Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 56 57 310 (5D, 7F) def2SVP 99 99 C1[X(C11H20BN2O)] C1[X(C11H20BN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 186.94150000000002 0 2 AuxInfo=1/0/N:6,7,32,10,11,26,2,1,29,9,4,8,3,5,31/E:(1,2)(4,5)(7,8)(13,14)/CRV:7.3,8.3,9.3,11.3,12.4/rA:35nC3C3NC3NCCB4CCCHHHHHHHHHHHHHHCHHC3HOCHHH/rB:s1;s2;s3;s1s4;s3;s5;s4;s8;s9;s9s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s11;s11;s8;s26;s26;s26;s29;s29;s31;s32;s32;s32;/rC:-2.4379,1.1219,-.0002;-2.808,-.1818,-.0001;-1.6591,-.941,.0001;-.5343,-.1222,0;-1.0593,1.1649,-.0002;-1.6145,-2.3799,.0001;-.2772,2.3727,0;.8958,-.611,0;2.2203,.236,0;3.4284,-.3137,-.7456;3.4284,-.3136,.7458;-3.0446,2.0229,-.0003;-3.798,-.6286,-.0001;-1.087,-2.7545,-.8902;-1.0861,-2.7544,.8898;-2.6408,-2.7687,.0006;.3637,2.4257,.8932;.3638,2.4259,-.8931;-.9539,3.2366,.0001;.9803,-1.3134,.9444;2.182,1.3288,-.0002;3.3104,-1.2693,-1.2639;4.0791,.3978,-1.2618;4.0789,.3981,1.262;3.3102,-1.269,1.2644;1.014,-1.5933,-1.3205;1.6757,-1.1512,-2.0358;.0463,-1.7187,-1.7595;1.5648,-2.9659,-.8915;2.5542,-3.0904,-1.2795;.719,-3.9997,-1.4021;1.4912,-5.1829,-1.6226;.8397,-5.9902,-1.885;2.186,-5.0123,-2.4181;2.0255,-5.4317,-.7295; /usr/local/CompChem/Gaussian/g16/g16 Output=67_OlefOMe_opt.log chk=67_OlefOMe_opt.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 12 12 14 12 14 12 12 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 2 0 0 3 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 26 26 26 29 29 31 32 32 32 2 5 12 3 13 4 6 5 8 7 14 15 16 17 18 19 9 20 26 10 11 21 11 22 23 24 25 27 28 29 30 31 32 33 34 35 1.3553 1.3793 1.0862 1.377 1.0862 1.3912 1.4396 1.39 1.5113 1.439 1.1006 1.1005 1.0974 1.1006 1.1006 1.0974 1.5722 1.18 1.65 1.5223 1.5223 1.0935 1.4913 1.0935 1.0937 1.0937 1.0935 1.07 1.07 1.54 1.07 1.43 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 3 3 3 14 14 15 5 5 5 17 17 18 4 4 4 9 9 20 8 8 8 10 11 9 9 11 11 22 9 9 10 10 24 8 8 8 27 27 28 26 26 30 29 31 31 31 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 26 26 26 26 26 26 29 29 29 31 32 32 32 32 32 32 5 12 12 3 13 13 4 6 6 5 8 8 4 7 7 14 15 16 15 16 16 17 18 19 18 19 19 9 20 26 20 26 26 10 11 21 21 21 22 23 22 23 23 24 25 24 25 25 27 28 29 28 29 29 30 31 31 32 33 34 35 34 35 35 107.6277 130.204 122.1683 107.6113 130.1341 122.2546 110.4912 125.2299 124.2788 103.8631 125.0784 131.0585 110.4066 124.7076 124.8858 110.799 110.7958 108.9762 107.9379 109.1496 109.1487 110.9157 110.9163 109.0005 108.4876 108.7342 108.733 128.5355 105.0894 105.0894 105.0894 105.0894 106.3175 118.2995 118.2988 120.5856 112.8704 112.8698 117.5162 117.9299 118.3039 118.1652 114.1393 117.9277 117.5179 118.164 118.3053 114.1397 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 12 2 2 12 12 1 1 13 13 2 2 6 6 2 2 2 4 4 4 3 3 8 8 3 3 3 5 5 5 1 1 1 4 4 4 4 4 4 20 20 20 26 26 26 4 4 4 9 9 9 20 20 20 8 8 21 21 8 8 21 21 22 22 23 23 8 8 27 27 28 28 26 30 29 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 26 26 26 26 26 26 29 29 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 10 10 10 10 11 11 11 11 11 11 11 11 29 29 29 29 29 29 31 31 32 32 32 3 13 3 13 4 7 4 7 4 6 4 6 5 8 5 8 14 15 16 14 15 16 1 7 1 7 9 20 26 9 20 26 17 18 19 17 18 19 10 11 21 10 11 21 10 11 21 27 28 29 27 28 29 27 28 29 22 23 22 23 24 25 24 25 24 25 24 25 30 31 30 31 30 31 32 32 33 34 35 0.0034 -179.9971 -180.0 -0.0005 -0.0025 -179.9858 -179.9994 0.0173 -0.0032 -179.9938 179.9973 0.0066 0.0016 -179.9959 179.9924 -0.0052 120.0728 -120.1471 -0.0387 -59.9165 59.8635 179.9719 0.0005 179.9838 179.9978 -0.0189 -179.9976 -55.9814 55.9861 0.0055 124.0218 -124.0107 119.68 -119.6908 -0.006 -60.3009 60.3282 -179.9869 -146.2055 146.1926 -0.005 89.7783 22.1763 -124.0213 -22.1892 -89.7911 124.0112 113.6211 -6.3789 -126.3789 -24.1943 -144.1943 95.8057 -135.2866 104.7134 -15.2866 1.0887 144.0353 -147.5956 -4.6491 -144.0349 -1.0882 4.6471 147.5937 144.6107 0.0012 0.0023 -144.6072 -110.7282 129.2717 9.2717 -110.7283 129.2717 9.2717 150.8849 30.8849 172.8552 -67.1448 52.8552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 325 A 310 A 515 325 1024.0062357100 35 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 31 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00107 0.00294 0.00359 0.00474 0.00792 0.01125 0.01223 0.01340 0.01504 0.01621 0.01777 0.02181 0.02237 0.02319 0.02447 0.03046 0.03144 0.03275 0.03383 0.03791 0.04023 0.04279 0.04359 0.04462 0.05117 0.06684 0.07430 0.07748 0.07827 0.07908 0.09351 0.09588 0.10029 0.10358 0.10447 0.10905 0.12693 0.13654 0.15058 0.15312 0.15807 0.15916 0.15953 0.15978 0.16003 0.16016 0.16037 0.16072 0.16097 0.16165 0.16246 0.16634 0.17836 0.19351 0.20321 0.22140 0.23027 0.23618 0.23951 0.24963 0.25401 0.25952 0.26290 0.27026 0.27750 0.29760 0.30934 0.31450 0.32188 0.33561 0.33637 0.33703 0.33929 0.33998 0.34035 0.34386 0.34400 0.34425 0.34485 0.35034 0.35258 0.35268 0.35815 0.37013 0.37204 0.37235 0.37416 0.37608 0.39741 0.39751 0.40944 0.41059 0.44312 0.47277 0.47827 0.49861 0.53850 0.62501 -1.94262406e-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 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 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 2.56203 2.61063 2.05184 2.60545 2.05188 2.55529 2.74869 2.55379 3.07215 2.74563 2.07288 2.07655 2.07348 2.07098 2.07318 2.07239 3.05567 2.33764 3.15960 2.84844 2.86108 2.07750 2.84068 2.06678 2.06749 2.06976 2.06902 2.08439 2.10429 2.79488 2.08031 2.58229 2.64103 2.07618 2.09184 2.08697 1.86111 2.28522 2.13685 1.86215 2.28387 2.13716 1.93368 2.17396 2.17450 1.83546 2.15186 2.29534 1.93235 2.16688 2.18377 1.92892 1.91966 1.89430 1.88660 1.92014 1.91432 1.92263 1.92413 1.89452 1.89869 1.91722 1.90664 2.00922 1.79869 1.88219 1.88756 1.95411 1.92559 2.06359 2.11413 2.05891 1.96578 1.98819 2.04913 2.07700 2.06334 2.04900 1.99289 2.08876 2.05192 2.05102 2.05781 1.98876 1.90238 1.95191 1.96881 1.84004 1.89543 1.90009 2.16019 2.00677 2.00764 2.01547 1.88363 1.94579 1.94545 1.89405 1.90428 1.88972 -0.00195 3.14050 3.13655 -0.00418 -0.00125 3.12100 -3.14007 -0.01783 0.00456 3.09878 -3.13781 -0.04358 -0.00521 -3.11570 -3.09942 0.07328 2.51177 -1.68966 0.40468 -0.68362 1.39813 -2.79071 0.00394 -3.11808 3.11081 -0.01121 -2.79072 -0.73979 1.29698 0.39096 2.44190 -1.80452 2.13795 -2.04963 0.03814 -1.02577 1.06984 -3.12557 2.54442 1.32610 -1.27390 0.54427 -0.67406 3.00913 -1.58088 -2.79920 0.88399 1.78725 -0.24029 -2.38914 -0.44043 -2.46797 1.66637 -2.54359 1.71205 -0.43680 -0.05083 2.47284 -2.54985 -0.02618 -2.56197 -0.02185 0.05826 2.59838 2.49057 0.00286 -0.01063 -2.49833 -2.33804 1.31305 -0.22728 -2.85938 1.76773 -0.86437 -2.92646 0.67906 -3.09785 -1.01942 1.09456 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00006 -0.00001 -0.00002 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00008 -0.00010 -0.00005 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00081 -0.00055 -0.00080 -0.00054 -0.00082 -0.00056 -0.00011 0.00014 0.00005 0.00006 0.00005 2.56204 2.61063 2.05184 2.60545 2.05188 2.55531 2.74869 2.55379 3.07216 2.74563 2.07288 2.07655 2.07348 2.07098 2.07317 2.07239 3.05566 2.33760 3.15952 2.84846 2.86107 2.07749 2.84068 2.06678 2.06749 2.06976 2.06902 2.08438 2.10429 2.79495 2.08032 2.58232 2.64105 2.07617 2.09182 2.08695 1.86111 2.28522 2.13685 1.86215 2.28386 2.13717 1.93368 2.17395 2.17451 1.83546 2.15188 2.29532 1.93235 2.16688 2.18377 1.92891 1.91965 1.89431 1.88659 1.92016 1.91432 1.92263 1.92410 1.89453 1.89867 1.91726 1.90663 2.00922 1.79869 1.88226 1.88752 1.95407 1.92562 2.06350 2.11411 2.05895 1.96584 1.98818 2.04914 2.07700 2.06336 2.04898 1.99289 2.08877 2.05189 2.05104 2.05780 1.98876 1.90239 1.95191 1.96883 1.84003 1.89542 1.90008 2.16010 2.00678 2.00760 2.01547 1.88365 1.94578 1.94543 1.89406 1.90428 1.88973 -0.00200 3.14052 3.13646 -0.00421 -0.00118 3.12109 -3.13997 -0.01770 0.00457 3.09882 -3.13785 -0.04359 -0.00519 -3.11575 -3.09942 0.07320 2.51200 -1.68945 0.40489 -0.68336 1.39837 -2.79047 0.00389 -3.11816 3.11084 -0.01121 -2.79062 -0.73974 1.29708 0.39097 2.44185 -1.80451 2.13771 -2.04991 0.03785 -1.02596 1.06960 -3.12583 2.54431 1.32603 -1.27398 0.54418 -0.67410 3.00908 -1.58093 -2.79921 0.88397 1.78720 -0.24035 -2.38919 -0.44051 -2.46805 1.66629 -2.54360 1.71204 -0.43681 -0.05083 2.47285 -2.54988 -0.02620 -2.56205 -0.02195 0.05821 2.59831 2.49055 0.00284 -0.01064 -2.49836 -2.33885 1.31249 -0.22807 -2.85992 1.76692 -0.86493 -2.92657 0.67920 -3.09780 -1.01936 1.09460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001559 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.603297e-09 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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 26 26 26 29 29 31 32 32 32 2 5 12 3 13 4 6 5 8 7 14 15 16 17 18 19 9 20 26 10 11 21 11 22 23 24 25 27 28 29 30 31 32 33 34 35 1.3558 1.3815 1.0858 1.3787 1.0858 1.3522 1.4545 1.3514 1.6257 1.4529 1.0969 1.0989 1.0972 1.0959 1.0971 1.0967 1.617 1.237 1.672 1.5073 1.514 1.0994 1.5032 1.0937 1.0941 1.0953 1.0949 1.103 1.1135 1.479 1.1009 1.3665 1.3976 1.0987 1.107 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 3 3 3 14 14 15 5 5 5 17 17 18 4 4 4 9 9 20 8 8 8 10 11 9 9 11 11 22 9 9 10 10 24 8 8 8 27 27 28 26 26 30 29 31 31 31 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 26 26 26 26 26 26 29 29 29 31 32 32 32 32 32 32 5 12 12 3 13 13 4 6 6 5 8 8 4 7 7 14 15 16 15 16 16 17 18 19 18 19 19 9 20 26 20 26 26 10 11 21 21 21 22 23 22 23 23 24 25 24 25 25 27 28 29 28 29 29 30 31 31 32 33 34 35 34 35 35 106.6337 130.9336 122.4326 106.6935 130.8561 122.4503 110.792 124.5585 124.5894 105.1643 123.2926 131.5133 110.7157 124.1533 125.1209 110.5192 109.9882 108.5354 108.0942 110.0162 109.6823 110.1585 110.2446 108.5478 108.7871 109.8485 109.2423 115.1198 103.0576 107.8417 108.1493 111.9623 110.3285 118.2348 121.131 117.9667 112.6309 113.9149 117.4063 119.0035 118.221 117.399 114.1844 119.6772 117.5663 117.5147 117.904 113.9477 108.9983 111.8361 112.8046 105.4264 108.6 108.8674 123.77 114.9793 115.0292 115.4777 107.924 111.4856 111.4663 108.5213 109.1069 108.273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 12 2 2 12 12 1 1 13 13 2 2 6 6 2 2 2 4 4 4 3 3 8 8 3 3 3 5 5 5 1 1 1 4 4 4 4 4 4 20 20 20 26 26 26 4 4 4 9 9 9 20 20 20 8 8 21 21 8 8 21 21 22 22 23 23 8 8 27 27 28 28 26 30 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 26 26 26 26 26 26 29 29 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 10 10 10 10 11 11 11 11 11 11 11 11 29 29 29 29 29 29 31 31 32 32 3 13 3 13 4 7 4 7 4 6 4 6 5 8 5 8 14 15 16 14 15 16 1 7 1 7 9 20 26 9 20 26 17 18 19 17 18 19 10 11 21 10 11 21 10 11 21 27 28 29 27 28 29 27 28 29 22 23 22 23 24 25 24 25 24 25 24 25 30 31 30 31 30 31 32 32 33 34 -0.1119 179.9376 179.7111 -0.2394 -0.0715 178.82 -179.913 -1.0215 0.2612 177.5473 -179.7832 -2.4971 -0.2985 -178.5163 -177.5835 4.1986 143.9138 -96.8106 23.1865 -39.1684 80.1072 -159.8958 0.2258 -178.6527 178.2364 -0.6421 -159.8967 -42.3867 74.3115 22.4006 139.9107 -103.3912 122.4955 -117.435 2.1855 -58.7721 61.2974 -179.0821 145.7845 75.9797 -72.9891 31.1841 -38.6207 172.4104 -90.5776 -160.3824 50.6488 102.4019 -13.7677 -136.8876 -25.2348 -141.4044 95.4758 -145.7372 98.0932 -25.0267 -2.9123 141.6835 -146.0959 -1.5001 -146.7898 -1.2519 3.3383 148.8762 142.6989 0.1639 -0.6089 -143.1438 -133.9598 75.232 -13.022 -163.8303 101.2837 -49.5246 -167.6737 38.9072 -177.4938 -58.4084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0279021153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94150000000002 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6.412116 5.058128 5.591802 6.313014 2.473573 2.436511 3.840850 3.305599 0.000000 6.378993 6.371583 5.165753 4.274383 5.176542 5.214528 5.272214 2.813193 2.232903 1.093693 2.238462 7.282467 7.269239 4.771754 4.976977 6.296884 4.685717 5.248990 6.323978 2.493884 3.087248 0.000000 6.839573 7.167039 6.122960 4.954402 5.494274 6.508572 5.093605 3.597176 2.251272 1.094069 2.229424 7.582216 8.178692 6.086570 6.436214 7.587573 4.402887 4.873002 6.067834 3.846340 2.461646 1.836727 0.000000 5.542183 6.136890 5.455023 4.268844 4.327039 6.220393 3.725637 3.659323 2.265816 2.231709 1.095270 6.075977 7.151124 6.224375 6.052731 7.260832 2.705909 3.988146 4.476215 3.974833 2.503178 3.121572 2.512706 0.000000 4.943609 5.169461 4.340401 3.442469 3.897345 4.842220 3.947812 2.886569 2.241711 2.235828 1.094879 5.677317 6.074505 4.942912 4.461885 5.891110 3.123893 4.426313 4.797981 2.684435 3.115282 2.532800 3.119225 1.836269 0.000000 4.666003 4.501843 3.336687 2.665353 3.675108 3.501762 4.186166 1.671989 2.726258 3.597778 4.125649 5.621878 5.342288 2.753904 4.086778 4.317794 4.426127 3.779174 5.198987 2.400589 3.007287 3.616052 4.242124 4.987238 4.467480 0.000000 5.064142 5.153426 4.139019 3.251530 3.959343 4.521395 4.107040 2.283184 2.730316 3.620645 4.236164 5.901478 6.059568 3.831529 5.126907 5.308899 4.358440 3.445104 5.090475 3.238596 2.605767 3.877577 4.012738 4.925333 4.817125 1.103014 0.000000 4.294997 3.998183 2.978110 2.652253 3.572871 3.140044 4.300271 2.328208 3.602981 4.636505 4.974605 5.229882 4.725359 2.432749 3.971102 3.732985 4.780386 3.910810 5.190098 3.013539 3.802077 4.656963 5.315443 5.810683 5.213510 1.113543 1.763533 0.000000 5.953294 5.577840 4.287359 3.854857 5.022095 3.961447 5.586178 2.626757 3.552511 3.875341 4.767758 6.962731 6.295253 2.968907 4.368536 4.734825 5.693576 5.209604 6.627036 2.737485 4.002546 3.513699 4.448436 5.720943 5.034644 1.478986 2.108247 2.119559 0.000000 6.921754 6.610877 5.352282 4.854310 5.940614 5.034938 6.351122 3.559921 4.184844 4.306028 5.413113 7.895945 7.331677 4.011313 5.445659 5.753274 6.442704 5.835859 7.389219 3.735293 4.469249 3.954453 4.641672 6.291447 5.811668 2.282396 2.456234 2.886609 1.100855 0.000000 6.126286 5.457401 4.146661 4.133577 5.426829 3.372386 6.270569 3.201354 4.432934 4.715078 5.456981 7.187274 5.983381 2.301689 3.694700 4.001047 6.409911 6.067011 7.272121 2.869444 5.068144 4.138379 5.438980 6.498924 5.462552 2.400334 3.303377 2.605352 1.366487 2.086157 0.000000 7.429597 6.701430 5.377671 5.400259 6.722574 4.424910 7.535945 4.342331 5.372192 5.299730 6.217725 8.503622 7.158846 3.426127 4.509196 4.982422 7.566141 7.345278 8.563826 3.775744 6.070529 4.507396 5.931202 7.271371 6.174116 3.662467 4.442415 3.978160 2.337414 2.559231 1.397573 0.000000 7.688116 6.795857 5.540034 5.814415 7.151143 4.367490 8.115170 4.983817 6.161509 6.147163 6.924824 8.764475 7.096186 3.472267 4.375502 4.736538 8.186124 8.018343 9.099561 4.286581 6.922717 5.315551 6.862311 8.006217 6.735477 4.421342 5.306363 4.545320 3.254196 3.585513 2.026174 1.098670 0.000000 8.191976 7.519488 6.218785 6.166378 7.442072 5.341602 8.162508 5.042495 5.958799 5.847513 6.913078 9.245333 7.990964 4.286878 5.539826 5.839497 8.232113 7.840010 9.195007 4.657854 6.521472 5.109893 6.323917 7.921479 7.001010 4.073820 4.654925 4.368165 2.639599 2.394680 2.076494 1.106955 1.790274 0.000000 7.688708 7.041220 5.676067 5.555565 6.876895 4.797639 7.591815 4.327758 5.112779 4.755235 5.747273 8.765253 7.569905 3.904587 4.669313 5.500128 7.461678 7.457104 8.652047 3.601670 5.897303 3.832790 5.352244 6.786984 5.676869 3.965508 4.693472 4.521036 2.669356 2.870674 2.074251 1.104376 1.794730 1.792097 0.000000 C11H20BN2O(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 0 186.94150000000002 AuxInfo=1/0/N:6,7,32,10,11,26,2,1,29,9,4,8,3,5,31/E:(1,2)(4,5)(7,8)(13,14)/CRV:7.3,8.3,9.3,11.3,12.4/rA:35nC3C3NC3NCCB4CCCHHHHHHHHHHHHHHCHHC3HOCHHH/rB:s1;s2;s3;s1s4;s3;s5;s4;s8;s9;s9s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s11;s11;s8;s26;s26;s26;s29;s29;s31;s32;s32;s32;/rC:-3.1491,-1.2861,-.1556;-2.3201,-2.2398,.3357;-1.0703,-1.6659,.4337;-1.0997,-.3782,.0219;-2.3815,-.1527,-.3421;.1056,-2.3355,.9673;-2.8898,1.097,-.8813;.2165,.5749,-.0222;-.0864,2.163,-.0454;.8735,3.0825,.6653;-.516,2.8963,1.2077;-4.2091,-1.3165,-.389;-2.5122,-3.2698,.6206;1.0042,-2.0317,.4164;.2449,-2.0652,2.0232;-.0403,-3.4194,.8795;-2.7172,1.913,-.1704;-2.3836,1.3372,-1.8246;-3.965,.9854,-1.0663;.7909,.3076,1.0402;-.4808,2.5992,-.9743;1.7056,2.6218,1.2053;1.1126,4.0505,.215;-1.2069,3.7427,1.1308;-.634,2.3081,2.1236;1.1512,.0976,-1.3239;1.0054,.8118,-2.1517;.8294,-.8902,-1.7248;2.5934,.0362,-1.0021;3.3823,.4546,-1.6459;2.9715,-1.0398,-.2494;4.2609,-.9757,.286;4.4504,-1.9143,.8246;5.0245,-.8654,-.5078;4.3656,-.1289,.9872; 0.7066511 0.4520505 0.3156866 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= 325 325 325 325 325 MxSgAt= 35 MxSgA2= 35. 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= 325 325 325 325 325 MxSgAt= 35 MxSgA2= 35. 1 0.7534 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 C C N C N C C B C C C H H H H H H H H H H H H H H C H H C H O C H H H 13 13 14 13 14 13 13 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 13 1 17 13 1 1 1 0.00033 -0.00006 0.00003 0.00386 0.00445 -0.00025 0.00004 0.02831 -0.00210 -0.00051 0.00019 0.00006 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00243 0.00044 0.00005 -0.00002 0.00007 0.00016 0.01577 0.00879 0.00063 0.51930 0.00641 0.08279 -0.00425 -0.00027 0.00087 0.00126 0.36553 -0.07080 0.00818 4.33554 1.43635 -0.28630 0.04224 40.60607 -2.36582 -0.57026 0.20905 0.25876 -0.00844 0.03439 -0.06998 0.01960 -0.02592 -0.02789 -0.00848 10.84732 1.96392 0.21582 -0.07628 0.31959 0.70678 17.72602 39.27733 2.83632 583.79164 28.66417 -50.18537 -4.77616 -1.19492 3.86649 5.62395 0.13043 -0.02526 0.00292 1.54703 0.51253 -0.10216 0.01507 14.48926 -0.84419 -0.20348 0.07459 0.09233 -0.00301 0.01227 -0.02497 0.00699 -0.00925 -0.00995 -0.00303 3.87059 0.70078 0.07701 -0.02722 0.11404 0.25220 6.32509 14.01513 1.01207 208.31137 10.22809 -17.90739 -1.70425 -0.42638 1.37966 2.00677 0.12193 -0.02361 0.00273 1.44618 0.47912 -0.09550 0.01409 13.54473 -0.78915 -0.19022 0.06973 0.08631 -0.00281 0.01147 -0.02334 0.00654 -0.00865 -0.00930 -0.00283 3.61828 0.65509 0.07199 -0.02544 0.10660 0.23576 5.91276 13.10151 0.94610 194.73193 9.56134 -16.74004 -1.59315 -0.39858 1.28972 1.87595 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 0.001453 0.001594 0.004259 0.003636 0.005437 0.002112 0.001540 0.024804 0.000517 -0.003120 -0.001275 0.000909 0.000819 0.002051 0.001639 0.000447 0.001303 0.001221 0.000928 0.008815 0.000901 -0.006562 -0.001373 -0.000940 -0.003643 -0.015580 -0.002208 0.002623 -0.402355 0.002790 -0.278931 0.012106 0.003693 0.008683 0.012846 -0.000252 -0.000431 0.000201 -0.000379 -0.002162 0.001582 -0.000729 -0.009162 0.002303 0.005702 0.003883 -0.000420 -0.000100 0.004011 0.000844 0.001322 -0.000442 -0.000570 -0.000442 -0.010564 0.000862 0.010474 0.002627 0.002127 0.005653 -0.028761 -0.001887 -0.004916 -0.454647 0.001320 -0.351746 -0.003354 0.000513 -0.004928 -0.005216 -0.001200 -0.001163 -0.004460 -0.003257 -0.003276 -0.003694 -0.000810 -0.015642 -0.002820 -0.002582 -0.002609 -0.000489 -0.000719 -0.006062 -0.002483 -0.001769 -0.000861 -0.000651 -0.000486 0.001749 -0.001763 -0.003912 -0.001254 -0.001187 -0.002010 0.044341 0.004094 0.002293 0.857003 -0.004110 0.630678 -0.008752 -0.004206 -0.003755 -0.007630 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 0.000721 0.001063 0.003142 0.002415 0.000264 0.005201 -0.000679 -0.021818 -0.004539 -0.002630 -0.003571 0.000237 0.000938 0.008522 0.005682 0.002583 -0.000931 -0.000893 -0.000321 -0.006299 -0.002480 -0.002071 -0.001139 -0.001326 -0.003228 -0.001732 -0.002390 0.004828 0.003448 0.058201 -0.003627 -0.009030 -0.007162 -0.002931 -0.007578 0.000323 -0.000007 0.000459 0.001271 0.003138 -0.000675 0.000343 -0.002760 0.000115 0.000752 0.000444 0.000150 0.000024 0.001678 -0.003804 -0.000371 -0.000095 0.000723 0.000214 -0.008646 0.000239 0.000813 0.000364 -0.000291 -0.001248 0.010895 0.008186 0.010413 -0.209070 -0.021917 -0.127473 -0.000940 -0.000874 -0.006587 0.004298 0.000125 0.000042 -0.000656 0.001895 -0.000046 -0.000552 -0.000118 0.001552 -0.001514 -0.002026 0.001067 0.000030 0.000018 0.002383 -0.003576 -0.000397 0.000043 -0.000323 -0.000051 0.003386 -0.000363 -0.006599 -0.001325 0.000959 0.004974 -0.004749 -0.008135 0.004305 0.009358 -0.015626 0.047439 0.002522 0.000921 0.001746 -0.000863 -0.106 -0.0485 0.9932 -0.3451 0.9385 0.009 0.9326 0.3418 0.1163 -0.0012 -5.0E-4 0.0018 -0.167 -0.069 0.236 -0.059 -0.025 0.084 -0.056 -0.023 0.079 1 C 13 0.0549 -0.1359 0.9892 -0.3902 0.909 0.1465 0.9191 0.3941 0.0032 -0.0012 -9.0E-4 0.002 -0.157 -0.118 0.275 -0.056 -0.042 0.098 -0.052 -0.039 0.092 2 C 13 -0.1242 0.211 0.9696 -0.4611 0.853 -0.2447 0.8786 0.4774 0.0087 -0.0047 -0.0013 0.006 -0.18 -0.05 0.23 -0.064 -0.018 0.082 -0.06 -0.017 0.077 3 N 14 -0.0103 -0.4393 0.8983 -0.5044 0.778 0.3746 0.8634 0.4492 0.2296 -0.0042 -0.001 0.0052 -0.563 -0.139 0.702 -0.201 -0.049 0.25 -0.188 -0.046 0.234 4 C 13 -0.3078 0.0585 0.9496 -0.0082 0.9979 -0.0642 0.9514 0.0276 0.3067 -0.0043 -0.0022 0.0065 -0.166 -0.083 0.249 -0.059 -0.03 0.089 -0.055 -0.028 0.083 5 N 14 0.1641 -0.0578 0.9847 -0.6712 0.725 0.1544 0.7229 0.6863 -0.0801 -0.0038 -0.0034 0.0071 -0.507 -0.45 0.956 -0.181 -0.16 0.341 -0.169 -0.15 0.319 6 C 13 0.2085 0.9217 0.3269 -0.2143 -0.2831 0.9348 0.9542 -0.265 0.1385 -9.0E-4 -9.0E-4 0.0018 -0.124 -0.114 0.239 -0.044 -0.041 0.085 -0.041 -0.038 0.08 7 C 13 0.4364 0.8986 -0.0454 0.0752 0.0138 0.9971 0.8966 -0.4385 -0.0615 -0.0198 -0.0158 0.0357 -3.396 -2.71 6.106 -1.212 -0.967 2.179 -1.133 -0.904 2.037 8 B 11 0.5289 0.5402 0.6546 -0.5803 -0.3326 0.7434 -0.6193 0.773 -0.1375 -0.004 -0.0022 0.0062 -0.534 -0.3 0.833 -0.19 -0.107 0.297 -0.178 -0.1 0.278 9 C 13 0.9527 0.2161 -0.2139 0.1531 0.2669 0.9515 -0.2627 0.9392 -0.2212 -0.0039 -0.003 0.0069 -0.521 -0.407 0.928 -0.186 -0.145 0.331 -0.174 -0.136 0.31 10 C 13 0.6779 0.4011 -0.6162 0.5848 0.2137 0.7825 -0.4455 0.8908 0.0897 -0.0038 -0.002 0.0058 -0.509 -0.267 0.775 -0.182 -0.095 0.277 -0.17 -0.089 0.259 11 C 13 -0.0866 -0.1104 0.9901 -0.18 0.9792 0.0934 0.9799 0.1701 0.1047 -5.0E-4 -5.0E-4 0.001 -0.27 -0.246 0.516 -0.096 -0.088 0.184 -0.09 -0.082 0.172 12 H 1 0.0245 -0.0662 0.9975 -0.5288 0.8459 0.0691 0.8484 0.5292 0.0143 -7.0E-4 -7.0E-4 0.0014 -0.384 -0.366 0.75 -0.137 -0.13 0.267 -0.128 -0.122 0.25 13 H 1 0.1185 -0.3065 0.9445 0.7464 -0.5999 -0.2883 0.6549 0.7391 0.1577 -0.0066 -0.0054 0.0121 -3.535 -2.906 6.441 -1.261 -1.037 2.298 -1.179 -0.969 2.149 14 H 1 0.2589 0.3172 0.9123 -0.6978 0.7145 -0.0504 0.6679 0.6236 -0.4063 -0.0048 -0.0045 0.0093 -2.564 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NGot= 1572864000 LenX= 1572644384 LenY= 1572538318 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. 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1.21909 1.25899 1.26228 1.26602 1.28875 1.29376 1.31153 1.31766 1.33741 1.34627 1.39975 1.41744 1.42731 1.45193 1.48036 1.51156 1.52780 1.54152 1.54427 1.56212 1.58736 1.60267 1.61675 1.62245 1.63005 1.63658 1.65206 1.65674 1.67589 1.68782 1.69796 1.71820 1.72421 1.73017 1.75273 1.75409 1.76599 1.80101 1.80995 1.82017 1.82744 1.83888 1.85158 1.85691 1.86040 1.86799 1.87936 1.88321 1.89267 1.89854 1.90760 1.91035 1.91620 1.92793 1.93358 1.95098 1.95980 1.96359 1.98134 1.99735 2.00410 2.00969 2.03297 2.06471 2.07167 2.08774 2.10076 2.10776 2.12220 2.12844 2.14378 2.15433 2.15922 2.16179 2.17997 2.18666 2.20747 2.22092 2.23661 2.24663 2.27838 2.28587 2.29690 2.31760 2.31933 2.34496 2.36281 2.38277 2.39562 2.39980 2.41013 2.41368 2.42164 2.43438 2.44575 2.47342 2.50131 2.50427 2.51585 2.55951 2.58566 2.60178 2.62864 2.64526 2.65741 2.66357 2.68486 2.73122 2.73491 2.75444 2.76365 2.77629 2.79898 2.81578 2.83768 2.84819 2.87153 2.88001 2.89237 2.89951 2.91127 2.93852 2.95565 2.97636 2.98632 2.99423 3.02173 3.04285 3.04812 3.05469 3.07652 3.08108 3.11988 3.13023 3.18526 3.21617 3.22237 3.24359 3.28210 3.43852 3.46722 3.49713 3.59034 3.65616 2-A. -1.69841091e+00 -1.41682797e+00 -8.46225390e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3169 -3.6012 -0.2151 5.6259 -73.8861 -88.8417 -94.1373 0.0499 4.4456 -7.2178 11.7356 -3.2200 -8.5156 0.0499 4.4456 -7.2178 -14.6470 -53.2371 -0.7064 -17.0742 -14.7365 -6.7728 1.2009 -7.1349 1.6903 0.9082 -2377.2748 -1731.4017 -461.6683 -27.7049 67.1249 6.8077 -72.4063 10.8566 -25.0891 -723.7683 -540.0794 -389.2126 -23.7951 -0.5536 -14.1185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -640.0400905 0.754016 0. 0.750012 5.665E-9 3.727E-6 -0.5021338,8.132024,-7.6298902,-3.4714545,-5.1318645,-0.0872171 C01 [X(C11H20B1N2O1)] -2.0433972 0.7742221 0.3525197 0.000000103 0.000002479 -0.000003177 -0.000002710 -0.000003383 -0.000001618 -0.000002240 -0.000003189 0.000007453 0.000002634 -0.000000025 -0.000002508 0.000008770 0.000004718 0.000001311 -0.000004786 0.000002180 -0.000002774 0.000000065 -0.000001299 0.000000315 -0.000003321 -0.000007990 -0.000000816 -0.000001844 0.000006396 -0.000008992 0.000000022 -0.000010488 0.000002647 0.000000889 0.000002719 -0.000003267 0.000000793 0.000000448 -0.000001103 -0.000000216 0.000001297 0.000000762 0.000001022 0.000000880 -0.000000101 0.000000550 -0.000000127 -0.000000571 -0.000000673 0.000000914 0.000000195 0.000000724 0.000000122 0.000001403 -0.000001643 0.000000343 0.000000372 0.000000869 0.000002496 -0.000001005 0.000001142 0.000004048 -0.000003854 -0.000002917 0.000000555 0.000004642 -0.000001013 -0.000003868 0.000001288 -0.000000899 -0.000000202 0.000000331 -0.000000173 -0.000000825 0.000001076 -0.000000766 -0.000000842 -0.000001315 0.000005061 0.000017025 0.000010122 0.000001605 -0.000000468 0.000001313 -0.000001082 0.000001275 -0.000001662 0.000005838 -0.000005397 -0.000004597 -0.000002091 0.000002359 -0.000002276 0.000001551 -0.000005510 0.000006534 -0.000000606 -0.000009503 -0.000000423 0.000002516 0.000000857 -0.000001118 -0.000002283 0.000002062 0.000003699 -0.000004890 -0.000000055 -0.000002284 186.94150000000002 AuxInfo=1/0/N:6,7,32,10,11,26,2,1,29,9,4,8,3,5,31/E:(1,2)(4,5)(7,8)(13,14)/CRV:7.3,8.3,9.3,11.3,12.4/rA:35nC3C3NC3NCCB4CCCHHHHHHHHHHHHHHCHHC3HOCHHH/rB:s1;s2;s3;s1s4;s3;s5;s4;s8;s9;s9s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s11;s11;s8;s26;s26;s26;s29;s29;s31;s32;s32;s32;/rC:-2.229,1.0507,.3703;-2.6504,-.2341,.4702;-1.558,-1.0312,.2015;-.4658,-.2773,-.0576;-.8872,1.0026,.0451;-1.5648,-2.4848,.2525;-.0597,2.1756,-.1789;.9814,-.9072,-.4472;2.2425,.0799,-.2233;3.5531,-.5249,.2109;2.7876,.3512,1.1629;-2.7638,1.9868,.4989;-3.6272,-.6448,.7072;-.9232,-2.9002,-.5343;-1.1806,-2.8284,1.223;-2.5965,-2.8337,.119;.7955,2.171,.5064;.3142,2.1852,-1.2103;-.6696,3.0708,-.0073;1.0924,-1.858,.3364;2.3741,.9155,-.9254;3.5723,-1.6018,.4008;4.4842,-.126,-.2025;3.2099,1.3344,1.3966;2.2838,-.1285,2.0084;.8921,-1.4602,-2.0225;1.3921,-.735,-2.6865;-.16,-1.5154,-2.3831;1.5296,-2.7825,-2.2029;2.2145,-3.0238,-3.0303;.8116,-3.8399,-1.7196;1.5056,-5.0503,-1.6372;.8054,-5.8178,-1.2799;1.8951,-5.3623,-2.6252;2.3558,-4.9818,-.9357; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 99 C1[X(C11H20BN2O)] 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 0 186.94150000000002 AuxInfo=1/0/N:6,7,32,10,11,26,2,1,29,9,4,8,3,5,31/E:(1,2)(4,5)(7,8)(13,14)/CRV:7.3,8.3,9.3,11.3,12.4/rA:35nC3C3NC3NCCB4CCCHHHHHHHHHHHHHHCHHC3HOCHHH/rB:s1;s2;s3;s1s4;s3;s5;s4;s8;s9;s9s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s11;s11;s8;s26;s26;s26;s29;s29;s31;s32;s32;s32;/rC:-2.229,1.0507,.3703;-2.6504,-.2341,.4703;-1.558,-1.0312,.2015;-.4658,-.2773,-.0576;-.8872,1.0026,.0451;-1.5648,-2.4848,.2525;-.0597,2.1756,-.1789;.9814,-.9072,-.4472;2.2425,.0799,-.2233;3.5531,-.5249,.2109;2.7876,.3512,1.1629;-2.7638,1.9868,.4989;-3.6272,-.6448,.7072;-.9232,-2.9002,-.5343;-1.1806,-2.8284,1.223;-2.5965,-2.8337,.119;.7955,2.171,.5064;.3142,2.1852,-1.2103;-.6696,3.0708,-.0073;1.0924,-1.858,.3364;2.3741,.9155,-.9254;3.5723,-1.6018,.4008;4.4842,-.126,-.2025;3.2099,1.3344,1.3966;2.2838,-.1285,2.0084;.8921,-1.4602,-2.0225;1.3921,-.735,-2.6865;-.16,-1.5154,-2.3831;1.5296,-2.7825,-2.2029;2.2145,-3.0238,-3.0303;.8116,-3.8399,-1.7196;1.5056,-5.0503,-1.6372;.8054,-5.8178,-1.2799;1.8951,-5.3623,-2.6252;2.3558,-4.9818,-.9357; 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 12 12 14 12 14 12 12 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 2 0 0 3 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 4.5500000 3.6000000 4.5500000 3.6000000 3.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "67_OlefOMe_opt.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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 26 26 26 29 29 31 32 32 32 2 5 12 3 13 4 6 5 8 7 14 15 16 17 18 19 9 20 26 10 11 21 11 22 23 24 25 27 28 29 30 31 32 33 34 35 1.3558 1.3815 1.0858 1.3787 1.0858 1.3522 1.4545 1.3514 1.6257 1.4529 1.0969 1.0989 1.0972 1.0959 1.0971 1.0967 1.617 1.237 1.672 1.5073 1.514 1.0994 1.5032 1.0937 1.0941 1.0953 1.0949 1.103 1.1135 1.479 1.1009 1.3665 1.3976 1.0987 1.107 1.1044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 3 3 3 14 14 15 5 5 5 17 17 18 4 4 4 9 9 20 8 8 8 10 11 9 9 11 11 22 9 9 10 10 24 8 8 8 27 27 28 26 26 30 29 31 31 31 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 26 26 26 26 26 26 29 29 29 31 32 32 32 32 32 32 5 12 12 3 13 13 4 6 6 5 8 8 4 7 7 14 15 16 15 16 16 17 18 19 18 19 19 9 20 26 20 26 26 10 11 21 21 21 22 23 22 23 23 24 25 24 25 25 27 28 29 28 29 29 30 31 31 32 33 34 35 34 35 35 106.6337 130.9336 122.4326 106.6935 130.8561 122.4503 110.792 124.5585 124.5894 105.1643 123.2926 131.5133 110.7157 124.1533 125.1209 110.5192 109.9882 108.5354 108.0942 110.0162 109.6823 110.1585 110.2446 108.5478 108.7871 109.8485 109.2423 115.1198 103.0576 107.8417 108.1493 111.9623 110.3285 118.2348 121.131 117.9667 112.6309 113.9149 117.4063 119.0035 118.221 117.399 114.1844 119.6772 117.5663 117.5147 117.904 113.9477 108.9983 111.8361 112.8046 105.4264 108.6 108.8674 123.77 114.9793 115.0292 115.4777 107.924 111.4856 111.4663 108.5213 109.1069 108.273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 12 12 2 2 12 12 1 1 13 13 2 2 6 6 2 2 2 4 4 4 3 3 8 8 3 3 3 5 5 5 1 1 1 4 4 4 4 4 4 20 20 20 26 26 26 4 4 4 9 9 9 20 20 20 8 8 21 21 8 8 21 21 22 22 23 23 8 8 27 27 28 28 26 30 29 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 26 26 26 26 26 26 29 29 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 10 10 10 10 11 11 11 11 11 11 11 11 29 29 29 29 29 29 31 31 32 32 32 3 13 3 13 4 7 4 7 4 6 4 6 5 8 5 8 14 15 16 14 15 16 1 7 1 7 9 20 26 9 20 26 17 18 19 17 18 19 10 11 21 10 11 21 10 11 21 27 28 29 27 28 29 27 28 29 22 23 22 23 24 25 24 25 24 25 24 25 30 31 30 31 30 31 32 32 33 34 35 -0.1119 179.9376 179.7111 -0.2394 -0.0715 178.82 -179.913 -1.0215 0.2612 177.5473 -179.7832 -2.4971 -0.2985 -178.5163 -177.5835 4.1986 143.9138 -96.8106 23.1865 -39.1684 80.1072 -159.8958 0.2258 -178.6527 178.2364 -0.6421 -159.8967 -42.3867 74.3115 22.4006 139.9107 -103.3912 122.4955 -117.435 2.1855 -58.7721 61.2974 -179.0821 145.7845 75.9797 -72.9891 31.1841 -38.6207 172.4104 -90.5776 -160.3824 50.6488 102.4019 -13.7677 -136.8876 -25.2348 -141.4044 95.4758 -145.7372 98.0932 -25.0267 -2.9123 141.6835 -146.0959 -1.5001 -146.7898 -1.2519 3.3383 148.8762 142.6989 0.1639 -0.6089 -143.1438 -133.9598 75.232 -13.022 -163.8303 101.2837 -49.5246 -167.6737 38.9072 -177.4938 -58.4084 62.7135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00093 0.00204 0.00302 0.00354 0.00445 0.00614 0.00647 0.00905 0.01115 0.01193 0.01279 0.01607 0.01709 0.01754 0.01894 0.01928 0.02769 0.02980 0.03236 0.03382 0.03521 0.03665 0.03950 0.04377 0.04878 0.05079 0.05494 0.05765 0.05893 0.05951 0.05987 0.06217 0.06235 0.06615 0.08558 0.08584 0.08672 0.09960 0.10206 0.10576 0.11770 0.11932 0.13069 0.13443 0.13553 0.13570 0.14867 0.15037 0.15568 0.16451 0.17798 0.18030 0.18137 0.18535 0.18656 0.18865 0.19126 0.20077 0.20987 0.22117 0.22229 0.22849 0.22984 0.23666 0.24380 0.25960 0.27812 0.28817 0.30606 0.32576 0.33138 0.33415 0.33719 0.34009 0.34204 0.34418 0.34827 0.34959 0.35120 0.35239 0.35259 0.35367 0.35474 0.35546 0.35576 0.35604 0.35875 0.38237 0.38274 0.38646 0.39377 0.41838 0.44558 0.44726 0.46048 0.49015 0.56402 0.59758 Angle between quadratic step and forces= 75.84 degrees. 1 2 0.00032282 0.00000016 0.00000013 0.00000000 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 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 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 2.56203 2.61063 2.05184 2.60545 2.05188 2.55529 2.74869 2.55379 3.07215 2.74563 2.07288 2.07655 2.07348 2.07098 2.07318 2.07239 3.05567 2.33764 3.15960 2.84844 2.86108 2.07750 2.84068 2.06678 2.06749 2.06976 2.06902 2.08439 2.10429 2.79488 2.08031 2.58229 2.64103 2.07618 2.09184 2.08697 1.86111 2.28522 2.13685 1.86215 2.28387 2.13716 1.93368 2.17396 2.17450 1.83546 2.15186 2.29534 1.93235 2.16688 2.18377 1.92892 1.91966 1.89430 1.88660 1.92014 1.91432 1.92263 1.92413 1.89452 1.89869 1.91722 1.90664 2.00922 1.79869 1.88219 1.88756 1.95411 1.92559 2.06359 2.11413 2.05891 1.96578 1.98819 2.04913 2.07700 2.06334 2.04900 1.99289 2.08876 2.05192 2.05102 2.05781 1.98876 1.90238 1.95191 1.96881 1.84004 1.89543 1.90009 2.16019 2.00677 2.00764 2.01547 1.88363 1.94579 1.94545 1.89405 1.90428 1.88972 -0.00195 3.14050 3.13655 -0.00418 -0.00125 3.12100 -3.14007 -0.01783 0.00456 3.09878 -3.13781 -0.04358 -0.00521 -3.11570 -3.09942 0.07328 2.51177 -1.68966 0.40468 -0.68362 1.39813 -2.79071 0.00394 -3.11808 3.11081 -0.01121 -2.79072 -0.73979 1.29698 0.39096 2.44190 -1.80452 2.13795 -2.04963 0.03814 -1.02577 1.06984 -3.12557 2.54442 1.32610 -1.27390 0.54427 -0.67406 3.00913 -1.58088 -2.79920 0.88399 1.78725 -0.24029 -2.38914 -0.44043 -2.46797 1.66637 -2.54359 1.71205 -0.43680 -0.05083 2.47284 -2.54985 -0.02618 -2.56197 -0.02185 0.05826 2.59838 2.49057 0.00286 -0.01063 -2.49833 -2.33804 1.31305 -0.22728 -2.85938 1.76773 -0.86437 -2.92646 0.67906 -3.09785 -1.01942 1.09456 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00012 0.00014 0.00013 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00004 -0.00009 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00005 -0.00003 -0.00006 0.00003 -0.00013 -0.00004 0.00005 0.00007 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00009 -0.00003 -0.00008 0.00000 -0.00016 0.00002 -0.00005 0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00012 0.00001 0.00015 0.00004 0.00003 -0.00010 -0.00011 -0.00011 -0.00015 -0.00014 0.00005 0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00010 0.00008 0.00014 0.00009 0.00007 0.00013 0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00005 -0.00001 0.00005 0.00000 -0.00001 0.00006 0.00001 0.00001 0.00008 0.00003 0.00008 0.00011 0.00003 0.00008 0.00011 0.00003 0.00013 0.00017 0.00009 0.00000 0.00001 -0.00001 -0.00001 -0.00013 -0.00014 -0.00007 -0.00008 0.00002 0.00001 -0.00001 -0.00001 -0.00108 -0.00067 -0.00108 -0.00067 -0.00116 -0.00075 -0.00056 -0.00015 0.00012 0.00014 0.00013 2.56204 2.61063 2.05184 2.60545 2.05188 2.55529 2.74869 2.55379 3.07214 2.74562 2.07288 2.07655 2.07348 2.07098 2.07317 2.07240 3.05567 2.33760 3.15951 2.84845 2.86107 2.07749 2.84069 2.06679 2.06749 2.06976 2.06902 2.08439 2.10431 2.79494 2.08033 2.58230 2.64103 2.07617 2.09183 2.08695 1.86112 2.28522 2.13685 1.86215 2.28387 2.13717 1.93369 2.17397 2.17448 1.83547 2.15187 2.29532 1.93235 2.16688 2.18378 1.92891 1.91966 1.89431 1.88657 1.92017 1.91432 1.92263 1.92412 1.89453 1.89871 1.91722 1.90662 2.00922 1.79871 1.88225 1.88753 1.95406 1.92562 2.06346 2.11410 2.05896 1.96585 1.98820 2.04911 2.07700 2.06335 2.04898 1.99291 2.08877 2.05191 2.05103 2.05781 1.98876 1.90238 1.95192 1.96890 1.84000 1.89535 1.90010 2.16004 2.00679 2.00759 2.01549 1.88364 1.94579 1.94544 1.89406 1.90426 1.88972 -0.00196 3.14046 3.13656 -0.00421 -0.00122 3.12098 -3.14005 -0.01786 0.00454 3.09890 -3.13780 -0.04343 -0.00517 -3.11567 -3.09952 0.07317 2.51166 -1.68982 0.40454 -0.68357 1.39814 -2.79069 0.00390 -3.11807 3.11078 -0.01119 -2.79062 -0.73971 1.29712 0.39106 2.44197 -1.80439 2.13796 -2.04960 0.03815 -1.02581 1.06982 -3.12562 2.54441 1.32615 -1.27390 0.54425 -0.67400 3.00914 -1.58087 -2.79913 0.88402 1.78733 -0.24018 -2.38911 -0.44035 -2.46786 1.66640 -2.54346 1.71222 -0.43671 -0.05083 2.47285 -2.54987 -0.02619 -2.56210 -0.02199 0.05819 2.59830 2.49058 0.00288 -0.01063 -2.49834 -2.33912 1.31238 -0.22836 -2.86004 1.76657 -0.86511 -2.92702 0.67891 -3.09773 -1.01928 1.09469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001657 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.196896e-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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 26 26 26 29 29 31 32 32 32 2 5 12 3 13 4 6 5 8 7 14 15 16 17 18 19 9 20 26 10 11 21 11 22 23 24 25 27 28 29 30 31 32 33 34 35 1.3558 1.3815 1.0858 1.3787 1.0858 1.3522 1.4545 1.3514 1.6257 1.4529 1.0969 1.0989 1.0972 1.0959 1.0971 1.0967 1.617 1.237 1.672 1.5073 1.514 1.0994 1.5032 1.0937 1.0941 1.0953 1.0949 1.103 1.1135 1.479 1.1009 1.3665 1.3976 1.0987 1.107 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 3 3 3 14 14 15 5 5 5 17 17 18 4 4 4 9 9 20 8 8 8 10 11 9 9 11 11 22 9 9 10 10 24 8 8 8 27 27 28 26 26 30 29 31 31 31 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 26 26 26 26 26 26 29 29 29 31 32 32 32 32 32 32 5 12 12 3 13 13 4 6 6 5 8 8 4 7 7 14 15 16 15 16 16 17 18 19 18 19 19 9 20 26 20 26 26 10 11 21 21 21 22 23 22 23 23 24 25 24 25 25 27 28 29 28 29 29 30 31 31 32 33 34 35 34 35 35 106.6337 130.9336 122.4326 106.6935 130.8561 122.4503 110.792 124.5585 124.5894 105.1643 123.2926 131.5133 110.7157 124.1533 125.1209 110.5192 109.9882 108.5354 108.0942 110.0162 109.6823 110.1585 110.2446 108.5478 108.7871 109.8485 109.2423 115.1198 103.0576 107.8417 108.1493 111.9623 110.3285 118.2348 121.131 117.9667 112.6309 113.9149 117.4063 119.0035 118.221 117.399 114.1844 119.6772 117.5663 117.5147 117.904 113.9477 108.9983 111.8361 112.8046 105.4264 108.6 108.8674 123.77 114.9793 115.0292 115.4777 107.924 111.4856 111.4663 108.5213 109.1069 108.273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 12 2 2 12 12 1 1 13 13 2 2 6 6 2 2 2 4 4 4 3 3 8 8 3 3 3 5 5 5 1 1 1 4 4 4 4 4 4 20 20 20 26 26 26 4 4 4 9 9 9 20 20 20 8 8 21 21 8 8 21 21 22 22 23 23 8 8 27 27 28 28 26 30 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 26 26 26 26 26 26 29 29 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 10 10 10 10 11 11 11 11 11 11 11 11 29 29 29 29 29 29 31 31 32 32 3 13 3 13 4 7 4 7 4 6 4 6 5 8 5 8 14 15 16 14 15 16 1 7 1 7 9 20 26 9 20 26 17 18 19 17 18 19 10 11 21 10 11 21 10 11 21 27 28 29 27 28 29 27 28 29 22 23 22 23 24 25 24 25 24 25 24 25 30 31 30 31 30 31 32 32 33 34 -0.1119 179.9376 179.7111 -0.2394 -0.0715 178.82 -179.913 -1.0215 0.2612 177.5473 -179.7832 -2.4971 -0.2985 -178.5163 -177.5835 4.1986 143.9138 -96.8106 23.1865 -39.1684 80.1072 -159.8958 0.2258 -178.6527 178.2364 -0.6421 -159.8967 -42.3867 74.3115 22.4006 139.9107 -103.3912 122.4955 -117.435 2.1855 -58.7721 61.2974 -179.0821 145.7845 75.9797 -72.9891 31.1841 -38.6207 172.4104 -90.5776 -160.3824 50.6488 102.4019 -13.7677 -136.8876 -25.2348 -141.4044 95.4758 -145.7372 98.0932 -25.0267 -2.9123 141.6835 -146.0959 -1.5001 -146.7898 -1.2519 3.3383 148.8762 142.6989 0.1639 -0.6089 -143.1438 -133.9598 75.232 -13.022 -163.8303 101.2837 -49.5246 -167.6737 38.9072 -177.4938 -58.4084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 325 A 310 A 310 515 325 57 56 1019.3324273239 35 35 35 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 -0.0279591493 0.000000 1.355769 0.000000 2.193844 1.378746 0.000000 2.248465 2.247883 1.352201 0.000000 1.381485 2.195198 2.147273 1.351406 0.000000 3.599286 2.508349 1.454546 2.485411 3.558708 0.000000 2.504636 3.597200 3.559980 2.489275 1.452925 4.916454 0.000000 3.848175 3.805876 2.623875 1.625710 2.716898 3.075973 3.264943 0.000000 4.613975 4.951695 3.982237 2.736691 3.273878 4.615097 3.113529 1.616992 0.000000 5.995045 6.215705 5.136116 4.035438 4.698629 5.480510 4.527357 2.681949 1.507328 0.000000 5.126798 5.513097 4.660435 3.531175 3.895927 5.274031 3.638152 2.727324 1.514019 1.503224 0.000000 1.085790 2.223963 3.263573 3.273681 2.167109 4.636164 2.794216 4.826744 5.405647 6.804068 5.825370 0.000000 2.223305 1.085810 2.164825 3.273283 3.264935 2.801012 4.633275 4.758190 5.986931 7.198399 6.507646 2.777458 0.000000 4.258254 3.331720 2.106530 2.704824 3.945732 1.096920 5.161006 2.758097 4.358762 5.121992 5.217495 5.323362 3.733522 0.000000 4.107761 3.075332 2.101408 2.942645 4.018752 1.098861 5.316243 3.339860 4.718778 5.360807 5.085297 5.120308 3.319640 1.777485 0.000000 3.909810 2.623807 2.081906 3.332630 4.200528 1.097239 5.622966 4.102843 5.658742 6.569367 6.342082 4.838359 2.489850 1.797527 1.795440 0.000000 3.228194 4.202348 3.985722 2.811246 2.099875 5.226117 1.095914 3.227921 2.645587 3.867770 2.776922 3.564100 5.246828 5.454733 5.423345 6.058286 0.000000 3.202044 4.179154 3.980331 2.828537 2.101829 5.242049 1.097077 3.254282 3.020725 4.455880 3.887590 3.526309 5.217238 5.277190 5.769843 5.952137 1.782980 0.000000 2.579760 3.882464 4.202251 3.354623 2.080228 5.633251 1.096663 4.329386 4.179956 5.550426 4.551651 2.411879 4.802445 5.999521 6.047735 6.212221 1.794390 1.788648 0.000000 4.415149 4.082124 2.779664 2.254301 3.490982 2.731445 4.226483 1.237023 2.321859 2.801400 2.904726 5.447928 4.887120 2.430429 2.625718 3.821959 4.043529 4.398289 5.245520 0.000000 4.783915 5.339923 4.530000 3.200114 3.403770 5.335227 2.840516 2.343197 1.099365 2.180809 2.202347 5.438288 6.412116 5.058128 5.591802 6.313014 2.473573 2.436511 3.840850 3.305599 0.000000 6.378993 6.371583 5.165753 4.274383 5.176542 5.214528 5.272214 2.813193 2.232903 1.093693 2.238462 7.282467 7.269239 4.771754 4.976977 6.296884 4.685717 5.248990 6.323978 2.493884 3.087248 0.000000 6.839573 7.167039 6.122960 4.954402 5.494274 6.508572 5.093605 3.597176 2.251272 1.094069 2.229424 7.582216 8.178692 6.086570 6.436214 7.587573 4.402887 4.873002 6.067834 3.846340 2.461646 1.836727 0.000000 5.542183 6.136890 5.455023 4.268844 4.327039 6.220393 3.725637 3.659323 2.265816 2.231709 1.095270 6.075977 7.151124 6.224375 6.052731 7.260832 2.705909 3.988146 4.476215 3.974833 2.503178 3.121572 2.512706 0.000000 4.943609 5.169461 4.340401 3.442469 3.897345 4.842220 3.947812 2.886569 2.241711 2.235828 1.094879 5.677317 6.074505 4.942912 4.461885 5.891110 3.123893 4.426313 4.797981 2.684435 3.115282 2.532800 3.119225 1.836269 0.000000 4.666003 4.501843 3.336687 2.665353 3.675108 3.501762 4.186166 1.671989 2.726258 3.597778 4.125649 5.621878 5.342288 2.753904 4.086778 4.317794 4.426127 3.779174 5.198987 2.400589 3.007287 3.616052 4.242124 4.987238 4.467480 0.000000 5.064142 5.153426 4.139019 3.251530 3.959343 4.521395 4.107040 2.283184 2.730316 3.620645 4.236164 5.901478 6.059568 3.831529 5.126907 5.308899 4.358440 3.445104 5.090475 3.238596 2.605767 3.877577 4.012738 4.925333 4.817125 1.103014 0.000000 4.294997 3.998183 2.978110 2.652253 3.572871 3.140044 4.300271 2.328208 3.602981 4.636505 4.974605 5.229882 4.725359 2.432749 3.971102 3.732985 4.780386 3.910810 5.190098 3.013539 3.802077 4.656963 5.315443 5.810683 5.213510 1.113543 1.763533 0.000000 5.953294 5.577840 4.287359 3.854857 5.022095 3.961447 5.586178 2.626757 3.552511 3.875341 4.767758 6.962731 6.295253 2.968907 4.368536 4.734825 5.693576 5.209604 6.627036 2.737485 4.002546 3.513699 4.448436 5.720943 5.034644 1.478986 2.108247 2.119559 0.000000 6.921754 6.610877 5.352282 4.854310 5.940614 5.034938 6.351122 3.559921 4.184844 4.306028 5.413113 7.895945 7.331677 4.011313 5.445659 5.753274 6.442704 5.835859 7.389219 3.735293 4.469249 3.954453 4.641672 6.291447 5.811668 2.282396 2.456234 2.886609 1.100855 0.000000 6.126286 5.457401 4.146661 4.133577 5.426829 3.372386 6.270569 3.201354 4.432934 4.715078 5.456981 7.187274 5.983381 2.301689 3.694700 4.001047 6.409911 6.067011 7.272121 2.869444 5.068144 4.138379 5.438980 6.498924 5.462552 2.400334 3.303377 2.605352 1.366487 2.086157 0.000000 7.429597 6.701430 5.377671 5.400259 6.722574 4.424910 7.535945 4.342331 5.372192 5.299730 6.217725 8.503622 7.158846 3.426127 4.509196 4.982422 7.566141 7.345278 8.563826 3.775744 6.070529 4.507396 5.931202 7.271371 6.174116 3.662467 4.442415 3.978160 2.337414 2.559231 1.397573 0.000000 7.688116 6.795857 5.540034 5.814415 7.151143 4.367490 8.115170 4.983817 6.161509 6.147163 6.924824 8.764475 7.096186 3.472267 4.375502 4.736538 8.186124 8.018343 9.099561 4.286581 6.922717 5.315551 6.862311 8.006217 6.735477 4.421342 5.306363 4.545320 3.254196 3.585513 2.026174 1.098670 0.000000 8.191976 7.519488 6.218785 6.166378 7.442072 5.341602 8.162508 5.042495 5.958799 5.847513 6.913078 9.245333 7.990964 4.286878 5.539826 5.839497 8.232113 7.840010 9.195007 4.657854 6.521472 5.109893 6.323917 7.921479 7.001010 4.073820 4.654925 4.368165 2.639599 2.394680 2.076494 1.106955 1.790274 0.000000 7.688708 7.041220 5.676067 5.555565 6.876895 4.797639 7.591815 4.327758 5.112779 4.755235 5.747273 8.765253 7.569905 3.904587 4.669313 5.500128 7.461678 7.457104 8.652047 3.601670 5.897303 3.832790 5.352244 6.786984 5.676869 3.965508 4.693472 4.521036 2.669356 2.870674 2.074251 1.104376 1.794730 1.792097 0.000000 C11H20BN2O(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 0 186.94150000000002 AuxInfo=1/0/N:6,7,32,10,11,26,2,1,29,9,4,8,3,5,31/E:(1,2)(4,5)(7,8)(13,14)/CRV:7.3,8.3,9.3,11.3,12.4/rA:35nC3C3NC3NCCB4CCCHHHHHHHHHHHHHHCHHC3HOCHHH/rB:s1;s2;s3;s1s4;s3;s5;s4;s8;s9;s9s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s11;s11;s8;s26;s26;s26;s29;s29;s31;s32;s32;s32;/rC:-3.1491,-1.2861,-.1556;-2.3201,-2.2398,.3357;-1.0703,-1.6659,.4337;-1.0997,-.3782,.0219;-2.3815,-.1527,-.3421;.1056,-2.3355,.9673;-2.8898,1.097,-.8813;.2165,.5749,-.0222;-.0864,2.163,-.0454;.8735,3.0825,.6653;-.516,2.8963,1.2077;-4.2091,-1.3165,-.389;-2.5122,-3.2698,.6206;1.0042,-2.0317,.4164;.2449,-2.0652,2.0232;-.0403,-3.4194,.8795;-2.7172,1.913,-.1704;-2.3836,1.3372,-1.8246;-3.965,.9854,-1.0663;.7909,.3076,1.0402;-.4808,2.5992,-.9743;1.7056,2.6218,1.2053;1.1126,4.0505,.215;-1.2069,3.7427,1.1308;-.634,2.3081,2.1236;1.1512,.0976,-1.3239;1.0054,.8118,-2.1517;.8294,-.8902,-1.7248;2.5934,.0362,-1.0021;3.3823,.4546,-1.6459;2.9715,-1.0398,-.2494;4.2609,-.9757,.286;4.4504,-1.9143,.8246;5.0245,-.8654,-.5078;4.3656,-.1289,.9872; 0.7066511 0.4520505 0.3156866 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= 325 325 325 325 325 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -640.040090497189 -640.040090497 1 0.7540 6.327803670466e+02 -3.522730614232e+03 1.230605688514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644384 LenY= 1572538318 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. 0.7540 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10550 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 1.32D+02 2.73D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 1.09D+01 3.78D-01. 105 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 2.96D-01 1.17D-01. 105 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 4.44D-03 1.05D-02. 105 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 3.92D-05 6.57D-04. 105 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 3.40D-07 7.00D-05. 103 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 3.04D-09 4.79D-06. 47 vectors produced by pass 7 Test12= 2.86D-14 1.00D-09 XBig12= 2.45D-11 3.25D-07. 4 vectors produced by pass 8 Test12= 2.86D-14 1.00D-09 XBig12= 2.13D-13 2.81D-08. 3 vectors produced by pass 9 Test12= 2.86D-14 1.00D-09 XBig12= 2.31D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 787 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.173 2.538 151.388 5.643 -8.790 114.958 167.878 0.869 157.682 7.713 -11.041 135.138 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 C C N C N C C B C C C H H H H H H H H H H H H H H C H H C H O C H H H 13 13 14 13 14 13 13 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 13 1 17 13 1 1 1 0.00010 0.00003 -0.00002 0.00259 0.00225 -0.00012 0.00001 0.03723 -0.00318 0.00137 0.00072 0.00003 -0.00001 0.00004 0.00013 0.00005 0.00002 0.00003 0.00000 -0.00018 0.00008 0.00029 -0.00002 -0.00006 -0.00004 -0.01847 0.00027 0.01986 0.25206 -0.00565 0.04426 0.01030 -0.00045 0.00166 0.00102 0.10918 0.02898 -0.00699 2.91271 0.72760 -0.13987 0.00982 53.39961 -3.58030 1.54330 0.81063 0.12297 -0.04281 0.17812 0.56305 0.24346 0.07533 0.12081 0.00059 -0.82560 0.35967 1.27713 -0.08283 -0.26303 -0.15740 -20.76518 1.19031 88.76770 283.36850 -25.24657 -26.83284 11.57703 -2.01064 7.40504 4.55846 0.03896 0.01034 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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) 0 2-A -640.0400905 0.754016 0. 0.750012 1.487E-9 3.726E-6 0.3028606 0.319997 -639.7200935 -639.7191493 -639.783543 -0.5021354,8.132026,-7.6298905,-3.4714535,-5.1318628,-0.0872181 C01 [X(C11H20B1N2O1)] -2.0433968 0.7742229 0.3525197 0.158897 0.2606536 -0.0342292 0.0409996 -0.0832115 -0.000162 -0.0649383 -0.0528702 -0.1051851 -0.0268328 -0.2340181 -0.0164668 -0.0670422 0.1245724 -0.0116502 -0.0100577 0.0797534 -0.1067042 -0.4357389 0.0382582 0.0627468 -0.1822412 -0.5451341 0.1070498 0.0371672 -0.0422373 -0.1194103 0.4390881 -0.1602089 -0.185788 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AuxInfo=1/0/N:6,7,32,10,11,26,2,1,29,9,4,8,3,5,31/E:(1,2)(4,5)(7,8)(13,14)/CRV:7.3,8.3,9.3,11.3,12.4/rA:35nC3C3NC3NCCB4CCCHHHHHHHHHHHHHHCHHC3HOCHHH/rB:s1;s2;s3;s1s4;s3;s5;s4;s8;s9;s9s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s11;s11;s8;s26;s26;s26;s29;s29;s31;s32;s32;s32;/rC:-2.229,1.0507,.3703;-2.6504,-.2341,.4702;-1.558,-1.0312,.2015;-.4658,-.2773,-.0576;-.8872,1.0026,.0451;-1.5648,-2.4848,.2525;-.0597,2.1756,-.1789;.9814,-.9072,-.4472;2.2425,.0799,-.2233;3.5531,-.5249,.2109;2.7876,.3512,1.1629;-2.7638,1.9868,.4989;-3.6272,-.6448,.7072;-.9232,-2.9002,-.5343;-1.1806,-2.8284,1.223;-2.5965,-2.8337,.119;.7955,2.171,.5064;.3142,2.1852,-1.2103;-.6696,3.0708,-.0073;1.0924,-1.858,.3364;2.3741,.9155,-.9254;3.5723,-1.6018,.4008;4.4842,-.126,-.2025;3.2099,1.3344,1.3966;2.2838,-.1285,2.0084;.8921,-1.4602,-2.0225;1.3921,-.735,-2.6865;-.16,-1.5154,-2.3831;1.5296,-2.7825,-2.2029;2.2145,-3.0238,-3.0303;.8116,-3.8399,-1.7196;1.5056,-5.0503,-1.6372;.8054,-5.8178,-1.2799;1.8951,-5.3623,-2.6252;2.3558,-4.9818,-.9357; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C11H20BN2O)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.94150000000002 AuxInfo=1/0/N:6,7,32,10,11,26,2,1,29,9,4,8,3,5,31/E:(1,2)(4,5)(7,8)(13,14)/CRV:7.3,8.3,9.3,11.3,12.4/rA:35nC3C3NC3NCCB4CCCHHHHHHHHHHHHHHCHHC3HOCHHH/rB:s1;s2;s3;s1s4;s3;s5;s4;s8;s9;s9s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s11;s11;s8;s26;s26;s26;s29;s29;s31;s32;s32;s32;/rC:-2.229,1.0507,.3703;-2.6504,-.2341,.4703;-1.558,-1.0312,.2015;-.4658,-.2773,-.0576;-.8872,1.0026,.0451;-1.5648,-2.4848,.2525;-.0597,2.1756,-.1789;.9814,-.9072,-.4472;2.2425,.0799,-.2233;3.5531,-.5249,.2109;2.7876,.3512,1.1629;-2.7638,1.9868,.4989;-3.6272,-.6448,.7072;-.9232,-2.9002,-.5343;-1.1806,-2.8284,1.223;-2.5965,-2.8337,.119;.7955,2.171,.5064;.3142,2.1852,-1.2103;-.6696,3.0708,-.0073;1.0924,-1.858,.3364;2.3741,.9155,-.9254;3.5723,-1.6018,.4008;4.4842,-.126,-.2025;3.2099,1.3344,1.3966;2.2838,-.1285,2.0084;.8921,-1.4602,-2.0225;1.3921,-.735,-2.6865;-.16,-1.5154,-2.3831;1.5296,-2.7825,-2.2029;2.2145,-3.0238,-3.0303;.8116,-3.8399,-1.7196;1.5056,-5.0503,-1.6372;.8054,-5.8178,-1.2799;1.8951,-5.3623,-2.6252;2.3558,-4.9818,-.9357; chk=67_OlefOMe_opt.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 12 12 14 12 14 12 12 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 2 0 0 3 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 4.5500000 3.6000000 4.5500000 3.6000000 3.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "67_OlefOMe_opt.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 840 A 745 A 745 1105 840 57 56 1019.3324273239 35 35 35 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 -0.0279591493 0.000000 1.355769 0.000000 2.193844 1.378746 0.000000 2.248465 2.247883 1.352201 0.000000 1.381485 2.195198 2.147273 1.351406 0.000000 3.599286 2.508349 1.454546 2.485411 3.558708 0.000000 2.504636 3.597200 3.559980 2.489275 1.452925 4.916454 0.000000 3.848175 3.805876 2.623875 1.625710 2.716898 3.075973 3.264943 0.000000 4.613975 4.951695 3.982237 2.736691 3.273878 4.615097 3.113529 1.616992 0.000000 5.995045 6.215705 5.136116 4.035438 4.698629 5.480510 4.527357 2.681949 1.507328 0.000000 5.126798 5.513097 4.660435 3.531175 3.895927 5.274031 3.638152 2.727324 1.514019 1.503224 0.000000 1.085790 2.223963 3.263573 3.273681 2.167109 4.636164 2.794216 4.826744 5.405647 6.804068 5.825370 0.000000 2.223305 1.085810 2.164825 3.273283 3.264935 2.801012 4.633275 4.758190 5.986931 7.198399 6.507646 2.777458 0.000000 4.258254 3.331720 2.106530 2.704824 3.945732 1.096920 5.161006 2.758097 4.358762 5.121992 5.217495 5.323362 3.733522 0.000000 4.107761 3.075332 2.101408 2.942645 4.018752 1.098861 5.316243 3.339860 4.718778 5.360807 5.085297 5.120308 3.319640 1.777485 0.000000 3.909810 2.623807 2.081906 3.332630 4.200528 1.097239 5.622966 4.102843 5.658742 6.569367 6.342082 4.838359 2.489850 1.797527 1.795440 0.000000 3.228194 4.202348 3.985722 2.811246 2.099875 5.226117 1.095914 3.227921 2.645587 3.867770 2.776922 3.564100 5.246828 5.454733 5.423345 6.058286 0.000000 3.202044 4.179154 3.980331 2.828537 2.101829 5.242049 1.097077 3.254282 3.020725 4.455880 3.887590 3.526309 5.217238 5.277190 5.769843 5.952137 1.782980 0.000000 2.579760 3.882464 4.202251 3.354623 2.080228 5.633251 1.096663 4.329386 4.179956 5.550426 4.551651 2.411879 4.802445 5.999521 6.047735 6.212221 1.794390 1.788648 0.000000 4.415149 4.082124 2.779664 2.254301 3.490982 2.731445 4.226483 1.237023 2.321859 2.801400 2.904726 5.447928 4.887120 2.430429 2.625718 3.821959 4.043529 4.398289 5.245520 0.000000 4.783915 5.339923 4.530000 3.200114 3.403770 5.335227 2.840516 2.343197 1.099365 2.180809 2.202347 5.438288 6.412116 5.058128 5.591802 6.313014 2.473573 2.436511 3.840850 3.305599 0.000000 6.378993 6.371583 5.165753 4.274383 5.176542 5.214528 5.272214 2.813193 2.232903 1.093693 2.238462 7.282467 7.269239 4.771754 4.976977 6.296884 4.685717 5.248990 6.323978 2.493884 3.087248 0.000000 6.839573 7.167039 6.122960 4.954402 5.494274 6.508572 5.093605 3.597176 2.251272 1.094069 2.229424 7.582216 8.178692 6.086570 6.436214 7.587573 4.402887 4.873002 6.067834 3.846340 2.461646 1.836727 0.000000 5.542183 6.136890 5.455023 4.268844 4.327039 6.220393 3.725637 3.659323 2.265816 2.231709 1.095270 6.075977 7.151124 6.224375 6.052731 7.260832 2.705909 3.988146 4.476215 3.974833 2.503178 3.121572 2.512706 0.000000 4.943609 5.169461 4.340401 3.442469 3.897345 4.842220 3.947812 2.886569 2.241711 2.235828 1.094879 5.677317 6.074505 4.942912 4.461885 5.891110 3.123893 4.426313 4.797981 2.684435 3.115282 2.532800 3.119225 1.836269 0.000000 4.666003 4.501843 3.336687 2.665353 3.675108 3.501762 4.186166 1.671989 2.726258 3.597778 4.125649 5.621878 5.342288 2.753904 4.086778 4.317794 4.426127 3.779174 5.198987 2.400589 3.007287 3.616052 4.242124 4.987238 4.467480 0.000000 5.064142 5.153426 4.139019 3.251530 3.959343 4.521395 4.107040 2.283184 2.730316 3.620645 4.236164 5.901478 6.059568 3.831529 5.126907 5.308899 4.358440 3.445104 5.090475 3.238596 2.605767 3.877577 4.012738 4.925333 4.817125 1.103014 0.000000 4.294997 3.998183 2.978110 2.652253 3.572871 3.140044 4.300271 2.328208 3.602981 4.636505 4.974605 5.229882 4.725359 2.432749 3.971102 3.732985 4.780386 3.910810 5.190098 3.013539 3.802077 4.656963 5.315443 5.810683 5.213510 1.113543 1.763533 0.000000 5.953294 5.577840 4.287359 3.854857 5.022095 3.961447 5.586178 2.626757 3.552511 3.875341 4.767758 6.962731 6.295253 2.968907 4.368536 4.734825 5.693576 5.209604 6.627036 2.737485 4.002546 3.513699 4.448436 5.720943 5.034644 1.478986 2.108247 2.119559 0.000000 6.921754 6.610877 5.352282 4.854310 5.940614 5.034938 6.351122 3.559921 4.184844 4.306028 5.413113 7.895945 7.331677 4.011313 5.445659 5.753274 6.442704 5.835859 7.389219 3.735293 4.469249 3.954453 4.641672 6.291447 5.811668 2.282396 2.456234 2.886609 1.100855 0.000000 6.126286 5.457401 4.146661 4.133577 5.426829 3.372386 6.270569 3.201354 4.432934 4.715078 5.456981 7.187274 5.983381 2.301689 3.694700 4.001047 6.409911 6.067011 7.272121 2.869444 5.068144 4.138379 5.438980 6.498924 5.462552 2.400334 3.303377 2.605352 1.366487 2.086157 0.000000 7.429597 6.701430 5.377671 5.400259 6.722574 4.424910 7.535945 4.342331 5.372192 5.299730 6.217725 8.503622 7.158846 3.426127 4.509196 4.982422 7.566141 7.345278 8.563826 3.775744 6.070529 4.507396 5.931202 7.271371 6.174116 3.662467 4.442415 3.978160 2.337414 2.559231 1.397573 0.000000 7.688116 6.795857 5.540034 5.814415 7.151143 4.367490 8.115170 4.983817 6.161509 6.147163 6.924824 8.764475 7.096186 3.472267 4.375502 4.736538 8.186124 8.018343 9.099561 4.286581 6.922717 5.315551 6.862311 8.006217 6.735477 4.421342 5.306363 4.545320 3.254196 3.585513 2.026174 1.098670 0.000000 8.191976 7.519488 6.218785 6.166378 7.442072 5.341602 8.162508 5.042495 5.958799 5.847513 6.913078 9.245333 7.990964 4.286878 5.539826 5.839497 8.232113 7.840010 9.195007 4.657854 6.521472 5.109893 6.323917 7.921479 7.001010 4.073820 4.654925 4.368165 2.639599 2.394680 2.076494 1.106955 1.790274 0.000000 7.688708 7.041220 5.676067 5.555565 6.876895 4.797639 7.591815 4.327758 5.112779 4.755235 5.747273 8.765253 7.569905 3.904587 4.669313 5.500128 7.461678 7.457104 8.652047 3.601670 5.897303 3.832790 5.352244 6.786984 5.676869 3.965508 4.693472 4.521036 2.669356 2.870674 2.074251 1.104376 1.794730 1.792097 0.000000 C11H20BN2O(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 0 186.94150000000002 AuxInfo=1/0/N:6,7,32,10,11,26,2,1,29,9,4,8,3,5,31/E:(1,2)(4,5)(7,8)(13,14)/CRV:7.3,8.3,9.3,11.3,12.4/rA:35nC3C3NC3NCCB4CCCHHHHHHHHHHHHHHCHHC3HOCHHH/rB:s1;s2;s3;s1s4;s3;s5;s4;s8;s9;s9s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s11;s11;s8;s26;s26;s26;s29;s29;s31;s32;s32;s32;/rC:-3.1491,-1.2861,-.1556;-2.3201,-2.2398,.3357;-1.0703,-1.6659,.4337;-1.0997,-.3782,.0219;-2.3815,-.1527,-.3421;.1056,-2.3355,.9673;-2.8898,1.097,-.8813;.2165,.5749,-.0222;-.0864,2.163,-.0454;.8735,3.0825,.6653;-.516,2.8963,1.2077;-4.2091,-1.3165,-.389;-2.5122,-3.2698,.6206;1.0042,-2.0317,.4164;.2449,-2.0652,2.0232;-.0403,-3.4194,.8795;-2.7172,1.913,-.1704;-2.3836,1.3372,-1.8246;-3.965,.9854,-1.0663;.7909,.3076,1.0402;-.4808,2.5992,-.9743;1.7056,2.6218,1.2053;1.1126,4.0505,.215;-1.2069,3.7427,1.1308;-.634,2.3081,2.1236;1.1512,.0976,-1.3239;1.0054,.8118,-2.1517;.8294,-.8902,-1.7248;2.5934,.0362,-1.0021;3.3823,.4546,-1.6459;2.9715,-1.0398,-.2494;4.2609,-.9757,.286;4.4504,-1.9143,.8246;5.0245,-.8654,-.5078;4.3656,-.1289,.9872; 0.7066511 0.4520505 0.3156866 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= 836 836 836 836 836 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -640.402073878524 -640.563822877251 -0.161748998727 -640.731383468187 -0.167560590936 -640.731639800456 -0.000256332269 -640.731693452475 -0.000053652019 -640.731701683156 -0.000008230680 -640.731702208849 -0.000000525693 -640.731702320792 -0.000000111944 -640.731702340910 -0.000000020118 -640.731702344959 -0.000000004049 -640.731702345620 -0.000000000662 -640.731702345697 -0.000000000076 -640.731702345705 -0.000000000008 -640.731702346 13 0.7545 6.370725654719e+02 -3.528250621360e+03 1.231141885368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571434594 LenY= 1570728154 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. 0.7545 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 C C N C N C C B C C C H H H H H H H H H H H H H H C H H C H O C H H H 13 13 14 13 14 13 13 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 13 1 17 13 1 1 1 0.00009 -0.00002 -0.00004 0.00216 0.00177 -0.00008 0.00001 0.02840 -0.00259 0.00131 0.00030 0.00003 -0.00001 0.00002 0.00013 0.00005 0.00002 0.00003 -0.00000 -0.00024 0.00007 0.00032 -0.00002 -0.00006 -0.00003 -0.00995 0.00025 0.02143 0.12767 -0.00532 0.01896 0.00872 -0.00042 0.00147 0.00098 0.09896 -0.02393 -0.01354 2.43297 0.57276 -0.08670 0.01392 40.73900 -2.91138 1.47800 0.33225 0.13444 -0.03975 0.10260 0.58952 0.24397 0.08556 0.11902 -0.00119 -1.09129 0.30155 1.43729 -0.10016 -0.29027 -0.13045 -11.18030 1.10460 95.80375 143.52621 -23.77642 -11.49424 9.80372 -1.85961 6.57441 4.38827 0.03531 -0.00854 -0.00483 0.86814 0.20438 -0.03094 0.00497 14.53669 -1.03885 0.52739 0.11856 0.04797 -0.01418 0.03661 0.21036 0.08706 0.03053 0.04247 -0.00043 -0.38940 0.10760 0.51286 -0.03574 -0.10357 -0.04655 -3.98941 0.39415 34.18516 51.21372 -8.48402 -4.10143 3.49821 -0.66355 2.34591 1.56584 0.03301 -0.00798 -0.00452 0.81155 0.19105 -0.02892 0.00464 13.58907 -0.97113 0.49301 0.11083 0.04485 -0.01326 0.03422 0.19664 0.08138 0.02854 0.03970 -0.00040 -0.36401 0.10059 0.47943 -0.03341 -0.09682 -0.04351 -3.72935 0.36845 31.95669 47.87519 -7.93096 -3.83407 3.27017 -0.62030 2.19299 1.46377 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 0.001289 0.000729 0.001487 0.001486 0.001281 0.000283 0.001689 0.009552 0.002393 0.001013 0.001391 0.000890 0.000505 0.000207 -0.000175 -0.000109 0.001383 0.001697 0.001041 0.001785 0.001550 -0.002500 -0.001115 0.000347 0.000167 0.007142 0.005806 0.008178 -0.522123 0.002951 -0.241932 0.017584 0.000938 0.010666 0.003580 -0.000204 -0.000505 -0.000724 0.000691 -0.002694 0.000285 -0.000812 -0.012665 0.000597 0.002007 0.000519 -0.000388 -0.000015 0.001785 -0.000439 0.000848 -0.000499 -0.000819 -0.000500 -0.007795 0.000774 0.002301 0.002750 0.000457 -0.000524 -0.016571 -0.005587 -0.002630 0.221165 -0.010410 0.111745 -0.005901 -0.000211 -0.004391 -0.005971 -0.001085 -0.000224 -0.000764 -0.002177 0.001413 -0.000568 -0.000877 0.003113 -0.002990 -0.003020 -0.001910 -0.000502 -0.000490 -0.001992 0.000614 -0.000739 -0.000883 -0.000878 -0.000542 0.006010 -0.002324 0.000200 -0.001634 -0.000804 0.000358 0.009429 -0.000219 -0.005548 0.300957 0.007459 0.130187 -0.011683 -0.000727 -0.006275 0.002391 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 0.000680 0.000933 0.001635 0.003457 0.000705 0.002314 -0.000585 -0.012773 -0.002854 -0.004551 0.000873 0.000277 0.000800 0.004928 0.001289 0.001574 -0.000876 -0.000822 -0.000270 -0.000179 -0.003114 -0.002954 -0.001686 -0.001196 -0.000970 -0.000515 -0.005712 0.007255 0.024042 0.043170 -0.117028 -0.011955 -0.005551 -0.005408 -0.001083 -0.000091 -0.000706 -0.001945 0.001212 0.001875 -0.001773 0.000095 -0.021559 -0.001042 -0.000768 0.000382 -0.000091 -0.000382 -0.003101 -0.001808 -0.000830 -0.000218 0.000648 0.000092 -0.008051 0.000257 -0.001623 -0.000429 -0.000502 -0.001390 0.002127 0.011246 0.007216 0.019693 -0.049292 -0.114898 0.007251 0.005272 0.001829 0.011741 0.000105 0.000052 0.000213 0.004519 0.001379 -0.001956 -0.000022 0.012254 0.001417 0.002235 0.002508 0.000002 -0.000262 -0.004058 -0.001741 -0.001185 0.000100 -0.000195 -0.000011 0.000876 -0.000321 0.005058 0.000933 0.000631 0.000936 0.007744 -0.003179 0.001440 0.795314 0.003756 0.434871 -0.005700 -0.004037 -0.000478 -0.001757 0.0875 -0.1783 0.9801 -0.3495 0.9158 0.1978 0.9328 0.3598 -0.0179 -0.0011 -4.0E-4 0.0016 -0.149 -0.059 0.208 -0.053 -0.021 0.074 -0.05 -0.02 0.07 1 C 13 -0.5185 0.7439 -0.4217 0.0901 0.538 0.8381 0.8503 0.3965 -0.3459 -0.0012 -3.0E-4 0.0015 -0.159 -0.036 0.195 -0.057 -0.013 0.069 -0.053 -0.012 0.065 2 C 13 0.5322 -0.5502 0.6435 0.0059 0.7624 0.647 0.8466 0.3406 -0.409 -0.0026 -5.0E-4 0.0031 -0.099 -0.02 0.119 -0.035 -0.007 0.042 -0.033 -0.007 0.04 3 N 14 0.1772 -0.6318 0.7546 0.7953 -0.3597 -0.4879 0.5797 0.6866 0.4387 -0.0057 -8.0E-4 0.0065 -0.762 -0.11 0.872 -0.272 -0.039 0.311 -0.254 -0.037 0.291 4 C 13 -0.0356 0.9601 -0.2774 0.7529 -0.1568 -0.6391 0.6571 0.2316 0.7173 -0.0031 -5.0E-4 0.0036 -0.12 -0.018 0.138 -0.043 -0.006 0.049 -0.04 -0.006 0.046 5 N 14 -0.2091 0.724 0.6573 0.7661 -0.2965 0.5702 0.6078 0.6228 -0.4927 -0.0022 -0.0019 0.0041 -0.29 -0.259 0.549 -0.103 -0.093 0.196 -0.097 -0.086 0.183 6 C 13 0.2169 0.9762 0.006 -0.0365 0.002 0.9993 0.9755 -0.2169 0.0361 -9.0E-4 -9.0E-4 0.0018 -0.126 -0.118 0.245 -0.045 -0.042 0.087 -0.042 -0.039 0.082 7 C 13 0.1161 0.9152 -0.386 0.6992 0.2007 0.6862 0.7054 -0.3496 -0.6166 -0.0195 -0.0153 0.0347 -3.331 -2.615 5.945 -1.189 -0.933 2.121 -1.111 -0.872 1.983 8 B 11 0.0124 -0.3203 0.9472 0.6284 0.7394 0.2418 0.7778 -0.5923 -0.2104 -0.0035 -0.0014 0.0048 -0.467 -0.183 0.651 -0.167 -0.065 0.232 -0.156 -0.061 0.217 9 C 13 -0.3506 -0.533 0.7701 0.6885 0.4107 0.5978 -0.6349 0.7398 0.2229 -0.0042 -0.0024 0.0066 -0.566 -0.318 0.884 -0.202 -0.113 0.315 -0.189 -0.106 0.295 10 C 13 0.0296 -0.5352 0.8442 0.8201 -0.4699 -0.3266 0.5715 0.702 0.425 -0.0035 7.0E-4 0.0027 -0.468 0.099 0.369 -0.167 0.035 0.132 -0.156 0.033 0.123 11 C 13 0.1145 -0.2661 0.9571 -0.1771 0.9425 0.2832 0.9775 0.202 -0.0608 -5.0E-4 -4.0E-4 0.001 -0.274 -0.235 0.508 -0.098 -0.084 0.181 -0.091 -0.078 0.17 12 H 1 0.4433 -0.208 0.8719 -0.4386 0.7979 0.4134 0.7817 0.5657 -0.2625 -6.0E-4 -6.0E-4 0.0012 -0.331 -0.315 0.646 -0.118 -0.112 0.231 -0.111 -0.105 0.216 13 H 1 -0.0344 0.5561 0.8304 0.8168 -0.4631 0.3439 0.5758 0.6902 -0.4383 -0.0046 -0.0039 0.0085 -2.444 -2.077 4.521 -0.872 -0.741 1.613 -0.815 -0.693 1.508 14 H 1 0.1947 0.7112 0.6755 0.8211 -0.4949 0.2844 -0.5366 -0.4993 0.6803 -0.0017 -0.0016 0.0033 -0.928 -0.842 1.77 -0.331 -0.3 0.632 -0.31 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-640.7317023 S2=0.75445 S2-1=0. S2A=0.750015 RMSD=7.188e-09 Dipole=-2.0651566,0.809691,0.3618833 Quadrupole=-0.4272383,7.8603271,-7.4330888,-3.105859,-5.141878,-0.3735385 PG=C01 [X(C11H20B1N2O1)] 0 -2.229002088 1.0506871194 0.3703306239 0 -2.6503764829 -0.2340576728 0.4702495968 0 -1.5579874924 -1.0311853692 0.2015225962 0 -0.465771513 -0.2772804502 -0.0575885578 0 -0.8872070802 1.0026201383 0.045096592 0 -1.564794946 -2.4848206123 0.2525439244 0 -0.0596706337 2.1756473726 -0.1789132386 0 0.9814144419 -0.9072149269 -0.4471617212 0 2.2424528004 0.0798599704 -0.2232648341 0 3.5531033362 -0.5248792338 0.2109293778 0 2.7876346755 0.3512062551 1.1628816321 0 -2.7638383728 1.9868242946 0.4989238201 0 -3.6271690841 -0.6448226029 0.7071710752 0 -0.9232149059 -2.9001771439 -0.5342778638 0 -1.1805702204 -2.8284135487 1.2230132663 0 -2.5964912457 -2.8336949655 0.1190450569 0 0.7954905939 2.1710239476 0.5064372609 0 0.3141670631 2.1851578254 -1.2102876228 0 -0.6695651019 3.0707683361 -0.0072807654 0 1.0924330423 -1.857999244 0.3363629107 0 2.3741115171 0.9154905508 -0.9253982592 0 3.5722859943 -1.6017986751 0.4007740241 0 4.4841983447 -0.1259835752 -0.2025103175 0 3.2099320795 1.3343853846 1.3966337716 0 2.2838313016 -0.1284929097 2.0083589202 0 0.8921147226 -1.4601644019 -2.0225410237 0 1.3921206917 -0.7350434017 -2.686493305 0 -0.1599894729 -1.515399049 -2.38310062 0 1.52956112 -2.7824797383 -2.2029438009 0 2.2145251857 -3.0238335344 -3.03026081 0 0.8116475696 -3.839938955 -1.719551778 0 1.5055711913 -5.0502693155 -1.637204801 0 0.8053947557 -5.8178215925 -1.2798653224 0 1.8951389922 -5.3623046645 -2.6252431043 0 2.3557537806 -4.9817744618 -0.9356742535