Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 11-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 70 71 340 (5D, 7F) def2SVP 99 99 C1[X(C12H18BIN3)] C1[X(C12H18BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 323.86396999999994 0 2 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12,11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:35nC3C3C3C3C3NHHHHICC3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.4517,-1.1321,-1.2017;2.9004,-2.4218,-1.2008;3.1584,-3.1231,-.0003;2.903,-2.4207,1.2002;2.4542,-1.1311,1.201;2.2257,-.4082,-.0004;3.5333,-4.1417,-.0002;3.0759,-2.8918,-2.1639;3.0805,-2.8899,2.1633;2.2964,-.5542,2.1001;-1.068,.054,.0012;-2.9377,-.584,-.0003;1.3922,2.8653,1.2553;1.3906,2.8645,-1.257;.9536,3.5858,-.0007;1.3502,3.4468,2.2001;1.3473,3.4456,-2.2022;-.1562,3.6318,0;2.1105,.9795,-.0004;1.7605,1.6367,1.288;1.7588,1.636,-1.2894;1.2682,4.647,-.0012;2.2921,-.556,-2.1009;-4.0779,.5358,-.1202;-3.9979,1.1098,-1.0607;-5.0754,-.0128,-.1006;-4.048,1.2463,.7273;-3.4088,-1.3947,1.2921;-2.8099,-2.3099,1.4484;-3.3372,-.7866,2.2111;-4.4962,-1.689,1.1183;-3.3394,-1.5896,-1.174;-3.2195,-1.1186,-2.1763;-2.7299,-2.5048,-1.1616;-4.4314,-1.8486,-1.0228; /usr/local/CompChem/Gaussian/g16/g16 Output=30_tBuI_a.log chk=30_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 1 1 1 11 14 14 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 1 1 1 3 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 24 24 24 28 28 28 32 32 32 2 6 23 3 8 4 7 5 9 6 10 11 19 12 19 24 28 32 15 16 20 15 17 21 18 22 20 21 25 26 27 29 30 31 33 34 35 1.3655 1.4207 1.0798 1.4141 1.086 1.4141 1.0854 1.3655 1.086 1.4206 1.0799 3.326 1.3924 1.9756 3.3105 1.6026 1.5968 1.5969 1.513 1.1102 1.283 1.513 1.1104 1.283 1.1107 1.1069 1.4881 1.4887 1.1047 1.1386 1.1063 1.1049 1.1043 1.1398 1.1138 1.0996 1.1325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 6 11 11 11 24 24 28 15 15 16 15 15 17 13 13 13 14 14 18 6 6 11 11 20 13 14 12 12 12 25 25 26 12 12 12 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 23 23 3 8 8 4 7 7 5 9 9 6 10 10 5 11 19 11 19 12 24 28 32 28 32 32 16 20 20 17 21 21 14 18 22 18 22 22 20 21 20 21 21 19 19 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 122.2059 123.5779 114.1276 121.9354 117.4697 120.5819 116.192 121.9045 121.9034 121.9373 120.5816 117.4682 122.2066 123.5778 114.1269 115.4802 103.2233 121.3992 103.2705 121.3625 153.1715 116.5996 116.2668 116.2308 101.8527 101.8928 101.5943 116.4883 124.0862 119.389 116.4946 124.0796 119.3895 112.2422 107.9922 111.9942 107.9932 111.9962 104.1371 117.362 117.3236 84.1016 84.0813 119.9573 117.9248 117.9177 112.0334 106.5804 111.8492 109.1745 108.457 108.661 112.0318 112.0167 106.8035 107.6546 108.9587 109.3253 111.5929 112.112 106.7634 107.5995 108.7053 110.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 12 12 11 11 19 19 7 7 -1 -2 177.3924 estimate D2E/DX2|estimate D2E/DX2 179.916 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 23 23 2 2 2 23 23 23 1 1 8 8 2 2 7 7 3 3 9 9 4 4 4 10 10 10 1 5 1 1 5 5 6 6 6 24 24 28 28 32 32 11 11 11 28 28 28 32 32 32 11 11 11 24 24 24 32 32 32 11 11 11 24 24 24 28 28 28 16 16 16 20 20 20 15 16 17 17 17 21 21 21 15 17 6 11 21 6 11 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 19 19 19 19 12 12 12 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 15 15 15 15 15 15 20 20 15 15 15 15 15 15 21 21 20 20 20 21 21 21 3 8 3 8 5 11 19 5 11 19 4 7 4 7 5 9 5 9 6 10 6 10 1 11 19 1 11 19 12 12 20 21 20 21 24 28 32 20 21 20 21 20 21 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 14 18 22 14 18 22 19 19 13 18 22 13 18 22 19 19 13 13 13 14 14 14 0.5369 -178.1628 176.9134 -1.7862 -2.0655 -113.9777 163.0217 -178.758 69.3297 -13.6708 1.0657 -178.795 179.7255 -0.1352 -1.0611 -179.7242 178.7996 0.1365 -0.5462 -176.9185 178.1566 1.7844 2.0701 113.9547 -163.023 178.7588 -69.3566 13.6656 60.1297 -60.4982 174.9641 20.7736 -20.8233 -175.0139 -175.0723 64.7101 -54.8291 65.2891 -55.5676 -55.7482 -176.6049 -173.9332 65.2101 60.8561 -179.7906 -61.1657 -171.4956 -52.1423 66.4825 -66.7775 52.5758 171.2006 -60.3147 60.7858 -179.5447 171.8234 -67.0761 52.5934 66.871 -172.0285 -52.359 -61.3132 59.4709 -179.9615 66.557 -172.6589 -52.0913 171.4777 -67.7382 52.8294 164.5168 -76.5552 37.5325 -17.699 101.229 -144.6833 16.1995 -166.0766 -164.517 76.5556 -37.5338 17.697 -101.2304 144.6801 -16.1942 166.08 -166.4292 -92.6225 -12.9454 166.4377 92.6326 12.9439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 358 A 340 A 593 358 1393.0587974500 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 96 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00089 0.00213 0.00261 0.00303 0.00413 0.00577 0.00861 0.01065 0.01520 0.01592 0.01740 0.01793 0.01918 0.01973 0.02051 0.02205 0.02228 0.02257 0.02287 0.02469 0.02504 0.03256 0.03662 0.03898 0.04962 0.05105 0.05262 0.05297 0.05406 0.05634 0.05690 0.05726 0.06029 0.06469 0.07388 0.10070 0.11174 0.11931 0.12580 0.14359 0.15036 0.15260 0.15371 0.15789 0.15905 0.15986 0.15996 0.16027 0.16040 0.16057 0.16078 0.16124 0.16165 0.16362 0.16664 0.16753 0.17401 0.17700 0.18970 0.20547 0.21873 0.22345 0.22774 0.23443 0.25933 0.28647 0.29197 0.29706 0.29910 0.30402 0.30625 0.31121 0.32012 0.32569 0.32613 0.32752 0.32951 0.33076 0.33306 0.33518 0.34078 0.34499 0.35187 0.35337 0.35378 0.35521 0.36086 0.36176 0.37063 0.38829 0.41122 0.42847 0.45572 0.47940 0.52568 0.53677 0.67739 0.71122 -4.41970610e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.58593 2.64030 2.05746 2.66598 2.06279 2.66791 2.05938 2.58540 2.06250 2.63979 2.05759 8.31219 2.72741 4.20426 7.49093 2.87770 2.87968 2.87823 2.84507 2.08850 2.40293 2.84328 2.08832 2.40440 2.09412 2.08653 2.75694 2.76086 2.07532 2.08570 2.07797 2.07721 2.07725 2.08567 2.07338 2.07718 2.08527 2.12393 2.15873 2.00052 2.11209 2.06263 2.10847 2.04367 2.11995 2.11950 2.11306 2.10784 2.06228 2.12284 2.16083 1.99945 2.05023 1.91845 2.11957 1.66844 2.11279 1.24172 1.87460 1.86969 1.86857 1.94677 1.95240 1.94658 2.02262 2.17380 2.08675 2.02268 2.17450 2.08597 1.96901 1.89977 1.93393 1.89382 1.93286 1.82836 2.07006 2.06003 1.43917 1.57825 2.15308 2.03244 2.03088 1.96044 1.89155 1.94812 1.88509 1.89094 1.88529 1.95199 1.95251 1.89148 1.89571 1.88473 1.88509 1.95563 1.94999 1.89412 1.89513 1.87937 1.88712 1.77369 2.11143 -0.00741 3.13876 3.13638 -0.00063 0.03126 -1.84975 -3.07382 -3.11235 1.28982 0.06576 -0.01595 3.13723 3.12094 -0.00907 0.01499 -3.12712 -3.13818 0.00289 0.00938 3.13732 -3.13171 -0.00376 -0.03222 1.99055 3.07301 3.12184 -1.13857 -0.05611 0.32265 -1.80495 -3.07861 0.05787 0.10080 -3.04591 -1.15655 3.03310 0.94301 2.52817 0.37781 1.07312 -1.07725 -1.65636 2.47646 1.03195 3.11321 -1.09591 3.07571 -1.12621 0.94785 -1.01359 1.06767 -3.14145 -1.06304 1.06808 -3.13869 -3.10978 -0.97865 1.09776 0.97631 3.10743 -1.09934 -1.05350 1.07768 -3.12642 0.99567 3.12685 -1.07726 -3.09353 -0.96235 1.11673 2.95765 -1.22245 0.77922 -0.19057 1.91252 -2.36900 0.01802 -3.13043 -2.97390 1.20279 -0.79488 0.17724 -1.92925 2.35626 0.00549 -3.12623 -2.95142 -1.29696 0.19558 2.93953 1.21051 -0.20745 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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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-0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00010 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00024 -0.00009 0.00002 -0.00001 -0.00003 -0.00005 -0.00003 0.00004 -0.00001 0.00001 0.00008 0.00004 0.00000 0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00000 0.00003 -0.00007 0.00001 -0.00016 -0.00011 -0.00013 -0.00011 -0.00010 -0.00009 0.00009 0.00010 0.00007 -0.00000 0.00000 -0.00004 -0.00004 -0.00011 -0.00011 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 -0.00011 -0.00010 -0.00009 -0.00006 -0.00005 -0.00004 -0.00005 -0.00000 0.00006 0.00005 0.00004 0.00011 0.00010 0.00010 -0.00003 0.00003 0.00016 0.00003 0.00015 -0.00012 -0.00004 -0.00011 2.58593 2.64030 2.05746 2.66597 2.06279 2.66791 2.05938 2.58539 2.06250 2.63979 2.05759 8.31123 2.72735 4.20424 7.49024 2.87771 2.87967 2.87823 2.84508 2.08850 2.40294 2.84329 2.08832 2.40441 2.09413 2.08653 2.75694 2.76087 2.07531 2.08571 2.07797 2.07722 2.07725 2.08568 2.07339 2.07719 2.08528 2.12393 2.15873 2.00053 2.11209 2.06262 2.10847 2.04366 2.11996 2.11950 2.11306 2.10784 2.06228 2.12285 2.16082 1.99945 2.05023 1.91837 2.11958 1.66843 2.11279 1.24185 1.87460 1.86969 1.86857 1.94676 1.95239 1.94660 2.02262 2.17379 2.08675 2.02268 2.17450 2.08597 1.96900 1.89978 1.93394 1.89383 1.93284 1.82836 2.07006 2.06004 1.43916 1.57835 2.15307 2.03245 2.03087 1.96044 1.89155 1.94812 1.88509 1.89094 1.88529 1.95200 1.95250 1.89148 1.89571 1.88472 1.88510 1.95564 1.94999 1.89411 1.89513 1.87938 1.88711 1.77393 2.11134 -0.00740 3.13875 3.13635 -0.00069 0.03122 -1.84971 -3.07383 -3.11234 1.28991 0.06579 -0.01595 3.13724 3.12096 -0.00903 0.01499 -3.12713 -3.13820 0.00287 0.00937 3.13731 -3.13171 -0.00378 -0.03219 1.99048 3.07301 3.12188 -1.13864 -0.05610 0.32249 -1.80506 -3.07873 0.05775 0.10070 -3.04600 -1.15646 3.03320 0.94308 2.52817 0.37781 1.07308 -1.07729 -1.65647 2.47636 1.03191 3.11317 -1.09595 3.07567 -1.12626 0.94781 -1.01362 1.06764 -3.14148 -1.06318 1.06794 -3.13883 -3.10991 -0.97878 1.09763 0.97619 3.10731 -1.09946 -1.05354 1.07764 -3.12647 0.99562 3.12680 -1.07732 -3.09359 -0.96240 1.11667 2.95754 -1.22255 0.77912 -0.19063 1.91247 -2.36904 0.01796 -3.13043 -2.97384 1.20284 -0.79484 0.17735 -1.92915 2.35636 0.00546 -3.12620 -2.95126 -1.29693 0.19573 2.93941 1.21047 -0.20755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.000909 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.420801e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 24 24 24 28 28 28 32 32 32 2 6 23 3 8 4 7 5 9 6 10 11 19 12 19 24 28 32 15 16 20 15 17 21 18 22 20 21 25 26 27 29 30 31 33 34 35 1.3684 1.3972 1.0888 1.4108 1.0916 1.4118 1.0898 1.3681 1.0914 1.3969 1.0888 4.3986 1.4433 2.2248 3.964 1.5228 1.5239 1.5231 1.5055 1.1052 1.2716 1.5046 1.1051 1.2724 1.1082 1.1041 1.4589 1.461 1.0982 1.1037 1.0996 1.0992 1.0992 1.1037 1.0972 1.0992 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 6 11 11 11 24 24 28 15 15 16 15 15 17 13 13 13 14 14 18 6 6 11 11 20 13 14 12 12 12 25 25 26 12 12 12 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 23 23 3 8 8 4 7 7 5 9 9 6 10 10 5 11 19 11 19 12 24 28 32 28 32 32 16 20 20 17 21 21 14 18 22 18 22 22 20 21 20 21 21 19 19 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 121.692 123.6863 114.6215 121.0136 118.1797 120.8062 117.0936 121.4645 121.4385 121.0696 120.7704 118.16 121.6298 123.8063 114.5598 117.4698 109.9188 121.4426 95.5946 121.0538 71.1454 107.4069 107.1254 107.061 111.5415 111.8645 111.5309 115.8874 124.5494 119.5621 115.891 124.5896 119.5171 112.8159 108.8491 110.8061 108.5077 110.7444 104.7573 118.6059 118.0309 82.4582 90.427 123.3625 116.4505 116.3606 112.3251 108.3777 111.6193 108.0078 108.343 108.0193 111.8408 111.8708 108.3738 108.6162 107.9869 108.008 112.0494 111.7259 108.5249 108.5831 107.6802 108.1239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 12 11 19 7 -1 101.6252 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 23 23 2 2 2 23 23 23 1 1 8 8 2 2 7 7 3 3 9 9 4 4 4 10 10 10 1 5 1 1 5 5 6 6 6 24 24 28 28 32 32 11 11 11 28 28 28 32 32 32 11 11 11 24 24 24 32 32 32 11 11 11 24 24 24 28 28 28 16 16 16 20 20 20 15 16 17 17 17 21 21 21 15 17 6 11 21 6 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 19 19 19 19 12 12 12 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 15 15 15 15 15 15 20 20 15 15 15 15 15 15 21 21 20 20 20 21 21 3 8 3 8 5 11 19 5 11 19 4 7 4 7 5 9 5 9 6 10 6 10 1 11 19 1 11 19 12 12 20 21 20 21 24 28 32 20 21 20 21 20 21 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 14 18 22 14 18 22 19 19 13 18 22 13 18 22 19 19 13 13 13 14 14 -0.4248 179.8377 179.7012 -0.0363 1.7908 -105.9832 -176.1172 -178.3245 73.9015 3.7675 -0.9141 179.7498 178.8165 -0.5196 0.8591 -179.1708 -179.8046 0.1655 0.5372 179.7552 -179.4336 -0.2156 -1.846 114.0504 176.0706 178.8684 -65.2352 -3.215 18.4865 -103.4161 -176.3913 3.3155 5.7755 -174.5178 -66.2656 173.7839 54.0304 144.8535 21.6467 61.485 -61.7218 -94.9023 141.8909 59.1262 178.3737 -62.791 176.2252 -64.5273 54.308 -58.0744 61.1731 -179.9916 -60.9079 61.1967 -179.8336 -178.1773 -56.0726 62.8971 55.9382 178.0429 -62.9874 -60.3609 61.7467 -179.1307 57.0475 179.1552 -61.7223 -177.2462 -55.1386 63.984 169.4609 -70.0411 44.6458 -10.9186 109.5794 -135.7337 1.0323 -179.3602 -170.3919 68.9148 -45.5432 10.1551 -110.5381 135.0038 0.3147 -179.1198 -169.1037 -74.3102 11.2062 168.4225 69.3573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0250434242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.86396999999994 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-39.2366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12,11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:35nC3C3C3C3C3NHHHHICC3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:1.3767,-.7683,-1.5575;1.5528,-2.0989,-1.8238;2.0899,-2.9698,-.8525;2.4522,-2.4033,.3889;2.27,-1.0702,.6368;1.7104,-.2174,-.3176;2.2295,-4.0314,-1.0552;1.2701,-2.4689,-2.8111;2.8859,-3.0195,1.1785;2.5295,-.588,1.5779;-1.9453,.6472,1.9707;-2.4345,-.8012,.3543;1.4574,2.8516,1.5877;.3308,3.1106,-.6374;.5141,3.6703,.7472;1.771,3.3077,2.5443;-.2165,3.7544,-1.3495;-.4744,3.703,1.2471;1.4463,1.1686,-.014;1.892,1.6997,1.2697;.749,1.9704,-1.0167;.8419,4.7238,.7029;.971,-.0573,-2.2754;-2.2524,-.0797,-.9743;-1.2293,.2963,-1.1081;-2.4629,-.7934,-1.7895;-2.9479,.7661,-1.0747;-3.8807,-1.2342,.5624;-4.0242,-1.7271,1.5343;-4.5761,-.3857,.4931;-4.1446,-1.9571,-.2287;-1.4735,-1.974,.4993;-.4261,-1.663,.3991;-1.5967,-2.4839,1.4652;-1.6852,-2.7019,-.3026; 0.000000 1.368414 0.000000 2.419136 1.410777 0.000000 2.760184 2.407842 1.411796 0.000000 2.388330 2.761732 2.420452 1.368132 0.000000 1.397184 2.415275 2.829406 2.414065 1.396919 0.000000 3.409874 2.186983 1.089777 2.187633 3.410719 3.919165 0.000000 2.115399 1.091584 2.181560 3.412013 3.852803 3.388283 2.538673 0.000000 3.851158 3.411523 2.181973 1.091430 2.114808 3.387022 2.538593 4.339480 0.000000 3.345481 3.848171 3.431132 2.171402 1.088828 2.097932 4.345126 4.938337 2.489693 0.000000 5.048515 5.845967 6.110235 5.580817 4.743131 4.398620 6.962286 6.550856 6.116565 4.658681 0.000000 4.264008 4.725084 5.160331 5.142756 4.720639 4.239403 5.845794 5.150232 5.822953 5.116982 2.224801 0.000000 4.796105 6.012934 6.343716 5.480950 4.116452 3.621208 7.413265 6.905966 6.056195 3.602816 4.072385 5.478242 0.000000 4.121465 5.480902 6.333370 5.996411 4.781550 3.616786 7.401857 6.061212 6.885048 4.839553 4.248655 4.892133 2.507446 0.000000 5.075142 6.401033 7.009477 6.385434 5.056496 4.204690 8.093662 7.136030 7.110908 4.783856 4.084719 5.370594 1.505548 1.504598 0.000000 5.796041 6.954108 7.144652 6.142082 4.801417 4.541001 8.187096 7.893054 6.568196 4.084798 4.606264 6.274142 1.105188 3.498012 2.222849 0.000000 4.799595 6.133237 7.126050 6.932638 5.779704 4.533524 8.166230 6.563168 7.867730 5.913268 4.864875 5.345643 3.499233 1.105090 2.221965 4.394552 0.000000 5.593299 6.870398 7.450481 6.825601 5.539669 4.753034 8.510720 7.589764 7.515873 5.248386 3.467774 4.992733 2.138396 2.133161 1.108163 2.623119 2.609884 0.000000 2.477702 3.736820 4.271253 3.732697 2.472746 1.443281 5.360751 4.592008 4.586375 2.606378 3.964032 4.367664 2.323349 2.324680 2.776115 3.350508 3.351820 3.420871 0.000000 3.788055 4.910617 5.132871 4.233698 2.866323 2.495544 6.193875 5.866558 4.823557 2.394782 4.040282 5.080442 1.271578 2.839835 2.460688 2.055490 3.940532 3.100574 1.458909 0.000000 2.861265 4.225741 5.121526 4.899589 3.780580 2.489862 6.181780 4.816492 5.855265 4.055554 4.234896 4.438023 2.839272 1.272355 2.460949 3.938764 2.055627 3.102150 1.460986 2.570448 0.000000 5.963078 7.310202 7.947773 7.313478 5.967754 5.119667 9.037086 8.016616 8.022589 5.641672 5.098436 6.432858 2.160267 2.158659 1.104143 2.501872 2.504524 1.752286 3.676711 3.250986 3.247598 0.000000 1.088762 2.170407 3.429134 3.846576 3.345754 2.098823 4.343466 2.488415 4.936664 4.190254 5.199033 4.366487 4.860230 3.623349 4.820774 5.932340 4.098326 5.351343 2.615857 4.062329 2.396887 5.634325 0.000000 3.739675 4.390703 5.217556 5.421370 4.901963 4.019245 5.975735 4.635719 6.299164 5.444160 3.048894 1.522813 5.377719 4.118903 4.967945 6.327984 4.357320 4.733459 4.020124 5.037685 3.635031 5.954990 3.476193 0.000000 2.850785 3.740257 4.663669 4.804453 4.142134 3.087186 5.540303 4.098014 5.758314 4.703728 3.180298 2.189879 4.584248 3.252081 4.226762 5.604473 3.611407 4.209800 3.019429 4.167224 2.593187 5.212683 2.515785 1.098211 0.000000 3.846765 4.222723 5.132528 5.612146 5.325819 4.462625 5.748241 4.217376 6.509598 6.025436 4.059838 2.144047 6.329375 4.937021 5.934869 7.316225 5.091397 5.778701 4.720625 5.877044 4.307241 6.897359 3.545415 1.103707 1.781481 0.000000 4.614103 5.387525 6.275764 6.430279 5.790308 4.820808 7.058402 5.592094 7.310318 6.234692 3.208352 2.182202 5.553795 4.054429 4.872317 6.467210 4.057831 4.487176 4.538301 5.458230 3.888549 5.760724 4.180619 1.099612 1.781935 1.782742 0.000000 5.687822 5.996966 6.376644 6.442244 6.153304 5.750503 6.911924 6.279723 7.025215 6.522165 3.044426 1.523860 6.799988 6.168741 6.588044 7.516472 6.478186 6.037199 5.872155 6.513944 5.847765 7.603907 5.742525 2.518971 3.487449 2.781289 2.747888 0.000000 6.296729 6.520532 6.680034 6.611587 6.391697 6.212436 7.150076 6.889272 7.038917 6.652042 3.185813 2.185578 7.142476 6.861917 7.095620 7.742900 7.270583 6.493848 6.380331 6.842080 6.554558 8.123023 6.500305 3.485125 4.345983 3.789082 3.765777 1.099213 0.000000 6.307773 6.772461 7.274856 7.312942 6.881753 6.340819 7.874270 7.031031 7.942822 7.190758 3.189256 2.185966 6.934101 6.130304 6.513561 7.624565 6.288228 5.840445 6.240404 6.840210 6.015610 7.450220 6.208307 2.765223 3.772258 3.137220 2.536858 1.099233 1.785503 0.000000 5.802110 5.918137 6.346928 6.640689 6.533219 6.108663 6.753848 6.020754 7.248252 7.048518 4.056692 2.144896 7.603017 6.773394 7.370509 8.390581 7.021931 6.905521 6.408963 7.215131 6.324059 8.388546 5.828197 2.767823 3.788164 2.572631 3.092510 1.103689 1.782039 1.782294 0.000000 3.715944 3.817160 3.939142 3.950707 3.853532 3.726973 4.512389 4.327934 4.534229 4.371298 3.042681 1.523095 5.749876 5.513690 5.989177 6.527213 6.149156 5.812563 4.320278 5.041429 4.774491 7.089591 4.165116 2.523156 2.792385 2.758859 3.486970 2.519044 2.763701 3.485485 2.768559 0.000000 2.806980 3.007828 3.099060 2.972027 2.770732 2.677349 3.843975 3.719095 3.662925 3.358680 3.180385 2.185939 5.034115 4.943166 5.426775 5.842690 5.696472 5.432870 3.419773 4.176054 4.072711 6.518535 3.418038 2.780015 2.599164 3.113655 3.798935 3.484902 3.773460 4.343145 3.782570 1.097186 0.000000 4.574011 4.569975 4.381609 4.190283 4.199513 4.387747 4.835980 5.148344 4.523562 4.542245 3.190711 2.183463 6.148962 6.279714 6.545643 6.785824 6.981672 6.291685 4.978824 5.450816 5.612730 7.647095 5.145240 3.487324 3.806099 3.768502 4.340424 2.755661 2.543691 3.771539 3.104662 1.099197 1.783458 0.000000 3.832663 3.627956 3.824344 4.205443 4.380469 4.207506 4.202240 3.883390 4.815581 5.076241 4.056042 2.146034 6.655101 6.161309 6.822321 7.494310 6.703459 6.700039 4.987040 5.885765 5.316521 7.908070 4.235716 2.765601 3.137802 2.541276 3.770565 2.778898 3.129719 3.788799 2.570738 1.103479 1.776761 1.783403 0.000000 C12H18BIN3(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 0 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12,11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:35nC3C3C3C3C3NHHHHICC3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.6935,-.4849,-1.0525;3.3694,-1.6588,-.8584;3.6977,-2.1025,.4399;3.3165,-1.2745,1.5179;2.6421,-.1033,1.3046;2.2932,.3174,.0191;4.2322,-3.038,.6031;3.6522,-2.242,-1.7367;3.5523,-1.5531,2.5465;2.3236,.5662,2.102;-2.0503,-.0375,.6161;-1.347,-1.7675,-.5932;.33,3.2625,.7844;.2081,2.7451,-1.6661;-.3835,3.5154,-.517;.0595,3.9319,1.6211;-.1656,3.0141,-2.6707;-1.446,3.2207,-.4058;1.5092,1.5116,-.1863;1.1927,2.3464,.9676;1.0784,1.8247,-1.5467;-.4135,4.5954,-.7444;2.4223,-.0993,-2.0339;-.8659,-1.2225,-1.9312;-.053,-.493,-1.8166;-.4854,-2.0654,-2.5338;-1.6827,-.7452,-2.4916;-2.5346,-2.7066,-.766;-2.9063,-3.0778,.1996;-3.3652,-2.2226,-1.2991;-2.207,-3.5758,-1.362;-.2197,-2.4299,.188;.6204,-1.7452,.3593;-.5662,-2.8092,1.1597;.1587,-3.2843,-.399; 0.3940640 0.2836889 0.2077233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 357 357 357 357 MxSgAt= 35 MxSgA2= 35. 1 0.7956 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 N H H H H I C C C C H H H B N N H H C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 14 14 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.06177 -0.05132 0.08717 -0.05131 0.06176 -0.02563 -0.00709 0.00205 0.00205 -0.00515 0.00000 0.00315 0.01732 0.01728 -0.00761 -0.00139 -0.00139 0.00618 0.06079 -0.01931 -0.01927 0.00311 -0.00515 -0.00011 0.00000 0.00002 0.00000 -0.00007 0.00000 0.00000 0.00002 -0.00007 0.00000 0.00000 0.00002 69.44253 -57.69319 97.99019 -57.68469 69.42835 -8.28165 -31.70114 9.18391 9.18120 -23.02642 0.00401 3.53671 19.46611 19.42959 -8.55130 -6.21566 -6.20356 27.61139 87.20092 -6.23779 -6.22644 13.90666 -23.03039 -0.11866 0.00777 0.10499 0.00836 -0.07690 0.00199 0.00499 0.10933 -0.08133 0.00450 0.00133 0.10412 24.77882 -20.58636 34.96533 -20.58333 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NGot= 1572864000 LenX= 1572598672 LenY= 1572470067 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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32.7363 -50.0102 -20.4302 8.2719 -35.0806 -7.0658 -1.2871 -3.5292 -3500.2653 -2552.5343 -948.8028 -52.0784 -51.9809 -52.2802 -17.1540 -39.2389 -4.5058 -984.8075 -693.0664 -601.2425 2.0112 -26.5725 -38.0945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -954.3522404 0.789341 0. 0.751104 7.977E-9 3.807E-6 -6.2561644,10.194561,-3.9383967,1.4414344,3.8572616,2.5876515 C01 [X(C12H18B1I1N3)] -0.5693754 0.2546258 -0.3021484 -0.000007179 0.000006784 0.000007249 0.000003345 -0.000008376 0.000000981 -0.000005164 0.000002407 -0.000000598 0.000000238 0.000003877 0.000001675 0.000000296 -0.000001572 -0.000005632 0.000002132 0.000016020 0.000007270 0.000002834 -0.000000319 0.000002502 -0.000001671 -0.000000930 0.000001945 -0.000001065 -0.000000404 0.000000974 -0.000000994 -0.000000482 0.000001123 0.000002793 0.000001917 -0.000003935 -0.000000989 -0.000003379 0.000005619 -0.000003939 -0.000001262 0.000005074 0.000002840 0.000001871 -0.000002631 0.000001729 0.000000106 -0.000004069 0.000001926 0.000000814 -0.000002539 0.000000585 -0.000000349 -0.000001369 -0.000003152 0.000000022 0.000002584 -0.000004214 -0.000013770 -0.000011704 0.000001624 -0.000005762 -0.000000468 0.000005293 -0.000006176 0.000001826 0.000000306 0.000002410 -0.000003389 -0.000000430 -0.000001385 -0.000000435 0.000000988 0.000004886 -0.000004208 0.000001243 0.000000704 -0.000000595 0.000000075 -0.000003071 -0.000002776 0.000000793 0.000000205 -0.000000135 0.000002693 0.000002202 0.000001948 -0.000002699 -0.000001237 0.000002636 0.000001278 0.000002891 0.000000949 -0.000000121 -0.000001763 -0.000001447 -0.000002441 0.000007280 -0.000000122 0.000003149 0.000001308 -0.000000254 -0.000000686 -0.000001879 0.000003237 -0.000001414 -0.000003590 -0.000001288 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12,11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:35nC3C3C3C3C3NHHHHICC3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:1.3767,-.7683,-1.5575;1.5528,-2.0989,-1.8238;2.0899,-2.9698,-.8525;2.4522,-2.4033,.3889;2.27,-1.0702,.6368;1.7104,-.2174,-.3176;2.2295,-4.0314,-1.0552;1.2701,-2.4689,-2.8111;2.8859,-3.0195,1.1785;2.5295,-.588,1.5779;-1.9453,.6472,1.9707;-2.4345,-.8012,.3543;1.4574,2.8516,1.5877;.3308,3.1106,-.6374;.5141,3.6703,.7472;1.771,3.3077,2.5443;-.2165,3.7544,-1.3495;-.4744,3.703,1.2471;1.4463,1.1686,-.014;1.892,1.6997,1.2697;.749,1.9704,-1.0167;.8419,4.7238,.7029;.971,-.0573,-2.2754;-2.2524,-.0797,-.9743;-1.2293,.2963,-1.1081;-2.4629,-.7934,-1.7895;-2.9479,.7661,-1.0747;-3.8807,-1.2342,.5624;-4.0242,-1.7271,1.5343;-4.5761,-.3857,.4931;-4.1446,-1.9571,-.2287;-1.4735,-1.974,.4993;-.4261,-1.663,.3991;-1.5967,-2.4839,1.4652;-1.6852,-2.7019,-.3026; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 99 C1[X(C12H18BIN3)] 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 0 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12,11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:35nC3C3C3C3C3NHHHHICC3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:1.3767,-.7683,-1.5575;1.5528,-2.0989,-1.8238;2.0899,-2.9698,-.8525;2.4522,-2.4033,.3889;2.27,-1.0702,.6368;1.7104,-.2174,-.3176;2.2295,-4.0314,-1.0552;1.2701,-2.4689,-2.8111;2.8859,-3.0195,1.1785;2.5295,-.588,1.5779;-1.9453,.6472,1.9707;-2.4345,-.8012,.3543;1.4574,2.8516,1.5877;.3308,3.1106,-.6374;.5141,3.6703,.7472;1.771,3.3077,2.5443;-.2165,3.7544,-1.3495;-.4744,3.703,1.2471;1.4463,1.1686,-.014;1.892,1.6997,1.2697;.749,1.9704,-1.0167;.8419,4.7238,.7029;.971,-.0573,-2.2754;-2.2524,-.0797,-.9743;-1.2293,.2963,-1.1081;-2.4629,-.7934,-1.7895;-2.9479,.7661,-1.0747;-3.8807,-1.2342,.5624;-4.0242,-1.7271,1.5343;-4.5761,-.3857,.4931;-4.1446,-1.9571,-.2287;-1.4735,-1.974,.4993;-.4261,-1.663,.3991;-1.5967,-2.4839,1.4652;-1.6852,-2.7019,-.3026; 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 14 1 1 1 1 127 12 12 12 12 1 1 1 11 14 14 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 1 1 1 3 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_tBuI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 24 24 24 28 28 28 32 32 32 2 6 23 3 8 4 7 5 9 6 10 11 19 12 19 24 28 32 15 16 20 15 17 21 18 22 20 21 25 26 27 29 30 31 33 34 35 1.3684 1.3972 1.0888 1.4108 1.0916 1.4118 1.0898 1.3681 1.0914 1.3969 1.0888 4.3986 1.4433 2.2248 3.964 1.5228 1.5239 1.5231 1.5055 1.1052 1.2716 1.5046 1.1051 1.2724 1.1082 1.1041 1.4589 1.461 1.0982 1.1037 1.0996 1.0992 1.0992 1.1037 1.0972 1.0992 1.1035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 6 11 11 11 24 24 28 15 15 16 15 15 17 13 13 13 14 14 18 6 6 11 11 20 13 14 12 12 12 25 25 26 12 12 12 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 23 23 3 8 8 4 7 7 5 9 9 6 10 10 5 11 19 11 19 12 24 28 32 28 32 32 16 20 20 17 21 21 14 18 22 18 22 22 20 21 20 21 21 19 19 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 121.692 123.6863 114.6215 121.0136 118.1797 120.8062 117.0936 121.4645 121.4385 121.0696 120.7704 118.16 121.6298 123.8063 114.5598 117.4698 109.9188 121.4426 95.5946 121.0538 71.1454 107.4069 107.1254 107.061 111.5415 111.8645 111.5309 115.8874 124.5494 119.5621 115.891 124.5896 119.5171 112.8159 108.8491 110.8061 108.5077 110.7444 104.7573 118.6059 118.0309 82.4582 90.427 123.3625 116.4505 116.3606 112.3251 108.3777 111.6193 108.0078 108.343 108.0193 111.8408 111.8708 108.3738 108.6162 107.9869 108.008 112.0494 111.7259 108.5249 108.5831 107.6802 108.1239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 12 12 11 11 19 19 7 7 -1 -2 101.6252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 120.976 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 23 23 2 2 2 23 23 23 1 1 8 8 2 2 7 7 3 3 9 9 4 4 4 10 10 10 1 5 1 1 5 5 6 6 6 24 24 28 28 32 32 11 11 11 28 28 28 32 32 32 11 11 11 24 24 24 32 32 32 11 11 11 24 24 24 28 28 28 16 16 16 20 20 20 15 16 17 17 17 21 21 21 15 17 6 11 21 6 11 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 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61.1967 -179.8336 -178.1773 -56.0726 62.8971 55.9382 178.0429 -62.9874 -60.3609 61.7467 -179.1307 57.0475 179.1552 -61.7223 -177.2462 -55.1386 63.984 169.4609 -70.0411 44.6458 -10.9186 109.5794 -135.7337 1.0323 -179.3602 -170.3919 68.9148 -45.5432 10.1551 -110.5381 135.0038 0.3147 -179.1198 -169.1037 -74.3102 11.2062 168.4225 69.3573 -11.8857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00085 0.00249 0.00304 0.00374 0.00441 0.00484 0.00771 0.00944 0.01223 0.01323 0.01439 0.01495 0.01605 0.01804 0.01876 0.02037 0.02216 0.02436 0.02500 0.02720 0.02752 0.03104 0.03248 0.03846 0.03971 0.04336 0.04377 0.04452 0.04511 0.04582 0.04639 0.04767 0.04956 0.05494 0.06860 0.07426 0.09497 0.10412 0.10989 0.11351 0.11783 0.11954 0.12009 0.12126 0.12171 0.12427 0.12640 0.12986 0.13078 0.13955 0.14213 0.14290 0.14559 0.14775 0.15404 0.15911 0.16108 0.17170 0.17412 0.17707 0.18107 0.18833 0.19623 0.22588 0.25151 0.26390 0.29702 0.29779 0.29944 0.30088 0.32684 0.32803 0.33167 0.33306 0.33455 0.33664 0.33676 0.33726 0.33930 0.34642 0.34768 0.34805 0.34858 0.35473 0.35536 0.36145 0.36557 0.36746 0.37044 0.37391 0.37848 0.39285 0.39802 0.43154 0.45130 0.55385 0.65701 0.77058 Angle between quadratic step and forces= 75.67 degrees. 1 2 0.00016397 0.00000003 0.00000003 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.58593 2.64030 2.05746 2.66598 2.06279 2.66791 2.05938 2.58540 2.06250 2.63979 2.05759 8.31219 2.72741 4.20426 7.49093 2.87770 2.87968 2.87823 2.84507 2.08850 2.40293 2.84328 2.08832 2.40440 2.09412 2.08653 2.75694 2.76086 2.07532 2.08570 2.07797 2.07721 2.07725 2.08567 2.07338 2.07718 2.08527 2.12393 2.15873 2.00052 2.11209 2.06263 2.10847 2.04367 2.11995 2.11950 2.11306 2.10784 2.06228 2.12284 2.16083 1.99945 2.05023 1.91845 2.11957 1.66844 2.11279 1.24172 1.87460 1.86969 1.86857 1.94677 1.95240 1.94658 2.02262 2.17380 2.08675 2.02268 2.17450 2.08597 1.96901 1.89977 1.93393 1.89382 1.93286 1.82836 2.07006 2.06003 1.43917 1.57825 2.15308 2.03244 2.03088 1.96044 1.89155 1.94812 1.88509 1.89094 1.88529 1.95199 1.95251 1.89148 1.89571 1.88473 1.88509 1.95563 1.94999 1.89412 1.89513 1.87937 1.88712 1.77369 2.11143 -0.00741 3.13876 3.13638 -0.00063 0.03126 -1.84975 -3.07382 -3.11235 1.28982 0.06576 -0.01595 3.13723 3.12094 -0.00907 0.01499 -3.12712 -3.13818 0.00289 0.00938 3.13732 -3.13171 -0.00376 -0.03222 1.99055 3.07301 3.12184 -1.13857 -0.05611 0.32265 -1.80495 -3.07861 0.05787 0.10080 -3.04591 -1.15655 3.03310 0.94301 2.52817 0.37781 1.07312 -1.07725 -1.65636 2.47646 1.03195 3.11321 -1.09591 3.07571 -1.12621 0.94785 -1.01359 1.06767 -3.14145 -1.06304 1.06808 -3.13869 -3.10978 -0.97865 1.09776 0.97631 3.10743 -1.09934 -1.05350 1.07768 -3.12642 0.99567 3.12685 -1.07726 -3.09353 -0.96235 1.11673 2.95765 -1.22245 0.77922 -0.19057 1.91252 -2.36900 0.01802 -3.13043 -2.97390 1.20279 -0.79488 0.17724 -1.92925 2.35626 0.00549 -3.12623 -2.95142 -1.29696 0.19558 2.93953 1.21051 -0.20745 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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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-0.00001 -0.00000 -0.00101 -0.00006 -0.00002 -0.00089 0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00011 -0.00001 0.00007 0.00001 0.00011 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00000 0.00010 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00015 0.00006 0.00004 -0.00000 -0.00002 -0.00006 -0.00011 -0.00012 -0.00008 -0.00005 -0.00006 -0.00003 0.00004 0.00009 0.00008 0.00013 -0.00004 -0.00006 -0.00009 -0.00010 -0.00003 -0.00003 -0.00002 -0.00002 0.00011 0.00002 0.00008 0.00011 0.00002 0.00008 -0.00003 -0.00002 -0.00016 -0.00022 -0.00014 -0.00019 0.00005 0.00005 0.00005 0.00010 0.00006 -0.00026 -0.00030 0.00001 -0.00003 -0.00011 -0.00011 -0.00009 -0.00012 -0.00011 -0.00010 -0.00011 -0.00011 -0.00009 -0.00009 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00009 -0.00010 -0.00009 -0.00005 -0.00005 -0.00005 -0.00003 0.00001 0.00009 0.00011 0.00011 0.00010 0.00012 0.00011 -0.00005 -0.00005 0.00003 -0.00004 0.00009 0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00101 -0.00006 -0.00002 -0.00089 0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00011 -0.00001 0.00007 0.00001 0.00011 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00000 0.00010 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00015 0.00006 0.00004 -0.00000 -0.00002 -0.00006 -0.00011 -0.00012 -0.00008 -0.00005 -0.00006 -0.00003 0.00004 0.00009 0.00008 0.00013 -0.00004 -0.00006 -0.00009 -0.00010 -0.00003 -0.00003 -0.00002 -0.00002 0.00011 0.00002 0.00008 0.00011 0.00002 0.00008 -0.00003 -0.00002 -0.00016 -0.00022 -0.00014 -0.00019 0.00005 0.00005 0.00005 0.00010 0.00006 -0.00026 -0.00030 0.00001 -0.00003 -0.00011 -0.00011 -0.00009 -0.00012 -0.00011 -0.00010 -0.00011 -0.00011 -0.00009 -0.00009 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00009 -0.00010 -0.00009 -0.00005 -0.00005 -0.00005 -0.00003 0.00001 0.00009 0.00011 0.00011 0.00010 0.00012 0.00011 -0.00005 -0.00005 0.00003 -0.00004 0.00009 0.00002 0.00002 -0.00004 2.58594 2.64029 2.05746 2.66597 2.06279 2.66791 2.05938 2.58538 2.06250 2.63979 2.05759 8.31118 2.72735 4.20424 7.49004 2.87773 2.87967 2.87822 2.84509 2.08850 2.40294 2.84328 2.08832 2.40440 2.09414 2.08653 2.75695 2.76084 2.07532 2.08571 2.07796 2.07722 2.07725 2.08568 2.07339 2.07719 2.08529 2.12393 2.15872 2.00053 2.11208 2.06262 2.10847 2.04367 2.11997 2.11948 2.11306 2.10783 2.06229 2.12285 2.16082 1.99945 2.05023 1.91833 2.11957 1.66851 2.11280 1.24184 1.87459 1.86969 1.86857 1.94677 1.95241 1.94658 2.02262 2.17379 2.08675 2.02268 2.17450 2.08597 1.96900 1.89976 1.93395 1.89383 1.93285 1.82836 2.07004 2.06005 1.43916 1.57835 2.15308 2.03244 2.03087 1.96044 1.89155 1.94812 1.88509 1.89093 1.88531 1.95201 1.95249 1.89148 1.89571 1.88472 1.88511 1.95564 1.94999 1.89412 1.89513 1.87938 1.88710 1.77384 2.11149 -0.00738 3.13876 3.13635 -0.00070 0.03115 -1.84987 -3.07391 -3.11240 1.28976 0.06573 -0.01592 3.13731 3.12101 -0.00894 0.01495 -3.12718 -3.13827 0.00278 0.00934 3.13729 -3.13173 -0.00378 -0.03211 1.99057 3.07309 3.12195 -1.13855 -0.05603 0.32262 -1.80497 -3.07877 0.05765 0.10066 -3.04610 -1.15651 3.03315 0.94305 2.52827 0.37787 1.07286 -1.07755 -1.65635 2.47643 1.03184 3.11310 -1.09600 3.07559 -1.12633 0.94776 -1.01370 1.06757 -3.14153 -1.06314 1.06799 -3.13878 -3.10986 -0.97873 1.09768 0.97622 3.10735 -1.09943 -1.05351 1.07768 -3.12644 0.99565 3.12683 -1.07729 -3.09354 -0.96236 1.11671 2.95756 -1.22254 0.77912 -0.19062 1.91247 -2.36905 0.01798 -3.13041 -2.97381 1.20290 -0.79477 0.17734 -1.92914 2.35637 0.00544 -3.12628 -2.95139 -1.29700 0.19567 2.93954 1.21054 -0.20749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.000745 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.937902e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 24 24 24 28 28 28 32 32 32 2 6 23 3 8 4 7 5 9 6 10 11 19 12 19 24 28 32 15 16 20 15 17 21 18 22 20 21 25 26 27 29 30 31 33 34 35 1.3684 1.3972 1.0888 1.4108 1.0916 1.4118 1.0898 1.3681 1.0914 1.3969 1.0888 4.3986 1.4433 2.2248 3.964 1.5228 1.5239 1.5231 1.5055 1.1052 1.2716 1.5046 1.1051 1.2724 1.1082 1.1041 1.4589 1.461 1.0982 1.1037 1.0996 1.0992 1.0992 1.1037 1.0972 1.0992 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 6 11 11 11 24 24 28 15 15 16 15 15 17 13 13 13 14 14 18 6 6 11 11 20 13 14 12 12 12 25 25 26 12 12 12 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 23 23 3 8 8 4 7 7 5 9 9 6 10 10 5 11 19 11 19 12 24 28 32 28 32 32 16 20 20 17 21 21 14 18 22 18 22 22 20 21 20 21 21 19 19 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 121.692 123.6863 114.6215 121.0136 118.1797 120.8062 117.0936 121.4645 121.4385 121.0696 120.7704 118.16 121.6298 123.8063 114.5598 117.4698 109.9188 121.4426 95.5946 121.0538 71.1454 107.4069 107.1254 107.061 111.5415 111.8645 111.5309 115.8874 124.5494 119.5621 115.891 124.5896 119.5171 112.8159 108.8491 110.8061 108.5077 110.7444 104.7573 118.6059 118.0309 82.4582 90.427 123.3625 116.4505 116.3606 112.3251 108.3777 111.6193 108.0078 108.343 108.0193 111.8408 111.8708 108.3738 108.6162 107.9869 108.008 112.0494 111.7259 108.5249 108.5831 107.6802 108.1239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 12 11 19 7 -1 101.6252 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 23 23 2 2 2 23 23 23 1 1 8 8 2 2 7 7 3 3 9 9 4 4 4 10 10 10 1 5 1 1 5 5 6 6 6 24 24 28 28 32 32 11 11 11 28 28 28 32 32 32 11 11 11 24 24 24 32 32 32 11 11 11 24 24 24 28 28 28 16 16 16 20 20 20 15 16 17 17 17 21 21 21 15 17 6 11 21 6 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 19 19 19 19 12 12 12 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 15 15 15 15 15 15 20 20 15 15 15 15 15 15 21 21 20 20 20 21 21 3 8 3 8 5 11 19 5 11 19 4 7 4 7 5 9 5 9 6 10 6 10 1 11 19 1 11 19 12 12 20 21 20 21 24 28 32 20 21 20 21 20 21 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 14 18 22 14 18 22 19 19 13 18 22 13 18 22 19 19 13 13 13 14 14 -0.4248 179.8377 179.7012 -0.0363 1.7908 -105.9832 -176.1172 -178.3245 73.9015 3.7675 -0.9141 179.7498 178.8165 -0.5196 0.8591 -179.1708 -179.8046 0.1655 0.5372 179.7552 -179.4336 -0.2156 -1.846 114.0504 176.0706 178.8684 -65.2352 -3.215 18.4865 -103.4161 -176.3913 3.3155 5.7755 -174.5178 -66.2656 173.7839 54.0304 144.8535 21.6467 61.485 -61.7218 -94.9023 141.8909 59.1262 178.3737 -62.791 176.2252 -64.5273 54.308 -58.0744 61.1731 -179.9916 -60.9079 61.1967 -179.8336 -178.1773 -56.0726 62.8971 55.9382 178.0429 -62.9874 -60.3609 61.7467 -179.1307 57.0475 179.1552 -61.7223 -177.2462 -55.1386 63.984 169.4609 -70.0411 44.6458 -10.9186 109.5794 -135.7337 1.0323 -179.3602 -170.3919 68.9148 -45.5432 10.1551 -110.5381 135.0038 0.3147 -179.1198 -169.1037 -74.3102 11.2062 168.4225 69.3573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 358 A 340 A 340 593 358 71 70 1421.4238426913 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 -0.0304224649 0.000000 1.368414 0.000000 2.419136 1.410777 0.000000 2.760184 2.407842 1.411796 0.000000 2.388330 2.761732 2.420452 1.368132 0.000000 1.397184 2.415275 2.829406 2.414065 1.396919 0.000000 3.409874 2.186983 1.089777 2.187633 3.410719 3.919165 0.000000 2.115399 1.091584 2.181560 3.412013 3.852803 3.388283 2.538673 0.000000 3.851158 3.411523 2.181973 1.091430 2.114808 3.387022 2.538593 4.339480 0.000000 3.345481 3.848171 3.431132 2.171402 1.088828 2.097932 4.345126 4.938337 2.489693 0.000000 5.048515 5.845967 6.110235 5.580817 4.743131 4.398620 6.962286 6.550856 6.116565 4.658681 0.000000 4.264008 4.725084 5.160331 5.142756 4.720639 4.239403 5.845794 5.150232 5.822953 5.116982 2.224801 0.000000 4.796105 6.012934 6.343716 5.480950 4.116452 3.621208 7.413265 6.905966 6.056195 3.602816 4.072385 5.478242 0.000000 4.121465 5.480902 6.333370 5.996411 4.781550 3.616786 7.401857 6.061212 6.885048 4.839553 4.248655 4.892133 2.507446 0.000000 5.075142 6.401033 7.009477 6.385434 5.056496 4.204690 8.093662 7.136030 7.110908 4.783856 4.084719 5.370594 1.505548 1.504598 0.000000 5.796041 6.954108 7.144652 6.142082 4.801417 4.541001 8.187096 7.893054 6.568196 4.084798 4.606264 6.274142 1.105188 3.498012 2.222849 0.000000 4.799595 6.133237 7.126050 6.932638 5.779704 4.533524 8.166230 6.563168 7.867730 5.913268 4.864875 5.345643 3.499233 1.105090 2.221965 4.394552 0.000000 5.593299 6.870398 7.450481 6.825601 5.539669 4.753034 8.510720 7.589764 7.515873 5.248386 3.467774 4.992733 2.138396 2.133161 1.108163 2.623119 2.609884 0.000000 2.477702 3.736820 4.271253 3.732697 2.472746 1.443281 5.360751 4.592008 4.586375 2.606378 3.964032 4.367664 2.323349 2.324680 2.776115 3.350508 3.351820 3.420871 0.000000 3.788055 4.910617 5.132871 4.233698 2.866323 2.495544 6.193875 5.866558 4.823557 2.394782 4.040282 5.080442 1.271578 2.839835 2.460688 2.055490 3.940532 3.100574 1.458909 0.000000 2.861265 4.225741 5.121526 4.899589 3.780580 2.489862 6.181780 4.816492 5.855265 4.055554 4.234896 4.438023 2.839272 1.272355 2.460949 3.938764 2.055627 3.102150 1.460986 2.570448 0.000000 5.963078 7.310202 7.947773 7.313478 5.967754 5.119667 9.037086 8.016616 8.022589 5.641672 5.098436 6.432858 2.160267 2.158659 1.104143 2.501872 2.504524 1.752286 3.676711 3.250986 3.247598 0.000000 1.088762 2.170407 3.429134 3.846576 3.345754 2.098823 4.343466 2.488415 4.936664 4.190254 5.199033 4.366487 4.860230 3.623349 4.820774 5.932340 4.098326 5.351343 2.615857 4.062329 2.396887 5.634325 0.000000 3.739675 4.390703 5.217556 5.421370 4.901963 4.019245 5.975735 4.635719 6.299164 5.444160 3.048894 1.522813 5.377719 4.118903 4.967945 6.327984 4.357320 4.733459 4.020124 5.037685 3.635031 5.954990 3.476193 0.000000 2.850785 3.740257 4.663669 4.804453 4.142134 3.087186 5.540303 4.098014 5.758314 4.703728 3.180298 2.189879 4.584248 3.252081 4.226762 5.604473 3.611407 4.209800 3.019429 4.167224 2.593187 5.212683 2.515785 1.098211 0.000000 3.846765 4.222723 5.132528 5.612146 5.325819 4.462625 5.748241 4.217376 6.509598 6.025436 4.059838 2.144047 6.329375 4.937021 5.934869 7.316225 5.091397 5.778701 4.720625 5.877044 4.307241 6.897359 3.545415 1.103707 1.781481 0.000000 4.614103 5.387525 6.275764 6.430279 5.790308 4.820808 7.058402 5.592094 7.310318 6.234692 3.208352 2.182202 5.553795 4.054429 4.872317 6.467210 4.057831 4.487176 4.538301 5.458230 3.888549 5.760724 4.180619 1.099612 1.781935 1.782742 0.000000 5.687822 5.996966 6.376644 6.442244 6.153304 5.750503 6.911924 6.279723 7.025215 6.522165 3.044426 1.523860 6.799988 6.168741 6.588044 7.516472 6.478186 6.037199 5.872155 6.513944 5.847765 7.603907 5.742525 2.518971 3.487449 2.781289 2.747888 0.000000 6.296729 6.520532 6.680034 6.611587 6.391697 6.212436 7.150076 6.889272 7.038917 6.652042 3.185813 2.185578 7.142476 6.861917 7.095620 7.742900 7.270583 6.493848 6.380331 6.842080 6.554558 8.123023 6.500305 3.485125 4.345983 3.789082 3.765777 1.099213 0.000000 6.307773 6.772461 7.274856 7.312942 6.881753 6.340819 7.874270 7.031031 7.942822 7.190758 3.189256 2.185966 6.934101 6.130304 6.513561 7.624565 6.288228 5.840445 6.240404 6.840210 6.015610 7.450220 6.208307 2.765223 3.772258 3.137220 2.536858 1.099233 1.785503 0.000000 5.802110 5.918137 6.346928 6.640689 6.533219 6.108663 6.753848 6.020754 7.248252 7.048518 4.056692 2.144896 7.603017 6.773394 7.370509 8.390581 7.021931 6.905521 6.408963 7.215131 6.324059 8.388546 5.828197 2.767823 3.788164 2.572631 3.092510 1.103689 1.782039 1.782294 0.000000 3.715944 3.817160 3.939142 3.950707 3.853532 3.726973 4.512389 4.327934 4.534229 4.371298 3.042681 1.523095 5.749876 5.513690 5.989177 6.527213 6.149156 5.812563 4.320278 5.041429 4.774491 7.089591 4.165116 2.523156 2.792385 2.758859 3.486970 2.519044 2.763701 3.485485 2.768559 0.000000 2.806980 3.007828 3.099060 2.972027 2.770732 2.677349 3.843975 3.719095 3.662925 3.358680 3.180385 2.185939 5.034115 4.943166 5.426775 5.842690 5.696472 5.432870 3.419773 4.176054 4.072711 6.518535 3.418038 2.780015 2.599164 3.113655 3.798935 3.484902 3.773460 4.343145 3.782570 1.097186 0.000000 4.574011 4.569975 4.381609 4.190283 4.199513 4.387747 4.835980 5.148344 4.523562 4.542245 3.190711 2.183463 6.148962 6.279714 6.545643 6.785824 6.981672 6.291685 4.978824 5.450816 5.612730 7.647095 5.145240 3.487324 3.806099 3.768502 4.340424 2.755661 2.543691 3.771539 3.104662 1.099197 1.783458 0.000000 3.832663 3.627956 3.824344 4.205443 4.380469 4.207506 4.202240 3.883390 4.815581 5.076241 4.056042 2.146034 6.655101 6.161309 6.822321 7.494310 6.703459 6.700039 4.987040 5.885765 5.316521 7.908070 4.235716 2.765601 3.137802 2.541276 3.770565 2.778898 3.129719 3.788799 2.570738 1.103479 1.776761 1.783403 0.000000 C12H18BIN3(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 0 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12,11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:35nC3C3C3C3C3NHHHHICC3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.6935,-.4849,-1.0525;3.3694,-1.6588,-.8584;3.6977,-2.1025,.4399;3.3165,-1.2745,1.5179;2.6421,-.1033,1.3046;2.2932,.3174,.0191;4.2322,-3.038,.6031;3.6522,-2.242,-1.7367;3.5523,-1.5531,2.5465;2.3236,.5662,2.102;-2.0503,-.0375,.6161;-1.347,-1.7675,-.5932;.33,3.2625,.7844;.2081,2.7451,-1.6661;-.3835,3.5154,-.517;.0595,3.9319,1.6211;-.1656,3.0141,-2.6707;-1.446,3.2207,-.4058;1.5092,1.5116,-.1863;1.1927,2.3464,.9676;1.0784,1.8247,-1.5467;-.4135,4.5954,-.7444;2.4223,-.0993,-2.0339;-.8659,-1.2225,-1.9312;-.053,-.493,-1.8166;-.4854,-2.0654,-2.5338;-1.6827,-.7452,-2.4916;-2.5346,-2.7066,-.766;-2.9063,-3.0778,.1996;-3.3652,-2.2226,-1.2991;-2.207,-3.5758,-1.362;-.2197,-2.4299,.188;.6204,-1.7452,.3593;-.5662,-2.8092,1.1597;.1587,-3.2843,-.399; 0.3940640 0.2836889 0.2077233 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 357 357 357 357 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -954.352240352990 -954.352240353 1 0.7893 7.626713966178e+02 -4.994804100147e+03 1.856387042949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572598672 LenY= 1572470067 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. 0.7893 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. Defaulting to unpruned grid for atomic number 53. 10536 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 2.10D+02 7.32D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 1.92D+01 1.05D+00. 105 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 7.00D-01 1.67D-01. 105 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 1.43D-02 2.04D-02. 105 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 1.43D-04 1.58D-03. 105 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 1.12D-06 1.29D-04. 105 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 1.20D-08 1.18D-05. 61 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 1.06D-10 1.02D-06. 11 vectors produced by pass 8 Test12= 3.80D-14 1.00D-09 XBig12= 8.47D-13 6.17D-08. 3 vectors produced by pass 9 Test12= 3.80D-14 1.00D-09 XBig12= 7.40D-15 9.98D-09. 1 vectors produced by pass 10 Test12= 3.80D-14 1.00D-09 XBig12= 5.36D-17 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 811 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.522 -86.413 268.228 14.108 -4.385 167.558 200.011 -75.858 266.015 6.007 4.370 200.195 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 N H H H H I C C C C H H H B N N H H C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 14 14 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.05626 -0.04905 0.08457 -0.04847 0.05591 -0.02034 -0.00699 0.00190 0.00185 -0.00494 0.00000 0.00006 0.01710 0.01751 -0.00767 -0.00130 -0.00135 0.00576 0.02472 -0.01961 -0.02077 0.00378 -0.00495 0.00048 0.00007 0.00003 0.00004 0.00003 0.00000 0.00000 -0.00000 0.00016 0.00003 0.00000 0.00001 63.24487 -55.14246 95.06823 -54.49445 62.85865 -6.57140 -31.24550 8.51153 8.25689 -22.10329 0.00068 0.06764 19.21955 19.67924 -8.62262 -5.80096 -6.05118 25.76876 35.46167 -6.33525 -6.71158 16.91667 -22.13732 0.53648 0.30146 0.12888 0.18348 0.02868 0.00232 0.00270 -0.01191 0.17684 0.12766 0.01543 0.03752 22.56734 -19.67620 33.92271 -19.44497 22.42953 -2.34484 -11.14917 3.03712 2.94626 -7.88700 0.00024 0.02414 6.85801 7.02204 -3.07676 -2.06993 -2.15921 9.19493 12.65361 -2.26057 -2.39486 6.03629 -7.89915 0.19143 0.10757 0.04599 0.06547 0.01023 0.00083 0.00096 -0.00425 0.06310 0.04555 0.00551 0.01339 21.09622 -18.39355 31.71135 -18.17739 20.96739 -2.19198 -10.42238 2.83914 2.75420 -7.37286 0.00023 0.02256 6.41095 6.56429 -2.87620 -1.93499 -2.01846 8.59553 11.82874 -2.11321 -2.23874 5.64279 -7.38422 0.17895 0.10056 0.04299 0.06120 0.00957 0.00077 0.00090 -0.00397 0.05899 0.04258 0.00515 0.01251 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 0.218954 -0.090577 0.323013 -0.089586 0.223537 0.083541 0.008434 -0.002928 -0.002746 -0.004408 0.002278 0.001682 0.020740 0.022811 0.000117 -0.002598 -0.001890 0.002228 0.060935 -0.021446 -0.022264 -0.001101 -0.005064 0.001967 0.003108 0.000660 0.000920 0.000800 0.000638 0.000650 0.000487 0.002031 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0.6949 -0.5766 -0.1463 0.0628 0.0835 -19.637 8.43 11.208 -7.007 3.008 3.999 -6.55 2.812 3.738 2 C 13 -0.0206 0.1583 0.9872 -0.4885 0.8599 -0.1481 0.8723 0.4853 -0.0596 -0.2588 -0.2416 0.5004 -34.731 -32.42 67.151 -12.393 -11.568 23.961 -11.585 -10.814 22.399 3 C 13 0.8711 0.4862 -0.069 0.2059 -0.2341 0.9502 -0.4458 0.8419 0.304 -0.1429 0.0612 0.0817 -19.172 8.207 10.966 -6.841 2.928 3.913 -6.395 2.737 3.658 4 C 13 -0.4155 0.6622 -0.6235 -0.2573 0.5719 0.7789 0.8724 0.4841 -0.0673 -0.179 -0.1701 0.3491 -24.02 -22.825 46.845 -8.571 -8.144 16.716 -8.012 -7.614 15.626 5 C 13 -0.5503 0.8253 -0.1268 -0.0242 0.1361 0.9904 0.8346 0.5481 -0.0549 -0.0808 -0.0744 0.1551 -3.114 -2.868 5.982 -1.111 -1.023 2.135 -1.039 -0.957 1.995 6 N 14 -0.0225 0.16 0.9869 0.872 0.4859 -0.0589 -0.4889 0.8592 -0.1505 -0.0353 0.0 0.0352 -18.814 0.022 18.792 -6.713 0.008 6.705 -6.276 0.008 6.268 7 H 1 0.8678 0.4948 -0.0455 -0.2372 0.493 0.8371 -0.4366 0.7156 -0.5452 -0.0059 -0.0028 0.0087 -3.138 -1.504 4.642 -1.12 -0.537 1.656 -1.047 -0.502 1.548 8 H 1 0.8691 0.4888 -0.0763 0.192 -0.1912 0.9626 -0.4559 0.8512 0.26 -0.0058 -0.0026 0.0085 -3.116 -1.407 4.524 -1.112 -0.502 1.614 -1.04 -0.469 1.509 9 H 1 0.4028 -0.6331 0.661 0.8766 0.4746 -0.0796 -0.2633 0.6115 0.7461 -0.0214 -0.0035 0.0248 -11.401 -1.849 13.25 -4.068 -0.66 4.728 -3.803 -0.617 4.42 10 H 1 0.0875 0.2103 0.9737 -0.2465 0.9516 -0.1834 0.9652 0.2239 -0.1351 -0.0015 -0.001 0.0025 -0.166 -0.105 0.271 -0.059 -0.038 0.097 -0.055 -0.035 0.09 11 I 127 -0.1253 -0.0419 0.9912 -0.4277 0.9038 -0.0159 0.8952 0.4259 0.1312 -0.0014 -9.0E-4 0.0023 -0.194 -0.118 0.313 -0.069 -0.042 0.112 -0.065 -0.039 0.104 12 C 13 0.6498 -0.4708 0.5967 -0.2854 0.5765 0.7657 0.7045 0.6678 -0.2402 -0.0473 -0.0415 0.0889 -6.351 -5.575 11.925 -2.266 -1.989 4.255 -2.118 -1.86 3.978 13 C 13 -0.5982 0.6873 0.412 0.3722 -0.2171 0.9024 0.7097 0.6932 -0.1259 -0.0488 -0.043 0.0918 -6.553 -5.768 12.321 -2.338 -2.058 4.396 -2.186 -1.924 4.11 14 C 13 0.0349 0.1949 0.9802 0.9105 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Gaussian 16 11-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C12H18BIN3)] 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 0 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12,11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:35nC3C3C3C3C3NHHHHICC3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:1.3767,-.7683,-1.5575;1.5528,-2.0989,-1.8238;2.0899,-2.9698,-.8525;2.4522,-2.4033,.3889;2.27,-1.0702,.6368;1.7104,-.2174,-.3176;2.2295,-4.0314,-1.0552;1.2701,-2.4689,-2.8111;2.8859,-3.0195,1.1785;2.5295,-.588,1.5779;-1.9453,.6472,1.9707;-2.4345,-.8012,.3543;1.4574,2.8516,1.5877;.3308,3.1106,-.6374;.5141,3.6703,.7472;1.771,3.3077,2.5443;-.2165,3.7544,-1.3495;-.4744,3.703,1.2471;1.4463,1.1686,-.014;1.892,1.6997,1.2697;.749,1.9704,-1.0167;.8419,4.7238,.7029;.971,-.0573,-2.2754;-2.2524,-.0797,-.9743;-1.2293,.2963,-1.1081;-2.4629,-.7934,-1.7895;-2.9479,.7661,-1.0747;-3.8807,-1.2342,.5624;-4.0242,-1.7271,1.5343;-4.5761,-.3857,.4931;-4.1446,-1.9571,-.2287;-1.4735,-1.974,.4993;-.4261,-1.663,.3991;-1.5967,-2.4839,1.4652;-1.6852,-2.7019,-.3026; chk=30_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 1 1 1 11 14 14 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 1 1 1 3 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_tBuI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 905 A 798 A 798 1231 905 71 70 1421.4238426913 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 -0.0304224649 0.000000 1.368414 0.000000 2.419136 1.410777 0.000000 2.760184 2.407842 1.411796 0.000000 2.388330 2.761732 2.420452 1.368132 0.000000 1.397184 2.415275 2.829406 2.414065 1.396919 0.000000 3.409874 2.186983 1.089777 2.187633 3.410719 3.919165 0.000000 2.115399 1.091584 2.181560 3.412013 3.852803 3.388283 2.538673 0.000000 3.851158 3.411523 2.181973 1.091430 2.114808 3.387022 2.538593 4.339480 0.000000 3.345481 3.848171 3.431132 2.171402 1.088828 2.097932 4.345126 4.938337 2.489693 0.000000 5.048515 5.845967 6.110235 5.580817 4.743131 4.398620 6.962286 6.550856 6.116565 4.658681 0.000000 4.264008 4.725084 5.160331 5.142756 4.720639 4.239403 5.845794 5.150232 5.822953 5.116982 2.224801 0.000000 4.796105 6.012934 6.343716 5.480950 4.116452 3.621208 7.413265 6.905966 6.056195 3.602816 4.072385 5.478242 0.000000 4.121465 5.480902 6.333370 5.996411 4.781550 3.616786 7.401857 6.061212 6.885048 4.839553 4.248655 4.892133 2.507446 0.000000 5.075142 6.401033 7.009477 6.385434 5.056496 4.204690 8.093662 7.136030 7.110908 4.783856 4.084719 5.370594 1.505548 1.504598 0.000000 5.796041 6.954108 7.144652 6.142082 4.801417 4.541001 8.187096 7.893054 6.568196 4.084798 4.606264 6.274142 1.105188 3.498012 2.222849 0.000000 4.799595 6.133237 7.126050 6.932638 5.779704 4.533524 8.166230 6.563168 7.867730 5.913268 4.864875 5.345643 3.499233 1.105090 2.221965 4.394552 0.000000 5.593299 6.870398 7.450481 6.825601 5.539669 4.753034 8.510720 7.589764 7.515873 5.248386 3.467774 4.992733 2.138396 2.133161 1.108163 2.623119 2.609884 0.000000 2.477702 3.736820 4.271253 3.732697 2.472746 1.443281 5.360751 4.592008 4.586375 2.606378 3.964032 4.367664 2.323349 2.324680 2.776115 3.350508 3.351820 3.420871 0.000000 3.788055 4.910617 5.132871 4.233698 2.866323 2.495544 6.193875 5.866558 4.823557 2.394782 4.040282 5.080442 1.271578 2.839835 2.460688 2.055490 3.940532 3.100574 1.458909 0.000000 2.861265 4.225741 5.121526 4.899589 3.780580 2.489862 6.181780 4.816492 5.855265 4.055554 4.234896 4.438023 2.839272 1.272355 2.460949 3.938764 2.055627 3.102150 1.460986 2.570448 0.000000 5.963078 7.310202 7.947773 7.313478 5.967754 5.119667 9.037086 8.016616 8.022589 5.641672 5.098436 6.432858 2.160267 2.158659 1.104143 2.501872 2.504524 1.752286 3.676711 3.250986 3.247598 0.000000 1.088762 2.170407 3.429134 3.846576 3.345754 2.098823 4.343466 2.488415 4.936664 4.190254 5.199033 4.366487 4.860230 3.623349 4.820774 5.932340 4.098326 5.351343 2.615857 4.062329 2.396887 5.634325 0.000000 3.739675 4.390703 5.217556 5.421370 4.901963 4.019245 5.975735 4.635719 6.299164 5.444160 3.048894 1.522813 5.377719 4.118903 4.967945 6.327984 4.357320 4.733459 4.020124 5.037685 3.635031 5.954990 3.476193 0.000000 2.850785 3.740257 4.663669 4.804453 4.142134 3.087186 5.540303 4.098014 5.758314 4.703728 3.180298 2.189879 4.584248 3.252081 4.226762 5.604473 3.611407 4.209800 3.019429 4.167224 2.593187 5.212683 2.515785 1.098211 0.000000 3.846765 4.222723 5.132528 5.612146 5.325819 4.462625 5.748241 4.217376 6.509598 6.025436 4.059838 2.144047 6.329375 4.937021 5.934869 7.316225 5.091397 5.778701 4.720625 5.877044 4.307241 6.897359 3.545415 1.103707 1.781481 0.000000 4.614103 5.387525 6.275764 6.430279 5.790308 4.820808 7.058402 5.592094 7.310318 6.234692 3.208352 2.182202 5.553795 4.054429 4.872317 6.467210 4.057831 4.487176 4.538301 5.458230 3.888549 5.760724 4.180619 1.099612 1.781935 1.782742 0.000000 5.687822 5.996966 6.376644 6.442244 6.153304 5.750503 6.911924 6.279723 7.025215 6.522165 3.044426 1.523860 6.799988 6.168741 6.588044 7.516472 6.478186 6.037199 5.872155 6.513944 5.847765 7.603907 5.742525 2.518971 3.487449 2.781289 2.747888 0.000000 6.296729 6.520532 6.680034 6.611587 6.391697 6.212436 7.150076 6.889272 7.038917 6.652042 3.185813 2.185578 7.142476 6.861917 7.095620 7.742900 7.270583 6.493848 6.380331 6.842080 6.554558 8.123023 6.500305 3.485125 4.345983 3.789082 3.765777 1.099213 0.000000 6.307773 6.772461 7.274856 7.312942 6.881753 6.340819 7.874270 7.031031 7.942822 7.190758 3.189256 2.185966 6.934101 6.130304 6.513561 7.624565 6.288228 5.840445 6.240404 6.840210 6.015610 7.450220 6.208307 2.765223 3.772258 3.137220 2.536858 1.099233 1.785503 0.000000 5.802110 5.918137 6.346928 6.640689 6.533219 6.108663 6.753848 6.020754 7.248252 7.048518 4.056692 2.144896 7.603017 6.773394 7.370509 8.390581 7.021931 6.905521 6.408963 7.215131 6.324059 8.388546 5.828197 2.767823 3.788164 2.572631 3.092510 1.103689 1.782039 1.782294 0.000000 3.715944 3.817160 3.939142 3.950707 3.853532 3.726973 4.512389 4.327934 4.534229 4.371298 3.042681 1.523095 5.749876 5.513690 5.989177 6.527213 6.149156 5.812563 4.320278 5.041429 4.774491 7.089591 4.165116 2.523156 2.792385 2.758859 3.486970 2.519044 2.763701 3.485485 2.768559 0.000000 2.806980 3.007828 3.099060 2.972027 2.770732 2.677349 3.843975 3.719095 3.662925 3.358680 3.180385 2.185939 5.034115 4.943166 5.426775 5.842690 5.696472 5.432870 3.419773 4.176054 4.072711 6.518535 3.418038 2.780015 2.599164 3.113655 3.798935 3.484902 3.773460 4.343145 3.782570 1.097186 0.000000 4.574011 4.569975 4.381609 4.190283 4.199513 4.387747 4.835980 5.148344 4.523562 4.542245 3.190711 2.183463 6.148962 6.279714 6.545643 6.785824 6.981672 6.291685 4.978824 5.450816 5.612730 7.647095 5.145240 3.487324 3.806099 3.768502 4.340424 2.755661 2.543691 3.771539 3.104662 1.099197 1.783458 0.000000 3.832663 3.627956 3.824344 4.205443 4.380469 4.207506 4.202240 3.883390 4.815581 5.076241 4.056042 2.146034 6.655101 6.161309 6.822321 7.494310 6.703459 6.700039 4.987040 5.885765 5.316521 7.908070 4.235716 2.765601 3.137802 2.541276 3.770565 2.778898 3.129719 3.788799 2.570738 1.103479 1.776761 1.783403 0.000000 C12H18BIN3(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 0 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12,11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;/rA:35nC3C3C3C3C3NHHHHICC3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s11;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.6935,-.4849,-1.0525;3.3694,-1.6588,-.8584;3.6977,-2.1025,.4399;3.3165,-1.2745,1.5179;2.6421,-.1033,1.3046;2.2932,.3174,.0191;4.2322,-3.038,.6031;3.6522,-2.242,-1.7367;3.5523,-1.5531,2.5465;2.3236,.5662,2.102;-2.0503,-.0375,.6161;-1.347,-1.7675,-.5932;.33,3.2625,.7844;.2081,2.7451,-1.6661;-.3835,3.5154,-.517;.0595,3.9319,1.6211;-.1656,3.0141,-2.6707;-1.446,3.2207,-.4058;1.5092,1.5116,-.1863;1.1927,2.3464,.9676;1.0784,1.8247,-1.5467;-.4135,4.5954,-.7444;2.4223,-.0993,-2.0339;-.8659,-1.2225,-1.9312;-.053,-.493,-1.8166;-.4854,-2.0654,-2.5338;-1.6827,-.7452,-2.4916;-2.5346,-2.7066,-.766;-2.9063,-3.0778,.1996;-3.3652,-2.2226,-1.2991;-2.207,-3.5758,-1.362;-.2197,-2.4299,.188;.6204,-1.7452,.3593;-.5662,-2.8092,1.1597;.1587,-3.2843,-.399; 0.3940640 0.2836889 0.2077233 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 894 894 894 894 894 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -954.730291784220 -954.895593599019 -0.165301814799 -955.066970391943 -0.171376792925 -955.067302798067 -0.000332406124 -955.067380290646 -0.000077492579 -955.067394001173 -0.000013710526 -955.067395211009 -0.000001209837 -955.067395788049 -0.000000577039 -955.067396165677 -0.000000377629 -955.067396404574 -0.000000238897 -955.067396484180 -0.000000079606 -955.067396491324 -0.000000007144 -955.067396493376 -0.000000002053 -955.067396494150 -0.000000000774 -955.067396494406 -0.000000000256 -955.067396494503 -0.000000000097 -955.067396495 16 0.7873 7.670683166348e+02 -5.000589803284e+03 1.857060669928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571206506 LenY= 1570386576 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. 0.7873 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 N H H H H I C C C C H H H B N N H H C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 14 14 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.01812 -0.02690 0.03049 -0.02675 0.01809 -0.01777 -0.00699 0.00181 0.00176 -0.00489 0.00000 0.00003 0.00620 0.00636 -0.00511 -0.00120 -0.00127 0.00580 0.00657 -0.00931 -0.01014 0.00378 -0.00491 0.00040 0.00005 0.00002 0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 20.36716 -30.23968 34.27587 -30.07479 20.33687 -5.74235 -31.23460 8.07740 7.86939 -21.84008 0.00134 0.03924 6.97484 7.15255 -5.74489 -5.34778 -5.69215 25.90978 9.41843 -3.00834 -3.27487 16.88138 -21.95623 0.44422 0.23686 0.09509 0.15381 0.01888 -0.00070 -0.00173 -0.01380 -0.01112 0.02840 0.01967 0.00530 7.26751 -10.79027 12.23048 -10.73143 7.25670 -2.04901 -11.14528 2.88222 2.80799 -7.79308 0.00048 0.01400 2.48880 2.55221 -2.04992 -1.90822 -2.03110 9.24526 3.36073 -1.07345 -1.16856 6.02370 -7.83453 0.15851 0.08452 0.03393 0.05488 0.00674 -0.00025 -0.00062 -0.00492 -0.00397 0.01013 0.00702 0.00189 6.79375 -10.08687 11.43320 -10.03187 6.78365 -1.91544 -10.41874 2.69433 2.62495 -7.28507 0.00045 0.01309 2.32656 2.38583 -1.91629 -1.78383 -1.89870 8.64257 3.14165 -1.00347 -1.09238 5.63102 -7.32381 0.14818 0.07901 0.03172 0.05131 0.00630 -0.00023 -0.00058 -0.00460 -0.00371 0.00947 0.00656 0.00177 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 0.225827 -0.090810 0.339006 -0.090167 0.230073 0.097175 0.009883 -0.003194 -0.003013 -0.003551 0.002224 0.001687 0.019622 0.022091 0.000245 -0.002275 -0.001627 0.002204 0.061010 -0.019888 -0.021094 -0.001118 -0.004125 0.001988 0.003098 0.000704 0.000942 0.000816 0.000649 0.000661 0.000502 0.002001 0.003036 0.001257 0.001076 -0.048978 0.021062 -0.071605 0.027270 -0.053743 -0.012076 0.024724 0.002403 0.004613 0.000021 -0.000844 -0.000318 0.015175 0.018875 0.001286 0.001259 -0.002525 -0.001150 0.002560 -0.000891 -0.007553 0.001795 -0.011906 -0.001039 -0.002232 -0.000428 -0.000597 -0.000171 -0.000113 -0.000224 -0.000009 0.000251 0.000256 0.000020 0.000652 -0.176849 0.069748 -0.267401 0.062897 -0.176330 -0.085098 -0.034607 0.000792 -0.001600 0.003530 -0.001379 -0.001369 -0.034798 -0.040966 -0.001531 0.001016 0.004153 -0.001054 -0.063570 0.020779 0.028647 -0.000678 0.016031 -0.000949 -0.000866 -0.000276 -0.000346 -0.000645 -0.000537 -0.000436 -0.000493 -0.002252 -0.003292 -0.001277 -0.001728 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 0.236157 -0.096215 0.330082 -0.094410 0.229175 0.123758 -0.013080 -0.005128 -0.005851 0.000622 0.000668 0.001196 0.060297 0.066733 0.000809 -0.000090 0.001002 -0.001385 0.074484 -0.050453 -0.055871 -0.001701 0.004674 0.000997 0.000190 0.001068 0.000358 0.000704 0.000582 0.000429 0.000673 0.002445 0.003612 0.001552 0.002078 -0.017904 0.013880 -0.040172 0.009532 -0.033646 -0.013084 0.003185 0.002765 -0.001001 -0.010387 -0.000480 0.000441 -0.023040 -0.010455 -0.000230 -0.003327 0.003731 0.000084 -0.020294 0.020541 0.007819 0.000356 0.009479 0.001566 0.003574 0.001554 0.001192 0.000222 -0.000018 0.000265 0.000317 0.000133 -0.000455 -0.000705 0.000728 -0.013408 -0.003063 -0.024982 0.012218 -0.014118 -0.007487 -0.010205 -0.004216 0.002481 0.020130 -0.000201 0.000186 -0.018538 -0.013190 -0.000596 0.004830 -0.003665 0.000099 -0.017132 0.014569 0.005229 -0.000428 -0.014597 0.000714 0.001202 0.000957 0.000310 0.000100 -0.000022 0.000102 0.000195 -0.000099 -0.000449 -0.000491 0.000253 -0.4609 0.8274 0.3209 0.1939 -0.259 0.9462 0.866 0.4983 -0.0411 -0.1857 -0.1768 0.3626 -24.921 -23.732 48.652 -8.892 -8.468 17.36 -8.313 -7.916 16.229 1 C 13 0.8668 0.4963 -0.0486 -0.2585 0.5305 0.8073 -0.4264 0.6872 -0.5882 -0.1467 0.0633 0.0834 -19.683 8.493 11.19 -7.023 3.03 3.993 -6.565 2.833 3.733 2 C 13 -0.0203 0.1577 0.9873 -0.4882 0.8602 -0.1474 0.8725 0.485 -0.0595 -0.2706 -0.2547 0.5252 -36.307 -34.175 70.482 -12.955 -12.194 25.15 -12.111 -11.4 23.51 3 C 13 0.8711 0.4862 -0.069 0.2129 -0.2474 0.9452 -0.4425 0.8381 0.3191 -0.1436 0.0618 0.0818 -19.272 8.299 10.973 -6.877 2.961 3.915 -6.428 2.768 3.66 4 C 13 -0.4278 0.6874 -0.587 -0.2384 0.5406 0.8068 0.8719 0.485 -0.0674 -0.1843 -0.1759 0.3602 -24.734 -23.597 48.331 -8.826 -8.42 17.246 -8.25 -7.871 16.122 5 C 13 -0.5475 0.8274 -0.1252 -0.0211 0.1359 0.9905 0.8365 0.5449 -0.057 -0.0928 -0.0858 0.1787 -3.581 -3.311 6.891 -1.278 -1.181 2.459 -1.194 -1.104 2.299 6 N 14 -0.0227 0.1601 0.9868 0.8727 0.4847 -0.0585 -0.4877 0.8599 -0.1507 -0.0363 0.0024 0.0339 -19.387 1.283 18.104 -6.918 0.458 6.46 -6.467 0.428 6.039 7 H 1 0.8691 0.4925 -0.0464 -0.232 0.4886 0.8411 -0.4369 0.7202 -0.5389 -0.0062 -0.0024 0.0087 -3.334 -1.291 4.625 -1.19 -0.461 1.65 -1.112 -0.431 1.543 8 H 1 0.8701 0.4874 -0.0735 0.1869 -0.1884 0.9641 -0.4561 0.8526 0.255 -0.0062 -0.0023 0.0085 -3.311 -1.216 4.527 -1.182 -0.434 1.615 -1.105 -0.405 1.51 9 H 1 0.4022 -0.6281 0.6661 0.8761 0.4753 -0.0808 -0.2658 0.6161 0.7415 -0.0217 -0.0023 0.024 -11.591 -1.203 12.795 -4.136 -0.429 4.565 -3.866 -0.401 4.268 10 H 1 0.0865 0.2203 0.9716 -0.2294 0.9534 -0.1958 0.9695 0.206 -0.133 -0.0015 -0.001 0.0024 -0.158 -0.104 0.261 -0.056 -0.037 0.093 -0.053 -0.035 0.087 11 I 127 -0.1302 -0.0257 0.9912 -0.4183 0.9078 -0.0314 0.8989 0.4187 0.1289 -0.0014 -9.0E-4 0.0023 -0.192 -0.118 0.31 -0.069 -0.042 0.11 -0.064 -0.039 0.103 12 C 13 0.6394 -0.4474 0.6253 -0.3122 0.5921 0.7429 0.7026 0.6703 -0.2389 -0.0451 -0.0399 0.085 -6.051 -5.353 11.404 -2.159 -1.91 4.069 -2.019 -1.785 3.804 13 C 13 -0.585 0.6783 0.4446 0.3949 -0.2406 0.8867 0.7084 0.6943 -0.1271 -0.0473 -0.042 0.0894 -6.351 -5.642 11.993 -2.266 -2.013 4.279 -2.119 -1.882 4.001 14 C 13 0.0383 0.1884 0.9813 0.8848 -0.4627 0.0543 0.4643 0.8662 -0.1844 -0.0017 -2.0E-4 0.0018 -0.222 -0.026 0.248 -0.079 -0.009 0.088 -0.074 -0.009 0.083 15 C 13 0.6287 -0.4424 0.6395 0.7282 0.6234 -0.2846 -0.2728 0.6447 0.7141 -0.0056 -0.0011 0.0066 -2.985 -0.561 3.546 -1.065 -0.2 1.265 -0.996 -0.187 1.183 16 H 1 -0.5693 0.6803 0.4616 0.7435 0.6657 -0.0642 0.351 -0.3066 0.8848 -0.0058 -0.0011 0.0069 -3.121 -0.562 3.683 -1.114 -0.2 1.314 -1.041 -0.187 1.228 17 H 1 0.3339 0.9224 -0.1941 0.0544 0.1867 0.9809 0.941 -0.3381 0.0122 -0.0017 -0.001 0.0027 -0.892 -0.55 1.442 -0.318 -0.196 0.515 -0.298 -0.183 0.481 18 H 1 0.0425 0.1936 0.9802 -0.5765 0.806 -0.1342 0.816 0.5593 -0.1458 -0.0678 -0.0479 0.1157 -11.614 -8.194 19.808 -4.144 -2.924 7.068 -3.874 -2.733 6.607 19 B 11 0.7441 0.611 -0.2701 0.1201 0.2754 0.9538 -0.6572 0.7422 -0.1315 -0.0688 0.0276 0.0412 -2.652 1.063 1.589 -0.946 0.379 0.567 -0.885 0.355 0.53 20 N 14 0.7459 0.6596 -0.0927 0.0026 0.1363 0.9907 -0.6661 0.7392 -0.0999 -0.0715 0.0294 0.0421 -2.756 1.133 1.623 -0.984 0.404 0.579 -0.919 0.378 0.541 21 N 14 0.9076 0.4016 -0.1219 0.0452 0.1953 0.9797 -0.4173 0.8947 -0.1591 -0.0019 -7.0E-4 0.0027 -1.024 -0.398 1.422 -0.365 -0.142 0.507 -0.341 -0.133 0.474 22 H 1 -0.4303 0.8015 0.4152 0.8674 0.4945 -0.0555 0.2498 -0.3362 0.9081 -0.022 -0.0021 0.024 -11.725 -1.103 12.828 -4.184 -0.394 4.577 -3.911 -0.368 4.279 23 H 1 -0.208 -0.5168 0.8304 -0.4403 0.8076 0.3923 0.8734 0.284 0.3956 -0.0018 -0.0012 0.003 -0.24 -0.166 0.406 -0.086 -0.059 0.145 -0.08 -0.055 0.135 24 C 13 -0.3709 -0.5753 0.729 -0.3719 0.8113 0.4511 0.851 0.1038 0.5149 -0.0036 -0.0017 0.0053 -1.938 -0.881 2.819 -0.692 -0.314 1.006 -0.646 -0.294 0.94 25 H 1 -0.4452 -0.3156 0.838 -0.5363 0.8434 0.0326 0.717 0.4349 0.5448 -0.0015 -0.0011 0.0025 -0.78 -0.571 1.351 -0.278 -0.204 0.482 -0.26 -0.191 0.451 26 H 1 -0.4711 -0.2043 0.8581 -0.2713 0.9592 0.0794 0.8393 0.1954 0.5073 -0.0011 -7.0E-4 0.0017 -0.573 -0.359 0.932 -0.204 -0.128 0.332 -0.191 -0.12 0.311 27 H 1 -0.1576 0.0235 0.9872 -0.4477 0.8894 -0.0927 0.8802 0.4566 0.1297 -7.0E-4 -5.0E-4 0.0012 -0.091 -0.072 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4.78585 4.80446 4.81232 4.82845 4.84246 4.85228 4.85721 4.87162 4.87401 4.88047 4.89226 4.89338 4.89488 4.91978 4.93303 4.93884 4.94157 4.95065 4.95973 4.96741 4.98512 5.01591 5.03919 5.06002 5.06972 5.07991 5.09484 5.11101 5.13005 5.13925 5.15260 5.16768 5.17075 5.17726 5.19675 5.20300 5.20634 5.21874 5.23064 5.25261 5.25611 5.26454 5.26782 5.27733 5.28428 5.28784 5.30538 5.32370 5.32715 5.33287 5.35201 5.35827 5.37332 5.37849 5.38436 5.40969 5.41392 5.41642 5.42675 5.43982 5.44395 5.45639 5.46879 5.47461 5.47648 5.48351 5.51306 5.51624 5.52603 5.53621 5.55387 5.59505 5.60661 5.61290 5.61577 5.62871 5.66096 5.68827 5.70223 5.72157 5.73165 5.75205 5.75631 5.76374 5.77663 5.78851 5.79956 5.80488 5.81466 5.83711 5.85655 5.86738 5.88896 5.91308 5.92506 6.05375 6.12910 6.22314 6.23704 6.26637 6.30604 6.47073 6.85531 16.29357 22.68906 23.08849 23.18888 23.22647 23.25933 23.45366 23.47566 23.51309 23.66705 23.69808 23.84949 23.89066 32.43758 32.68763 33.11651 34.87322 34.94067 35.17159 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-955.0673965 S2=0.787322 S2-1=0. S2A=0.750988 RMSD=4.656e-09 Dipole=-0.5641642,0.3148018,-0.3195777 Quadrupole=-6.5546514,10.6936468,-4.1389954,1.6427398,4.1809871,2.467432 PG=C01 [X(C12H18B1I1N3)] 0 1.3767414614 -0.768276799 -1.5575359439 0 1.5527542299 -2.0989467963 -1.8237925928 0 2.0898952812 -2.9697582378 -0.8524746636 0 2.452231653 -2.4033070498 0.3889003721 0 2.2700085878 -1.0702144734 0.6367807756 0 1.7104064859 -0.2173984802 -0.3176469827 0 2.2294713218 -4.0313712174 -1.0552336999 0 1.2700732334 -2.4688944178 -2.8111048083 0 2.8859283523 -3.0194696498 1.1785019117 0 2.5294726967 -0.5880105942 1.5778995979 0 -1.9452713915 0.6471849695 1.9706649774 0 -2.4344884252 -0.8012105074 0.3543242882 0 1.4574123714 2.8515933073 1.5877226579 0 0.330844313 3.1106232336 -0.6373689717 0 0.5141124069 3.6703329957 0.7471722523 0 1.7709691707 3.3076571734 2.5443458047 0 -0.2165214144 3.7543731224 -1.3495486808 0 -0.4743542935 3.7030407512 1.2470605201 0 1.4463006104 1.1686399784 -0.0139940062 0 1.8920041467 1.6996946583 1.26965079 0 0.7489925379 1.9703871438 -1.0167120275 0 0.8419045288 4.7237682213 0.70292526 0 0.9710149428 -0.0573021574 -2.2753825427 0 -2.2524407427 -0.0797473488 -0.9743254546 0 -1.2293289718 0.2963146268 -1.108070537 0 -2.4629396139 -0.7934124557 -1.7895194462 0 -2.9479071078 0.7660670879 -1.074677897 0 -3.8806609007 -1.2341687903 0.5623667133 0 -4.024172575 -1.7270904975 1.5343244278 0 -4.5761113612 -0.3857191965 0.493119348 0 -4.1446052182 -1.9571379208 -0.2286950046 0 -1.4735245265 -1.9739643368 0.4992925538 0 -0.426104782 -1.6630249584 0.3990697193 0 -1.59665478 -2.4838922241 1.4652363733 0 -1.6852152275 -2.7018761603 -0.3025780839