610 0.000860 0.002730 0.000348 0.000295 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 44 45 46 47 48 49 -0.000545 -0.000345 -0.000207 -0.000260 -0.000059 -0.000224 -0.000605 0.000848 0.000774 0.001585 0.001521 -0.000524 -0.000378 -0.000387 -0.000832 -0.000648 0.000741 -0.016645 -0.011265 0.000880 -0.004839 -0.002230 -0.010120 -0.001953 0.003510 0.001711 -0.001473 0.002571 0.001581 0.001242 0.001044 0.002877 -0.000465 -0.321496 0.034762 0.008082 0.019085 -0.207623 -0.279027 -0.034399 -0.024885 0.000483 0.001658 0.001008 -0.000692 0.001117 0.000964 0.001401 0.000591 0.000476 -0.000040 -0.000218 -0.000035 -0.000326 -0.000181 0.000137 -0.000637 -0.000812 0.000037 -0.001604 0.000326 0.000421 0.000158 0.000341 0.002221 0.003363 0.011085 0.010652 -0.003305 0.003659 0.002441 0.006020 0.000079 -0.002413 -0.002655 -0.000192 -0.000685 0.000176 -0.000188 0.000142 0.000110 0.001655 0.188593 0.036206 -0.020424 -0.017769 0.113744 0.113106 0.033137 0.011130 -0.000539 -0.002326 -0.000658 -0.001445 0.002175 0.001601 0.001428 0.000319 -0.000173 -0.000013 -0.000000 0.000006 0.000013 -0.000095 -0.000188 -0.000068 -0.000181 0.000041 0.000121 -0.000142 -0.000168 -0.000088 -0.000271 -0.000559 0.000349 -0.017307 -0.022554 0.008089 -0.023803 -0.002823 -0.016542 0.000490 0.008232 -0.003908 0.001489 0.006194 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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) GINC-NODO02 BPR 2024-09-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1172.7702268 S2=0.760236 S2-1=0. 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