Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 53 54 301 (5D, 7F) def2SVP 99 99 C1[X(C10H21BN3)] C1[X(C10H21BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 172.93809999999993 0 2 AuxInfo=1/0/N:27,31,2,4,1,5,3,8,35,11;13,16,20,12/E:(1,2)(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:35nC3C3C3C3C3HHB4HHNNC3HHCHHHCHHHHHHCHHHCHHHN/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s8;s2;s1;;s27;s27;s27;;s31;s31;s31;s3s27s31;/rC:1.2385,-.9874,-1.1945;-.1149,-.695,-1.1092;-.8085,-.9453,.0768;-.0691,-1.4941,1.1326;1.2802,-1.759,.977;-.5447,-1.7133,2.0909;1.8927,-2.1789,1.7759;3.5236,-1.6915,-.2664;3.8102,-2.6221,.4773;3.7785,-1.9108,-1.4443;1.9269,-1.5009,-.1693;.5322,2.7084,.1438;.1576,2.6408,-1.1834;-.7074,3.2457,-1.4708;.9671,2.5277,-1.9087;1.7246,2.0246,.5822;2.4611,1.9797,-.2306;2.1811,2.5597,1.43;1.5183,.9886,.9117;-.4952,2.8503,1.1418;-.0731,3.2776,2.0645;-1.2834,3.5263,.7803;-.9665,1.8796,1.4022;3.9981,-.6247,.1215;-.6063,-.2492,-1.9723;1.8176,-.7981,-2.0992;-3.0722,-1.996,.2339;-2.7148,-2.6902,1.0086;-4.1424,-1.8107,.4099;-2.9685,-2.4968,-.7414;-2.8542,.3118,-.7747;-3.8829,.5898,-.5028;-2.2464,1.2272,-.8314;-2.8918,-.1317,-1.7823;-2.2903,-.6743,.246; /usr/local/CompChem/Gaussian/g16/g16 Output=102_TMA_p.log chk=102_TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 0 0 0 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 5 8 8 8 8 11 12 12 12 13 13 14 16 16 16 20 20 20 23 27 27 27 27 31 31 31 31 2 11 26 3 25 4 35 5 6 7 11 19 9 10 11 24 19 13 16 20 14 15 33 17 18 19 21 22 23 33 28 29 30 35 32 33 34 35 1.3872 1.3374 1.0907 1.3965 1.0887 1.4009 1.5159 1.3838 1.0921 1.0907 1.3413 2.7586 1.2252 1.225 1.6109 1.2303 2.7446 1.3807 1.4428 1.4393 1.0939 1.0928 2.6176 1.0978 1.1015 1.1065 1.101 1.0995 1.11 2.6557 1.0999 1.1003 1.1012 1.5357 1.0997 1.1003 1.1016 1.5271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 11 1 1 3 2 2 4 3 3 5 4 4 4 7 7 9 9 9 10 10 11 1 1 1 5 8 13 13 16 12 12 14 13 12 12 12 17 17 18 5 11 12 12 12 21 21 22 20 28 28 28 29 29 30 32 32 32 33 33 34 14 23 3 3 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 12 12 12 13 13 13 14 16 16 16 16 16 16 19 19 20 20 20 20 20 20 23 27 27 27 27 27 27 31 31 31 31 31 31 33 33 35 35 35 11 26 26 3 25 25 4 35 35 5 6 6 7 11 19 11 19 10 11 24 11 24 24 5 8 19 8 19 16 20 20 14 15 15 33 17 18 19 18 19 19 16 16 21 22 23 22 23 23 33 29 30 35 30 35 35 33 34 35 34 35 35 23 31 27 31 31 122.4094 122.1729 115.4102 119.9335 118.5478 121.5019 116.6224 123.2469 120.1221 120.3241 120.6686 119.0061 122.6099 121.9661 84.0417 115.4203 110.6304 113.519 106.5693 112.1472 106.5833 112.2127 105.1092 118.7382 120.6278 82.9384 120.4414 106.1815 119.5457 118.5317 115.2148 116.1051 116.2379 117.9403 88.5272 110.4201 110.2512 112.3359 108.1625 107.8942 107.633 162.8688 134.7612 110.2237 110.1432 112.3049 108.1651 107.7908 108.0838 102.8326 108.0435 107.8231 111.851 108.052 110.4237 110.5154 108.6111 107.2177 110.0838 107.8593 111.572 111.3471 74.4938 115.2955 110.0577 113.6897 111.2503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 14 14 33 33 31 31 23 23 -1 -2 189.7893 estimate D2E/DX2|estimate D2E/DX2 187.0047 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 26 26 2 2 2 26 26 26 1 1 25 25 2 2 35 35 2 2 4 4 3 3 3 6 6 6 4 4 7 7 4 7 9 9 9 10 10 10 24 24 24 1 8 16 16 20 20 13 13 13 20 20 20 13 13 13 16 16 16 12 15 13 12 12 17 17 18 18 12 21 22 20 20 28 28 29 29 30 30 32 34 35 32 32 33 33 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 16 16 16 16 16 16 20 20 20 23 23 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 2 2 2 2 11 11 11 11 11 11 3 3 3 3 4 4 4 4 35 35 35 35 5 5 5 5 5 5 11 11 11 11 19 19 11 11 11 11 11 11 11 11 11 19 19 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 14 14 33 19 19 19 19 19 19 23 23 23 33 33 35 35 35 35 35 35 33 33 33 35 35 35 35 35 35 3 25 3 25 5 8 19 5 8 19 4 35 4 35 5 6 5 6 27 31 27 31 7 11 19 7 11 19 1 8 1 8 16 16 1 5 19 1 5 19 1 5 19 16 16 14 15 14 15 17 18 19 17 18 19 21 22 23 21 22 23 33 33 23 5 11 5 11 5 11 33 33 33 14 31 3 31 3 31 3 31 23 23 23 3 27 3 27 3 27 -0.4482 178.088 -179.4099 -0.8737 0.9239 -174.0551 -69.4003 179.9509 4.9719 109.6267 -0.1266 -179.0594 -178.6185 2.4487 0.2106 179.8092 179.1787 -1.2226 105.6819 -19.8774 -73.2151 161.2257 179.5449 0.2695 68.8264 -0.0604 -179.3357 -110.7788 -0.8319 174.1568 179.844 -5.1674 -117.5119 119.8264 -152.5657 32.5411 116.1142 -31.031 154.0757 -122.3511 88.2426 -86.6507 -3.0775 -54.9069 64.9994 -175.1395 -29.73 34.9148 -179.6758 30.3219 149.7866 -90.1703 -178.7782 -59.3135 60.7297 -157.8397 -38.5639 81.9564 50.949 170.2248 -69.2548 -88.3248 126.8731 60.5871 99.4423 104.6073 -22.498 -17.3329 -139.0068 -133.8417 -67.3312 171.0647 54.3718 11.1216 -175.8831 56.6318 -176.4327 176.9912 -56.0733 -63.5108 63.4247 92.9703 -151.1392 -28.5481 -170.8927 64.1844 -50.2319 -175.1548 70.3381 -54.5848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 301 A 497 315 924.8500501588 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 46 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00033 0.00059 0.00121 0.00150 0.00203 0.00279 0.00379 0.00457 0.00736 0.01016 0.01317 0.01581 0.01703 0.01823 0.01939 0.02087 0.02226 0.02293 0.02376 0.02585 0.02758 0.02955 0.03396 0.03712 0.03951 0.05121 0.05416 0.05792 0.06199 0.06246 0.06329 0.06822 0.06937 0.07253 0.07458 0.08638 0.08947 0.09446 0.09942 0.10982 0.11343 0.11631 0.11932 0.12425 0.13158 0.14126 0.14872 0.15540 0.15842 0.15939 0.15954 0.15979 0.16036 0.16098 0.16240 0.16384 0.16513 0.17014 0.20492 0.20764 0.22575 0.22718 0.22912 0.22926 0.23461 0.23904 0.25252 0.30883 0.31274 0.31921 0.32419 0.32894 0.33254 0.33469 0.33560 0.33566 0.33693 0.33711 0.33764 0.33838 0.33948 0.34141 0.34477 0.34726 0.34756 0.35062 0.35094 0.36086 0.37677 0.40530 0.40875 0.42717 0.45370 0.46287 0.47803 0.53732 0.55008 0.61380 -1.63053836e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.60143 2.53809 2.06169 2.67742 2.05417 2.67452 2.56797 2.60937 2.05615 2.06166 2.53081 5.27980 2.31843 2.31883 3.04132 2.32681 5.22718 2.60747 2.72808 2.71999 2.06845 2.06495 4.86703 2.07433 2.08173 2.08884 2.07995 2.07869 2.09542 5.94961 2.08613 2.07081 2.08516 2.73377 2.07152 2.08391 2.08666 2.74044 2.15185 2.12027 2.01100 2.09302 2.06684 2.12311 2.02153 2.13043 2.13123 2.09357 2.12648 2.06309 2.12077 2.15006 1.41912 2.01231 2.00501 1.97352 1.86051 1.95716 1.86069 1.95426 1.84771 2.05564 2.10461 1.37914 2.12007 1.91179 2.09498 2.06849 2.01869 2.02259 2.02809 2.05517 1.41545 1.92276 1.92203 1.96530 1.88713 1.88427 1.88006 3.00306 2.53065 1.92305 1.92097 1.95829 1.88721 1.88649 1.88592 1.75252 1.87985 1.88651 1.95173 1.88217 1.90818 1.95271 1.88615 1.88619 1.90628 1.90143 1.92694 1.95516 1.16163 1.63276 2.09302 2.09349 2.09556 2.79439 2.89071 -0.00107 3.11894 -3.12952 -0.00951 0.02789 -3.03365 -1.17798 -3.12609 0.09555 1.95122 -0.02793 3.11278 3.13596 -0.00652 0.03084 -3.12157 -3.10987 0.02090 3.06353 -0.02738 -0.07900 3.11328 3.12638 -0.00511 1.13807 -0.00478 -3.13627 -1.99309 -0.02472 3.03607 3.12640 -0.09600 -1.72597 2.44898 -2.77347 0.45117 1.96397 -0.66085 2.56379 -2.20660 1.42280 -1.63575 -0.12295 -0.89407 1.17865 -3.00551 -0.48086 0.62381 -3.13473 0.50699 2.58703 -1.59751 -3.10903 -1.02899 1.06965 -2.77603 -0.69637 1.40432 0.83243 2.91209 -1.27040 -1.84835 1.92006 1.17709 1.51396 1.92071 -0.61250 -0.20575 -2.64657 -2.23982 -0.93994 -3.06382 1.18095 -0.03590 -2.92661 1.09936 -2.09298 -3.10357 -0.01272 -1.01980 2.07105 1.54024 -2.69760 -0.54363 -3.00635 0.18600 -0.93472 2.25764 1.18775 -1.90308 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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0.00002 -0.00014 -0.00013 -0.00007 -0.00015 0.00010 0.00002 -0.00002 0.00001 -0.00001 -0.00017 -0.00014 -0.00016 0.00001 0.00002 0.00002 0.00016 0.00017 0.00017 -0.00020 -0.00013 -0.00004 0.00029 0.00032 0.00029 0.00033 0.00027 0.00031 -0.00004 -0.00004 -0.00004 0.00004 0.00003 -0.00005 0.00021 -0.00004 0.00021 -0.00005 0.00020 0.00030 0.00029 0.00029 -0.00011 -0.00036 -0.00010 -0.00035 -0.00010 -0.00035 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00060 0.00000 -0.00000 -0.00001 0.00000 -0.00060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00106 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00009 -0.00000 -0.00007 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00011 -0.00005 -0.00015 0.00000 -0.00000 -0.00002 -0.00002 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0.00020 0.00019 0.00019 -0.00010 -0.00029 -0.00009 -0.00028 -0.00009 -0.00028 2.60144 2.53808 2.06169 2.67741 2.05417 2.67453 2.56796 2.60936 2.05615 2.06166 2.53082 5.27919 2.31843 2.31882 3.04131 2.32681 5.22659 2.60747 2.72809 2.71999 2.06845 2.06495 4.86731 2.07433 2.08173 2.08883 2.07996 2.07868 2.09542 5.95067 2.08614 2.07081 2.08516 2.73377 2.07151 2.08391 2.08666 2.74045 2.15185 2.12027 2.01100 2.09302 2.06684 2.12311 2.02153 2.13043 2.13123 2.09356 2.12647 2.06310 2.12078 2.15006 1.41921 2.01231 2.00494 1.97353 1.86051 1.95715 1.86069 1.95426 1.84771 2.05565 2.10464 1.37925 2.12003 1.91164 2.09498 2.06849 2.01867 2.02258 2.02808 2.05515 1.41545 1.92277 1.92203 1.96528 1.88713 1.88427 1.88006 3.00297 2.53048 1.92305 1.92097 1.95829 1.88721 1.88648 1.88592 1.75242 1.87985 1.88651 1.95173 1.88216 1.90818 1.95270 1.88615 1.88618 1.90629 1.90143 1.92694 1.95516 1.16147 1.63286 2.09303 2.09348 2.09557 2.79433 2.89081 -0.00106 3.11892 -3.12951 -0.00953 0.02790 -3.03356 -1.17800 -3.12609 0.09564 1.95120 -0.02795 3.11277 3.13597 -0.00649 0.03085 -3.12156 -3.10987 0.02091 3.06367 -0.02742 -0.07885 3.11324 3.12640 -0.00510 1.13812 -0.00477 -3.13627 -1.99306 -0.02474 3.03597 3.12637 -0.09610 -1.72642 2.44848 -2.77292 0.45180 1.96446 -0.66029 2.56444 -2.20609 1.42337 -1.63509 -0.12244 -0.89416 1.17864 -3.00554 -0.48096 0.62384 -3.13477 0.50694 2.58700 -1.59756 -3.10913 -1.02907 1.06955 -2.77595 -0.69628 1.40441 0.83257 2.91223 -1.27026 -1.84856 1.91992 1.17707 1.51462 1.92093 -0.61185 -0.20554 -2.64593 -2.23961 -0.93996 -3.06384 1.18093 -0.03590 -2.92671 1.09928 -2.09287 -3.10363 -0.01260 -1.01987 2.07116 1.54044 -2.69740 -0.54343 -3.00645 0.18571 -0.93481 2.25736 1.18766 -1.90336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001812 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.107210e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 5 8 8 8 8 11 12 12 12 13 13 14 16 16 16 20 20 20 23 27 27 27 27 31 31 31 31 2 11 26 3 25 4 35 5 6 7 11 19 9 10 11 24 19 13 16 20 14 15 33 17 18 19 21 22 23 33 28 29 30 35 32 33 34 35 1.3766 1.3431 1.091 1.4168 1.087 1.4153 1.3589 1.3808 1.0881 1.091 1.3392 2.7939 1.2269 1.2271 1.6094 1.2313 2.7661 1.3798 1.4436 1.4394 1.0946 1.0927 2.5755 1.0977 1.1016 1.1054 1.1007 1.1 1.1088 3.1484 1.1039 1.0958 1.1034 1.4466 1.0962 1.1028 1.1042 1.4502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 11 1 1 3 2 2 4 3 3 5 4 4 4 7 7 9 9 9 10 10 11 1 1 1 5 8 13 13 16 12 12 14 13 12 12 12 17 17 18 5 11 12 12 12 21 21 22 20 28 28 28 29 29 30 32 32 32 33 33 34 14 23 3 3 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 12 12 12 13 13 13 14 16 16 16 16 16 16 19 19 20 20 20 20 20 20 23 27 27 27 27 27 27 31 31 31 31 31 31 33 33 35 35 35 11 26 26 3 25 25 4 35 35 5 6 6 7 11 19 11 19 10 11 24 11 24 24 5 8 19 8 19 16 20 20 14 15 15 33 17 18 19 18 19 19 16 16 21 22 23 22 23 23 33 29 30 35 30 35 35 33 34 35 34 35 35 23 31 27 31 31 123.2918 121.4825 115.2219 119.9213 118.4214 121.6454 115.8251 122.0647 122.1103 119.9524 121.8381 118.2066 121.5114 123.1894 81.3096 115.2969 114.8786 113.0744 106.5993 112.1372 106.6094 111.9706 105.8662 117.7798 120.585 79.0191 121.4712 109.5377 120.0335 118.516 115.6622 115.8861 116.2011 117.7523 81.0994 110.1658 110.1243 112.6033 108.1245 107.9605 107.7198 172.0625 144.9954 110.1826 110.0633 112.2017 108.1291 108.0877 108.0555 100.4118 107.7075 108.0891 111.8257 107.8404 109.3308 111.8818 108.0683 108.0706 109.2219 108.944 110.4058 112.0226 66.5565 93.5501 119.9213 119.9482 120.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 14 33 31 23 -1 160.1066 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 26 26 2 2 2 26 26 26 1 1 25 25 2 2 35 35 2 2 4 4 3 3 3 6 6 6 4 4 7 7 4 7 9 9 9 10 10 10 24 24 24 1 8 16 16 20 20 13 13 13 20 20 20 13 13 13 16 16 16 12 15 13 12 12 17 17 18 18 12 21 22 20 20 28 28 29 29 30 30 32 34 35 32 32 33 33 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 16 16 16 16 16 16 20 20 20 23 23 27 27 27 27 27 27 31 31 31 31 31 31 31 31 2 2 2 2 11 11 11 11 11 11 3 3 3 3 4 4 4 4 35 35 35 35 5 5 5 5 5 5 11 11 11 11 19 19 11 11 11 11 11 11 11 11 11 19 19 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 14 14 33 19 19 19 19 19 19 23 23 23 33 33 35 35 35 35 35 35 33 33 33 35 35 35 35 35 3 25 3 25 5 8 19 5 8 19 4 35 4 35 5 6 5 6 27 31 27 31 7 11 19 7 11 19 1 8 1 8 16 16 1 5 19 1 5 19 1 5 19 16 16 14 15 14 15 17 18 19 17 18 19 21 22 23 21 22 23 33 33 23 5 11 5 11 5 11 33 33 33 14 31 3 31 3 31 3 31 23 23 23 3 27 3 27 3 -0.0612 178.7021 -179.3084 -0.5451 1.5978 -173.8155 -67.4935 -179.1118 5.4748 111.7968 -1.6005 178.3491 179.6771 -0.3733 1.7671 -178.8529 -178.1825 1.1975 175.5272 -1.5686 -4.5264 178.3778 179.1284 -0.2927 65.2067 -0.2738 -179.695 -114.1956 -1.4165 173.9538 179.1293 -5.5003 -98.8905 140.3162 -158.9082 25.8501 112.527 -37.8641 146.8942 -126.4289 81.5202 -93.7215 -7.0446 -51.2267 67.5317 -172.2029 -27.5513 35.7416 -179.6067 29.0482 148.2257 -91.5308 -178.1343 -58.9568 61.2867 -159.0546 -39.899 80.4617 47.695 166.8506 -72.7887 -105.9028 110.0115 67.4422 86.7435 110.0485 -35.0936 -11.7886 -151.6373 -128.3324 -53.8545 -175.5439 67.6636 -2.0572 -167.6825 62.9886 -119.9191 -177.8212 -0.7289 -58.43 118.6623 88.2494 -154.5609 -31.1475 -172.2514 10.6571 -53.5554 129.353 68.0533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0278977017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.93809999999993 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AuxInfo=1/0/N:27,31,2,4,1,5,3,8,35,11;13,16,20,12/E:(1,2)(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:35nC3C3C3C3C3HHB4HHNNC3HHCHHHCHHHHHHCHHHCHHHN/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s8;s2;s1;;s27;s27;s27;;s31;s31;s31;s3s27s31;/rC:1.4585,-.9985,-1.3544;.1211,-.6747,-1.393;-.7127,-.9825,-.2896;-.0867,-1.6531,.7881;1.2644,-1.9328,.7345;-.6391,-1.9525,1.6764;1.7756,-2.4358,1.5566;3.6348,-1.8201,-.267;3.8458,-2.7296,.529;3.9802,-2.0935,-1.4123;2.0404,-1.6043,-.3064;.2165,2.5652,.3616;-.1785,2.7347,-.9495;-1.0887,3.3231,-1.1021;.6228,2.8369,-1.6854;1.489,1.9518,.6594;2.2024,2.1474,-.1516;1.9038,2.3717,1.5895;1.4126,.8567,.7894;-.7985,2.4168,1.3713;-.3873,2.6628,2.3622;-1.6354,3.1012,1.1685;-1.201,1.3844,1.4123;4.11,-.7501,.1144;-.2628,-.1656,-2.2734;2.1258,-.7633,-2.1849;-2.8616,-1.0747,.8393;-2.5299,-.6303,1.7938;-3.8936,-.7516,.662;-2.8662,-2.172,.9555;-2.6165,.065,-1.383;-3.6406,.3591,-1.1253;-2.0407,.9813,-1.5951;-2.6574,-.5524,-2.2976;-2.031,-.6533,-.2676; 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3.319094 3.595800 4.175392 2.631621 3.645686 2.435307 2.995888 1.100664 0.000000 5.722337 4.889174 4.433321 5.014606 5.825658 5.175924 6.514929 7.352193 8.028097 8.073422 6.150499 2.089989 2.596782 2.346089 3.648922 3.367822 4.169068 3.638028 3.804227 1.099993 1.781826 0.000000 4.517273 3.722550 2.955880 3.295053 4.188218 3.394122 4.845095 6.039313 6.570748 6.849682 4.732094 2.123082 2.906398 3.177055 3.877104 2.850376 3.822419 3.262800 2.738161 1.108849 1.788534 1.787628 0.000000 3.041315 4.264921 4.845196 4.345238 3.143281 5.141848 3.220344 1.231294 2.039548 2.037726 2.278107 5.119707 5.627321 6.715490 5.316612 3.803524 3.479282 4.097436 3.211403 5.975131 6.076655 6.996669 5.869152 0.000000 2.121585 1.087018 2.192051 3.408254 3.808278 4.351498 4.896764 4.685535 5.595323 4.739315 3.353156 3.824926 3.189235 3.771580 3.185066 4.019073 3.991122 5.104294 3.637720 4.498857 5.431773 4.939931 4.106952 5.016436 0.000000 1.091001 2.157324 3.420153 3.811195 3.260726 4.895717 4.113216 2.659290 3.766824 2.409294 2.059858 4.605331 4.367154 5.310809 3.933188 3.983337 3.551398 4.911567 3.461136 5.595664 6.223340 6.350357 5.349779 3.037051 2.463897 0.000000 4.845763 3.746934 2.429117 2.834999 4.215616 2.531985 4.885802 6.631928 6.915479 7.274411 5.061897 4.790793 4.991052 5.123765 5.815138 5.302764 6.083408 5.928720 4.690644 4.090251 4.734010 4.364663 3.022116 7.016672 4.155621 5.840984 0.000000 5.094503 4.145511 2.786899 2.833132 4.149124 2.310211 4.674760 6.607977 6.830493 7.402718 5.123180 4.450253 4.937419 5.108107 5.836587 4.909675 5.821889 5.358285 4.331679 3.530004 3.969696 3.887820 2.443445 6.849974 4.679510 6.125617 1.103935 0.000000 5.724655 4.510699 3.328169 3.914198 5.292032 3.614293 5.981382 7.660354 7.989236 8.252218 6.072659 5.289967 5.343501 5.251879 6.227769 6.023262 6.799022 6.650159 5.546064 4.485667 5.181020 4.494410 3.517851 8.022265 4.705596 6.658703 1.095823 1.776342 0.000000 5.041428 4.084287 2.757308 2.832492 4.143462 2.351187 4.688020 6.624292 6.748603 7.244670 5.098008 5.683000 5.910041 6.131016 6.651054 6.005032 6.750810 6.618163 5.244922 5.050272 5.612422 5.419114 3.953403 7.169116 4.607542 6.063575 1.103421 1.786796 1.777430 0.000000 4.211607 2.835773 2.432535 3.750415 4.851507 4.164253 5.846959 6.624051 7.295675 6.940910 5.062877 4.161799 3.641288 3.609422 4.274071 4.958447 5.392079 5.881318 4.645483 4.052486 5.073957 4.085527 3.399774 6.939214 2.527033 4.880484 2.509567 3.253229 2.545592 3.245863 0.000000 5.281697 3.910301 3.327247 4.509992 5.724595 4.711928 6.658819 7.643087 8.265733 8.010838 6.066243 4.685613 4.202450 3.911238 4.962833 5.659866 6.187614 6.493148 5.426701 4.306383 5.296615 4.098985 3.666392 7.927093 3.605961 5.969459 2.553885 3.276268 2.119459 3.366900 1.096199 0.000000 4.027631 2.730615 2.706338 4.054332 4.984270 4.612441 6.014534 6.467052 7.275495 6.763019 5.000138 3.381212 2.638004 2.575522 3.247394 4.299210 4.631130 5.256815 4.198478 3.521902 4.606742 3.506610 3.148399 6.614473 2.221766 4.555387 3.290526 3.784388 3.395698 4.138915 1.102756 1.779766 0.000000 4.246026 2.924514 2.828114 4.164234 5.145810 4.671851 6.168741 6.732108 7.417545 6.871334 5.209617 5.004986 4.332113 4.348486 4.756213 5.675078 5.959146 6.668128 5.299067 5.072733 6.099572 5.138817 4.431200 7.187050 2.425729 4.789181 3.186600 4.094115 3.213575 3.639956 1.104214 1.780975 1.796102 0.000000 3.671072 2.428636 1.358909 2.427817 3.674394 2.721143 4.582098 5.784667 6.283461 6.286353 4.181166 3.975631 3.921114 4.170834 4.608033 4.476116 5.077277 5.299246 3.905899 3.691970 4.540312 4.039217 2.768248 6.153599 2.717995 4.578992 1.446648 2.121071 2.084020 2.121358 1.450178 2.086002 2.105768 2.126782 0.000000 C10H21BN3(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 0 172.93809999999993 AuxInfo=1/0/N:27,31,2,4,1,5,3,8,35,11;13,16,20,12/E:(1,2)(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:35nC3C3C3C3C3HHB4HHNNC3HHCHHHCHHHHHHCHHHCHHHN/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s8;s2;s1;;s27;s27;s27;;s31;s31;s31;s3s27s31;/rC:-1.8006,-.1446,1.1884;-.4972,-.5818,1.2596;.1006,-1.2076,.1378;-.7324,-1.3686,-.995;-2.0286,-.8931,-.9707;-.3792,-1.853,-1.903;-2.6881,-.9909,-1.8343;-4.0278,.3885,.0267;-4.6483,-.2137,-.8436;-4.5199,.2613,1.1436;-2.5634,-.2762,.0908;1.215,2.3288,-.2173;1.5765,2.1725,1.1051;2.6516,2.1773,1.3103;.9154,2.6325,1.8436;-.1736,2.5047,-.5709;-.7145,2.992,.2507;-.2593,3.1436,-1.4642;-.6803,1.5474,-.792;2.0461,1.7354,-1.2317;1.8746,2.2295,-2.2001;3.1072,1.8567,-.9687;1.8449,.6522,-1.3575;-3.8481,1.5711,-.2655;.0547,-.4154,2.1812;-2.2825,.3504,2.0328;1.9288,-2.3458,-.9858;1.9277,-1.7285,-1.9011;2.9661,-2.6314,-.7778;1.3595,-3.2679,-1.1937;2.2155,-1.4057,1.3233;3.2516,-1.6817,1.0954;2.2002,-.3407,1.6091;1.8805,-2.0124,2.1829;1.3935,-1.6259,.149; 0.7411654 0.5567005 0.4096583 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= 315 315 315 315 315 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= 315 315 315 315 315 MxSgAt= 35 MxSgA2= 35. 1 0.7539 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 C C C H H B H H N N C H H C H H H C H H H H H H C H H H C H H H N 13 13 13 13 13 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 14 0.00177 0.00697 0.00216 0.00005 0.00113 0.00003 -0.00006 0.00009 -0.00002 -0.00002 -0.00064 0.08937 0.18667 -0.00479 -0.00604 -0.00776 0.00064 0.00211 0.00610 -0.00403 0.00083 0.00156 0.00601 -0.00009 0.00062 -0.00009 0.00140 0.00000 0.00000 -0.00001 0.00767 -0.00001 -0.00020 -0.00005 -0.00033 1.99162 7.83174 2.42310 0.05734 1.27350 0.14884 -0.27222 0.13478 -0.09556 -0.09479 -0.20764 28.87642 209.85751 -21.40195 -26.98843 -8.72658 2.86715 9.41209 27.27362 -4.53472 3.70650 6.95462 26.88516 -0.41002 2.78689 -0.41392 1.57395 0.00017 0.00630 -0.02422 8.62766 -0.02986 -0.90449 -0.21899 -0.10602 0.71066 2.79456 0.86462 0.02046 0.45442 0.05311 -0.09713 0.04809 -0.03410 -0.03382 -0.07409 10.30383 74.88238 -7.63675 -9.63014 -3.11386 1.02307 3.35847 9.73191 -1.61810 1.32257 2.48158 9.59329 -0.14631 0.99443 -0.14770 0.56163 0.00006 0.00225 -0.00864 3.07856 -0.01066 -0.32274 -0.07814 -0.03783 0.66433 2.61239 0.80826 0.01913 0.42479 0.04965 -0.09080 0.04496 -0.03188 -0.03162 -0.06926 9.63214 70.00093 -7.13892 -9.00237 -2.91087 0.95638 3.13954 9.09750 -1.51262 1.23635 2.31981 8.96792 -0.13677 0.92961 -0.13807 0.52501 0.00006 0.00210 -0.00808 2.87788 -0.00996 -0.30171 -0.07305 -0.03536 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 -0.005171 -0.003194 -0.006403 -0.000860 -0.003199 -0.000937 -0.000740 0.000158 0.000000 0.000183 0.000966 -0.191890 -0.179349 0.028914 0.012819 0.009161 0.010620 0.004233 -0.001023 0.001554 -0.005213 0.003150 -0.000638 0.000828 -0.005228 -0.001049 0.000095 -0.000208 0.000395 -0.000075 0.003490 0.003024 0.011090 0.001343 -0.000600 0.010702 0.004288 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-0.000109123 0.000100203 0.000219215 -0.000021032 -0.000237266 0.000101628 -0.000370534 0.000097015 -0.000040547 -0.000044752 0.000101585 -0.000519330 -0.000110838 -0.000434286 -0.000207257 -0.000261760 0.016667269 0.028831601 -0.001462869 0.002448983 0.004691760 0.000932435 0.002200525 0.004344612 0.001176855 -0.000064770 -0.001169463 -0.002792449 0.012877752 -0.026016166 0.018448779 0.001529721 -0.002607764 0.004613390 0.002571130 -0.003041018 0.004201243 -0.000478715 -0.001131914 -0.003356883 0.025440011 -0.015240011 -0.025473994 0.051241807 0.008033557 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7539 0.7539 0.7539 0.7539 0.7539 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 open 1 1 1 -582.150001400554 -582.150001669837 -0.000000269282 -582.150001690126 -0.000000020290 -582.150001690711 -0.000000000585 -582.150001690880 -0.000000000169 -582.150001690888 -0.000000000008 -582.150001691 6 0.7538 5.752759311839e+02 -3.224033326566e+03 1.126956726026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572657376 LenY= 1572557710 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. 0.7538 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C H H B H H N N C H H C H H H C H H H H H H C H H H C H H H N 13 13 13 13 13 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 14 0.00104 0.00490 0.00047 0.00081 0.00018 -0.00002 -0.00000 0.00004 -0.00001 -0.00000 -0.00001 0.08718 0.18993 -0.00402 -0.00602 -0.01021 0.00059 0.00251 0.00621 -0.00353 0.00062 0.00188 0.00597 0.00001 0.00043 -0.00008 0.00182 -0.00001 -0.00000 0.00010 0.01500 -0.00016 -0.00068 0.00015 -0.00040 1.16487 5.50568 0.53304 0.91139 0.20476 -0.09467 -0.01183 0.05340 -0.02640 -0.01830 -0.00391 28.16975 213.51651 -17.95440 -26.91901 -11.47491 2.62760 11.22101 27.77761 -3.97263 2.74921 8.39837 26.70579 0.03176 1.93480 -0.35819 2.04454 -0.03028 -0.00047 0.45167 16.86398 -0.72669 -3.02548 0.66793 -0.12906 0.41566 1.96456 0.19020 0.32521 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0.8316 0.5452 -0.0017 -0.0011 0.0029 -0.917 -0.613 1.53 -0.327 -0.219 0.546 -0.306 -0.205 0.51 28 H 1 0.9218 0.3781 -0.0853 0.1996 -0.2743 0.9407 -0.3323 0.8842 0.3284 -0.0012 -0.001 0.0021 -0.628 -0.51 1.138 -0.224 -0.182 0.406 -0.209 -0.17 0.38 29 H 1 0.9291 0.1189 -0.3503 0.3694 -0.3497 0.861 0.0201 0.9293 0.3688 -9.0E-4 -8.0E-4 0.0016 -0.457 -0.421 0.878 -0.163 -0.15 0.313 -0.152 -0.141 0.293 30 H 1 -0.6975 -0.1555 0.6996 0.71 -0.0175 0.704 -0.0972 0.9877 0.1226 -0.012 -0.0114 0.0234 -1.611 -1.525 3.136 -0.575 -0.544 1.119 -0.537 -0.509 1.046 31 C 13 0.2397 0.1008 0.9656 0.7939 0.5521 -0.2547 -0.5588 0.8276 0.0524 -0.0029 -0.0019 0.0048 -1.552 -1.012 2.564 -0.554 -0.361 0.915 -0.518 -0.337 0.855 32 H 1 0.8824 0.1989 -0.4263 0.3877 0.2058 0.8985 -0.2665 0.9582 -0.1045 -0.013 -0.0112 0.0242 -6.958 -5.967 12.925 -2.483 -2.129 4.612 -2.321 -1.991 4.311 33 H 1 0.9008 0.177 0.3965 -0.4339 0.3331 0.8371 -0.0161 0.9261 -0.3769 -0.0029 -0.0016 0.0046 -1.568 -0.864 2.432 -0.559 -0.308 0.868 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2.14554 2.16662 2.20663 2.22192 2.23086 2.23457 2.24989 2.26875 2.27845 2.28591 2.30463 2.31136 2.33231 2.34481 2.35893 2.36719 2.37581 2.39161 2.40767 2.42258 2.44657 2.46615 2.48618 2.49737 2.50597 2.51682 2.51869 2.53109 2.61448 2.65932 2.66601 2.67815 2.68144 2.68974 2.70585 2.70812 2.72539 2.74715 2.75856 2.76858 2.77459 2.77928 2.79887 2.80410 2.88594 2.89599 2.89869 2.90939 2.93898 2.96838 2.97471 2.98927 2.99860 3.00392 3.01653 3.01852 3.04883 3.08596 3.09402 3.13016 3.13759 3.18328 3.28951 3.29636 3.33709 3.34408 3.48878 3.73341 -14.50035 -14.49233 -14.46498 -10.38223 -10.35984 -10.35900 -10.35678 -10.35051 -10.33533 -10.32527 -10.32457 -10.32231 -10.29842 -6.77020 -1.08754 -1.07002 -1.03019 -0.91609 -0.88310 -0.84415 -0.81416 -0.80307 -0.78903 -0.74696 -0.70379 -0.66399 -0.66042 -0.62293 -0.61243 -0.58880 -0.57344 -0.57158 -0.56169 -0.55315 -0.54671 -0.53861 -0.52468 -0.52005 -0.51631 -0.49680 -0.49014 -0.48120 -0.47407 -0.46499 -0.45925 -0.45492 -0.43455 -0.40983 -0.36768 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1.39000 1.40748 1.41721 1.44210 1.45260 1.51184 1.55018 1.56328 1.56577 1.56747 1.57265 1.58046 1.59150 1.59614 1.60358 1.61571 1.63144 1.63376 1.65465 1.65881 1.69418 1.71464 1.75208 1.76796 1.78286 1.78589 1.79441 1.79896 1.81852 1.82730 1.83350 1.83591 1.85287 1.86353 1.86947 1.88008 1.88524 1.89371 1.89732 1.90201 1.90695 1.91873 1.93062 1.93567 1.94936 1.95139 1.97012 1.97771 2.00646 2.01221 2.01990 2.02999 2.03963 2.05373 2.05866 2.07887 2.08962 2.09523 2.10733 2.12136 2.14616 2.16786 2.21327 2.22977 2.23192 2.24547 2.26188 2.27403 2.27926 2.28640 2.30501 2.31155 2.33255 2.35015 2.36037 2.37735 2.38134 2.39572 2.40942 2.42292 2.44675 2.46849 2.48786 2.49762 2.50632 2.51739 2.51975 2.53658 2.61454 2.65945 2.66605 2.67823 2.68150 2.69812 2.70743 2.70842 2.73151 2.74970 2.75920 2.76977 2.77669 2.78775 2.79918 2.80419 2.89315 2.89621 2.90056 2.90968 2.94308 2.97338 2.97568 2.98965 2.99893 3.00726 3.01700 3.02553 3.05220 3.08621 3.09458 3.13659 3.14423 3.18346 3.29500 3.29885 3.33722 3.35178 3.48885 3.73346 2-A. 3.57906587e+00 -1.16477556e+00 -3.36318254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0971 -2.9606 -0.8548 9.6048 -119.3115 -87.1387 -82.4725 -0.9934 -0.4943 1.4003 -23.0039 9.1689 13.8350 -0.9934 -0.4943 1.4003 234.5013 -15.7267 -1.4064 23.8953 -31.2590 -4.2589 14.0824 -3.6917 -10.2527 -6.8842 -3128.9268 -1506.4540 -605.1908 55.6973 13.8179 -37.5353 3.0324 -1.0422 1.6313 -659.5750 -506.0071 -331.8188 4.1900 -8.3572 3.2667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -582.1500017 0.753784 0. 0.750009 9.928E-9 2.811E-6 -9.7360978,-0.3575055,10.0936033,11.0935845,0.1522274,-1.6316963 C01 [X(C10H21B1N3)] -3.651311 0.874933 0.4265499 -0.000000101 -0.000001875 0.000000165 -0.000002738 0.000000030 -0.000000244 -0.000002143 0.000002867 -0.000001749 0.000000578 -0.000001462 0.000001174 -0.000004038 -0.000001862 0.000000230 -0.000002225 -0.000001649 -0.000002288 -0.000000735 0.000001384 0.000000466 -0.000001449 -0.000005151 -0.000000750 -0.000001836 -0.000002795 -0.000001467 -0.000001484 -0.000001082 -0.000000765 0.000004685 0.000005165 -0.000003929 0.000002765 0.000004139 0.000000534 0.000001147 -0.000003079 0.000002556 0.000003668 0.000005398 0.000002706 0.000002095 0.000002595 0.000000748 0.000010948 -0.000003313 0.000006122 0.000001049 -0.000002199 0.000000738 0.000001559 -0.000002112 0.000001550 -0.000011920 -0.000003570 -0.000005210 -0.000000506 -0.000001355 0.000003867 0.000000842 -0.000000428 0.000001696 0.000001791 -0.000000735 0.000001314 0.000002506 0.000001395 -0.000000406 -0.000000196 -0.000003003 0.000000926 0.000001213 0.000002289 0.000000023 -0.000000397 -0.000000093 -0.000000206 0.000001594 0.000002606 0.000000843 -0.000001603 0.000000629 -0.000000160 -0.000000535 0.000001871 -0.000000614 -0.000001916 0.000000625 -0.000001506 -0.000000531 0.000005299 -0.000004292 0.000000371 0.000002275 -0.000001833 -0.000001265 -0.000001754 0.000002658 -0.000000545 0.000003651 -0.000001640 -0.000000650 -0.000004703 -0.000001258 172.93809999999993 AuxInfo=1/0/N:27,31,2,4,1,5,3,8,35,11;13,16,20,12/E:(1,2)(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:35nC3C3C3C3C3HHB4HHNNC3HHCHHHCHHHHHHCHHHCHHHN/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s8;s2;s1;;s27;s27;s27;;s31;s31;s31;s3s27s31;/rC:1.4585,-.9985,-1.3544;.1211,-.6747,-1.393;-.7127,-.9825,-.2896;-.0867,-1.6531,.7881;1.2644,-1.9328,.7345;-.6391,-1.9525,1.6764;1.7756,-2.4358,1.5566;3.6348,-1.8201,-.267;3.8458,-2.7296,.529;3.9802,-2.0935,-1.4123;2.0404,-1.6043,-.3064;.2165,2.5652,.3616;-.1785,2.7347,-.9495;-1.0887,3.3231,-1.1021;.6228,2.8369,-1.6854;1.489,1.9518,.6594;2.2024,2.1474,-.1516;1.9038,2.3717,1.5895;1.4126,.8567,.7894;-.7985,2.4168,1.3713;-.3873,2.6628,2.3622;-1.6354,3.1012,1.1685;-1.201,1.3844,1.4123;4.11,-.7501,.1144;-.2628,-.1656,-2.2734;2.1258,-.7633,-2.1849;-2.8616,-1.0747,.8393;-2.5299,-.6303,1.7938;-3.8936,-.7516,.662;-2.8662,-2.172,.9555;-2.6165,.065,-1.3831;-3.6406,.3591,-1.1253;-2.0407,.9813,-1.5951;-2.6574,-.5524,-2.2976;-2.031,-.6533,-.2676; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 99 C1[X(C10H21BN3)] 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 0 172.93809999999993 AuxInfo=1/0/N:27,31,2,4,1,5,3,8,35,11;13,16,20,12/E:(1,2)(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:35nC3C3C3C3C3HHB4HHNNC3HHCHHHCHHHHHHCHHHCHHHN/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s8;s2;s1;;s27;s27;s27;;s31;s31;s31;s3s27s31;/rC:1.4585,-.9985,-1.3544;.1211,-.6747,-1.393;-.7127,-.9825,-.2896;-.0867,-1.6531,.7881;1.2644,-1.9328,.7345;-.6391,-1.9525,1.6764;1.7756,-2.4358,1.5566;3.6348,-1.8201,-.267;3.8458,-2.7296,.529;3.9802,-2.0935,-1.4123;2.0404,-1.6043,-.3064;.2165,2.5652,.3616;-.1785,2.7347,-.9495;-1.0887,3.3231,-1.1021;.6228,2.8369,-1.6854;1.489,1.9518,.6594;2.2024,2.1474,-.1516;1.9038,2.3717,1.5895;1.4126,.8567,.7894;-.7985,2.4168,1.3713;-.3873,2.6628,2.3622;-1.6354,3.1012,1.1685;-1.201,1.3844,1.4123;4.11,-.7501,.1144;-.2628,-.1656,-2.2734;2.1258,-.7633,-2.1849;-2.8616,-1.0747,.8393;-2.5299,-.6303,1.7938;-3.8936,-.7516,.662;-2.8662,-2.172,.9555;-2.6165,.065,-1.383;-3.6406,.3591,-1.1253;-2.0407,.9813,-1.5951;-2.6574,-.5524,-2.2976;-2.031,-.6533,-.2676; 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 12 12 12 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 0 0 0 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "102_TMA_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 5 8 8 8 8 11 12 12 12 13 13 14 16 16 16 20 20 20 23 27 27 27 27 31 31 31 31 2 11 26 3 25 4 35 5 6 7 11 19 9 10 11 24 19 13 16 20 14 15 33 17 18 19 21 22 23 33 28 29 30 35 32 33 34 35 1.3766 1.3431 1.091 1.4168 1.087 1.4153 1.3589 1.3808 1.0881 1.091 1.3392 2.7939 1.2269 1.2271 1.6094 1.2313 2.7661 1.3798 1.4436 1.4394 1.0946 1.0927 2.5755 1.0977 1.1016 1.1054 1.1007 1.1 1.1088 3.1484 1.1039 1.0958 1.1034 1.4466 1.0962 1.1028 1.1042 1.4502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 11 1 1 3 2 2 4 3 3 5 4 4 4 7 7 9 9 9 10 10 11 1 1 1 5 8 13 13 16 12 12 14 13 12 12 12 17 17 18 5 11 12 12 12 21 21 22 20 28 28 28 29 29 30 32 32 32 33 33 34 14 23 3 3 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 12 12 12 13 13 13 14 16 16 16 16 16 16 19 19 20 20 20 20 20 20 23 27 27 27 27 27 27 31 31 31 31 31 31 33 33 35 35 35 11 26 26 3 25 25 4 35 35 5 6 6 7 11 19 11 19 10 11 24 11 24 24 5 8 19 8 19 16 20 20 14 15 15 33 17 18 19 18 19 19 16 16 21 22 23 22 23 23 33 29 30 35 30 35 35 33 34 35 34 35 35 23 31 27 31 31 123.2918 121.4825 115.2219 119.9213 118.4214 121.6454 115.8251 122.0647 122.1103 119.9524 121.8381 118.2066 121.5114 123.1894 81.3096 115.2969 114.8786 113.0744 106.5993 112.1372 106.6094 111.9706 105.8662 117.7798 120.585 79.0191 121.4712 109.5377 120.0335 118.516 115.6622 115.8861 116.2011 117.7523 81.0994 110.1658 110.1243 112.6033 108.1245 107.9605 107.7198 172.0625 144.9954 110.1826 110.0633 112.2017 108.1291 108.0877 108.0555 100.4118 107.7075 108.0891 111.8257 107.8404 109.3308 111.8818 108.0683 108.0706 109.2219 108.944 110.4058 112.0226 66.5565 93.5501 119.9213 119.9482 120.0666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 14 14 33 33 31 31 23 23 -1 -2 160.1066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.6253 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 26 26 2 2 2 26 26 26 1 1 25 25 2 2 35 35 2 2 4 4 3 3 3 6 6 6 4 4 7 7 4 7 9 9 9 10 10 10 24 24 24 1 8 16 16 20 20 13 13 13 20 20 20 13 13 13 16 16 16 12 15 13 12 12 17 17 18 18 12 21 22 20 20 28 28 29 29 30 30 32 34 35 32 32 33 33 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 16 16 16 16 16 16 20 20 20 23 23 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 2 2 2 2 11 11 11 11 11 11 3 3 3 3 4 4 4 4 35 35 35 35 5 5 5 5 5 5 11 11 11 11 19 19 11 11 11 11 11 11 11 11 11 19 19 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 14 14 33 19 19 19 19 19 19 23 23 23 33 33 35 35 35 35 35 35 33 33 33 35 35 35 35 35 35 3 25 3 25 5 8 19 5 8 19 4 35 4 35 5 6 5 6 27 31 27 31 7 11 19 7 11 19 1 8 1 8 16 16 1 5 19 1 5 19 1 5 19 16 16 14 15 14 15 17 18 19 17 18 19 21 22 23 21 22 23 33 33 23 5 11 5 11 5 11 33 33 33 14 31 3 31 3 31 3 31 23 23 23 3 27 3 27 3 27 -0.0612 178.7021 -179.3084 -0.5451 1.5978 -173.8155 -67.4935 -179.1118 5.4748 111.7968 -1.6005 178.3491 179.6771 -0.3733 1.7671 -178.8529 -178.1825 1.1975 175.5272 -1.5686 -4.5264 178.3778 179.1284 -0.2927 65.2067 -0.2738 -179.695 -114.1956 -1.4165 173.9538 179.1293 -5.5003 -98.8905 140.3162 -158.9082 25.8501 112.527 -37.8641 146.8942 -126.4289 81.5202 -93.7215 -7.0446 -51.2267 67.5317 -172.2029 -27.5513 35.7416 -179.6067 29.0482 148.2257 -91.5308 -178.1343 -58.9568 61.2867 -159.0546 -39.899 80.4617 47.695 166.8506 -72.7887 -105.9028 110.0115 67.4422 86.7435 110.0485 -35.0936 -11.7886 -151.6373 -128.3324 -53.8545 -175.5439 67.6636 -2.0572 -167.6825 62.9886 -119.9191 -177.8212 -0.7289 -58.43 118.6623 88.2494 -154.5609 -31.1475 -172.2514 10.6571 -53.5554 129.353 68.0533 -109.0383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00001 0.00024 0.00035 0.00086 0.00104 0.00116 0.00128 0.00227 0.00248 0.00307 0.00470 0.00556 0.00794 0.00804 0.01018 0.01359 0.01496 0.01547 0.01739 0.01840 0.01965 0.02212 0.02373 0.02509 0.02723 0.03075 0.03287 0.03810 0.03945 0.04356 0.04950 0.05202 0.05259 0.06022 0.06141 0.06167 0.06687 0.07149 0.07433 0.08414 0.08810 0.09629 0.09778 0.10022 0.10187 0.11017 0.11482 0.11613 0.11833 0.12656 0.12784 0.13019 0.13449 0.13898 0.14936 0.15714 0.16536 0.16920 0.17558 0.17756 0.18328 0.19925 0.20853 0.21242 0.21407 0.21552 0.22124 0.23184 0.28387 0.30136 0.31469 0.32551 0.32837 0.33174 0.33225 0.33372 0.33638 0.33949 0.34323 0.34439 0.35178 0.35321 0.35703 0.36217 0.36462 0.36724 0.36896 0.37076 0.37304 0.37857 0.38180 0.38967 0.40537 0.41341 0.45848 0.50675 0.51437 0.54970 0.56315 Angle between quadratic step and forces= 85.06 degrees. 1 2 3 0.00232155 0.00001967 0.00000001 0.00007287 0.00000948 0.00000948 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.60143 2.53809 2.06169 2.67742 2.05417 2.67452 2.56797 2.60937 2.05615 2.06166 2.53081 5.27980 2.31843 2.31883 3.04132 2.32681 5.22718 2.60747 2.72808 2.71999 2.06845 2.06495 4.86703 2.07433 2.08173 2.08884 2.07995 2.07869 2.09542 5.94961 2.08613 2.07081 2.08516 2.73377 2.07152 2.08391 2.08666 2.74044 2.15185 2.12027 2.01100 2.09302 2.06684 2.12311 2.02153 2.13043 2.13123 2.09357 2.12648 2.06309 2.12077 2.15006 1.41912 2.01231 2.00501 1.97352 1.86051 1.95716 1.86069 1.95426 1.84771 2.05564 2.10461 1.37914 2.12007 1.91179 2.09498 2.06849 2.01869 2.02259 2.02809 2.05517 1.41545 1.92276 1.92203 1.96530 1.88713 1.88427 1.88006 3.00306 2.53065 1.92305 1.92097 1.95829 1.88721 1.88649 1.88592 1.75252 1.87985 1.88651 1.95173 1.88217 1.90818 1.95271 1.88615 1.88619 1.90628 1.90143 1.92694 1.95516 1.16163 1.63276 2.09302 2.09349 2.09556 2.79439 2.89071 -0.00107 3.11894 -3.12952 -0.00951 0.02789 -3.03365 -1.17798 -3.12609 0.09555 1.95122 -0.02793 3.11278 3.13596 -0.00652 0.03084 -3.12157 -3.10987 0.02090 3.06353 -0.02738 -0.07900 3.11328 3.12638 -0.00511 1.13807 -0.00478 -3.13627 -1.99309 -0.02472 3.03607 3.12640 -0.09600 -1.72597 2.44898 -2.77347 0.45117 1.96397 -0.66085 2.56379 -2.20660 1.42280 -1.63575 -0.12295 -0.89407 1.17865 -3.00551 -0.48086 0.62381 -3.13473 0.50699 2.58703 -1.59751 -3.10903 -1.02899 1.06965 -2.77603 -0.69637 1.40432 0.83243 2.91209 -1.27040 -1.84835 1.92006 1.17709 1.51396 1.92071 -0.61250 -0.20575 -2.64657 -2.23982 -0.93994 -3.06382 1.18095 -0.03590 -2.92661 1.09936 -2.09298 -3.10357 -0.01272 -1.01980 2.07105 1.54024 -2.69760 -0.54363 -3.00635 0.18600 -0.93472 2.25764 1.18775 -1.90308 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00147 -0.00000 -0.00001 0.00000 0.00000 0.00209 0.00002 0.00003 0.00003 0.00000 0.00000 0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00984 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00143 -0.00000 0.00014 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00010 0.00012 -0.00009 0.00134 -0.00005 -0.00014 -0.00010 -0.00001 0.00001 -0.00002 -0.00040 0.00005 0.00002 -0.00016 0.00003 0.00003 0.00005 -0.00238 -0.00364 0.00002 0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00157 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00001 -0.00007 0.00006 -0.00002 0.00108 0.00115 0.00000 -0.00002 0.00005 0.00223 0.00265 0.00003 -0.00014 0.00006 -0.00011 0.00006 -0.00000 0.00162 0.00004 -0.00002 0.00160 -0.00014 -0.00022 0.00004 -0.00004 0.00015 0.00007 0.00023 0.00015 0.00045 -0.00022 0.00036 -0.00030 -0.00013 -0.00006 0.00057 -0.00006 0.00002 0.00065 -0.00005 0.00003 0.00002 0.00010 -0.02692 -0.02628 0.00141 0.00133 0.00044 0.00141 0.00134 0.00045 0.00143 0.00135 0.00046 -0.00383 -0.00372 -0.00025 -0.00028 0.00042 0.00039 0.00007 0.00015 0.00011 -0.00059 -0.00051 -0.00055 -0.00050 -0.00050 -0.00053 0.00013 0.00013 0.00010 0.00214 0.00217 0.00005 0.02527 0.00223 0.02529 0.00225 0.02522 0.00217 -0.00038 -0.00040 -0.00041 0.00052 -0.00214 -0.00016 0.00050 -0.00013 0.00053 -0.00017 0.00050 -0.00170 -0.00174 -0.00177 -0.00012 -0.00079 -0.00002 -0.00069 -0.00009 -0.00075 0.00002 -0.00003 -0.00000 -0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00148 -0.00000 -0.00001 0.00000 0.00000 0.00210 0.00002 0.00003 0.00003 0.00000 0.00000 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00985 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00145 0.00001 0.00014 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00010 0.00012 -0.00012 0.00135 -0.00005 -0.00013 -0.00011 -0.00001 0.00001 -0.00002 -0.00040 0.00006 0.00002 -0.00019 0.00003 0.00003 0.00006 -0.00245 -0.00368 0.00002 0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00157 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00001 -0.00008 0.00006 -0.00002 0.00108 0.00115 0.00001 -0.00003 0.00005 0.00223 0.00266 0.00004 -0.00013 0.00006 -0.00011 0.00006 -0.00000 0.00163 0.00004 -0.00002 0.00161 -0.00014 -0.00022 0.00004 -0.00004 0.00015 0.00007 0.00023 0.00015 0.00045 -0.00022 0.00037 -0.00030 -0.00013 -0.00006 0.00057 -0.00006 0.00002 0.00065 -0.00005 0.00003 0.00002 0.00010 -0.02692 -0.02629 0.00141 0.00134 0.00044 0.00141 0.00134 0.00044 0.00143 0.00136 0.00046 -0.00387 -0.00376 -0.00026 -0.00029 0.00042 0.00039 0.00008 0.00016 0.00012 -0.00059 -0.00051 -0.00055 -0.00050 -0.00050 -0.00053 0.00013 0.00014 0.00010 0.00214 0.00216 0.00005 0.02525 0.00225 0.02528 0.00227 0.02520 0.00220 -0.00038 -0.00040 -0.00041 0.00052 -0.00214 -0.00016 0.00050 -0.00013 0.00053 -0.00017 0.00050 -0.00170 -0.00174 -0.00178 -0.00012 -0.00079 -0.00002 -0.00069 -0.00009 -0.00075 2.60145 2.53806 2.06169 2.67740 2.05416 2.67454 2.56797 2.60936 2.05615 2.06166 2.53081 5.27832 2.31843 2.31882 3.04132 2.32681 5.22928 2.60748 2.72811 2.72002 2.06845 2.06495 4.87005 2.07433 2.08173 2.08883 2.07995 2.07868 2.09544 5.93976 2.08614 2.07081 2.08516 2.73377 2.07151 2.08392 2.08666 2.74046 2.15184 2.12026 2.01101 2.09301 2.06682 2.12314 2.02153 2.13042 2.13123 2.09356 2.12647 2.06310 2.12078 2.15005 1.41767 2.01232 2.00515 1.97353 1.86051 1.95714 1.86067 1.95427 1.84772 2.05567 2.10471 1.37927 2.11995 1.91314 2.09493 2.06836 2.01858 2.02258 2.02810 2.05515 1.41505 1.92282 1.92205 1.96511 1.88715 1.88430 1.88012 3.00061 2.52697 1.92307 1.92097 1.95825 1.88720 1.88652 1.88591 1.75408 1.87987 1.88651 1.95174 1.88215 1.90819 1.95269 1.88620 1.88616 1.90629 1.90135 1.92701 1.95514 1.16271 1.63391 2.09303 2.09347 2.09561 2.79662 2.89336 -0.00103 3.11880 -3.12946 -0.00963 0.02795 -3.03366 -1.17636 -3.12605 0.09553 1.95283 -0.02807 3.11256 3.13600 -0.00656 0.03099 -3.12150 -3.10964 0.02105 3.06398 -0.02759 -0.07863 3.11298 3.12625 -0.00517 1.13864 -0.00484 -3.13625 -1.99244 -0.02477 3.03609 3.12642 -0.09590 -1.75289 2.42269 -2.77206 0.45250 1.96440 -0.65944 2.56513 -2.20616 1.42422 -1.63439 -0.12249 -0.89795 1.17489 -3.00577 -0.48115 0.62423 -3.13434 0.50706 2.58719 -1.59740 -3.10962 -1.02950 1.06911 -2.77653 -0.69686 1.40379 0.83256 2.91223 -1.27030 -1.84621 1.92223 1.17714 1.53921 1.92296 -0.58722 -0.20348 -2.62137 -2.23763 -0.94032 -3.06422 1.18054 -0.03539 -2.92875 1.09919 -2.09248 -3.10370 -0.01219 -1.01996 2.07155 1.53855 -2.69934 -0.54540 -3.00648 0.18521 -0.93474 2.25695 1.18767 -1.90383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.007754 0.002334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.733599e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 5 8 8 8 8 11 12 12 12 13 13 14 16 16 16 20 20 20 23 27 27 27 27 31 31 31 31 2 11 26 3 25 4 35 5 6 7 11 19 9 10 11 24 19 13 16 20 14 15 33 17 18 19 21 22 23 33 28 29 30 35 32 33 34 35 1.3766 1.3431 1.091 1.4168 1.087 1.4153 1.3589 1.3808 1.0881 1.091 1.3392 2.7939 1.2269 1.2271 1.6094 1.2313 2.7661 1.3798 1.4436 1.4394 1.0946 1.0927 2.5755 1.0977 1.1016 1.1054 1.1007 1.1 1.1088 3.1484 1.1039 1.0958 1.1034 1.4466 1.0962 1.1028 1.1042 1.4502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 11 1 1 3 2 2 4 3 3 5 4 4 4 7 7 9 9 9 10 10 11 1 1 1 5 8 13 13 16 12 12 14 13 12 12 12 17 17 18 5 11 12 12 12 21 21 22 20 28 28 28 29 29 30 32 32 32 33 33 34 14 23 3 3 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 12 12 12 13 13 13 14 16 16 16 16 16 16 19 19 20 20 20 20 20 20 23 27 27 27 27 27 27 31 31 31 31 31 31 33 33 35 35 35 11 26 26 3 25 25 4 35 35 5 6 6 7 11 19 11 19 10 11 24 11 24 24 5 8 19 8 19 16 20 20 14 15 15 33 17 18 19 18 19 19 16 16 21 22 23 22 23 23 33 29 30 35 30 35 35 33 34 35 34 35 35 23 31 27 31 31 123.2918 121.4825 115.2219 119.9213 118.4214 121.6454 115.8251 122.0647 122.1103 119.9524 121.8381 118.2066 121.5114 123.1894 81.3096 115.2969 114.8786 113.0744 106.5993 112.1372 106.6094 111.9706 105.8662 117.7798 120.585 79.0191 121.4712 109.5377 120.0335 118.516 115.6622 115.8861 116.2011 117.7523 81.0994 110.1658 110.1243 112.6033 108.1245 107.9605 107.7198 172.0625 144.9954 110.1826 110.0633 112.2017 108.1291 108.0877 108.0555 100.4118 107.7075 108.0891 111.8257 107.8404 109.3308 111.8818 108.0683 108.0706 109.2219 108.944 110.4058 112.0226 66.5565 93.5501 119.9213 119.9482 120.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 14 33 31 23 -1 160.1066 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 26 26 2 2 2 26 26 26 1 1 25 25 2 2 35 35 2 2 4 4 3 3 3 6 6 6 4 4 7 7 4 7 9 9 9 10 10 10 24 24 24 1 8 16 16 20 20 13 13 13 20 20 20 13 13 13 16 16 16 12 15 13 12 12 17 17 18 18 12 21 22 20 20 28 28 29 29 30 30 32 34 35 32 32 33 33 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 16 16 16 16 16 16 20 20 20 23 23 27 27 27 27 27 27 31 31 31 31 31 31 31 31 2 2 2 2 11 11 11 11 11 11 3 3 3 3 4 4 4 4 35 35 35 35 5 5 5 5 5 5 11 11 11 11 19 19 11 11 11 11 11 11 11 11 11 19 19 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 14 14 33 19 19 19 19 19 19 23 23 23 33 33 35 35 35 35 35 35 33 33 33 35 35 35 35 35 3 25 3 25 5 8 19 5 8 19 4 35 4 35 5 6 5 6 27 31 27 31 7 11 19 7 11 19 1 8 1 8 16 16 1 5 19 1 5 19 1 5 19 16 16 14 15 14 15 17 18 19 17 18 19 21 22 23 21 22 23 33 33 23 5 11 5 11 5 11 33 33 33 14 31 3 31 3 31 3 31 23 23 23 3 27 3 27 3 -0.0612 178.7021 -179.3084 -0.5451 1.5978 -173.8155 -67.4935 -179.1118 5.4748 111.7968 -1.6005 178.3491 179.6771 -0.3733 1.7671 -178.8529 -178.1825 1.1975 175.5272 -1.5686 -4.5264 178.3778 179.1284 -0.2927 65.2067 -0.2738 -179.695 -114.1956 -1.4165 173.9538 179.1293 -5.5003 -98.8905 140.3162 -158.9082 25.8501 112.527 -37.8641 146.8942 -126.4289 81.5202 -93.7215 -7.0446 -51.2267 67.5317 -172.2029 -27.5513 35.7416 -179.6067 29.0482 148.2257 -91.5308 -178.1343 -58.9568 61.2867 -159.0546 -39.899 80.4617 47.695 166.8506 -72.7887 -105.9028 110.0115 67.4422 86.7435 110.0485 -35.0936 -11.7886 -151.6373 -128.3324 -53.8545 -175.5439 67.6636 -2.0572 -167.6825 62.9886 -119.9191 -177.8212 -0.7289 -58.43 118.6623 88.2494 -154.5609 -31.1475 -172.2514 10.6571 -53.5554 129.353 68.0533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 301 A 301 497 315 54 53 939.6791001999 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 -0.0284325353 0.000000 1.376617 0.000000 2.418319 1.416829 0.000000 2.721454 2.399481 1.415292 0.000000 2.296560 2.723325 2.420983 1.380818 0.000000 3.807319 3.410555 2.193546 1.088069 2.123865 0.000000 3.262006 3.813084 3.422405 2.161398 1.090982 2.465490 0.000000 2.567833 3.863438 4.427534 3.871748 2.575705 4.696803 2.676034 0.000000 3.498977 4.667984 4.949999 4.085386 2.709335 4.694066 2.329797 1.226861 0.000000 2.749757 4.111697 4.951553 4.644857 3.465491 5.558491 3.713682 1.227071 2.047178 0.000000 1.343099 2.393482 2.822541 2.392663 1.339247 3.351466 2.057304 1.609397 2.285494 2.285796 0.000000 4.145726 3.685706 3.724735 4.250552 4.633419 4.782218 5.372957 5.595549 6.421352 6.246195 4.599685 0.000000 4.096364 3.451098 3.812920 4.720160 5.167499 5.392311 6.069048 5.979353 6.945392 6.389028 4.915642 1.379813 0.000000 5.022761 4.186923 4.397690 5.416552 6.044398 5.979469 6.959785 7.032877 7.977752 7.424913 5.890978 2.102553 1.094575 0.000000 3.939277 3.559232 4.280126 5.175032 5.386758 5.985975 6.296112 5.724604 6.802653 5.971172 4.861577 2.104600 1.092723 1.872441 0.000000 3.572151 3.602994 3.789199 3.936225 3.891717 4.561319 4.487524 4.437270 5.242729 5.182836 3.725868 1.443640 2.445804 3.410002 2.651755 0.000000 3.449182 3.719830 4.279410 4.535011 4.279333 5.312646 4.909785 4.219720 5.191212 4.768133 3.758359 2.093229 2.578773 3.621772 2.307175 1.097688 0.000000 4.497023 4.621029 4.650618 4.561048 4.434900 5.017189 4.809356 4.900412 5.560499 5.767150 4.406994 2.095700 3.303654 4.135834 3.547150 1.101606 1.780671 0.000000 2.835474 2.962484 3.010713 2.923520 2.793948 3.589943 3.400159 3.635805 4.341581 4.488121 2.766106 2.128984 3.013695 3.989727 3.266447 1.105364 1.781866 1.782300 0.000000 4.918121 4.247865 3.784370 4.172590 4.855903 4.382791 5.496192 6.347368 6.983106 7.136289 5.200299 1.439358 2.423205 2.650236 3.397116 2.440408 3.375957 2.711441 2.767960 0.000000 5.534014 5.049644 4.519588 4.603805 5.147503 4.672742 5.596695 6.571590 7.096275 7.479536 5.587763 2.091982 3.319094 3.595800 4.175392 2.631621 3.645686 2.435307 2.995888 1.100664 0.000000 5.722337 4.889174 4.433321 5.014606 5.825658 5.175924 6.514929 7.352193 8.028097 8.073422 6.150499 2.089989 2.596782 2.346089 3.648922 3.367822 4.169068 3.638028 3.804227 1.099993 1.781826 0.000000 4.517273 3.722550 2.955880 3.295053 4.188218 3.394122 4.845095 6.039313 6.570748 6.849682 4.732094 2.123082 2.906398 3.177055 3.877104 2.850376 3.822419 3.262800 2.738161 1.108849 1.788534 1.787628 0.000000 3.041315 4.264921 4.845196 4.345238 3.143281 5.141848 3.220344 1.231294 2.039548 2.037726 2.278107 5.119707 5.627321 6.715490 5.316612 3.803524 3.479282 4.097436 3.211403 5.975131 6.076655 6.996669 5.869152 0.000000 2.121585 1.087018 2.192051 3.408254 3.808278 4.351498 4.896764 4.685535 5.595323 4.739315 3.353156 3.824926 3.189235 3.771580 3.185066 4.019073 3.991122 5.104294 3.637720 4.498857 5.431773 4.939931 4.106952 5.016436 0.000000 1.091001 2.157324 3.420153 3.811195 3.260726 4.895717 4.113216 2.659290 3.766824 2.409294 2.059858 4.605331 4.367154 5.310809 3.933188 3.983337 3.551398 4.911567 3.461136 5.595664 6.223340 6.350357 5.349779 3.037051 2.463897 0.000000 4.845763 3.746934 2.429117 2.834999 4.215616 2.531985 4.885802 6.631928 6.915479 7.274411 5.061897 4.790793 4.991052 5.123765 5.815138 5.302764 6.083408 5.928720 4.690644 4.090251 4.734010 4.364663 3.022116 7.016672 4.155621 5.840984 0.000000 5.094503 4.145511 2.786899 2.833132 4.149124 2.310211 4.674760 6.607977 6.830493 7.402718 5.123180 4.450253 4.937419 5.108107 5.836587 4.909675 5.821889 5.358285 4.331679 3.530004 3.969696 3.887820 2.443445 6.849974 4.679510 6.125617 1.103935 0.000000 5.724655 4.510699 3.328169 3.914198 5.292032 3.614293 5.981382 7.660354 7.989236 8.252218 6.072659 5.289967 5.343501 5.251879 6.227769 6.023262 6.799022 6.650159 5.546064 4.485667 5.181020 4.494410 3.517851 8.022265 4.705596 6.658703 1.095823 1.776342 0.000000 5.041428 4.084287 2.757308 2.832492 4.143462 2.351187 4.688020 6.624292 6.748603 7.244670 5.098008 5.683000 5.910041 6.131016 6.651054 6.005032 6.750810 6.618163 5.244922 5.050272 5.612422 5.419114 3.953403 7.169116 4.607542 6.063575 1.103421 1.786796 1.777430 0.000000 4.211607 2.835773 2.432535 3.750415 4.851507 4.164253 5.846959 6.624051 7.295675 6.940910 5.062877 4.161799 3.641288 3.609422 4.274071 4.958447 5.392079 5.881318 4.645483 4.052486 5.073957 4.085527 3.399774 6.939214 2.527033 4.880484 2.509567 3.253229 2.545592 3.245863 0.000000 5.281697 3.910301 3.327247 4.509992 5.724595 4.711928 6.658819 7.643087 8.265733 8.010838 6.066243 4.685613 4.202450 3.911238 4.962833 5.659866 6.187614 6.493148 5.426701 4.306383 5.296615 4.098985 3.666392 7.927093 3.605961 5.969459 2.553885 3.276268 2.119459 3.366900 1.096199 0.000000 4.027631 2.730615 2.706338 4.054332 4.984270 4.612441 6.014534 6.467052 7.275495 6.763019 5.000138 3.381212 2.638004 2.575522 3.247394 4.299210 4.631130 5.256815 4.198478 3.521902 4.606742 3.506610 3.148399 6.614473 2.221766 4.555387 3.290526 3.784388 3.395698 4.138915 1.102756 1.779766 0.000000 4.246026 2.924514 2.828114 4.164234 5.145810 4.671851 6.168741 6.732108 7.417545 6.871334 5.209617 5.004986 4.332113 4.348486 4.756213 5.675078 5.959146 6.668128 5.299067 5.072733 6.099572 5.138817 4.431200 7.187050 2.425729 4.789181 3.186600 4.094115 3.213575 3.639956 1.104214 1.780975 1.796102 0.000000 3.671072 2.428636 1.358909 2.427817 3.674394 2.721143 4.582098 5.784667 6.283461 6.286353 4.181166 3.975631 3.921114 4.170834 4.608033 4.476116 5.077277 5.299246 3.905899 3.691970 4.540312 4.039217 2.768248 6.153599 2.717995 4.578992 1.446648 2.121071 2.084020 2.121358 1.450178 2.086002 2.105768 2.126782 0.000000 C10H21BN3(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 0 172.93809999999993 AuxInfo=1/0/N:27,31,2,4,1,5,3,8,35,11;13,16,20,12/E:(1,2)(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:35nC3C3C3C3C3HHB4HHNNC3HHCHHHCHHHHHHCHHHCHHHN/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s8;s2;s1;;s27;s27;s27;;s31;s31;s31;s3s27s31;/rC:-1.8006,-.1446,1.1884;-.4972,-.5818,1.2596;.1006,-1.2076,.1378;-.7324,-1.3686,-.995;-2.0286,-.8931,-.9707;-.3792,-1.853,-1.903;-2.6881,-.9909,-1.8343;-4.0278,.3885,.0267;-4.6483,-.2137,-.8436;-4.5199,.2613,1.1436;-2.5634,-.2762,.0908;1.215,2.3288,-.2173;1.5765,2.1725,1.1051;2.6516,2.1773,1.3103;.9154,2.6325,1.8436;-.1736,2.5047,-.5709;-.7145,2.992,.2507;-.2593,3.1436,-1.4642;-.6803,1.5474,-.792;2.0461,1.7354,-1.2317;1.8746,2.2295,-2.2001;3.1072,1.8567,-.9687;1.8449,.6522,-1.3575;-3.8481,1.5711,-.2655;.0547,-.4154,2.1812;-2.2825,.3504,2.0328;1.9288,-2.3458,-.9858;1.9277,-1.7285,-1.9011;2.9661,-2.6314,-.7778;1.3595,-3.2679,-1.1937;2.2155,-1.4057,1.3233;3.2516,-1.6817,1.0954;2.2002,-.3407,1.6091;1.8805,-2.0124,2.1829;1.3935,-1.6259,.149; 0.7411654 0.5567005 0.4096583 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= 315 315 315 315 315 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -582.150001690898 -582.150001691 1 0.7538 5.752759305105e+02 -3.224033322065e+03 1.126956722199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572657376 LenY= 1572557710 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. 0.7538 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. 10578 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= 2.65D-14 1.00D-09 XBig12= 1.69D+02 5.46D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 1.92D+01 5.80D-01. 105 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 4.35D-01 1.06D-01. 105 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 4.48D-03 8.35D-03. 105 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 3.65D-05 6.63D-04. 105 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 3.18D-07 5.83D-05. 105 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 2.52D-09 4.03D-06. 41 vectors produced by pass 7 Test12= 2.65D-14 1.00D-09 XBig12= 1.94D-11 3.81D-07. 3 vectors produced by pass 8 Test12= 2.65D-14 1.00D-09 XBig12= 1.61D-13 3.38D-08. 3 vectors produced by pass 9 Test12= 2.65D-14 1.00D-09 XBig12= 1.55D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 782 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.12 Bohr**3. 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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)|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) 0 2-A -582.1500017 0.753784 0. 0.750009 3.456E-9 2.814E-6 0.3045559 0.3226903 -581.8273114 -581.8263672 -581.8939569 -9.7360994,-0.3575069,10.0936063,11.093591,0.1522273,-1.6316975 C01 [X(C10H21B1N3)] -3.6513122 0.8749343 0.4265509 0.5008766 -0.1301434 -0.0456116 -0.2282895 0.1341029 -0.0916568 0.1499232 -0.117114 0.2389399 -0.715909 0.0932274 0.0787469 -0.0756523 -0.1345411 -0.0896875 0.4011576 -0.1318887 -0.1369076 1.8948864 -0.3969858 -0.0174278 -0.4626668 0.2953721 0.0576226 -0.01101 0.0893716 0.1115695 -0.643305 0.1305876 -0.074099 0.335466 -0.2971612 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AuxInfo=1/0/N:27,31,2,4,1,5,3,8,35,11;13,16,20,12/E:(1,2)(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:35nC3C3C3C3C3HHB4HHNNC3HHCHHHCHHHHHHCHHHCHHHN/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s8;s2;s1;;s27;s27;s27;;s31;s31;s31;s3s27s31;/rC:1.4585,-.9985,-1.3544;.1211,-.6747,-1.393;-.7127,-.9825,-.2896;-.0867,-1.6531,.7881;1.2644,-1.9328,.7345;-.6391,-1.9525,1.6764;1.7756,-2.4358,1.5566;3.6348,-1.8201,-.267;3.8458,-2.7296,.529;3.9802,-2.0935,-1.4123;2.0404,-1.6043,-.3064;.2165,2.5652,.3616;-.1785,2.7347,-.9495;-1.0887,3.3231,-1.1021;.6228,2.8369,-1.6854;1.489,1.9518,.6594;2.2024,2.1474,-.1516;1.9038,2.3717,1.5895;1.4126,.8567,.7894;-.7985,2.4168,1.3713;-.3873,2.6628,2.3622;-1.6354,3.1012,1.1685;-1.201,1.3844,1.4123;4.11,-.7501,.1144;-.2628,-.1656,-2.2734;2.1258,-.7633,-2.1849;-2.8616,-1.0747,.8393;-2.5299,-.6303,1.7938;-3.8936,-.7516,.662;-2.8662,-2.172,.9555;-2.6165,.065,-1.3831;-3.6406,.3591,-1.1253;-2.0407,.9813,-1.5951;-2.6574,-.5524,-2.2976;-2.031,-.6533,-.2676; Gaussian 16 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H21BN3)] 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 0 172.93809999999993 AuxInfo=1/0/N:27,31,2,4,1,5,3,8,35,11;13,16,20,12/E:(1,2)(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:35nC3C3C3C3C3HHB4HHNNC3HHCHHHCHHHHHHCHHHCHHHN/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s8;s2;s1;;s27;s27;s27;;s31;s31;s31;s3s27s31;/rC:1.4585,-.9985,-1.3544;.1211,-.6747,-1.393;-.7127,-.9825,-.2896;-.0867,-1.6531,.7881;1.2644,-1.9328,.7345;-.6391,-1.9525,1.6764;1.7756,-2.4358,1.5566;3.6348,-1.8201,-.267;3.8458,-2.7296,.529;3.9802,-2.0935,-1.4123;2.0404,-1.6043,-.3064;.2165,2.5652,.3616;-.1785,2.7347,-.9495;-1.0887,3.3231,-1.1021;.6228,2.8369,-1.6854;1.489,1.9518,.6594;2.2024,2.1474,-.1516;1.9038,2.3717,1.5895;1.4126,.8567,.7894;-.7985,2.4168,1.3713;-.3873,2.6628,2.3622;-1.6354,3.1012,1.1685;-1.201,1.3844,1.4123;4.11,-.7501,.1144;-.2628,-.1656,-2.2734;2.1258,-.7633,-2.1849;-2.8616,-1.0747,.8393;-2.5299,-.6303,1.7938;-3.8936,-.7516,.662;-2.8662,-2.172,.9555;-2.6165,.065,-1.383;-3.6406,.3591,-1.1253;-2.0407,.9813,-1.5951;-2.6574,-.5524,-2.2976;-2.031,-.6533,-.2676; chk=102_TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 1 1 11 1 1 14 14 12 1 1 12 1 1 1 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 0 0 0 1 1 3 1 1 2 2 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "102_TMA_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 819 A 728 A 728 1071 819 54 53 939.6791001999 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 -0.0284325353 0.000000 1.376617 0.000000 2.418319 1.416829 0.000000 2.721454 2.399481 1.415292 0.000000 2.296560 2.723325 2.420983 1.380818 0.000000 3.807319 3.410555 2.193546 1.088069 2.123865 0.000000 3.262006 3.813084 3.422405 2.161398 1.090982 2.465490 0.000000 2.567833 3.863438 4.427534 3.871748 2.575705 4.696803 2.676034 0.000000 3.498977 4.667984 4.949999 4.085386 2.709335 4.694066 2.329797 1.226861 0.000000 2.749757 4.111697 4.951553 4.644857 3.465491 5.558491 3.713682 1.227071 2.047178 0.000000 1.343099 2.393482 2.822541 2.392663 1.339247 3.351466 2.057304 1.609397 2.285494 2.285796 0.000000 4.145726 3.685706 3.724735 4.250552 4.633419 4.782218 5.372957 5.595549 6.421352 6.246195 4.599685 0.000000 4.096364 3.451098 3.812920 4.720160 5.167499 5.392311 6.069048 5.979353 6.945392 6.389028 4.915642 1.379813 0.000000 5.022761 4.186923 4.397690 5.416552 6.044398 5.979469 6.959785 7.032877 7.977752 7.424913 5.890978 2.102553 1.094575 0.000000 3.939277 3.559232 4.280126 5.175032 5.386758 5.985975 6.296112 5.724604 6.802653 5.971172 4.861577 2.104600 1.092723 1.872441 0.000000 3.572151 3.602994 3.789199 3.936225 3.891717 4.561319 4.487524 4.437270 5.242729 5.182836 3.725868 1.443640 2.445804 3.410002 2.651755 0.000000 3.449182 3.719830 4.279410 4.535011 4.279333 5.312646 4.909785 4.219720 5.191212 4.768133 3.758359 2.093229 2.578773 3.621772 2.307175 1.097688 0.000000 4.497023 4.621029 4.650618 4.561048 4.434900 5.017189 4.809356 4.900412 5.560499 5.767150 4.406994 2.095700 3.303654 4.135834 3.547150 1.101606 1.780671 0.000000 2.835474 2.962484 3.010713 2.923520 2.793948 3.589943 3.400159 3.635805 4.341581 4.488121 2.766106 2.128984 3.013695 3.989727 3.266447 1.105364 1.781866 1.782300 0.000000 4.918121 4.247865 3.784370 4.172590 4.855903 4.382791 5.496192 6.347368 6.983106 7.136289 5.200299 1.439358 2.423205 2.650236 3.397116 2.440408 3.375957 2.711441 2.767960 0.000000 5.534014 5.049644 4.519588 4.603805 5.147503 4.672742 5.596695 6.571590 7.096275 7.479536 5.587763 2.091982 3.319094 3.595800 4.175392 2.631621 3.645686 2.435307 2.995888 1.100664 0.000000 5.722337 4.889174 4.433321 5.014606 5.825658 5.175924 6.514929 7.352193 8.028097 8.073422 6.150499 2.089989 2.596782 2.346089 3.648922 3.367822 4.169068 3.638028 3.804227 1.099993 1.781826 0.000000 4.517273 3.722550 2.955880 3.295053 4.188218 3.394122 4.845095 6.039313 6.570748 6.849682 4.732094 2.123082 2.906398 3.177055 3.877104 2.850376 3.822419 3.262800 2.738161 1.108849 1.788534 1.787628 0.000000 3.041315 4.264921 4.845196 4.345238 3.143281 5.141848 3.220344 1.231294 2.039548 2.037726 2.278107 5.119707 5.627321 6.715490 5.316612 3.803524 3.479282 4.097436 3.211403 5.975131 6.076655 6.996669 5.869152 0.000000 2.121585 1.087018 2.192051 3.408254 3.808278 4.351498 4.896764 4.685535 5.595323 4.739315 3.353156 3.824926 3.189235 3.771580 3.185066 4.019073 3.991122 5.104294 3.637720 4.498857 5.431773 4.939931 4.106952 5.016436 0.000000 1.091001 2.157324 3.420153 3.811195 3.260726 4.895717 4.113216 2.659290 3.766824 2.409294 2.059858 4.605331 4.367154 5.310809 3.933188 3.983337 3.551398 4.911567 3.461136 5.595664 6.223340 6.350357 5.349779 3.037051 2.463897 0.000000 4.845763 3.746934 2.429117 2.834999 4.215616 2.531985 4.885802 6.631928 6.915479 7.274411 5.061897 4.790793 4.991052 5.123765 5.815138 5.302764 6.083408 5.928720 4.690644 4.090251 4.734010 4.364663 3.022116 7.016672 4.155621 5.840984 0.000000 5.094503 4.145511 2.786899 2.833132 4.149124 2.310211 4.674760 6.607977 6.830493 7.402718 5.123180 4.450253 4.937419 5.108107 5.836587 4.909675 5.821889 5.358285 4.331679 3.530004 3.969696 3.887820 2.443445 6.849974 4.679510 6.125617 1.103935 0.000000 5.724655 4.510699 3.328169 3.914198 5.292032 3.614293 5.981382 7.660354 7.989236 8.252218 6.072659 5.289967 5.343501 5.251879 6.227769 6.023262 6.799022 6.650159 5.546064 4.485667 5.181020 4.494410 3.517851 8.022265 4.705596 6.658703 1.095823 1.776342 0.000000 5.041428 4.084287 2.757308 2.832492 4.143462 2.351187 4.688020 6.624292 6.748603 7.244670 5.098008 5.683000 5.910041 6.131016 6.651054 6.005032 6.750810 6.618163 5.244922 5.050272 5.612422 5.419114 3.953403 7.169116 4.607542 6.063575 1.103421 1.786796 1.777430 0.000000 4.211607 2.835773 2.432535 3.750415 4.851507 4.164253 5.846959 6.624051 7.295675 6.940910 5.062877 4.161799 3.641288 3.609422 4.274071 4.958447 5.392079 5.881318 4.645483 4.052486 5.073957 4.085527 3.399774 6.939214 2.527033 4.880484 2.509567 3.253229 2.545592 3.245863 0.000000 5.281697 3.910301 3.327247 4.509992 5.724595 4.711928 6.658819 7.643087 8.265733 8.010838 6.066243 4.685613 4.202450 3.911238 4.962833 5.659866 6.187614 6.493148 5.426701 4.306383 5.296615 4.098985 3.666392 7.927093 3.605961 5.969459 2.553885 3.276268 2.119459 3.366900 1.096199 0.000000 4.027631 2.730615 2.706338 4.054332 4.984270 4.612441 6.014534 6.467052 7.275495 6.763019 5.000138 3.381212 2.638004 2.575522 3.247394 4.299210 4.631130 5.256815 4.198478 3.521902 4.606742 3.506610 3.148399 6.614473 2.221766 4.555387 3.290526 3.784388 3.395698 4.138915 1.102756 1.779766 0.000000 4.246026 2.924514 2.828114 4.164234 5.145810 4.671851 6.168741 6.732108 7.417545 6.871334 5.209617 5.004986 4.332113 4.348486 4.756213 5.675078 5.959146 6.668128 5.299067 5.072733 6.099572 5.138817 4.431200 7.187050 2.425729 4.789181 3.186600 4.094115 3.213575 3.639956 1.104214 1.780975 1.796102 0.000000 3.671072 2.428636 1.358909 2.427817 3.674394 2.721143 4.582098 5.784667 6.283461 6.286353 4.181166 3.975631 3.921114 4.170834 4.608033 4.476116 5.077277 5.299246 3.905899 3.691970 4.540312 4.039217 2.768248 6.153599 2.717995 4.578992 1.446648 2.121071 2.084020 2.121358 1.450178 2.086002 2.105768 2.126782 0.000000 C10H21BN3(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 0 172.93809999999993 AuxInfo=1/0/N:27,31,2,4,1,5,3,8,35,11;13,16,20,12/E:(1,2)(3,4)(5,6);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;1.3/rA:35nC3C3C3C3C3HHB4HHNNC3HHCHHHCHHHHHHCHHHCHHHN/rB:s1;s2;s3;s4;s4;s5;;s8;s8;s1s5s8;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s8;s2;s1;;s27;s27;s27;;s31;s31;s31;s3s27s31;/rC:-1.8006,-.1446,1.1884;-.4972,-.5818,1.2596;.1006,-1.2076,.1378;-.7324,-1.3686,-.995;-2.0286,-.8931,-.9707;-.3792,-1.853,-1.903;-2.6881,-.9909,-1.8343;-4.0278,.3885,.0267;-4.6483,-.2137,-.8436;-4.5199,.2613,1.1436;-2.5634,-.2762,.0908;1.215,2.3288,-.2173;1.5765,2.1725,1.1051;2.6516,2.1773,1.3103;.9154,2.6325,1.8436;-.1736,2.5047,-.5709;-.7145,2.992,.2507;-.2593,3.1436,-1.4642;-.6803,1.5474,-.792;2.0461,1.7354,-1.2317;1.8746,2.2295,-2.2001;3.1072,1.8567,-.9687;1.8449,.6522,-1.3575;-3.8481,1.5711,-.2655;.0547,-.4154,2.1812;-2.2825,.3504,2.0328;1.9288,-2.3458,-.9858;1.9277,-1.7285,-1.9011;2.9661,-2.6314,-.7778;1.3595,-3.2679,-1.1937;2.2155,-1.4057,1.3233;3.2516,-1.6817,1.0954;2.2002,-.3407,1.6091;1.8805,-2.0124,2.1829;1.3935,-1.6259,.149; 0.7411654 0.5567005 0.4096583 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= 815 815 815 815 815 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -582.477323052713 -582.625071037779 -0.147747985066 -582.778367641178 -0.153296603399 -582.778601398989 -0.000233757811 -582.778653567813 -0.000052168824 -582.778662752882 -0.000009185069 -582.778663344563 -0.000000591681 -582.778663516812 -0.000000172249 -582.778663574659 -0.000000057847 -582.778663592801 -0.000000018142 -582.778663596089 -0.000000003288 -582.778663596647 -0.000000000558 -582.778663596723 -0.000000000076 -582.778663596719 0.000000000004 -582.778663597 14 0.7547 5.793054290026e+02 -3.229327888445e+03 1.127593128181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571504672 LenY= 1570833092 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. 0.7547 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 C C C H H B H H N N C H H C H H H C H H H H H H C H H H C H H H N 13 13 13 13 13 1 1 11 1 1 14 14 13 1 1 13 1 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 14 0.00033 0.00425 0.00017 0.00048 0.00016 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00017 0.04055 0.09462 -0.00349 -0.00569 -0.00702 0.00051 0.00267 0.00668 -0.00123 0.00065 0.00176 0.00643 0.00001 0.00040 -0.00008 0.00163 -0.00001 -0.00000 0.00011 0.01204 -0.00017 -0.00074 0.00016 -0.00037 0.36604 4.78011 0.18871 0.53941 0.18110 -0.08757 -0.02494 0.02901 -0.03125 -0.01952 0.05391 13.10278 106.37093 -15.61606 -25.42418 -7.89262 2.25885 11.92228 29.84832 -1.38718 2.89792 7.85867 28.72319 0.04166 1.78919 -0.35905 1.83169 -0.04856 -0.01786 0.50594 13.53701 -0.75227 -3.28633 0.70469 -0.11907 0.13061 1.70566 0.06734 0.19247 0.06462 -0.03125 -0.00890 0.01035 -0.01115 -0.00697 0.01924 4.67540 37.95579 -5.57220 -9.07198 -2.81628 0.80601 4.25417 10.65062 -0.49498 1.03405 2.80417 10.24915 0.01487 0.63843 -0.12812 0.65359 -0.01733 -0.00637 0.18053 4.83034 -0.26843 -1.17265 0.25145 -0.04249 0.12210 1.59447 0.06295 0.17993 0.06041 -0.02921 -0.00832 0.00968 -0.01043 -0.00651 0.01798 4.37062 35.48152 -5.20896 -8.48059 -2.63269 0.75347 3.97685 9.95633 -0.46271 0.96664 2.62137 9.58102 0.01390 0.59681 -0.11977 0.61099 -0.01620 -0.00596 0.16876 4.51546 -0.25093 -1.09620 0.23506 -0.03972 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 -0.000133 0.002390 -0.002691 -0.000876 0.000426 -0.000769 0.000395 0.001263 0.000744 0.001046 0.002154 -0.314021 -0.360051 0.050211 -0.007212 0.014440 0.010216 0.002786 0.006538 -0.000193 -0.004996 0.004504 -0.004985 0.001680 -0.000856 0.002189 -0.001564 -0.001663 -0.000793 -0.000837 -0.012002 0.000125 -0.010218 -0.002647 -0.003598 0.004455 0.000819 0.005637 0.002548 0.000499 0.000868 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-0.164 0.386 2 C 13 0.8565 -0.2893 -0.4274 0.3857 -0.1915 0.9025 0.343 0.9379 0.0524 -0.0042 -0.0027 0.0069 -0.568 -0.361 0.929 -0.203 -0.129 0.331 -0.189 -0.12 0.31 3 C 13 0.8642 -0.4649 -0.1924 0.08 -0.2505 0.9648 0.4968 0.8492 0.1793 -0.0026 -0.0018 0.0045 -0.354 -0.248 0.602 -0.126 -0.088 0.215 -0.118 -0.083 0.201 4 C 13 0.6744 -0.4892 -0.553 0.2552 -0.5485 0.7963 0.6928 0.6782 0.2451 -0.0016 -9.0E-4 0.0025 -0.214 -0.125 0.339 -0.076 -0.045 0.121 -0.071 -0.042 0.113 5 C 13 0.886 -0.4553 0.0876 -0.3133 -0.4487 0.8369 0.3418 0.769 0.5403 -0.0012 -0.0011 0.0022 -0.63 -0.567 1.197 -0.225 -0.202 0.427 -0.21 -0.189 0.399 6 H 1 0.6915 -0.4858 -0.5347 0.0617 -0.6977 0.7137 0.7197 0.5265 0.4525 -8.0E-4 -7.0E-4 0.0016 -0.453 -0.375 0.828 -0.162 -0.134 0.295 -0.151 -0.125 0.276 7 H 1 -0.2108 0.3938 0.8947 -0.1943 0.8801 -0.4331 0.958 0.2652 0.109 -8.0E-4 -7.0E-4 0.0014 -0.132 -0.115 0.247 -0.047 -0.041 0.088 -0.044 -0.038 0.082 8 B 11 -0.3867 0.6387 0.6652 0.0707 -0.6987 0.7119 0.9195 0.3224 0.2251 -5.0E-4 -5.0E-4 0.001 -0.265 -0.254 0.518 -0.094 -0.09 0.185 -0.088 -0.085 0.173 9 H 1 -0.116 0.6497 0.7513 -0.2315 0.7179 -0.6565 0.9659 0.2501 -0.0671 -6.0E-4 -6.0E-4 0.0012 -0.32 -0.3 0.62 -0.114 -0.107 0.221 -0.107 -0.1 0.207 10 H 1 0.0219 0.8643 -0.5025 -0.3953 0.4691 0.7897 0.9183 0.1813 0.352 -0.0022 -4.0E-4 0.0026 -0.086 -0.016 0.101 -0.031 -0.006 0.036 -0.029 -0.005 0.034 11 N 14 0.8427 -0.3255 -0.4289 0.473 0.067 0.8785 0.2572 0.9432 -0.2104 -0.393 -0.3869 0.7799 -15.157 -14.922 30.079 -5.408 -5.325 10.733 -5.056 -4.977 10.033 12 N 14 0.4838 0.0499 0.8738 0.8513 -0.2583 -0.4566 0.2029 0.9648 -0.1674 -0.4152 -0.4096 0.8248 -55.72 -54.958 110.678 -19.882 -19.61 39.493 -18.586 -18.332 36.918 13 C 13 -0.1727 0.1498 0.9735 0.0294 0.9887 -0.1469 0.9845 -0.0033 0.1752 -0.0534 -0.0 0.0534 -28.508 -0.008 28.516 -10.172 -0.003 10.175 -9.509 -0.003 9.512 14 H 1 0.7094 -0.0693 0.7014 0.3596 0.8914 -0.2757 -0.6061 0.4478 0.6573 -0.0536 -3.0E-4 0.0539 -28.598 -0.163 28.762 -10.205 -0.058 10.263 -9.539 -0.055 9.594 15 H 1 0.0371 0.948 0.3161 -0.4004 -0.2758 0.8739 0.9156 -0.159 0.3693 -0.0128 -0.0054 0.0183 -1.724 -0.73 2.454 -0.615 -0.26 0.876 -0.575 -0.243 0.818 16 C 13 0.1963 0.7531 0.628 -0.2985 -0.5641 0.7698 0.934 -0.3386 0.1141 -0.0069 -0.0057 0.0126 -3.692 -3.029 6.721 -1.317 -1.081 2.398 -1.232 -1.01 2.242 17 H 1 0.6992 0.2192 -0.6804 0.0952 0.9148 0.3926 0.7085 -0.3393 0.6188 -0.0063 -0.0055 0.0118 -3.348 -2.927 6.275 -1.195 -1.044 2.239 -1.117 -0.976 2.093 18 H 1 -0.1802 0.9824 -0.0496 -0.4836 -0.0445 0.8742 0.8566 0.1815 0.4831 -0.0059 -0.0048 0.0107 -3.163 -2.541 5.704 -1.129 -0.907 2.035 -1.055 -0.848 1.903 19 H 1 0.4601 0.8848 0.0736 0.7058 -0.4147 0.5743 -0.5387 0.2123 0.8153 -0.0156 -0.0068 0.0224 -2.091 -0.914 3.006 -0.746 -0.326 1.072 -0.698 -0.305 1.003 20 C 13 0.8902 -0.3574 0.2824 0.3593 0.932 0.0471 -0.28 0.0595 0.9581 -0.0066 -0.0054 0.012 -3.528 -2.889 6.417 -1.259 -1.031 2.29 -1.177 -0.964 2.14 21 H 1 0.5475 0.6807 0.4867 -0.36 0.7167 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1.44124 1.45181 1.45742 1.46087 1.47112 1.47703 1.48209 1.49621 1.49996 1.50581 1.51574 1.51948 1.52182 1.52623 1.53367 1.54226 1.54725 1.55462 1.55756 1.57710 1.58098 1.58728 1.59748 1.60661 1.61710 1.62446 1.62652 1.62979 1.64145 1.64618 1.65172 1.66481 1.66694 1.67656 1.69317 1.71108 1.71903 1.72366 1.72789 1.73765 1.75602 1.75733 1.77734 1.78409 1.79867 1.81300 1.81575 1.82778 1.82941 1.84657 1.85140 1.86599 1.87894 1.89024 1.89732 1.91507 1.92442 1.93119 1.94590 1.95862 1.96724 1.97556 1.99110 2.00650 2.02010 2.03955 2.05094 2.07186 2.08653 2.10016 2.11345 2.15138 2.16050 2.17740 2.18773 2.19898 2.21226 2.22202 2.23793 2.25164 2.26056 2.28097 2.28552 2.29578 2.30827 2.32080 2.33416 2.34485 2.35697 2.36721 2.37107 2.37975 2.41563 2.43341 2.45221 2.47035 2.47898 2.49038 2.50341 2.53266 2.54971 2.55698 2.57210 2.60405 2.61087 2.62611 2.63358 2.63944 2.64205 2.65413 2.67937 2.68320 2.68587 2.69995 2.70673 2.72697 2.73835 2.74507 2.75435 2.76058 2.76528 2.77664 2.78102 2.79493 2.80750 2.82330 2.82711 2.84776 2.86007 2.86113 2.87696 2.88012 2.88349 2.89766 2.89980 2.91157 2.92133 2.92631 2.93211 2.94286 2.94860 2.95286 2.95937 2.96820 2.97596 2.98553 2.99642 3.00823 3.01554 3.01777 3.02583 3.03395 3.04633 3.05158 3.05622 3.06011 3.07532 3.08667 3.08911 3.10304 3.10926 3.11598 3.11875 3.12356 3.13080 3.14033 3.14804 3.16288 3.16671 3.17222 3.17766 3.20036 3.20778 3.21320 3.21755 3.22732 3.23322 3.24143 3.25411 3.26142 3.27611 3.27913 3.28619 3.28804 3.29656 3.30779 3.31400 3.32513 3.32715 3.34334 3.35279 3.36085 3.37839 3.38115 3.38553 3.40029 3.40729 3.41194 3.41831 3.42581 3.43530 3.44354 3.45098 3.45441 3.46083 3.47098 3.47283 3.48209 3.48293 3.49095 3.50052 3.50251 3.51510 3.52132 3.53182 3.53724 3.54391 3.54786 3.55278 3.55773 3.56388 3.57620 3.58001 3.59026 3.60137 3.61068 3.61665 3.62838 3.64100 3.64630 3.65061 3.65467 3.67256 3.68008 3.68527 3.69315 3.71214 3.71984 3.72130 3.73069 3.75087 3.76638 3.78011 3.78755 3.79604 3.79835 3.81104 3.81845 3.82350 3.83337 3.84457 3.86084 3.86592 3.87257 3.87653 3.89413 3.90206 3.90580 3.91933 3.92874 3.93350 3.93757 3.94498 3.95527 3.95754 3.97041 3.97806 3.98702 3.98838 3.99812 4.00688 4.00744 4.02134 4.02971 4.03437 4.03930 4.04893 4.06035 4.06516 4.08673 4.09271 4.09643 4.10661 4.11603 4.12394 4.12950 4.13040 4.13913 4.13974 4.14919 4.15447 4.16133 4.16248 4.16882 4.18572 4.19598 4.21089 4.21890 4.22085 4.23430 4.23718 4.24135 4.24655 4.25371 4.26063 4.26672 4.27079 4.27745 4.29092 4.30096 4.30331 4.31118 4.32049 4.32653 4.33030 4.34230 4.35527 4.35637 4.36409 4.37367 4.37534 4.39264 4.40534 4.41548 4.43181 4.44434 4.45176 4.45925 4.46253 4.47671 4.49887 4.50737 4.51633 4.52698 4.56016 4.58357 4.58796 4.59241 4.60601 4.62666 4.63059 4.64735 4.65687 4.66390 4.70589 4.70819 4.72132 4.73904 4.74380 4.75769 4.75965 4.77221 4.78729 4.79111 4.79960 4.80611 4.82082 4.83050 4.83594 4.86647 4.87712 4.89381 4.91513 4.91842 4.94697 4.96354 4.98432 5.00290 5.00473 5.01942 5.02637 5.03684 5.04095 5.05205 5.06215 5.07353 5.07926 5.08382 5.09635 5.09858 5.09948 5.10563 5.11511 5.12012 5.13481 5.14407 5.15326 5.16313 5.17838 5.18083 5.20609 5.21097 5.22015 5.23118 5.23674 5.24467 5.26201 5.26785 5.30050 5.30806 5.30987 5.32711 5.33603 5.34662 5.34975 5.35861 5.36535 5.37332 5.37590 5.38626 5.39722 5.40238 5.40652 5.42580 5.43632 5.46563 5.47451 5.48329 5.48588 5.49881 5.50558 5.51467 5.51878 5.53002 5.54414 5.55392 5.56030 5.58276 5.58587 5.60069 5.61171 5.63199 5.66243 5.66514 5.68070 5.69970 5.71042 5.72371 5.73015 5.74689 5.76285 5.76400 5.79336 5.79743 5.82425 5.83305 5.85028 5.88706 6.01129 6.01678 6.05872 6.06895 6.10241 6.13289 6.15647 6.18377 6.19796 6.31389 6.32280 6.35229 6.83582 16.04973 23.14247 23.26218 23.29166 23.46198 23.56736 23.66240 23.68746 23.75070 23.80762 23.84053 32.99950 33.01714 33.24889 2-A. 8.9342 -2.9669 -0.8326 9.4507 -119.3939 -88.0646 -83.1922 -1.0880 -0.4904 1.3302 -22.5103 8.8190 13.6914 -1.0880 -0.4904 1.3302 231.9506 -18.2429 -1.4177 23.8257 -31.4121 -4.2239 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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)|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) GINC-NODO01 CECILIA 2024-12-02T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-582.7786636 S2=0.754669 S2-1=0. S2A=0.750013 RMSD=5.280e-09 Dipole=-3.5983256,0.839771,0.4145898 Quadrupole=-9.481657,-0.5119131,9.9935701,10.8413705,0.1596862,-1.5919598 PG=C01 [X(C10H21B1N3)] 0 1.4584906822 -0.9984919828 -1.35441852 0 0.1210584488 -0.6746694392 -1.3930116163 0 -0.7127477023 -0.9825032782 -0.2896485074 0 -0.0866969604 -1.6530534703 0.7880692305 0 1.2644344262 -1.9327576286 0.7345235391 0 -0.6390512476 -1.9524586988 1.6764138395 0 1.7756265427 -2.4358046433 1.5566358972 0 3.6347821352 -1.8200753471 -0.266980436 0 3.8457820585 -2.7295520974 0.5289584683 0 3.9801517478 -2.0935005768 -1.4122582607 0 2.0404081218 -1.6042648954 -0.3064081093 0 0.216501588 2.5651705103 0.3616271366 0 -0.1784790475 2.7346825894 -0.9495326716 0 -1.0887412684 3.3230930445 -1.1021435883 0 0.6228060118 2.8368650159 -1.6854292779 0 1.4889610278 1.9517500092 0.6593846867 0 2.2023748224 2.1474090139 -0.1515886466 0 1.9037839245 2.3717314043 1.589477895 0 1.4126437516 0.856716604 0.7894126843 0 -0.7984924073 2.4167932674 1.371340963 0 -0.3872582779 2.6628201812 2.3622087676 0 -1.6354159388 3.1012054622 1.1685490466 0 -1.2009907279 1.3843866919 1.4123136453 0 4.1099731336 -0.7501241597 0.1144414706 0 -0.2628008652 -0.1655738581 -2.2733984128 0 2.125846237 -0.7633317738 -2.1848512281 0 -2.8616061556 -1.0747170863 0.8392943586 0 -2.5298677471 -0.6303003129 1.7938179156 0 -3.8935820103 -0.7515644432 0.6620192577 0 -2.8662067656 -2.1719881929 0.9555371472 0 -2.6165203719 0.0650397008 -1.3830504464 0 -3.6406039773 0.3591019515 -1.1253057144 0 -2.0406987191 0.9812904673 -1.5951472379 0 -2.657360915 -0.5524346337 -2.2975706097 0 -2.0309905546 -0.6532863953 -0.2676226663