Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 98 99 497 (5D, 7F) def2SVP 141 141 C1[X(C22H21BNO4)] C1[X(C22H21BNO4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 353.0506999999998 0 2 AuxInfo=1/0/N:18,36,39,32,34,17,19,33,35,48,46,21,20,30,31,28,29,44,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4HC3HC3H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s44;s29s34;s46;s28s32;s48;/rC:5.1807,.4043,.737;5.7928,.6311,1.6112;3.9498,-.3573,1.0018;5.6921,.916,-.5395;3.463,-.3988,2.1092;6.8411,1.2724,-.6737;4.7834,.9705,-1.5132;3.4633,-.9894,-.0585;2.2453,-1.7026,.1255;2.0478,-2.215,-.8218;2.3368,-2.4278,.9461;1.4242,-1.0115,.3582;5.2388,1.4424,-2.7686;6.036,.7963,-3.1641;4.3699,1.4212,-3.4352;5.6309,2.4668,-2.685;-3.7908,3.8198,-.1947;-4.8354,3.4051,.625;-4.8675,2.0794,1.0563;-3.8591,1.2192,.6551;-2.8153,2.8988,-.5556;-3.7223,4.8458,-.557;-5.617,4.1055,.9261;-5.6655,1.7087,1.6999;-3.8254,.1709,.9579;-1.9696,3.156,-1.1943;-2.855,1.6289,-.1366;-2.3914,-.7412,-1.2235;-1.0642,-.0923,.7713;-2.1241,-1.8672,-.4133;-1.3299,-1.48,.7771;-3.6276,-2.1828,-2.7315;-2.5928,-3.1348,-.7596;.1443,-.3629,2.8569;-.8639,-2.2992,1.8063;-3.3479,-3.2867,-1.9243;-4.2187,-2.3127,-3.6417;-2.3777,-4.0031,-.1309;-.1248,-1.732,2.8466;.7465,.0646,3.6608;-1.0668,-3.3737,1.8025;-3.7211,-4.2747,-2.205;.2564,-2.365,3.6513;-1.7048,.5667,-.561;-.9313,1.1914,-1.2771;-.3282,.4521,1.8232;-.0961,1.5219,1.837;-3.148,-.9162,-2.3812;-3.3679,-.0614,-3.0292; /usr/local/CompChem/Gaussian/g16/g16 Output=24_2COOMe_p.log chk=24_2COOMe_p.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 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 1 12 1 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R52 R53 R54 1 1 1 3 3 4 4 7 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 19 19 20 20 21 21 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 39 44 46 48 2 3 4 5 8 6 7 13 9 10 11 12 29 31 46 14 15 16 18 21 22 19 23 20 24 25 27 26 27 44 30 44 48 31 44 46 31 33 35 36 37 48 36 38 39 40 46 39 41 42 43 45 47 49 1.0909 1.4715 1.4672 1.2103 1.3268 1.2105 1.333 1.4163 1.4234 1.0949 1.099 1.0981 2.6848 2.8249 2.7128 1.0998 1.0954 1.1001 1.3911 1.3893 1.0902 1.3945 1.0918 1.3849 1.0901 1.0917 1.3427 1.0905 1.3378 1.6221 1.4127 1.6189 1.394 1.4129 1.6185 1.3945 1.4825 1.3952 1.3955 1.3959 1.093 1.399 1.3963 1.0934 1.3953 1.0916 1.3986 1.3966 1.0935 1.0928 1.0925 1.2253 1.0948 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 5 1 1 6 4 3 8 8 8 10 10 11 9 9 9 31 7 7 7 14 14 15 18 18 21 17 17 19 18 18 20 19 19 25 17 17 26 20 20 21 30 30 44 12 31 31 44 28 28 31 12 12 29 29 30 36 36 37 30 30 36 39 39 40 31 31 39 32 32 33 34 34 35 27 27 27 28 28 29 12 12 29 29 34 28 28 32 1 1 1 3 3 3 4 4 4 7 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 27 27 28 28 28 29 29 29 29 30 30 30 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 39 39 39 44 44 44 44 44 44 46 46 46 46 46 48 48 48 3 4 4 5 8 8 6 7 7 13 9 10 11 12 11 12 12 29 31 46 46 14 15 16 15 16 16 21 22 22 19 23 23 20 24 24 25 27 27 26 27 27 21 44 44 44 48 48 44 44 46 46 31 33 33 30 35 30 35 35 37 48 48 36 38 38 40 46 46 39 41 41 33 42 42 35 43 43 28 29 45 29 45 45 34 47 34 47 47 32 49 49 115.6418 115.4082 128.9454 121.2497 114.1706 124.5692 122.0058 114.3445 123.6415 116.2276 116.6868 106.0814 110.8524 110.6028 110.6266 110.0539 108.6186 160.2374 130.9984 159.547 51.6558 110.8579 106.1393 110.9529 110.1688 108.418 110.3057 118.8666 121.5678 119.5656 118.8757 120.5901 120.5342 118.9559 121.5154 119.5287 122.5828 121.7271 115.6902 122.7031 121.807 115.4899 119.7678 118.9958 121.2358 109.2076 118.6145 132.1779 112.3082 109.2006 118.6612 132.1293 110.7146 121.2147 128.0691 116.523 83.1759 110.7292 121.1177 128.153 119.7308 120.1644 120.1041 119.181 120.8418 119.977 119.7387 120.0816 120.1608 119.189 120.8204 119.9898 120.3115 119.8687 119.8198 120.4006 119.7227 119.8721 109.5937 109.3847 105.4671 100.1216 116.1354 116.0257 82.3272 113.3955 120.5485 120.194 119.2452 120.5116 120.1643 119.3232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2 2 4 4 2 2 3 3 1 5 1 6 4 4 4 3 3 3 8 8 8 10 10 10 11 11 11 9 9 9 46 46 9 9 31 31 21 21 22 22 18 18 22 22 17 17 23 23 18 18 24 24 19 19 25 25 17 17 26 26 20 20 20 21 21 21 44 44 48 48 30 30 30 48 48 48 30 30 44 44 44 44 46 46 12 12 12 31 31 31 46 46 46 31 31 44 44 28 28 28 33 33 33 28 28 31 31 12 12 29 29 30 30 37 37 48 48 36 36 37 37 30 30 38 38 40 40 46 46 39 39 39 40 40 40 31 31 41 41 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 34 34 35 35 35 35 3 3 3 3 4 4 4 4 8 8 7 7 13 13 13 9 9 9 12 12 12 12 12 12 12 12 12 29 31 31 31 31 46 46 46 46 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 44 44 44 44 44 44 30 30 30 30 44 44 44 44 44 44 48 48 48 48 31 31 31 31 44 44 44 44 44 44 44 44 44 46 46 46 46 31 31 31 31 31 31 33 33 33 33 35 35 35 35 35 35 36 36 36 36 48 48 48 48 36 36 36 36 39 39 39 39 46 46 46 46 46 46 39 39 39 39 5 8 5 8 6 7 6 7 9 9 13 13 14 15 16 10 11 12 29 31 46 29 31 46 29 31 46 44 30 35 30 35 34 47 34 47 19 23 19 23 26 27 26 27 20 24 20 24 25 27 25 27 21 44 21 44 20 44 20 44 28 29 45 28 29 45 31 33 31 33 27 29 45 27 29 45 32 49 32 49 30 35 30 35 27 28 45 27 28 45 27 28 45 34 47 34 47 12 29 35 12 29 35 36 38 36 38 39 41 39 41 39 41 33 42 33 42 28 49 28 49 32 42 32 42 35 43 35 43 12 29 47 12 29 47 34 43 34 43 19.866 -159.0055 -159.309 21.8195 17.06 -161.9374 -163.7633 17.2393 -177.731 3.4406 -179.2055 1.8157 60.4978 -179.8744 -60.0294 -175.6525 -55.5115 65.0315 168.6495 177.2926 -93.9466 51.7608 60.4039 149.1648 -69.4844 -60.8413 27.9195 -93.7612 -70.3691 59.0975 136.0824 -94.451 -12.8599 105.7493 92.9708 -148.42 0.0017 179.9801 -179.9738 0.0046 -179.9653 0.003 0.0106 179.979 0.006 179.9677 -179.9724 -0.0107 179.9583 -0.0191 -0.0041 -179.9816 0.0239 179.7325 -179.955 -0.2464 -0.0157 -179.7177 179.9548 0.2528 53.9519 -54.8923 179.6585 -126.3439 124.8119 -0.6373 0.9382 -179.4827 -179.0563 0.5229 -116.4066 -1.4821 124.2547 63.5868 178.5113 -55.7519 -0.1737 -179.823 179.8334 0.1841 -1.1524 178.7196 179.8002 -0.3278 -155.7467 89.1702 -36.6411 116.6469 1.5638 -124.2475 -64.4801 -179.5632 54.6255 0.446 179.1637 -178.341 0.3767 -76.8249 0.1386 -179.722 103.6323 -179.4042 0.7352 -0.4804 179.6615 179.0195 -0.8386 61.4004 -118.2923 0.102 -179.5907 179.9497 0.257 179.932 -0.0392 0.2548 -179.7163 -0.209 179.4433 -179.8849 -0.2326 0.0873 -179.9416 179.9466 -0.0822 -178.3122 0.9099 0.1101 179.3323 -66.5062 -0.3433 -179.0731 111.9094 178.0723 -0.6575 0.0089 -179.2121 179.7042 0.4832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 497 A 847 525 2381.7002363604 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 22 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00047 0.00187 0.00240 0.00438 0.00681 0.01124 0.01172 0.01182 0.01252 0.01366 0.01397 0.01538 0.01568 0.01619 0.01907 0.02045 0.02120 0.02125 0.02131 0.02138 0.02140 0.02141 0.02143 0.02147 0.02149 0.02167 0.02183 0.02203 0.02218 0.02229 0.02293 0.02352 0.02370 0.02373 0.02457 0.02578 0.02764 0.02951 0.03845 0.04556 0.05314 0.05448 0.05627 0.06479 0.06547 0.06867 0.08050 0.08653 0.10216 0.10646 0.11335 0.11445 0.14093 0.14975 0.15858 0.15911 0.15994 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16014 0.16025 0.16028 0.17738 0.19095 0.19780 0.21076 0.21992 0.22000 0.22000 0.22141 0.22216 0.22322 0.22667 0.22910 0.23394 0.23507 0.24613 0.24994 0.25008 0.25053 0.25083 0.25250 0.28243 0.32469 0.32848 0.33540 0.33675 0.33787 0.33929 0.33967 0.34200 0.34241 0.34270 0.34282 0.34417 0.34429 0.34483 0.34521 0.34600 0.34614 0.34617 0.34712 0.34757 0.34786 0.34795 0.35491 0.35755 0.37509 0.38895 0.40230 0.41320 0.42089 0.42976 0.43251 0.43323 0.44079 0.44470 0.44798 0.46042 0.46052 0.46312 0.46508 0.46570 0.47061 0.47905 0.54746 0.56555 0.59241 0.61202 0.99732 0.99866 -2.79616099e-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 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.06158 2.78076 2.77270 2.28724 2.50735 2.28745 2.51902 2.67647 2.68982 2.06915 2.07669 2.07528 5.08303 5.33939 5.13324 2.07831 2.07001 2.07880 2.62877 2.62542 2.06025 2.63516 2.06312 2.61710 2.06008 2.06302 2.53728 2.06072 2.52813 3.06551 2.66963 3.05930 2.63430 2.66986 3.05861 2.63540 2.80146 2.63650 2.63724 2.63781 2.06549 2.64367 2.63862 2.06616 2.63686 2.06284 2.64291 2.63901 2.06635 2.06506 2.06446 2.31549 2.06883 2.06926 2.01824 2.01418 2.25069 2.11611 1.99272 2.17418 2.12937 1.99576 2.15792 2.02854 2.03683 1.85155 1.93483 1.93022 1.93091 1.92054 1.89589 2.79554 2.28696 2.79408 0.90088 1.93482 1.85247 1.93656 1.92281 1.89224 1.92517 2.07462 2.12174 2.08682 2.07477 2.10470 2.10372 2.07617 2.12086 2.08615 2.13945 2.12455 2.01918 2.14156 2.12594 2.01568 2.09032 2.07689 2.11596 1.90602 2.07024 2.30692 1.96439 1.90595 2.07098 2.30611 1.93234 2.11558 2.23524 2.03568 1.44772 1.93258 2.11392 2.23669 2.08970 2.09727 2.09621 2.08010 2.10912 2.09395 2.08946 2.09589 2.09750 2.08029 2.10869 2.09419 2.09984 2.09210 2.09125 2.10131 2.08939 2.09239 1.91271 1.90873 1.84068 1.74744 2.02712 2.02533 1.43283 1.98249 2.10395 2.09765 2.08138 2.10330 2.09726 2.08260 0.34528 -2.77677 -2.78218 0.37895 0.29666 -2.82777 -2.85904 0.29973 -3.10141 0.06047 -3.12752 0.03156 1.05522 -3.14007 -1.04839 -3.05801 -0.96092 1.14308 2.94417 3.11079 -1.61589 0.90424 1.07086 2.62736 -1.21195 -1.04533 0.51117 -1.61061 -1.21612 1.04182 2.37487 -1.65038 -0.22202 1.84684 1.62454 -2.58978 0.00001 3.14122 -3.14113 0.00007 -3.14098 0.00002 0.00018 3.14118 0.00014 3.14103 -3.14106 -0.00017 3.14081 -0.00035 -0.00010 -3.14126 0.00039 3.13655 -3.14079 -0.00464 -0.00023 -3.13625 3.14082 0.00479 0.94105 -0.95841 3.13518 -2.20607 2.17766 -0.01194 0.01630 -3.13269 -3.12504 0.00915 -2.03084 -0.02549 2.16950 1.11046 3.11581 -0.97239 -0.00305 -3.13853 3.13886 0.00338 -0.01954 3.12018 3.13773 -0.00574 -2.72092 1.55390 -0.64231 2.03510 0.02673 -2.16948 -1.12504 -3.13341 0.95357 0.00791 3.12773 -3.11372 0.00609 -1.34550 0.00209 -3.13746 1.80413 -3.13146 0.01218 -0.00840 3.13565 3.12439 -0.01474 1.07258 -2.06342 0.00158 -3.13443 3.14094 0.00494 3.14041 -0.00066 0.00444 -3.13663 -0.00364 3.13189 -3.13958 -0.00405 0.00153 -3.14058 3.14069 -0.00142 -3.11185 0.01559 0.00171 3.12915 -1.15971 -0.00600 -3.12602 1.95372 3.10742 -0.01259 0.00047 -3.12694 3.13652 0.00911 0.00000 -0.00000 -0.00000 0.00001 0.00001 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 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2.25069 2.11612 1.99274 2.17415 2.12937 1.99575 2.15793 2.02854 2.03674 1.85156 1.93479 1.93021 1.93092 1.92061 1.89585 2.79534 2.28695 2.79522 0.90093 1.93482 1.85247 1.93655 1.92282 1.89225 1.92516 2.07462 2.12174 2.08682 2.07477 2.10470 2.10372 2.07617 2.12086 2.08615 2.13946 2.12455 2.01918 2.14157 2.12594 2.01568 2.09032 2.07689 2.11596 1.90602 2.07024 2.30693 1.96465 1.90595 2.07098 2.30612 1.93234 2.11558 2.23524 2.03593 1.44747 1.93258 2.11391 2.23669 2.08970 2.09727 2.09621 2.08010 2.10913 2.09395 2.08947 2.09588 2.09749 2.08030 2.10870 2.09417 2.09984 2.09210 2.09125 2.10131 2.08941 2.09238 1.91273 1.90873 1.84069 1.74744 2.02712 2.02532 1.43254 1.98246 2.10396 2.09766 2.08136 2.10330 2.09726 2.08260 0.34523 -2.77679 -2.78227 0.37890 0.29659 -2.82776 -2.85907 0.29976 -3.10172 0.06020 -3.12751 0.03165 1.05498 -3.14031 -1.04864 -3.05840 -0.96132 1.14259 2.94134 3.11006 -1.61554 0.90135 1.07007 2.62766 -1.21487 -1.04615 0.51144 -1.60730 -1.21467 1.04319 2.37478 -1.65054 -0.22198 1.84674 1.62466 -2.58980 0.00002 3.14122 -3.14113 0.00008 -3.14098 0.00002 0.00017 3.14117 0.00014 3.14103 -3.14106 -0.00017 3.14080 -0.00036 -0.00010 -3.14126 0.00040 3.13651 -3.14079 -0.00468 -0.00023 -3.13621 3.14081 0.00483 0.94092 -0.95854 3.13506 -2.20624 2.17749 -0.01210 0.01630 -3.13270 -3.12503 0.00915 -2.03084 -0.02549 2.16948 1.11045 3.11580 -0.97241 -0.00305 -3.13853 3.13887 0.00339 -0.01953 3.12013 3.13780 -0.00572 -2.72083 1.55397 -0.64223 2.03511 0.02672 -2.16947 -1.12511 -3.13350 0.95349 0.00790 3.12763 -3.11365 0.00608 -1.34559 0.00209 -3.13740 1.80405 -3.13146 0.01224 -0.00841 3.13564 3.12439 -0.01475 1.07241 -2.06357 0.00158 -3.13439 3.14088 0.00490 3.14041 -0.00066 0.00444 -3.13663 -0.00364 3.13189 -3.13959 -0.00406 0.00153 -3.14058 3.14069 -0.00143 -3.11179 0.01562 0.00175 3.12916 -1.15983 -0.00602 -3.12595 1.95358 3.10739 -0.01254 0.00044 -3.12695 3.13646 0.00908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001688 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.396604e-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 R52 R53 R54 1 1 1 3 3 4 4 7 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 19 19 20 20 21 21 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 39 44 46 48 2 3 4 5 8 6 7 13 9 10 11 12 29 31 46 14 15 16 18 21 22 19 23 20 24 25 27 26 27 44 30 44 48 31 44 46 31 33 35 36 37 48 36 38 39 40 46 39 41 42 43 45 47 49 1.0909 1.4715 1.4672 1.2104 1.3268 1.2105 1.333 1.4163 1.4234 1.0949 1.0989 1.0982 2.6898 2.8255 2.7164 1.0998 1.0954 1.1001 1.3911 1.3893 1.0902 1.3945 1.0918 1.3849 1.0901 1.0917 1.3427 1.0905 1.3378 1.6222 1.4127 1.6189 1.394 1.4128 1.6185 1.3946 1.4825 1.3952 1.3956 1.3959 1.093 1.399 1.3963 1.0934 1.3954 1.0916 1.3986 1.3965 1.0935 1.0928 1.0925 1.2253 1.0948 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 5 1 1 6 4 3 8 8 8 10 10 11 9 9 9 31 7 7 7 14 14 15 18 18 21 17 17 19 18 18 20 19 19 25 17 17 26 20 20 21 30 30 44 12 31 31 44 28 28 31 12 12 29 29 30 36 36 37 30 30 36 39 39 40 31 31 39 32 32 33 34 34 35 27 27 27 28 28 29 12 12 29 29 34 28 28 32 1 1 1 3 3 3 4 4 4 7 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 27 27 28 28 28 29 29 29 29 30 30 30 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 39 39 39 44 44 44 44 44 44 46 46 46 46 46 48 48 48 3 4 4 5 8 8 6 7 7 13 9 10 11 12 11 12 12 29 31 46 46 14 15 16 15 16 16 21 22 22 19 23 23 20 24 24 25 27 27 26 27 27 21 44 44 44 48 48 44 44 46 46 31 33 33 30 35 30 35 35 37 48 48 36 38 38 40 46 46 39 41 41 33 42 42 35 43 43 28 29 45 29 45 45 34 47 34 47 47 32 49 49 115.6365 115.4043 128.9548 121.2444 114.1742 124.5711 122.0038 114.3484 123.64 116.2266 116.7015 106.0859 110.8576 110.5934 110.6329 110.0386 108.6268 160.1728 131.0329 160.0887 51.6166 110.8571 106.1385 110.9565 110.169 108.4175 110.3039 118.867 121.567 119.5659 118.8754 120.5903 120.5342 118.9557 121.5164 119.5278 122.5817 121.7278 115.6905 122.7026 121.8072 115.4902 119.7668 118.9971 121.2353 109.2071 118.6159 132.177 112.5513 109.203 118.6587 132.1304 110.7147 121.2136 128.0701 116.636 82.9485 110.7288 121.1184 128.1527 119.7308 120.1646 120.1038 119.1812 120.8439 119.9747 119.7171 120.0854 120.1779 119.1921 120.8191 119.988 120.3118 119.8685 119.8197 120.3964 119.7134 119.8852 109.5905 109.3624 105.4633 100.121 116.1453 116.0431 82.095 113.5881 120.5477 120.1865 119.2542 120.5105 120.1641 119.3245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2 2 4 4 2 2 3 3 1 5 1 6 4 4 4 3 3 3 8 8 8 10 10 10 11 11 11 9 9 9 46 46 9 9 31 31 21 21 22 22 18 18 22 22 17 17 23 23 18 18 24 24 19 19 25 25 17 17 26 26 20 20 20 21 21 21 44 44 48 48 30 30 30 48 48 48 30 30 44 44 44 44 46 46 12 12 12 31 31 31 46 46 46 31 31 44 44 28 28 28 33 33 33 28 28 31 31 12 12 29 29 30 30 37 37 48 48 36 36 37 37 30 30 38 38 40 40 46 46 39 39 39 40 40 40 31 31 41 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 34 34 35 35 35 3 3 3 3 4 4 4 4 8 8 7 7 13 13 13 9 9 9 12 12 12 12 12 12 12 12 12 29 31 31 31 31 46 46 46 46 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 44 44 44 44 44 44 30 30 30 30 44 44 44 44 44 44 48 48 48 48 31 31 31 31 44 44 44 44 44 44 44 44 44 46 46 46 46 31 31 31 31 31 31 33 33 33 33 35 35 35 35 35 35 36 36 36 36 48 48 48 48 36 36 36 36 39 39 39 39 46 46 46 46 46 46 39 39 39 5 8 5 8 6 7 6 7 9 9 13 13 14 15 16 10 11 12 29 31 46 29 31 46 29 31 46 44 30 35 30 35 34 47 34 47 19 23 19 23 26 27 26 27 20 24 20 24 25 27 25 27 21 44 21 44 20 44 20 44 28 29 45 28 29 45 31 33 31 33 27 29 45 27 29 45 32 49 32 49 30 35 30 35 27 28 45 27 28 45 27 28 45 34 47 34 47 12 29 35 12 29 35 36 38 36 38 39 41 39 41 39 41 33 42 33 42 28 49 28 49 32 42 32 42 35 43 35 43 12 29 47 12 29 47 34 43 34 19.7833 -159.0973 -159.4073 21.7122 16.9971 -162.019 -163.8107 17.1731 -177.6978 3.4645 -179.1936 1.8085 60.4599 -179.9129 -60.0685 -175.211 -55.0568 65.4937 168.6886 178.2351 -92.584 51.8094 61.3558 150.5367 -69.4394 -59.893 29.288 -92.2811 -69.6784 59.692 136.07 -94.5597 -12.721 105.8161 93.0795 -148.3834 0.0008 179.9785 -179.9736 0.0042 -179.9648 0.0014 0.0101 179.9763 0.0083 179.968 -179.9695 -0.0098 179.955 -0.0202 -0.0055 -179.9807 0.0226 179.7109 -179.9543 -0.2659 -0.013 -179.6942 179.9555 0.2743 53.918 -54.9128 179.6323 -126.3984 124.7708 -0.6841 0.9341 -179.49 -179.0517 0.5242 -116.3587 -1.4607 124.3032 63.6245 178.5225 -55.7136 -0.1748 -179.8245 179.8433 0.1936 -1.1195 178.7731 179.7785 -0.3288 -155.8971 89.0317 -36.8015 116.6026 1.5315 -124.3018 -64.46 -179.5311 54.6356 0.4532 179.2055 -178.4033 0.3491 -77.0916 0.1199 -179.7632 103.3691 -179.4193 0.6976 -0.4815 179.6592 179.0146 -0.8447 61.4545 -118.2254 0.0905 -179.5894 179.9628 0.2829 179.9322 -0.0378 0.2545 -179.7155 -0.2084 179.4443 -179.8849 -0.2322 0.0878 -179.9421 179.9484 -0.0816 -178.2958 0.8931 0.098 179.2869 -66.4466 -0.344 -179.1079 111.9398 178.0423 -0.7215 0.027 -179.1605 179.7096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0363178778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.0506999999998 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0.000000 1.090934 0.000000 1.471511 2.178272 0.000000 1.467243 2.171754 2.651874 0.000000 2.340547 2.595444 1.210342 3.703063 0.000000 2.345344 2.594414 3.717913 1.210461 4.684933 0.000000 2.354177 3.300883 2.963673 1.332995 4.091479 2.242738 0.000000 2.350471 3.292444 1.326834 2.971381 2.246735 4.111345 2.774845 0.000000 3.664652 4.498662 2.341585 4.379434 2.667943 5.532652 4.033932 1.423416 0.000000 4.371029 5.295707 3.223992 4.812858 3.727227 5.929512 4.255434 2.021988 1.094934 0.000000 4.019013 4.662951 2.625228 4.964469 2.595779 6.050109 4.856187 2.085057 1.098957 1.803985 0.000000 4.032304 4.832445 2.687154 4.768211 2.756512 5.968538 4.326047 2.081377 1.098150 1.797061 1.784443 0.000000 3.656567 4.488575 4.372226 2.334862 5.507805 2.642854 1.416328 4.050958 5.218006 5.229619 6.099111 5.509019 0.000000 4.013003 4.784317 4.799811 2.649779 5.988010 2.660182 2.079599 4.410465 5.606751 5.519108 6.401052 6.078135 1.099789 0.000000 4.370328 5.302389 4.798675 3.223220 5.905570 3.708777 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2.808119 4.762866 2.407450 3.825450 1.395870 1.396298 6.603269 4.589430 0.000000 10.752210 11.712005 9.617508 10.923838 9.795748 12.050937 9.874410 8.597236 7.507048 6.874705 7.982969 7.043312 10.285951 10.793426 9.448591 11.069836 7.049068 7.161859 6.464240 5.573465 6.218054 7.812271 8.001966 6.840836 5.241127 6.400710 5.448217 3.414146 5.861312 3.874080 5.344574 1.093010 3.409636 8.066519 6.398114 2.157868 0.000000 8.785429 9.537547 7.377465 9.467382 7.192811 10.643058 8.848318 6.572830 5.165702 4.835575 5.060322 4.859745 9.759674 10.183201 9.308598 10.638002 7.949196 7.840785 6.677376 5.483705 6.928464 8.960248 8.794287 6.838263 4.548448 7.249274 5.651576 3.440036 4.222912 2.169365 2.878984 3.411568 1.093367 5.342112 2.991293 2.161157 4.309525 0.000000 6.061236 6.451311 4.649259 7.200229 3.860667 8.329619 7.070709 4.660956 3.608567 4.304012 3.191158 3.012388 8.362403 8.950684 8.319987 8.985630 7.313245 7.313093 6.340146 5.238465 6.343683 8.231694 8.239159 6.619686 4.568619 6.604152 5.257299 4.762958 2.806876 3.826597 2.408103 6.602212 4.589573 1.395366 1.396504 5.963829 7.693903 4.370272 0.000000 5.285627 5.441612 4.161600 6.498027 3.150469 7.528564 6.574571 4.709228 4.230888 5.201758 4.036161 3.536041 7.908981 8.620359 8.027309 8.295925 7.037556 7.176619 6.506897 5.618700 6.203405 7.783698 8.016358 6.902179 5.312003 6.363495 5.461821 5.861118 3.413697 5.345067 3.874569 8.065064 6.397335 1.091609 3.408609 7.693315 9.145009 6.378222 2.156109 0.000000 7.350829 7.909146 5.880067 8.323788 5.385690 9.482092 7.998971 5.436350 4.067155 4.251118 3.617496 3.718094 9.157923 9.623027 8.951750 9.950592 7.945444 7.842665 6.686344 5.494370 6.924458 8.952757 8.795821 6.852071 4.568361 7.240641 5.654388 4.223947 3.439570 2.880533 2.169543 5.341723 2.991765 3.412157 1.093466 4.370404 6.379664 2.419315 2.161566 4.308198 0.000000 10.489124 11.367092 9.192037 10.906908 9.219946 12.058855 10.059243 8.194954 6.899423 6.287860 7.047370 6.610689 10.702632 11.095144 10.041378 11.600013 8.340915 8.259983 7.232854 6.194407 7.416423 9.268780 9.144548 7.403540 5.455375 7.701569 6.314792 3.900878 5.780025 3.399495 4.735077 2.159153 2.159015 7.474296 5.306276 1.092782 2.482140 2.485975 6.702034 8.555345 4.890547 0.000000 6.306089 6.558234 4.924734 7.561785 4.007286 8.629571 7.596452 5.071139 4.099450 4.835305 3.416379 3.738363 8.939283 9.451445 8.997260 9.566835 8.330017 8.266725 7.260084 6.224396 7.404147 9.246326 9.150798 7.445448 5.507740 7.674839 6.322054 5.780385 3.899239 4.736768 3.400221 7.474072 5.307438 2.156776 2.159637 6.702994 8.556865 4.891743 1.092463 2.478033 2.487389 7.332538 0.000000 7.039988 7.841107 5.966989 7.433815 5.929758 8.604957 6.594773 5.436562 4.613532 4.678402 5.253182 3.632373 7.359433 8.187973 6.790940 7.894680 3.881843 4.389205 3.861059 2.558517 2.583034 4.730905 5.480935 4.701506 2.638444 2.678775 1.622197 1.618910 1.618547 2.474150 2.473877 3.995997 3.811708 3.995692 3.811177 4.405320 4.909303 4.639050 4.403794 4.907783 4.639007 5.496079 5.494169 0.000000 6.530685 7.392841 5.647336 6.712442 5.820673 7.839331 5.758836 5.078314 4.529650 4.544408 5.366109 3.628678 6.380166 7.251026 5.746862 6.866223 4.031970 4.874552 4.661309 3.508026 2.642923 4.654319 5.941541 5.616365 3.796482 2.223640 2.278775 2.422899 2.421264 3.395118 3.393878 4.557643 4.663545 4.546194 4.658694 5.129874 5.355184 5.513111 5.119583 5.336180 5.509211 6.206955 6.193302 1.225306 0.000000 5.613996 6.131354 4.436623 6.472240 3.915615 7.624118 6.106417 4.470856 3.767545 4.448699 4.035523 2.716393 7.258364 8.072154 7.087552 7.709732 5.233368 5.518735 4.881891 3.796938 4.221566 6.039041 6.488710 5.483849 3.613818 4.370587 3.406887 3.868274 1.394593 3.688709 2.414720 6.210877 4.966473 1.398567 2.803063 6.094376 7.255762 5.279050 2.420658 2.163906 3.896514 7.076796 3.408774 2.755532 3.244125 0.000000 5.514120 5.979461 4.556625 6.277645 4.093700 7.373168 5.921494 4.753865 4.345365 5.063716 4.744190 3.310190 7.014365 7.917718 6.867595 7.320464 4.800294 5.240376 4.866054 3.955484 3.873510 5.468707 6.161530 5.573592 4.063073 3.918985 3.393270 4.444794 2.163055 4.545573 3.414225 6.860545 5.887339 2.156619 3.897656 6.916904 7.855912 6.293178 3.407233 2.482362 4.991056 7.942165 4.304000 3.041454 3.241176 1.094780 0.000000 9.025172 9.946520 7.907126 9.257579 8.028564 10.413329 8.247942 7.026316 6.001984 5.579170 6.578776 5.337911 8.777098 9.425559 8.003377 9.475777 5.256798 5.528791 4.873418 3.779403 4.243122 6.072344 6.501033 5.466687 3.575679 4.403190 3.406267 1.394012 3.867644 2.413584 3.687564 1.398970 2.803561 6.211476 4.966403 2.422408 2.164641 3.896920 6.093926 7.255013 5.279632 3.411600 7.076854 2.755839 3.251879 5.244115 5.748961 0.000000 9.397325 10.337577 8.392460 9.499090 8.584749 10.617211 8.410909 7.528979 6.649080 6.230694 7.335922 5.953564 8.803147 9.498374 7.953209 9.424942 4.826262 5.247848 4.851087 3.931716 3.898255 5.508123 6.171469 5.548483 4.019795 3.960230 3.389809 2.162479 4.444263 3.413376 4.544668 2.157924 3.898445 6.860936 5.887321 3.409415 2.483491 4.991775 6.916295 7.855055 6.293868 4.307697 7.941892 3.041744 3.251882 5.748893 6.073741 1.095003 0.000000 C22H21BNO4(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 0 353.0506999999998 AuxInfo=1/0/N:18,36,39,32,34,17,19,33,35,48,46,21,20,30,31,28,29,44,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4HC3HC3H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s44;s29s34;s46;s28s32;s48;/rC:-5.1954,.3742,-.7353;-5.8114,.5777,-1.6124;-3.9609,-.3862,-.9869;-5.706,.9116,.5309;-3.4784,-.4511,-2.095;-6.8564,1.2652,.6603;-4.7952,.9918,1.5009;-3.4664,-.9898,.0862;-2.2445,-1.6995,-.0852;-2.0444,-2.1944,.8708;-2.3317,-2.4391,-.8934;-1.4271,-1.0079,-.3293;-5.2499,1.489,2.7468;-6.0435,.8482,3.158;-4.3794,1.4859,3.4118;-5.6466,2.5096,2.6419;3.8106,3.8164,.1937;4.8446,3.4023,-.6397;4.8681,2.0783,-1.0767;3.862,1.2191,-.6673;2.8368,2.8965,.5621;3.749,4.8411,.5608;5.6245,4.1018,-.947;5.6577,1.7081,-1.7309;3.8221,.1721,-.974;1.9992,3.1534,1.2114;2.8682,1.6282,.1375;2.4101,-.7456,1.2186;1.0621,-.0832,-.7577;2.1308,-1.8667,.4056;1.3244,-1.4714,-.7738;3.6594,-2.1981,2.7052;2.6,-3.1373,.7403;-.1694,-.3398,-2.8316;.8454,-2.284,-1.8023;3.3678,-3.2971,1.8956;4.2603,-2.3342,3.6081;2.3756,-4.0018,.1096;.0963,-1.7096,-2.8315;-.7796,.093,-3.6266;1.0457,-3.359,-1.8064;3.7414,-4.2875,2.1671;-.2958,-2.3373,-3.635;1.7198,.5675,.5704;.9566,1.1912,1.2983;.3162,.4686,-1.7988;.0871,1.5392,-1.8046;3.1792,-.9284,2.3667;3.4086,-.0775,3.0166; 0.2343112 0.0873919 0.0814631 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= 515 515 515 515 515 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= 514 514 514 514 514 MxSgAt= 49 MxSgA2= 49. 1 0.7609 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 H C C O O O O C H H H C H H H C C C C C H H H H H N C C C C C C C C C H H C H H H H B H C H C H 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 1 13 1 13 1 0.16423 -0.01244 -0.05329 -0.05416 0.04927 0.05111 -0.00132 -0.00036 -0.00043 0.00000 0.00074 0.00092 -0.00077 0.00078 0.00003 0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 184.62123 -55.62214 -59.90486 -60.89058 -29.86617 -30.98366 0.80284 0.21618 -0.47993 0.02006 3.31647 4.10725 -0.86794 3.49028 0.14625 3.92576 0.00002 -0.00005 0.00006 0.00025 -0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00084 0.00120 0.01732 -0.00302 0.01781 0.00132 0.00129 -0.05173 -0.00247 -0.00108 -0.00040 -0.00039 0.00499 -0.00711 -0.00222 0.00021 -0.00242 0.00115 -0.00090 -0.02460 -0.00383 -0.00109 0.00020 65.87745 -19.84736 -21.37554 -21.72727 -10.65699 -11.05574 0.28647 0.07714 -0.17125 0.00716 1.18340 1.46557 -0.30970 1.24542 0.05219 1.40081 0.00001 -0.00002 0.00002 0.00009 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00030 0.00043 0.00618 -0.00108 0.00635 0.00047 0.00046 -0.01846 -0.00088 -0.00039 -0.00014 -0.00014 0.00178 -0.00254 -0.00079 0.00008 -0.00086 0.00041 -0.00032 -0.00878 -0.00137 -0.00039 0.00007 61.58301 -18.55355 -19.98211 -20.31091 -9.96228 -10.33504 0.26780 0.07211 -0.16009 0.00669 1.10626 1.37003 -0.28951 1.16423 0.04878 1.30949 0.00001 -0.00002 0.00002 0.00008 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00028 0.00040 0.00578 -0.00101 0.00594 0.00044 0.00043 -0.01726 -0.00082 -0.00036 -0.00013 -0.00013 0.00166 -0.00237 -0.00074 0.00007 -0.00081 0.00038 -0.00030 -0.00821 -0.00128 -0.00036 0.00007 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 -0.067252 -0.005342 0.003743 0.018547 -0.234438 -0.242986 -0.020937 0.028618 0.003084 0.000719 0.000191 0.002938 -0.002743 -0.001720 -0.001154 -0.001790 0.000258 0.000226 0.000270 0.000395 0.000393 0.000195 0.000167 0.000221 0.000415 0.000415 0.000504 0.000513 0.001246 0.000534 0.000944 0.000218 0.000321 0.001794 0.000803 0.000211 0.000152 0.000265 0.001061 0.001470 0.000460 0.000146 0.000588 0.000785 0.000828 0.001737 0.001631 0.000306 0.000260 0.505422 -0.016903 -0.025198 -0.042850 0.477385 0.541203 0.028323 0.016282 -0.000945 -0.000100 0.001285 -0.001457 -0.001310 -0.002372 -0.001544 -0.000553 -0.000100 -0.000096 -0.000128 -0.000195 -0.000175 -0.000058 -0.000067 -0.000108 -0.000208 -0.000184 -0.000250 -0.000288 -0.000620 -0.000248 -0.000434 -0.000128 -0.000122 -0.001041 -0.000297 -0.000093 -0.000098 -0.000056 -0.000494 -0.001239 -0.000075 -0.000053 -0.000275 -0.000426 -0.000498 -0.000880 -0.000743 -0.000189 -0.000178 -0.438169 0.022245 0.021455 0.024303 -0.242946 -0.298217 -0.007385 -0.044901 -0.002139 -0.000619 -0.001476 -0.001481 0.004054 0.004093 0.002698 0.002343 -0.000158 -0.000130 -0.000142 -0.000200 -0.000218 -0.000137 -0.000100 -0.000113 -0.000207 -0.000231 -0.000254 -0.000225 -0.000626 -0.000286 -0.000509 -0.000089 -0.000199 -0.000753 -0.000506 -0.000118 -0.000054 -0.000210 -0.000567 -0.000231 -0.000385 -0.000093 -0.000312 -0.000358 -0.000331 -0.000857 -0.000888 -0.000116 -0.000082 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 0.635339 0.008878 -0.048285 -0.028617 0.197085 0.176844 0.043564 0.049218 -0.000752 -0.001925 -0.003436 -0.001679 0.000796 -0.000022 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open 1 1 1 -1230.19048083475 -1230.19048177448 -0.000000939725 -1230.19048184247 -0.000000067997 -1230.19048184623 -0.000000003761 -1230.19048184756 -0.000000001329 -1230.19048184792 -0.000000000354 -1230.19048184798 -0.000000000062 -1230.19048184801 -0.000000000032 -1230.19048185 8 0.7609 1.217726216078e+03 -7.623174495805e+03 2.794123477765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572299760 LenY= 1572023610 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. 0.7609 (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 H C C O O O O C H H H C H H H C C C C C H H H H H N C C C C C C C C C H H C H H H H B H C H C H 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 1 13 1 13 1 0.16420 -0.01244 -0.05330 -0.05417 0.04926 0.05112 -0.00137 -0.00041 -0.00043 0.00000 0.00073 0.00093 -0.00078 0.00078 0.00003 0.00088 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 0.00002 0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 184.59297 -55.60032 -59.91564 -60.89681 -29.85992 -30.98841 0.82773 0.24724 -0.48394 0.01377 3.27754 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1230.1904818 0.760911 0. 0.750092 6.028E-9 4.946E-6 -4.2623431,10.990225,-6.7278819,-17.9587896,-8.63602,-2.5096525 C01 [X(C22H21B1N1O4)] -2.7609335 1.9472887 -0.2547122 -0.000003261 -0.000001788 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 141 C1[X(C22H21BNO4)] 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 0 353.0506999999998 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 1 12 1 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 1 0 1 0 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_2COOMe_p.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 R52 R53 R54 1 1 1 3 3 4 4 7 8 9 9 9 12 12 12 13 13 13 17 17 17 18 18 19 19 20 20 21 21 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 39 44 46 48 2 3 4 5 8 6 7 13 9 10 11 12 29 31 46 14 15 16 18 21 22 19 23 20 24 25 27 26 27 44 30 44 48 31 44 46 31 33 35 36 37 48 36 38 39 40 46 39 41 42 43 45 47 49 1.0909 1.4715 1.4672 1.2104 1.3268 1.2105 1.333 1.4163 1.4234 1.0949 1.0989 1.0982 2.6898 2.8255 2.7164 1.0998 1.0954 1.1001 1.3911 1.3893 1.0902 1.3945 1.0918 1.3849 1.0901 1.0917 1.3427 1.0905 1.3378 1.6222 1.4127 1.6189 1.394 1.4128 1.6185 1.3946 1.4825 1.3952 1.3956 1.3959 1.093 1.399 1.3963 1.0934 1.3954 1.0916 1.3986 1.3965 1.0935 1.0928 1.0925 1.2253 1.0948 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 5 1 1 6 4 3 8 8 8 10 10 11 9 9 9 31 7 7 7 14 14 15 18 18 21 17 17 19 18 18 20 19 19 25 17 17 26 20 20 21 30 30 44 12 31 31 44 28 28 31 12 12 29 29 30 36 36 37 30 30 36 39 39 40 31 31 39 32 32 33 34 34 35 27 27 27 28 28 29 12 12 29 29 34 28 28 32 1 1 1 3 3 3 4 4 4 7 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 27 27 28 28 28 29 29 29 29 30 30 30 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 39 39 39 44 44 44 44 44 44 46 46 46 46 46 48 48 48 3 4 4 5 8 8 6 7 7 13 9 10 11 12 11 12 12 29 31 46 46 14 15 16 15 16 16 21 22 22 19 23 23 20 24 24 25 27 27 26 27 27 21 44 44 44 48 48 44 44 46 46 31 33 33 30 35 30 35 35 37 48 48 36 38 38 40 46 46 39 41 41 33 42 42 35 43 43 28 29 45 29 45 45 34 47 34 47 47 32 49 49 115.6365 115.4043 128.9548 121.2444 114.1742 124.5711 122.0038 114.3484 123.64 116.2266 116.7015 106.0859 110.8576 110.5934 110.6329 110.0386 108.6268 160.1728 131.0329 160.0887 51.6166 110.8571 106.1385 110.9565 110.169 108.4175 110.3039 118.867 121.567 119.5659 118.8754 120.5903 120.5342 118.9557 121.5164 119.5278 122.5817 121.7278 115.6905 122.7026 121.8072 115.4902 119.7668 118.9971 121.2353 109.2071 118.6159 132.177 112.5513 109.203 118.6587 132.1304 110.7147 121.2136 128.0701 116.636 82.9485 110.7288 121.1184 128.1527 119.7308 120.1646 120.1038 119.1812 120.8439 119.9747 119.7171 120.0854 120.1779 119.1921 120.8191 119.988 120.3118 119.8685 119.8197 120.3964 119.7134 119.8852 109.5905 109.3624 105.4633 100.121 116.1453 116.0431 82.095 113.5881 120.5477 120.1865 119.2542 120.5105 120.1641 119.3245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2 2 4 4 2 2 3 3 1 5 1 6 4 4 4 3 3 3 8 8 8 10 10 10 11 11 11 9 9 9 46 46 9 9 31 31 21 21 22 22 18 18 22 22 17 17 23 23 18 18 24 24 19 19 25 25 17 17 26 26 20 20 20 21 21 21 44 44 48 48 30 30 30 48 48 48 30 30 44 44 44 44 46 46 12 12 12 31 31 31 46 46 46 31 31 44 44 28 28 28 33 33 33 28 28 31 31 12 12 29 29 30 30 37 37 48 48 36 36 37 37 30 30 38 38 40 40 46 46 39 39 39 40 40 40 31 31 41 41 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 34 34 35 35 35 35 3 3 3 3 4 4 4 4 8 8 7 7 13 13 13 9 9 9 12 12 12 12 12 12 12 12 12 29 31 31 31 31 46 46 46 46 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 44 44 44 44 44 44 30 30 30 30 44 44 44 44 44 44 48 48 48 48 31 31 31 31 44 44 44 44 44 44 44 44 44 46 46 46 46 31 31 31 31 31 31 33 33 33 33 35 35 35 35 35 35 36 36 36 36 48 48 48 48 36 36 36 36 39 39 39 39 46 46 46 46 46 46 39 39 39 39 5 8 5 8 6 7 6 7 9 9 13 13 14 15 16 10 11 12 29 31 46 29 31 46 29 31 46 44 30 35 30 35 34 47 34 47 19 23 19 23 26 27 26 27 20 24 20 24 25 27 25 27 21 44 21 44 20 44 20 44 28 29 45 28 29 45 31 33 31 33 27 29 45 27 29 45 32 49 32 49 30 35 30 35 27 28 45 27 28 45 27 28 45 34 47 34 47 12 29 35 12 29 35 36 38 36 38 39 41 39 41 39 41 33 42 33 42 28 49 28 49 32 42 32 42 35 43 35 43 12 29 47 12 29 47 34 43 34 43 19.7833 -159.0973 -159.4073 21.7122 16.9971 -162.019 -163.8107 17.1731 -177.6978 3.4645 -179.1936 1.8085 60.4599 -179.9129 -60.0685 -175.211 -55.0568 65.4937 168.6886 178.2351 -92.584 51.8094 61.3558 150.5367 -69.4394 -59.893 29.288 -92.2811 -69.6784 59.692 136.07 -94.5597 -12.721 105.8161 93.0795 -148.3834 0.0008 179.9785 -179.9736 0.0042 -179.9648 0.0014 0.0101 179.9763 0.0083 179.968 -179.9695 -0.0098 179.955 -0.0202 -0.0055 -179.9807 0.0226 179.7109 -179.9543 -0.2659 -0.013 -179.6942 179.9555 0.2743 53.918 -54.9128 179.6323 -126.3984 124.7708 -0.6841 0.9341 -179.49 -179.0517 0.5242 -116.3587 -1.4607 124.3032 63.6245 178.5225 -55.7136 -0.1748 -179.8245 179.8433 0.1936 -1.1195 178.7731 179.7785 -0.3288 -155.8971 89.0317 -36.8015 116.6026 1.5315 -124.3018 -64.46 -179.5311 54.6356 0.4532 179.2055 -178.4033 0.3491 -77.0916 0.1199 -179.7632 103.3691 -179.4193 0.6976 -0.4815 179.6592 179.0146 -0.8447 61.4545 -118.2254 0.0905 -179.5894 179.9628 0.2829 179.9322 -0.0378 0.2545 -179.7155 -0.2084 179.4443 -179.8849 -0.2322 0.0878 -179.9421 179.9484 -0.0816 -178.2958 0.8931 0.098 179.2869 -66.4466 -0.344 -179.1079 111.9398 178.0423 -0.7215 0.027 -179.1605 179.7096 0.5221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00003 0.00011 0.00068 0.00076 0.00171 0.00197 0.00213 0.00238 0.00315 0.00453 0.00479 0.00686 0.00982 0.01160 0.01277 0.01278 0.01450 0.01462 0.01605 0.01706 0.01778 0.01795 0.01814 0.01937 0.02069 0.02093 0.02137 0.02168 0.02244 0.02245 0.02387 0.02476 0.02496 0.02560 0.02618 0.02696 0.02767 0.02905 0.03031 0.03114 0.03143 0.03317 0.03742 0.04485 0.05424 0.05504 0.05693 0.06435 0.06504 0.08217 0.08451 0.08591 0.09237 0.09873 0.10197 0.10782 0.10835 0.11008 0.11419 0.11432 0.11910 0.12039 0.12159 0.12189 0.12308 0.12545 0.12610 0.13200 0.13399 0.13490 0.14239 0.15476 0.16211 0.16884 0.17759 0.17891 0.18535 0.18635 0.18874 0.19022 0.19151 0.19368 0.19400 0.19581 0.19633 0.20530 0.21254 0.21864 0.22690 0.23332 0.24473 0.25222 0.25769 0.26731 0.27625 0.27894 0.29902 0.31144 0.32710 0.34485 0.34536 0.34574 0.34998 0.35542 0.35569 0.35643 0.35715 0.35928 0.35951 0.36077 0.36120 0.36351 0.36363 0.36566 0.36689 0.36899 0.37045 0.37116 0.37280 0.37303 0.38686 0.38853 0.40182 0.40665 0.42301 0.42617 0.43661 0.44651 0.45593 0.45705 0.47297 0.48774 0.50488 0.50613 0.51065 0.52018 0.52136 0.53518 0.57237 0.89006 0.90412 Angle between quadratic step and forces= 84.07 degrees. 1 2 3 0.01038708 0.00011753 0.00000004 0.00008245 0.00001498 0.00001498 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 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.06158 2.78076 2.77270 2.28724 2.50735 2.28745 2.51902 2.67647 2.68982 2.06915 2.07669 2.07528 5.08303 5.33939 5.13324 2.07831 2.07001 2.07880 2.62877 2.62542 2.06025 2.63516 2.06312 2.61710 2.06008 2.06302 2.53728 2.06072 2.52813 3.06551 2.66963 3.05930 2.63430 2.66986 3.05861 2.63540 2.80146 2.63650 2.63724 2.63781 2.06549 2.64367 2.63862 2.06616 2.63686 2.06284 2.64291 2.63901 2.06635 2.06506 2.06446 2.31549 2.06883 2.06926 2.01824 2.01418 2.25069 2.11611 1.99272 2.17418 2.12937 1.99576 2.15792 2.02854 2.03683 1.85155 1.93483 1.93022 1.93091 1.92054 1.89589 2.79554 2.28696 2.79408 0.90088 1.93482 1.85247 1.93656 1.92281 1.89224 1.92517 2.07462 2.12174 2.08682 2.07477 2.10470 2.10372 2.07617 2.12086 2.08615 2.13945 2.12455 2.01918 2.14156 2.12594 2.01568 2.09032 2.07689 2.11596 1.90602 2.07024 2.30692 1.96439 1.90595 2.07098 2.30611 1.93234 2.11558 2.23524 2.03568 1.44772 1.93258 2.11392 2.23669 2.08970 2.09727 2.09621 2.08010 2.10912 2.09395 2.08946 2.09589 2.09750 2.08029 2.10869 2.09419 2.09984 2.09210 2.09125 2.10131 2.08939 2.09239 1.91271 1.90873 1.84068 1.74744 2.02712 2.02533 1.43283 1.98249 2.10395 2.09765 2.08138 2.10330 2.09726 2.08260 0.34528 -2.77677 -2.78218 0.37895 0.29666 -2.82777 -2.85904 0.29973 -3.10141 0.06047 -3.12752 0.03156 1.05522 -3.14007 -1.04839 -3.05801 -0.96092 1.14308 2.94417 3.11079 -1.61589 0.90424 1.07086 2.62736 -1.21195 -1.04533 0.51117 -1.61061 -1.21612 1.04182 2.37487 -1.65038 -0.22202 1.84684 1.62454 -2.58978 0.00001 3.14122 -3.14113 0.00007 -3.14098 0.00002 0.00018 3.14118 0.00014 3.14103 -3.14106 -0.00017 3.14081 -0.00035 -0.00010 -3.14126 0.00039 3.13655 -3.14079 -0.00464 -0.00023 -3.13625 3.14082 0.00479 0.94105 -0.95841 3.13518 -2.20607 2.17766 -0.01194 0.01630 -3.13269 -3.12504 0.00915 -2.03084 -0.02549 2.16950 1.11046 3.11581 -0.97239 -0.00305 -3.13853 3.13886 0.00338 -0.01954 3.12018 3.13773 -0.00574 -2.72092 1.55390 -0.64231 2.03510 0.02673 -2.16948 -1.12504 -3.13341 0.95357 0.00791 3.12773 -3.11372 0.00609 -1.34550 0.00209 -3.13746 1.80413 -3.13146 0.01218 -0.00840 3.13565 3.12439 -0.01474 1.07258 -2.06342 0.00158 -3.13443 3.14094 0.00494 3.14041 -0.00066 0.00444 -3.13663 -0.00364 3.13189 -3.13958 -0.00405 0.00153 -3.14058 3.14069 -0.00142 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11.221385 11.935316 2.161669 1.091758 2.164119 3.390301 3.391355 2.517436 0.000000 10.979947 11.525245 9.872056 11.613914 9.394775 12.748181 10.964550 9.686594 8.761553 9.017790 9.040443 7.715934 11.792876 12.710575 11.280061 12.147028 3.400098 2.173080 1.090147 2.143491 3.824594 4.325594 2.519028 0.000000 9.022893 9.663123 7.803047 9.674492 7.412247 10.857986 9.003088 7.456336 6.410697 6.589384 6.685324 5.418728 9.893366 10.717327 9.392875 10.401665 3.826743 3.404580 2.176722 1.091701 3.279094 4.915276 4.323351 2.510232 0.000000 7.954630 8.695632 7.272201 8.053519 7.343614 9.071454 7.135907 6.950236 6.575810 6.713135 7.379846 5.606236 7.594521 8.590020 6.950467 7.805062 2.180920 3.403638 3.823873 3.277372 1.090487 2.516612 4.324439 4.912283 4.121503 0.000000 8.207078 8.916361 7.208305 8.613098 7.041775 9.745434 7.809784 6.854540 6.104393 6.267726 6.681629 5.061328 8.528248 9.441980 7.954213 8.919132 2.383112 2.767212 2.382538 1.342673 1.337828 3.358193 3.858969 3.358322 2.065298 2.057822 0.000000 7.931912 8.795380 6.751551 8.312044 6.763147 9.498578 7.417213 5.989620 4.927022 4.697123 5.460092 4.145968 8.124266 8.818465 7.475788 8.805251 4.880896 5.156057 4.391412 3.086235 3.725284 5.782397 6.206366 5.026585 2.764689 3.920547 2.648300 0.000000 6.274259 6.957929 5.037432 6.961150 4.747601 8.156721 6.369136 4.694915 3.741500 4.093898 4.133571 2.689822 7.388803 8.166445 7.032586 7.955322 4.864726 5.144847 4.388547 3.089278 3.710742 5.762458 6.193924 5.027392 2.780164 3.902690 2.644278 2.482231 0.000000 7.745781 8.551424 6.421901 8.315671 6.302374 9.520713 7.572383 5.674532 4.405997 4.213849 4.682841 3.733208 8.438963 9.042479 7.915828 9.200076 5.929907 6.018283 5.025258 3.697395 4.817763 6.901948 7.046855 5.457335 2.986779 5.086036 3.581910 1.412710 2.382533 0.000000 6.776080 7.471386 5.399802 7.537042 5.084567 8.744757 6.977921 4.891173 3.641907 3.817898 3.783850 2.825485 8.023645 8.667519 7.667991 8.724107 5.922601 6.013516 5.024928 3.699961 4.811441 6.892509 7.041356 5.459138 2.996617 5.077867 3.580672 2.382233 1.412829 1.482470 0.000000 9.841818 10.772327 8.659338 10.104855 8.777310 11.258677 9.116253 7.687419 6.549177 5.991570 6.992932 6.041323 9.642133 10.179943 8.870932 10.429157 6.519516 6.630042 5.835351 4.805459 5.587867 7.359088 7.542454 6.239417 4.379670 5.798729 4.675420 2.424991 4.817722 2.781082 4.252525 0.000000 8.676225 9.491512 7.321073 9.242695 7.225022 10.431323 8.503991 6.468496 5.120417 4.741002 5.241963 4.679365 9.330024 9.820438 8.787716 10.174023 7.079370 7.050436 5.970589 4.748929 6.041048 8.062672 8.024861 6.239658 3.922332 6.336822 4.810947 2.446445 3.733182 1.395173 2.587462 2.421879 0.000000 5.492213 5.844665 4.216731 6.597409 3.391772 7.712645 6.476269 4.450454 3.701003 4.545622 3.583124 2.879201 7.763590 8.473011 7.748346 8.250937 6.501242 6.629307 5.856928 4.833925 5.570236 7.328256 7.539778 6.273772 4.432224 5.766389 4.681419 4.818955 2.425596 4.254678 2.783242 6.983506 5.315453 0.000000 6.685503 7.248363 5.231422 7.653535 4.705332 8.830583 7.311577 4.881963 3.583003 3.937585 3.308188 2.993800 8.490109 9.048390 8.288424 9.212833 7.070386 7.048318 5.978138 4.760242 6.032666 8.048689 8.021775 6.252946 3.947042 6.322879 4.812464 3.733714 2.445747 2.588721 1.395568 5.314492 3.204922 2.422645 0.000000 9.681301 10.563000 8.395927 10.094951 8.419801 11.263815 9.229535 7.436612 6.162280 5.617632 6.402969 5.760324 9.894145 10.360951 9.230096 10.748628 7.327592 7.313717 6.322989 5.216214 6.357704 8.255702 8.241138 6.591402 4.525119 6.629410 5.253455 2.808119 4.762866 2.407450 3.825450 1.395870 1.396298 6.603269 4.589430 0.000000 10.752210 11.712005 9.617508 10.923838 9.795748 12.050937 9.874410 8.597236 7.507048 6.874705 7.982969 7.043312 10.285951 10.793426 9.448591 11.069836 7.049068 7.161859 6.464240 5.573465 6.218054 7.812271 8.001966 6.840836 5.241127 6.400710 5.448217 3.414146 5.861312 3.874080 5.344574 1.093010 3.409636 8.066519 6.398114 2.157868 0.000000 8.785429 9.537547 7.377465 9.467382 7.192811 10.643058 8.848318 6.572830 5.165702 4.835575 5.060322 4.859745 9.759674 10.183201 9.308598 10.638002 7.949196 7.840785 6.677376 5.483705 6.928464 8.960248 8.794287 6.838263 4.548448 7.249274 5.651576 3.440036 4.222912 2.169365 2.878984 3.411568 1.093367 5.342112 2.991293 2.161157 4.309525 0.000000 6.061236 6.451311 4.649259 7.200229 3.860667 8.329619 7.070709 4.660956 3.608567 4.304012 3.191158 3.012388 8.362403 8.950684 8.319987 8.985630 7.313245 7.313093 6.340146 5.238465 6.343683 8.231694 8.239159 6.619686 4.568619 6.604152 5.257299 4.762958 2.806876 3.826597 2.408103 6.602212 4.589573 1.395366 1.396504 5.963829 7.693903 4.370272 0.000000 5.285627 5.441612 4.161600 6.498027 3.150469 7.528564 6.574571 4.709228 4.230888 5.201758 4.036161 3.536041 7.908981 8.620359 8.027309 8.295925 7.037556 7.176619 6.506897 5.618700 6.203405 7.783698 8.016358 6.902179 5.312003 6.363495 5.461821 5.861118 3.413697 5.345067 3.874569 8.065064 6.397335 1.091609 3.408609 7.693315 9.145009 6.378222 2.156109 0.000000 7.350829 7.909146 5.880067 8.323788 5.385690 9.482092 7.998971 5.436350 4.067155 4.251118 3.617496 3.718094 9.157923 9.623027 8.951750 9.950592 7.945444 7.842665 6.686344 5.494370 6.924458 8.952757 8.795821 6.852071 4.568361 7.240641 5.654388 4.223947 3.439570 2.880533 2.169543 5.341723 2.991765 3.412157 1.093466 4.370404 6.379664 2.419315 2.161566 4.308198 0.000000 10.489124 11.367092 9.192037 10.906908 9.219946 12.058855 10.059243 8.194954 6.899423 6.287860 7.047370 6.610689 10.702632 11.095144 10.041378 11.600013 8.340915 8.259983 7.232854 6.194407 7.416423 9.268780 9.144548 7.403540 5.455375 7.701569 6.314792 3.900878 5.780025 3.399495 4.735077 2.159153 2.159015 7.474296 5.306276 1.092782 2.482140 2.485975 6.702034 8.555345 4.890547 0.000000 6.306089 6.558234 4.924734 7.561785 4.007286 8.629571 7.596452 5.071139 4.099450 4.835305 3.416379 3.738363 8.939283 9.451445 8.997260 9.566835 8.330017 8.266725 7.260084 6.224396 7.404147 9.246326 9.150798 7.445448 5.507740 7.674839 6.322054 5.780385 3.899239 4.736768 3.400221 7.474072 5.307438 2.156776 2.159637 6.702994 8.556865 4.891743 1.092463 2.478033 2.487389 7.332538 0.000000 7.039988 7.841107 5.966989 7.433815 5.929758 8.604957 6.594773 5.436562 4.613532 4.678402 5.253182 3.632373 7.359433 8.187973 6.790940 7.894680 3.881843 4.389205 3.861059 2.558517 2.583034 4.730905 5.480935 4.701506 2.638444 2.678775 1.622197 1.618910 1.618547 2.474150 2.473877 3.995997 3.811708 3.995692 3.811177 4.405320 4.909303 4.639050 4.403794 4.907783 4.639007 5.496079 5.494169 0.000000 6.530685 7.392841 5.647336 6.712442 5.820673 7.839331 5.758836 5.078314 4.529650 4.544408 5.366109 3.628678 6.380166 7.251026 5.746862 6.866223 4.031970 4.874552 4.661309 3.508026 2.642923 4.654319 5.941541 5.616365 3.796482 2.223640 2.278775 2.422899 2.421264 3.395118 3.393878 4.557643 4.663545 4.546194 4.658694 5.129874 5.355184 5.513111 5.119583 5.336180 5.509211 6.206955 6.193302 1.225306 0.000000 5.613996 6.131354 4.436623 6.472240 3.915615 7.624118 6.106417 4.470856 3.767545 4.448699 4.035523 2.716393 7.258364 8.072154 7.087552 7.709732 5.233368 5.518735 4.881891 3.796938 4.221566 6.039041 6.488710 5.483849 3.613818 4.370587 3.406887 3.868274 1.394593 3.688709 2.414720 6.210877 4.966473 1.398567 2.803063 6.094376 7.255762 5.279050 2.420658 2.163906 3.896514 7.076796 3.408774 2.755532 3.244125 0.000000 5.514120 5.979461 4.556625 6.277645 4.093700 7.373168 5.921494 4.753865 4.345365 5.063716 4.744190 3.310190 7.014365 7.917718 6.867595 7.320464 4.800294 5.240376 4.866054 3.955484 3.873510 5.468707 6.161530 5.573592 4.063073 3.918985 3.393270 4.444794 2.163055 4.545573 3.414225 6.860545 5.887339 2.156619 3.897656 6.916904 7.855912 6.293178 3.407233 2.482362 4.991056 7.942165 4.304000 3.041454 3.241176 1.094780 0.000000 9.025172 9.946520 7.907126 9.257579 8.028564 10.413329 8.247942 7.026316 6.001984 5.579170 6.578776 5.337911 8.777098 9.425559 8.003377 9.475777 5.256798 5.528791 4.873418 3.779403 4.243122 6.072344 6.501033 5.466687 3.575679 4.403190 3.406267 1.394012 3.867644 2.413584 3.687564 1.398970 2.803561 6.211476 4.966403 2.422408 2.164641 3.896920 6.093926 7.255013 5.279632 3.411600 7.076854 2.755839 3.251879 5.244115 5.748961 0.000000 9.397325 10.337577 8.392460 9.499090 8.584749 10.617211 8.410909 7.528979 6.649080 6.230694 7.335922 5.953564 8.803147 9.498374 7.953209 9.424942 4.826262 5.247848 4.851087 3.931716 3.898255 5.508123 6.171469 5.548483 4.019795 3.960230 3.389809 2.162479 4.444263 3.413376 4.544668 2.157924 3.898445 6.860936 5.887321 3.409415 2.483491 4.991775 6.916295 7.855055 6.293868 4.307697 7.941892 3.041744 3.251882 5.748893 6.073741 1.095003 0.000000 C22H21BNO4(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 0 353.0506999999998 AuxInfo=1/0/N:18,36,39,32,34,17,19,33,35,48,46,21,20,30,31,28,29,44,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4HC3HC3H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s44;s29s34;s46;s28s32;s48;/rC:-5.1954,.3742,-.7353;-5.8114,.5777,-1.6124;-3.9609,-.3862,-.9869;-5.706,.9116,.5309;-3.4784,-.4511,-2.095;-6.8564,1.2652,.6603;-4.7952,.9918,1.5009;-3.4664,-.9898,.0862;-2.2445,-1.6995,-.0852;-2.0444,-2.1944,.8708;-2.3317,-2.4391,-.8934;-1.4271,-1.0079,-.3293;-5.2499,1.489,2.7468;-6.0435,.8482,3.158;-4.3794,1.4859,3.4118;-5.6466,2.5096,2.6419;3.8106,3.8164,.1937;4.8446,3.4023,-.6397;4.8681,2.0783,-1.0767;3.862,1.2191,-.6673;2.8368,2.8965,.5621;3.749,4.8411,.5608;5.6245,4.1018,-.947;5.6577,1.7081,-1.7309;3.8221,.1721,-.974;1.9992,3.1534,1.2114;2.8682,1.6282,.1375;2.4101,-.7456,1.2186;1.0621,-.0832,-.7577;2.1308,-1.8667,.4056;1.3244,-1.4714,-.7738;3.6594,-2.1981,2.7052;2.6,-3.1373,.7403;-.1694,-.3398,-2.8316;.8454,-2.284,-1.8023;3.3678,-3.2971,1.8956;4.2603,-2.3342,3.6081;2.3756,-4.0018,.1096;.0963,-1.7096,-2.8315;-.7796,.093,-3.6266;1.0457,-3.359,-1.8064;3.7414,-4.2875,2.1671;-.2958,-2.3373,-3.635;1.7198,.5675,.5704;.9566,1.1912,1.2983;.3162,.4686,-1.7988;.0871,1.5392,-1.8046;3.1792,-.9284,2.3667;3.4086,-.0775,3.0166; 0.2343112 0.0873919 0.0814631 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= 514 514 514 514 514 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1230.19048184803 -1230.19048185 1 0.7609 1.217726218179e+03 -7.623174492884e+03 2.794123472743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572299760 LenY= 1572023610 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. 0.7609 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. 14918 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= 7.85D-14 1.00D-09 XBig12= 2.92D+02 4.73D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 7.85D-14 1.00D-09 XBig12= 3.55D+01 8.77D-01. 147 vectors produced by pass 2 Test12= 7.85D-14 1.00D-09 XBig12= 1.19D+00 3.35D-01. 147 vectors produced by pass 3 Test12= 7.85D-14 1.00D-09 XBig12= 2.74D-02 3.35D-02. 147 vectors produced by pass 4 Test12= 7.85D-14 1.00D-09 XBig12= 3.92D-04 2.57D-03. 147 vectors produced by pass 5 Test12= 7.85D-14 1.00D-09 XBig12= 3.94D-06 1.88D-04. 146 vectors produced by pass 6 Test12= 7.85D-14 1.00D-09 XBig12= 3.53D-08 1.61D-05. 78 vectors produced by pass 7 Test12= 7.85D-14 1.00D-09 XBig12= 2.84D-10 1.40D-06. 14 vectors produced by pass 8 Test12= 7.85D-14 1.00D-09 XBig12= 2.32D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 7.85D-14 1.00D-09 XBig12= 3.19D-14 2.32D-08. 2 vectors produced by pass 10 Test12= 7.85D-14 1.00D-09 XBig12= 9.25D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.74D-15 Solved reduced A of dimension 1125 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.73 Bohr**3. 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11 0.600 1.961 3.824 12 0.604 1.949 3.452 13 0.608 1.936 3.167 14 0.614 1.917 2.857 15 0.618 1.905 2.694 16 0.624 1.884 2.477 17 0.630 1.865 2.317 18 0.633 1.854 2.229 19 0.636 1.847 2.181 20 0.637 1.842 2.148 21 0.649 1.805 1.930 22 0.672 1.735 1.621 23 0.684 1.699 1.495 24 0.689 1.685 1.451 25 0.708 1.628 1.291 26 0.755 1.498 1.012 27 0.771 1.456 0.940 28 0.774 1.449 0.927 29 0.781 1.432 0.900 30 0.791 1.405 0.859 31 0.807 1.366 0.802 32 0.819 1.336 0.762 33 0.823 1.326 0.749 34 0.863 1.234 0.640 35 0.930 1.088 0.497 36 0.939 1.070 0.481 37 0.952 1.043 0.459 38 0.964 1.020 0.440 0.327633e+31 30.515388 70.264278 0.271000e+15 14.432969 33.233140 0.200000e+01 0.301030 0.693147 0.284468e+09 8.454034 19.466132 0.212498e+08 7.327355 16.871859 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0249 4.9421 0.6244 8.6118 -156.4761 -136.0020 -159.7278 24.1775 -11.6412 3.3038 -5.7408 14.7333 -8.9925 24.1775 -11.6412 3.3038 244.2203 69.4971 35.1160 50.2041 72.7787 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chk=24_2COOMe_p.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 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 1 12 1 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 1 0 1 0 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_2COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1323 A 1162 A 1162 1785 1323 99 98 2381.1706418748 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 -0.0363217609 0.000000 1.090939 0.000000 1.471515 2.178217 0.000000 1.467249 2.171718 2.651987 0.000000 2.340500 2.595080 1.210353 3.703296 0.000000 2.345330 2.594196 3.718047 1.210464 4.684899 0.000000 2.354242 3.301069 2.963793 1.333005 4.092262 2.242735 0.000000 2.350520 3.292651 1.326832 2.971323 2.246762 4.111759 2.773786 0.000000 3.664762 4.498950 2.341746 4.379384 2.668287 5.533029 4.032976 1.423390 0.000000 4.371053 5.295386 3.223901 4.813512 3.727027 5.930290 4.256282 2.022034 1.094947 0.000000 4.017507 4.661163 2.622491 4.964009 2.590458 6.050494 4.855152 2.085081 1.098935 1.804046 0.000000 4.034206 4.835531 2.690562 4.767895 2.763174 5.968499 4.323469 2.081271 1.098191 1.796938 1.784549 0.000000 3.656607 4.488683 4.372380 2.334860 5.508590 2.642816 1.416329 4.050139 5.217140 5.230844 6.098856 5.505413 0.000000 4.012783 4.783759 4.800125 2.649498 5.988514 2.659584 2.079598 4.410879 5.607309 5.521066 6.402979 6.075968 1.099797 0.000000 4.370385 5.302633 4.798759 3.223220 5.906621 3.708751 2.017020 4.245256 5.189766 5.045195 6.175208 5.378707 1.095400 1.800056 0.000000 4.021149 4.675371 4.939185 2.648369 5.992121 2.634261 2.081008 4.850878 6.060373 6.183915 6.926521 6.245375 1.100052 1.784414 1.801744 0.000000 9.686011 10.311794 8.913580 9.955729 8.750882 10.977740 9.151363 8.721588 8.195550 8.418386 8.833974 7.140071 9.696732 10.709819 9.102924 9.855925 0.000000 10.487101 11.066803 9.592216 10.903599 9.286440 11.965377 10.164605 9.428197 8.751657 9.003522 9.256581 7.673375 10.817892 11.810865 10.255203 11.028613 1.391087 0.000000 10.212481 10.797729 9.167031 10.759071 8.780587 11.880362 10.060098 8.957169 8.114485 8.356570 8.501593 7.050790 10.832361 11.769024 10.296338 11.161245 2.398577 1.394466 0.000000 9.097003 9.740633 7.992393 9.647670 7.662201 10.800451 8.927577 7.691160 6.793199 6.993171 7.196898 5.748854 9.734253 10.625013 9.199565 10.150391 2.736722 2.394252 1.384910 0.000000 8.518258 9.213897 7.706123 8.770386 7.625433 9.829981 7.921940 7.420273 6.881996 7.059666 7.569618 5.849755 8.493981 9.475959 7.885684 8.743153 1.389310 2.394032 2.735218 2.318651 0.000000 10.081382 10.691097 9.442595 10.239048 9.343165 11.192448 9.418316 9.289077 8.894871 9.119101 9.596306 7.860968 9.848558 10.889494 9.244239 9.901669 1.090236 2.170626 3.401015 3.826180 2.147918 0.000000 11.445901 11.985014 10.584128 11.863421 10.242469 12.899680 11.146074 10.470757 9.814219 10.087547 10.299780 8.730153 11.778020 12.789783 11.221385 11.935316 2.161669 1.091758 2.164119 3.390301 3.391355 2.517436 0.000000 10.979947 11.525245 9.872056 11.613914 9.394775 12.748181 10.964550 9.686594 8.761553 9.017790 9.040443 7.715934 11.792876 12.710575 11.280061 12.147028 3.400098 2.173080 1.090147 2.143491 3.824594 4.325594 2.519028 0.000000 9.022893 9.663123 7.803047 9.674492 7.412247 10.857986 9.003088 7.456336 6.410697 6.589384 6.685324 5.418728 9.893366 10.717327 9.392875 10.401665 3.826743 3.404580 2.176722 1.091701 3.279094 4.915276 4.323351 2.510232 0.000000 7.954630 8.695632 7.272201 8.053519 7.343614 9.071454 7.135907 6.950236 6.575810 6.713135 7.379846 5.606236 7.594521 8.590020 6.950467 7.805062 2.180920 3.403638 3.823873 3.277372 1.090487 2.516612 4.324439 4.912283 4.121503 0.000000 8.207078 8.916361 7.208305 8.613098 7.041775 9.745434 7.809784 6.854540 6.104393 6.267726 6.681629 5.061328 8.528248 9.441980 7.954213 8.919132 2.383112 2.767212 2.382538 1.342673 1.337828 3.358193 3.858969 3.358322 2.065298 2.057822 0.000000 7.931912 8.795380 6.751551 8.312044 6.763147 9.498578 7.417213 5.989620 4.927022 4.697123 5.460092 4.145968 8.124266 8.818465 7.475788 8.805251 4.880896 5.156057 4.391412 3.086235 3.725284 5.782397 6.206366 5.026585 2.764689 3.920547 2.648300 0.000000 6.274259 6.957929 5.037432 6.961150 4.747601 8.156721 6.369136 4.694915 3.741500 4.093898 4.133571 2.689822 7.388803 8.166445 7.032586 7.955322 4.864726 5.144847 4.388547 3.089278 3.710742 5.762458 6.193924 5.027392 2.780164 3.902690 2.644278 2.482231 0.000000 7.745781 8.551424 6.421901 8.315671 6.302374 9.520713 7.572383 5.674532 4.405997 4.213849 4.682841 3.733208 8.438963 9.042479 7.915828 9.200076 5.929907 6.018283 5.025258 3.697395 4.817763 6.901948 7.046855 5.457335 2.986779 5.086036 3.581910 1.412710 2.382533 0.000000 6.776080 7.471386 5.399802 7.537042 5.084567 8.744757 6.977921 4.891173 3.641907 3.817898 3.783850 2.825485 8.023645 8.667519 7.667991 8.724107 5.922601 6.013516 5.024928 3.699961 4.811441 6.892509 7.041356 5.459138 2.996617 5.077867 3.580672 2.382233 1.412829 1.482470 0.000000 9.841818 10.772327 8.659338 10.104855 8.777310 11.258677 9.116253 7.687419 6.549177 5.991570 6.992932 6.041323 9.642133 10.179943 8.870932 10.429157 6.519516 6.630042 5.835351 4.805459 5.587867 7.359088 7.542454 6.239417 4.379670 5.798729 4.675420 2.424991 4.817722 2.781082 4.252525 0.000000 8.676225 9.491512 7.321073 9.242695 7.225022 10.431323 8.503991 6.468496 5.120417 4.741002 5.241963 4.679365 9.330024 9.820438 8.787716 10.174023 7.079370 7.050436 5.970589 4.748929 6.041048 8.062672 8.024861 6.239658 3.922332 6.336822 4.810947 2.446445 3.733182 1.395173 2.587462 2.421879 0.000000 5.492213 5.844665 4.216731 6.597409 3.391772 7.712645 6.476269 4.450454 3.701003 4.545622 3.583124 2.879201 7.763590 8.473011 7.748346 8.250937 6.501242 6.629307 5.856928 4.833925 5.570236 7.328256 7.539778 6.273772 4.432224 5.766389 4.681419 4.818955 2.425596 4.254678 2.783242 6.983506 5.315453 0.000000 6.685503 7.248363 5.231422 7.653535 4.705332 8.830583 7.311577 4.881963 3.583003 3.937585 3.308188 2.993800 8.490109 9.048390 8.288424 9.212833 7.070386 7.048318 5.978138 4.760242 6.032666 8.048689 8.021775 6.252946 3.947042 6.322879 4.812464 3.733714 2.445747 2.588721 1.395568 5.314492 3.204922 2.422645 0.000000 9.681301 10.563000 8.395927 10.094951 8.419801 11.263815 9.229535 7.436612 6.162280 5.617632 6.402969 5.760324 9.894145 10.360951 9.230096 10.748628 7.327592 7.313717 6.322989 5.216214 6.357704 8.255702 8.241138 6.591402 4.525119 6.629410 5.253455 2.808119 4.762866 2.407450 3.825450 1.395870 1.396298 6.603269 4.589430 0.000000 10.752210 11.712005 9.617508 10.923838 9.795748 12.050937 9.874410 8.597236 7.507048 6.874705 7.982969 7.043312 10.285951 10.793426 9.448591 11.069836 7.049068 7.161859 6.464240 5.573465 6.218054 7.812271 8.001966 6.840836 5.241127 6.400710 5.448217 3.414146 5.861312 3.874080 5.344574 1.093010 3.409636 8.066519 6.398114 2.157868 0.000000 8.785429 9.537547 7.377465 9.467382 7.192811 10.643058 8.848318 6.572830 5.165702 4.835575 5.060322 4.859745 9.759674 10.183201 9.308598 10.638002 7.949196 7.840785 6.677376 5.483705 6.928464 8.960248 8.794287 6.838263 4.548448 7.249274 5.651576 3.440036 4.222912 2.169365 2.878984 3.411568 1.093367 5.342112 2.991293 2.161157 4.309525 0.000000 6.061236 6.451311 4.649259 7.200229 3.860667 8.329619 7.070709 4.660956 3.608567 4.304012 3.191158 3.012388 8.362403 8.950684 8.319987 8.985630 7.313245 7.313093 6.340146 5.238465 6.343683 8.231694 8.239159 6.619686 4.568619 6.604152 5.257299 4.762958 2.806876 3.826597 2.408103 6.602212 4.589573 1.395366 1.396504 5.963829 7.693903 4.370272 0.000000 5.285627 5.441612 4.161600 6.498027 3.150469 7.528564 6.574571 4.709228 4.230888 5.201758 4.036161 3.536041 7.908981 8.620359 8.027309 8.295925 7.037556 7.176619 6.506897 5.618700 6.203405 7.783698 8.016358 6.902179 5.312003 6.363495 5.461821 5.861118 3.413697 5.345067 3.874569 8.065064 6.397335 1.091609 3.408609 7.693315 9.145009 6.378222 2.156109 0.000000 7.350829 7.909146 5.880067 8.323788 5.385690 9.482092 7.998971 5.436350 4.067155 4.251118 3.617496 3.718094 9.157923 9.623027 8.951750 9.950592 7.945444 7.842665 6.686344 5.494370 6.924458 8.952757 8.795821 6.852071 4.568361 7.240641 5.654388 4.223947 3.439570 2.880533 2.169543 5.341723 2.991765 3.412157 1.093466 4.370404 6.379664 2.419315 2.161566 4.308198 0.000000 10.489124 11.367092 9.192037 10.906908 9.219946 12.058855 10.059243 8.194954 6.899423 6.287860 7.047370 6.610689 10.702632 11.095144 10.041378 11.600013 8.340915 8.259983 7.232854 6.194407 7.416423 9.268780 9.144548 7.403540 5.455375 7.701569 6.314792 3.900878 5.780025 3.399495 4.735077 2.159153 2.159015 7.474296 5.306276 1.092782 2.482140 2.485975 6.702034 8.555345 4.890547 0.000000 6.306089 6.558234 4.924734 7.561785 4.007286 8.629571 7.596452 5.071139 4.099450 4.835305 3.416379 3.738363 8.939283 9.451445 8.997260 9.566835 8.330017 8.266725 7.260084 6.224396 7.404147 9.246326 9.150798 7.445448 5.507740 7.674839 6.322054 5.780385 3.899239 4.736768 3.400221 7.474072 5.307438 2.156776 2.159637 6.702994 8.556865 4.891743 1.092463 2.478033 2.487389 7.332538 0.000000 7.039988 7.841107 5.966989 7.433815 5.929758 8.604957 6.594773 5.436562 4.613532 4.678402 5.253182 3.632373 7.359433 8.187973 6.790940 7.894680 3.881843 4.389205 3.861059 2.558517 2.583034 4.730905 5.480935 4.701506 2.638444 2.678775 1.622197 1.618910 1.618547 2.474150 2.473877 3.995997 3.811708 3.995692 3.811177 4.405320 4.909303 4.639050 4.403794 4.907783 4.639007 5.496079 5.494169 0.000000 6.530685 7.392841 5.647336 6.712442 5.820673 7.839331 5.758836 5.078314 4.529650 4.544408 5.366109 3.628678 6.380166 7.251026 5.746862 6.866223 4.031970 4.874552 4.661309 3.508026 2.642923 4.654319 5.941541 5.616365 3.796482 2.223640 2.278775 2.422899 2.421264 3.395118 3.393878 4.557643 4.663545 4.546194 4.658694 5.129874 5.355184 5.513111 5.119583 5.336180 5.509211 6.206955 6.193302 1.225306 0.000000 5.613996 6.131354 4.436623 6.472240 3.915615 7.624118 6.106417 4.470856 3.767545 4.448699 4.035523 2.716393 7.258364 8.072154 7.087552 7.709732 5.233368 5.518735 4.881891 3.796938 4.221566 6.039041 6.488710 5.483849 3.613818 4.370587 3.406887 3.868274 1.394593 3.688709 2.414720 6.210877 4.966473 1.398567 2.803063 6.094376 7.255762 5.279050 2.420658 2.163906 3.896514 7.076796 3.408774 2.755532 3.244125 0.000000 5.514120 5.979461 4.556625 6.277645 4.093700 7.373168 5.921494 4.753865 4.345365 5.063716 4.744190 3.310190 7.014365 7.917718 6.867595 7.320464 4.800294 5.240376 4.866054 3.955484 3.873510 5.468707 6.161530 5.573592 4.063073 3.918985 3.393270 4.444794 2.163055 4.545573 3.414225 6.860545 5.887339 2.156619 3.897656 6.916904 7.855912 6.293178 3.407233 2.482362 4.991056 7.942165 4.304000 3.041454 3.241176 1.094780 0.000000 9.025172 9.946520 7.907126 9.257579 8.028564 10.413329 8.247942 7.026316 6.001984 5.579170 6.578776 5.337911 8.777098 9.425559 8.003377 9.475777 5.256798 5.528791 4.873418 3.779403 4.243122 6.072344 6.501033 5.466687 3.575679 4.403190 3.406267 1.394012 3.867644 2.413584 3.687564 1.398970 2.803561 6.211476 4.966403 2.422408 2.164641 3.896920 6.093926 7.255013 5.279632 3.411600 7.076854 2.755839 3.251879 5.244115 5.748961 0.000000 9.397325 10.337577 8.392460 9.499090 8.584749 10.617211 8.410909 7.528979 6.649080 6.230694 7.335922 5.953564 8.803147 9.498374 7.953209 9.424942 4.826262 5.247848 4.851087 3.931716 3.898255 5.508123 6.171469 5.548483 4.019795 3.960230 3.389809 2.162479 4.444263 3.413376 4.544668 2.157924 3.898445 6.860936 5.887321 3.409415 2.483491 4.991775 6.916295 7.855055 6.293868 4.307697 7.941892 3.041744 3.251882 5.748893 6.073741 1.095003 0.000000 C22H21BNO4(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 0 353.0506999999998 AuxInfo=1/0/N:18,36,39,32,34,17,19,33,35,48,46,21,20,30,31,28,29,44,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3HC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4HC3HC3H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s44;s29s34;s46;s28s32;s48;/rC:-5.1954,.3742,-.7353;-5.8114,.5777,-1.6124;-3.9609,-.3862,-.9869;-5.706,.9116,.5309;-3.4784,-.4511,-2.095;-6.8564,1.2652,.6603;-4.7952,.9918,1.5009;-3.4664,-.9898,.0862;-2.2445,-1.6995,-.0852;-2.0444,-2.1944,.8708;-2.3317,-2.4391,-.8934;-1.4271,-1.0079,-.3293;-5.2499,1.489,2.7468;-6.0435,.8482,3.158;-4.3794,1.4859,3.4118;-5.6466,2.5096,2.6419;3.8106,3.8164,.1937;4.8446,3.4023,-.6397;4.8681,2.0783,-1.0767;3.862,1.2191,-.6673;2.8368,2.8965,.5621;3.749,4.8411,.5608;5.6245,4.1018,-.947;5.6577,1.7081,-1.7309;3.8221,.1721,-.974;1.9992,3.1534,1.2114;2.8682,1.6282,.1375;2.4101,-.7456,1.2186;1.0621,-.0832,-.7577;2.1308,-1.8667,.4056;1.3244,-1.4714,-.7738;3.6594,-2.1981,2.7052;2.6,-3.1373,.7403;-.1694,-.3398,-2.8316;.8454,-2.284,-1.8023;3.3678,-3.2971,1.8956;4.2603,-2.3342,3.6081;2.3756,-4.0018,.1096;.0963,-1.7096,-2.8315;-.7796,.093,-3.6266;1.0457,-3.359,-1.8064;3.7414,-4.2875,2.1671;-.2958,-2.3373,-3.635;1.7198,.5675,.5704;.9566,1.1912,1.2983;.3162,.4686,-1.7988;.0871,1.5392,-1.8046;3.1792,-.9284,2.3667;3.4086,-.0775,3.0166; 0.2343112 0.0873919 0.0814631 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= 1279 1279 1279 1279 1279 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1230.90994830757 -1231.06117296133 -0.151224653758 -1231.52757576274 -0.466402801412 -1231.52858884700 -0.001013084262 -1231.52864654363 -0.000057696630 -1231.52867797762 -0.000031433987 -1231.52867919384 -0.000001216219 -1231.52867960315 -0.000000409309 -1231.52867973577 -0.000000132625 -1231.52867980766 -0.000000071891 -1231.52867983637 -0.000000028712 -1231.52867984372 -0.000000007347 -1231.52867984453 -0.000000000807 -1231.52867984457 -0.000000000040 -1231.52867984 14 0.7605 1.225152956988e+03 -7.633062790764e+03 2.795246833817e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569335120 LenY= 1567583468 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. 0.7605 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 H C C O O O O C H H H C H H H C C C C C H H H H H N C C C C C C C C C H H C H H H H B H C H C H 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 1 13 1 13 1 0.05642 -0.01228 -0.03670 -0.03753 0.01586 0.01623 -0.00327 -0.00247 -0.00042 -0.00001 0.00083 0.00112 -0.00066 0.00094 0.00002 0.00098 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 -0.00003 -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 63.42533 -54.87835 -41.26117 -42.18561 -9.61269 -9.84062 1.98336 1.49628 -0.47510 -0.03346 3.69108 4.99161 -0.73879 4.22273 0.10862 4.38879 0.00001 -0.00003 0.00006 0.00049 0.00001 -0.00003 0.00001 -0.00004 0.00011 0.00002 -0.00066 0.00046 0.01516 -0.00259 0.01164 0.00068 0.00062 -0.03435 -0.00211 -0.00076 -0.00054 -0.00052 0.00464 -0.00614 -0.00249 0.00028 -0.00096 0.00106 -0.00102 -0.01403 -0.00218 -0.00073 0.00027 22.63174 -19.58196 -14.72301 -15.05288 -3.43005 -3.51138 0.70771 0.53391 -0.16953 -0.01194 1.31707 1.78113 -0.26362 1.50677 0.03876 1.56603 0.00000 -0.00001 0.00002 0.00018 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00024 0.00016 0.00541 -0.00092 0.00415 0.00024 0.00022 -0.01226 -0.00075 -0.00027 -0.00019 -0.00019 0.00166 -0.00219 -0.00089 0.00010 -0.00034 0.00038 -0.00037 -0.00501 -0.00078 -0.00026 0.00010 21.15641 -18.30545 -13.76325 -14.07161 -3.20645 -3.28248 0.66158 0.49910 -0.15847 -0.01116 1.23121 1.66502 -0.24643 1.40855 0.03623 1.46394 0.00000 -0.00001 0.00002 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00022 0.00015 0.00506 -0.00086 0.00388 0.00023 0.00021 -0.01146 -0.00070 -0.00026 -0.00018 -0.00017 0.00155 -0.00205 -0.00083 0.00009 -0.00032 0.00035 -0.00034 -0.00468 -0.00073 -0.00024 0.00009 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 -0.079673 -0.005447 0.003898 0.016920 -0.244544 -0.252016 -0.027776 0.029361 0.003282 0.000773 0.000201 0.003027 -0.002903 -0.001660 -0.001210 -0.001779 0.000255 0.000224 0.000268 0.000393 0.000388 0.000192 0.000165 0.000220 0.000415 0.000409 0.000500 0.000518 0.001239 0.000544 0.000968 0.000222 0.000330 0.001796 0.000829 0.000215 0.000154 0.000273 0.001082 0.001464 0.000474 0.000149 0.000608 0.000783 0.000819 0.001717 0.001597 0.000308 0.000261 0.525536 -0.017038 -0.024296 -0.039171 0.499190 0.558437 0.038674 0.022927 -0.000986 -0.000146 0.001235 -0.001554 -0.001144 -0.002451 -0.001521 -0.000363 -0.000098 -0.000094 -0.000127 -0.000193 -0.000171 -0.000056 -0.000066 -0.000108 -0.000208 -0.000179 -0.000246 -0.000291 -0.000614 -0.000253 -0.000450 -0.000131 -0.000126 -0.001055 -0.000322 -0.000094 -0.000098 -0.000059 -0.000525 -0.001240 -0.000084 -0.000054 -0.000303 -0.000422 -0.000487 -0.000866 -0.000721 -0.000189 -0.000177 -0.445863 0.022484 0.020398 0.022251 -0.254646 -0.306421 -0.010898 -0.052289 -0.002296 -0.000627 -0.001436 -0.001473 0.004047 0.004111 0.002731 0.002142 -0.000157 -0.000129 -0.000141 -0.000200 -0.000217 -0.000136 -0.000099 -0.000112 -0.000207 -0.000230 -0.000254 -0.000228 -0.000624 -0.000291 -0.000518 -0.000092 -0.000203 -0.000741 -0.000507 -0.000121 -0.000056 -0.000214 -0.000558 -0.000225 -0.000390 -0.000095 -0.000304 -0.000361 -0.000333 -0.000851 -0.000875 -0.000119 -0.000084 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 0.652702 0.011162 -0.047752 -0.027273 0.199324 0.175122 0.049260 0.060663 -0.000418 -0.001925 -0.003509 -0.001611 0.000859 -0.000019 0.000294 -0.000315 0.000164 0.000110 0.000074 0.000064 0.000204 0.000171 0.000094 0.000045 -0.000005 0.000275 0.000130 -0.000110 -0.000073 -0.000263 -0.000377 -0.000106 -0.000249 -0.000262 -0.000600 -0.000165 -0.000078 -0.000291 -0.000715 0.000067 -0.000537 -0.000146 -0.000743 0.000056 0.000194 0.000177 0.000683 -0.000078 -0.000021 -0.141540 0.051871 -0.014160 -0.001854 0.024845 -0.007483 -0.021510 0.004379 0.003050 0.001464 0.000124 0.001125 0.000670 -0.000405 0.001171 0.000338 0.000048 0.000007 -0.000009 0.000016 0.000111 0.000051 -0.000003 -0.000027 -0.000003 0.000199 0.000101 0.000229 0.000097 0.000173 0.000019 0.000147 0.000117 -0.001022 -0.000207 0.000130 0.000130 0.000071 -0.000651 -0.001766 -0.000119 0.000097 -0.000751 0.000269 0.000483 -0.000320 -0.000386 0.000204 0.000199 -0.225424 -0.026178 -0.004139 0.033220 0.135901 -0.026253 -0.040671 -0.006153 -0.000653 -0.001287 -0.000265 -0.000699 -0.000528 0.000244 0.000989 0.003167 0.000021 0.000004 -0.000000 0.000004 0.000041 0.000028 -0.000000 -0.000003 0.000002 0.000086 0.000022 -0.000029 0.000007 -0.000047 -0.000011 -0.000044 -0.000057 0.000101 0.000078 -0.000053 -0.000036 -0.000042 0.000235 -0.000017 0.000070 -0.000050 0.000417 0.000022 0.000087 -0.000005 -0.000060 -0.000027 -0.000007 0.6279 -0.5267 -0.573 0.5708 -0.1888 0.7991 0.529 0.8288 -0.1821 -0.4979 -0.4937 0.9917 -66.819 -66.251 133.07 -23.843 -23.64 47.483 -22.289 -22.099 44.387 1 C 13 0.6442 -0.5128 -0.5676 0.515 0.8394 -0.1739 0.5656 -0.1803 0.8048 -0.06 -0.0048 0.0648 -32.032 -2.544 34.576 -11.43 -0.908 12.338 -10.685 -0.848 11.533 2 H 1 0.6025 0.7851 0.1435 0.2246 -0.3393 0.9135 0.7659 -0.5181 -0.3808 -0.0617 0.0185 0.0432 -8.279 2.476 5.803 -2.954 0.884 2.071 -2.762 0.826 1.936 3 C 13 0.3013 0.8884 -0.3463 0.8086 -0.0456 0.5866 -0.5053 0.4567 0.7321 -0.0614 0.0171 0.0443 -8.235 2.296 5.939 -2.938 0.819 2.119 -2.747 0.766 1.981 4 C 13 0.8764 -0.2851 0.3881 -0.4183 -0.0516 0.9068 0.2386 0.9571 0.1645 -0.2984 -0.2738 0.5722 21.592 19.814 -41.406 7.704 7.07 -14.775 7.202 6.609 -13.812 5 O 17 0.1079 0.0083 0.9941 0.9733 -0.2046 -0.1039 0.2025 0.9788 -0.0302 -0.3075 -0.288 0.5955 22.247 20.841 -43.089 7.938 7.437 -15.375 7.421 6.952 -14.373 6 O 17 0.8822 -0.4709 -0.0041 0.2042 0.3748 0.9043 0.4243 0.7986 -0.4268 -0.054 -0.0326 0.0866 3.905 2.36 -6.265 1.393 0.842 -2.236 1.303 0.787 -2.09 7 O 17 -0.2315 0.2542 0.939 -0.6484 0.6793 -0.3437 0.7252 0.6884 -0.0076 -0.055 -0.0319 0.0869 3.982 2.306 -6.288 1.421 0.823 -2.244 1.328 0.769 -2.097 8 O 17 -0.3869 0.1584 0.9084 0.1672 0.9809 -0.0998 0.9068 -0.1133 0.4059 -0.0037 -0.001 0.0047 -0.498 -0.133 0.631 -0.178 -0.047 0.225 -0.166 -0.044 0.21 9 C 13 0.3086 0.7966 0.5198 -0.6482 -0.2238 0.7278 0.6961 -0.5615 0.4473 -0.0017 -0.0015 0.0033 -0.924 -0.819 1.743 -0.33 -0.292 0.622 -0.308 -0.273 0.581 10 H 1 0.7542 0.6542 0.0573 -0.0755 -3.0E-4 0.9971 -0.6523 0.7564 -0.0492 -0.0028 -0.0014 0.0043 -1.512 -0.771 2.283 -0.54 -0.275 0.815 -0.504 -0.257 0.762 11 H 1 0.1406 0.8346 0.5326 -0.3591 -0.4583 0.813 0.9226 -0.3056 0.2353 -0.0023 -0.0016 0.0038 -1.212 -0.841 2.053 -0.433 -0.3 0.733 -0.404 -0.28 0.685 12 H 1 0.9165 -0.3845 -0.1105 0.3912 0.9192 0.046 0.0839 -0.0854 0.9928 -0.0033 -8.0E-4 0.0041 -0.449 -0.108 0.557 -0.16 -0.039 0.199 -0.15 -0.036 0.186 13 C 13 0.0056 0.9993 -0.0367 0.9976 -0.003 0.0697 -0.0696 0.037 0.9969 -0.0025 -0.0017 0.0041 -1.313 -0.901 2.213 -0.468 -0.321 0.79 -0.438 -0.3 0.738 14 H 1 -0.1488 0.973 -0.1762 0.9541 0.0945 -0.2841 0.2598 0.2104 0.9425 -0.0017 -0.0015 0.0033 -0.931 -0.816 1.747 -0.332 -0.291 0.623 -0.311 -0.272 0.583 15 H 1 0.4286 0.7436 -0.5131 0.9033 -0.3633 0.228 0.0169 0.5612 0.8275 -0.0027 -0.0016 0.0043 -1.457 -0.836 2.293 -0.52 -0.298 0.818 -0.486 -0.279 0.765 16 H 1 0.1728 -0.6561 0.7346 -0.3383 0.6609 0.6699 0.925 0.3643 0.1077 -2.0E-4 -2.0E-4 3.0E-4 -0.022 -0.021 0.044 -0.008 -0.008 0.016 -0.007 -0.007 0.015 17 C 13 0.1738 -0.6062 0.7761 -0.2441 0.737 0.6303 0.954 0.299 0.0199 -1.0E-4 -1.0E-4 3.0E-4 -0.018 -0.017 0.035 -0.006 -0.006 0.012 -0.006 -0.006 0.012 18 C 13 0.1335 -0.6496 0.7484 -0.1208 0.7389 0.6629 0.9837 0.1789 -0.0201 -1.0E-4 -1.0E-4 3.0E-4 -0.019 -0.019 0.038 -0.007 -0.007 0.014 -0.006 -0.006 0.013 19 C 13 0.0519 -0.663 0.7468 -0.0981 0.7408 0.6645 0.9938 0.1077 0.0266 -2.0E-4 -2.0E-4 4.0E-4 -0.027 -0.027 0.054 -0.01 -0.009 0.019 -0.009 -0.009 0.018 20 C 13 -0.1074 0.7102 -0.6958 -0.3331 0.6336 0.6982 0.9367 0.3068 0.1685 -2.0E-4 -2.0E-4 5.0E-4 -0.032 -0.031 0.064 -0.012 -0.011 0.023 -0.011 -0.01 0.021 21 C 13 0.2075 -0.634 0.745 -0.4218 0.6291 0.6529 0.8826 0.4497 0.1369 -1.0E-4 -1.0E-4 3.0E-4 -0.078 -0.075 0.153 -0.028 -0.027 0.055 -0.026 -0.025 0.051 22 H 1 0.2178 -0.5896 0.7777 -0.2541 0.7351 0.6285 0.9423 0.3346 -0.0103 -1.0E-4 -1.0E-4 2.0E-4 -0.054 -0.052 0.106 -0.019 -0.019 0.038 -0.018 -0.018 0.035 23 H 1 0.1452 -0.6198 0.7712 -0.0529 0.7735 0.6316 0.988 0.1325 -0.0796 -1.0E-4 -1.0E-4 2.0E-4 -0.061 -0.06 0.122 -0.022 -0.022 0.043 -0.02 -0.02 0.041 24 H 1 0.0017 0.7189 -0.6951 0.0091 0.6951 0.7189 1.0 -0.0076 -0.0053 -2.0E-4 -2.0E-4 4.0E-4 -0.112 -0.11 0.221 -0.04 -0.039 0.079 -0.037 -0.037 0.074 25 H 1 -0.0899 0.724 -0.6839 -0.4318 0.5905 0.6818 0.8975 0.3566 0.2596 -3.0E-4 -3.0E-4 6.0E-4 -0.157 -0.15 0.307 -0.056 -0.054 0.11 -0.052 -0.05 0.102 26 H 1 -0.0401 0.7498 -0.6605 -0.2066 0.6405 0.7396 0.9776 0.1661 0.1293 -3.0E-4 -3.0E-4 5.0E-4 -0.011 -0.01 0.021 -0.004 -0.004 0.007 -0.004 -0.003 0.007 27 N 14 0.1669 0.977 -0.1327 -0.2464 0.1717 0.9538 0.9547 -0.1265 0.2694 -3.0E-4 -3.0E-4 6.0E-4 -0.041 -0.039 0.08 -0.015 -0.014 0.029 -0.014 -0.013 0.027 28 C 13 -0.0641 -0.5004 0.8634 0.0078 0.8649 0.5018 0.9979 -0.0389 0.0516 -6.0E-4 -6.0E-4 0.0012 -0.085 -0.082 0.167 -0.03 -0.029 0.06 -0.028 -0.027 0.056 29 C 13 0.3356 0.8388 -0.4288 -0.0356 0.4661 0.884 0.9413 -0.2814 0.1863 -3.0E-4 -3.0E-4 7.0E-4 -0.045 -0.043 0.088 -0.016 -0.015 0.031 -0.015 -0.014 0.029 30 C 13 0.2338 0.9492 0.2107 -0.0636 -0.2013 0.9775 0.9702 -0.2419 0.0133 -5.0E-4 -5.0E-4 0.0011 -0.073 -0.069 0.143 -0.026 -0.025 0.051 -0.024 -0.023 0.048 31 C 13 0.1531 0.9471 0.2821 -0.4086 -0.1992 0.8907 0.8998 -0.2516 0.3565 -2.0E-4 -1.0E-4 3.0E-4 -0.022 -0.02 0.042 -0.008 -0.007 0.015 -0.007 -0.007 0.014 32 C 13 0.2894 0.8587 0.4229 -0.3321 -0.3242 0.8857 0.8977 -0.3968 0.1914 -2.0E-4 -2.0E-4 5.0E-4 -0.032 -0.03 0.062 -0.011 -0.011 0.022 -0.011 -0.01 0.021 33 C 13 0.2944 -0.2921 0.9099 0.1755 0.9525 0.249 0.9394 -0.0864 -0.3316 -0.0011 -0.0011 0.0022 -0.148 -0.145 0.293 -0.053 -0.052 0.104 -0.049 -0.048 0.098 34 C 13 0.4093 0.8857 0.2193 0.0345 -0.2551 0.9663 0.9117 -0.388 -0.1349 -6.0E-4 -5.0E-4 0.0011 -0.078 -0.072 0.15 -0.028 -0.026 0.053 -0.026 -0.024 0.05 35 C 13 0.4806 0.6645 -0.5722 0.0187 0.6446 0.7643 0.8767 -0.378 0.2974 -2.0E-4 -2.0E-4 3.0E-4 -0.023 -0.022 0.044 -0.008 -0.008 0.016 -0.008 -0.007 0.015 36 C 13 0.3133 0.9448 -0.0961 -0.3709 0.2149 0.9035 0.8742 -0.2475 0.4177 -1.0E-4 -1.0E-4 2.0E-4 -0.064 -0.063 0.127 -0.023 -0.022 0.045 -0.021 -0.021 0.042 37 H 1 0.4877 0.8658 0.112 -0.1622 -0.0362 0.9861 0.8578 -0.4991 0.1228 -2.0E-4 -2.0E-4 5.0E-4 -0.122 -0.119 0.241 -0.043 -0.043 0.086 -0.041 -0.04 0.08 38 H 1 0.4492 0.7665 0.459 0.0818 -0.5469 0.8332 0.8897 -0.3368 -0.3084 -8.0E-4 -8.0E-4 0.0016 -0.108 -0.104 0.212 -0.038 -0.037 0.076 -0.036 -0.035 0.071 39 C 13 0.525 -0.2019 0.8268 0.0934 0.9792 0.1799 0.8459 0.0172 -0.533 -0.0013 -0.0012 0.0026 -0.716 -0.66 1.376 -0.255 -0.235 0.491 -0.239 -0.22 0.459 40 H 1 0.5179 0.7725 0.3675 -0.102 -0.3708 0.9231 0.8493 -0.5156 -0.1133 -4.0E-4 -4.0E-4 8.0E-4 -0.219 -0.216 0.435 -0.078 -0.077 0.155 -0.073 -0.072 0.145 41 H 1 0.4675 0.8838 -0.0183 -0.2518 0.153 0.9556 0.8474 -0.4422 0.294 -1.0E-4 -1.0E-4 3.0E-4 -0.07 -0.068 0.138 -0.025 -0.024 0.049 -0.023 -0.023 0.046 42 H 1 0.5245 0.086 0.8471 0.3333 0.8948 -0.2972 0.7835 -0.4382 -0.4406 -7.0E-4 -7.0E-4 0.0014 -0.388 -0.383 0.771 -0.138 -0.137 0.275 -0.129 -0.128 0.257 43 H 1 0.1042 0.7696 -0.63 -0.1975 0.6368 0.7453 0.9747 0.0468 0.2184 -4.0E-4 -4.0E-4 8.0E-4 -0.074 -0.071 0.145 -0.026 -0.025 0.052 -0.025 -0.024 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2.64106 2.65619 2.65861 2.66179 2.68561 2.69119 2.70241 2.71846 2.72322 2.73887 2.74088 2.74488 2.74682 2.75894 2.76270 2.76548 2.78043 2.78236 2.79086 2.79470 2.80154 2.81090 2.81182 2.81522 2.82222 2.82289 2.82843 2.83095 2.83913 2.84142 2.84923 2.85263 2.85846 2.86334 2.86810 2.87103 2.87474 2.87959 2.88403 2.88893 2.89075 2.89815 2.90374 2.90871 2.91470 2.92104 2.92813 2.93321 2.93816 2.94335 2.95057 2.95472 2.96105 2.96452 2.96587 2.96835 2.97590 2.98377 2.98907 2.99222 2.99549 3.00080 3.01885 3.02287 3.02369 3.02707 3.02880 3.03091 3.03296 3.03939 3.04760 3.05255 3.05777 3.06064 3.06606 3.06811 3.07558 3.08139 3.08595 3.08900 3.09206 3.10159 3.10233 3.10753 3.11144 3.11806 3.11927 3.12372 3.13294 3.13669 3.13907 3.14317 3.14943 3.15198 3.15406 3.15519 3.15920 3.16335 3.16801 3.17232 3.17570 3.17663 3.18344 3.19237 3.19444 3.19993 3.20426 3.21223 3.21526 3.22371 3.22476 3.23212 3.23504 3.23713 3.24149 3.24577 3.25080 3.25901 3.26871 3.27473 3.27819 3.28352 3.28950 3.29533 3.29732 3.29934 3.30198 3.30590 3.30720 3.31255 3.31741 3.32523 3.32870 3.32990 3.33240 3.33993 3.34456 3.34920 3.35631 3.35935 3.36242 3.37030 3.37170 3.37447 3.37860 3.38106 3.38474 3.38846 3.39123 3.39539 3.40335 3.41349 3.41358 3.41669 3.42041 3.42596 3.42959 3.43068 3.44160 3.44672 3.45358 3.45462 3.46163 3.46788 3.47203 3.47400 3.47609 3.47894 3.48643 3.49144 3.49158 3.50341 3.50701 3.51794 3.52053 3.52302 3.52985 3.53419 3.54414 3.54693 3.54922 3.55611 3.55710 3.56298 3.57137 3.57457 3.57918 3.58799 3.59392 3.59642 3.59762 3.60464 3.60935 3.61193 3.61942 3.62313 3.62515 3.63712 3.64563 3.64944 3.65009 3.65263 3.66027 3.66634 3.67314 3.68790 3.69246 3.69993 3.70352 3.70500 3.71298 3.71543 3.72519 3.72884 3.73075 3.73595 3.73731 3.74796 3.75835 3.76155 3.76268 3.77054 3.78128 3.78481 3.79151 3.79906 3.81236 3.81709 3.81985 3.82100 3.82869 3.83920 3.84677 3.85294 3.85374 3.85754 3.86352 3.86798 3.87160 3.87520 3.87678 3.87941 3.88424 3.89263 3.89444 3.89935 3.90354 3.90911 3.92162 3.92262 3.92614 3.93001 3.93702 3.94292 3.94683 3.94931 3.95127 3.95440 3.95963 3.96689 3.97197 3.98792 4.00255 4.01021 4.02157 4.02430 4.02870 4.02989 4.03516 4.04269 4.04299 4.04857 4.05361 4.05707 4.05908 4.06729 4.06961 4.07775 4.08344 4.08999 4.09488 4.11023 4.11976 4.12620 4.14002 4.14543 4.14933 4.15211 4.15869 4.15943 4.16679 4.17178 4.17494 4.18871 4.18970 4.19364 4.20090 4.20422 4.21498 4.21916 4.22804 4.23413 4.24235 4.24678 4.26379 4.26735 4.27654 4.27842 4.28486 4.29209 4.29444 4.29889 4.30189 4.30493 4.31335 4.31847 4.31945 4.32731 4.33051 4.33905 4.34086 4.34375 4.35707 4.36351 4.36705 4.37349 4.37772 4.38150 4.38601 4.39235 4.39698 4.40385 4.40995 4.41891 4.42320 4.42423 4.43052 4.44336 4.45449 4.46236 4.46782 4.47923 4.48265 4.48362 4.49181 4.49964 4.51282 4.51521 4.53180 4.53862 4.54470 4.55303 4.57872 4.58462 4.58995 4.59239 4.61343 4.61388 4.61840 4.62044 4.63185 4.63954 4.64445 4.64903 4.66203 4.67041 4.67533 4.68462 4.69116 4.70009 4.70461 4.71348 4.72674 4.72934 4.74110 4.74617 4.75988 4.76607 4.77154 4.77688 4.78261 4.79266 4.79561 4.80354 4.81478 4.82576 4.83795 4.84119 4.87371 4.87694 4.88858 4.89485 4.90219 4.91021 4.91251 4.91453 4.95292 4.95890 4.96114 4.96417 4.98063 4.98511 4.99848 5.00659 5.00968 5.01214 5.01611 5.01753 5.02660 5.04452 5.05070 5.05859 5.06256 5.07859 5.08771 5.09799 5.10046 5.10801 5.11386 5.12148 5.13301 5.15202 5.16217 5.16826 5.17586 5.18283 5.18340 5.19887 5.20717 5.23511 5.23665 5.24497 5.26348 5.26824 5.27330 5.28049 5.28108 5.29414 5.29903 5.31261 5.31304 5.31979 5.32658 5.33327 5.34102 5.34501 5.35485 5.35936 5.36325 5.37811 5.40081 5.40478 5.41364 5.42286 5.42506 5.43234 5.44407 5.45476 5.47920 5.48697 5.48845 5.49259 5.49684 5.51146 5.52079 5.52425 5.56589 5.58574 5.59163 5.59698 5.61390 5.61648 5.62832 5.63550 5.64754 5.66388 5.67030 5.67917 5.69302 5.71960 5.72757 5.73964 5.74545 5.75572 5.76050 5.79390 5.79548 5.80491 5.84990 5.88471 5.90651 5.91607 5.91897 5.93862 6.06091 6.06199 6.07040 6.07552 6.08063 6.10624 6.13276 6.16189 6.17934 6.21778 6.21920 6.22430 6.23597 6.25292 6.27843 6.29237 6.31047 6.34006 6.38299 6.43736 6.46979 6.49939 6.54268 6.56709 6.60053 6.64097 6.68788 6.74828 6.80202 6.80364 6.81418 6.82870 6.86617 6.89386 6.91352 6.98463 7.03824 7.06270 7.10255 7.15301 7.18293 7.25595 7.29908 7.50202 7.52193 7.56637 7.58747 15.99902 22.84823 22.88158 23.03088 23.16926 23.19817 23.19875 23.24483 23.24856 23.27914 23.30490 23.32875 23.33958 23.38803 23.45318 23.50442 23.54787 23.59448 23.68649 23.74643 23.84965 24.00063 24.16036 33.09469 44.00005 44.04607 44.29711 44.38723 2-A. 6.9867 4.8232 0.7040 8.5190 -159.0521 -136.7626 -160.8435 24.4475 -11.4251 3.2563 -6.8327 15.4568 -8.6241 24.4475 -11.4251 3.2563 257.2138 69.9086 35.5607 53.1368 70.6154 -19.5216 -44.5842 17.4727 3.9705 -16.0271 -13587.6696 -3176.6924 -2484.6044 839.8061 -245.0351 270.7414 76.2079 -138.0886 57.8122 -2336.9539 -2274.8744 -995.3909 -81.6302 -25.9565 -61.3868 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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) GINC-NODO01 NSF 2024-07-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1231.5286798 S2=0.760492 S2-1=0. 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