Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 98 99 418 (5D, 7F) def2SVP 108 108 C1[X(C13H14BF6IN3)] C1[X(C13H14BF6IN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 449.8650891999999 0 2 AuxInfo=1/0/N:3,2,4,1,5,12,13,32,31,14,36,37,38,33,34,35,18,17,6;19,23,27,16,15/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;/rA:38nC3C3C3C3C3NHHHHHC3C3BICN2N2CHHHCHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s31;s31;s32;s32;s32;/rC:-2.0705,-1.8562,.8957;-1.5756,-3.1358,.7533;-.9539,-3.5095,-.4433;-.8539,-2.564,-1.4681;-1.3641,-1.2949,-1.2817;-1.9686,-.9466,-.1128;-.5553,-4.5168,-.5732;-2.5612,-1.4809,1.7953;-1.6751,-3.8371,1.5823;-.3775,-2.8069,-2.4185;-1.3234,-.4991,-2.0269;-3.3575,2.1067,1.0309;-2.9495,2.4532,-.352;-2.4815,.4324,.0759;1.2453,1.2156,-.3445;2.5172,-.3768,.5097;-2.4097,1.4377,-.9661;-3.0843,.8646,1.3195;1.6868,-1.103,1.5628;1.3631,-.4268,2.3666;.7945,-1.5703,1.1228;2.3013,-1.9021,2.0129;2.9043,-1.3176,-.6264;2.0181,-1.7776,-1.0872;3.4761,-.7993,-1.4092;3.5363,-2.1263,-.2199;3.7449,.2825,1.1283;4.3335,.8305,.379;3.4693,.9801,1.932;4.3894,-.5013,1.5627;-3.1335,3.8386,-.9988;-4.0245,3.0827,2.018;-4.2816,3.855,-1.7088;-2.0928,4.0936,-1.8201;-3.1872,4.7819,-.0345;-5.2129,3.4848,1.5195;-3.2258,4.156,2.1985;-4.2194,2.4628,3.2013; /usr/local/CompChem/Gaussian/g16/g16 Output=11_adduct_tBuI.log chk=11_adduct_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 14 1 1 1 1 1 12 12 11 127 12 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 0 0 3 5 0 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 10 12 12 12 13 13 14 14 15 16 16 16 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 2 6 8 21 3 9 21 4 7 5 10 24 6 11 14 24 13 18 32 17 31 17 18 16 19 23 27 20 21 22 24 25 26 28 29 30 33 34 35 36 37 38 1.3793 1.362 1.0913 2.8882 1.3993 1.0904 2.8644 1.3979 1.091 1.3805 1.0905 3.002 1.3612 1.091 1.4834 2.9276 1.483 1.3041 1.54 1.3037 1.54 1.4497 1.448 2.2098 1.5251 1.525 1.5246 1.0992 1.0991 1.104 1.0997 1.0993 1.1039 1.0993 1.0993 1.1039 1.35 1.35 1.35 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 6 6 8 1 1 3 3 9 2 2 4 3 3 3 5 5 4 4 6 1 1 5 13 13 18 12 12 17 6 6 17 15 15 15 19 19 23 13 12 16 16 16 20 20 21 1 2 16 16 16 24 24 25 4 16 16 16 28 28 29 13 13 13 33 33 34 12 12 12 36 36 37 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 17 18 19 19 19 19 19 19 21 21 23 23 23 23 23 23 24 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 6 8 8 21 21 3 9 9 21 21 4 7 7 5 10 24 10 24 6 11 11 5 14 14 18 32 32 17 31 31 17 18 18 19 23 27 23 27 27 14 14 20 21 22 21 22 22 19 19 24 25 26 25 26 26 23 28 29 30 29 30 30 33 34 35 34 35 35 36 37 38 37 38 38 121.0857 124.4395 114.4743 85.2904 110.3132 119.7001 119.0396 121.26 83.6112 109.207 118.5569 120.7085 120.7346 119.7632 121.301 98.7813 118.9358 95.4871 121.0143 124.3702 114.6153 119.8791 120.0539 120.0451 111.7903 124.6705 123.5393 111.7899 124.6789 123.5312 122.4152 122.0551 115.5293 107.2589 107.6212 107.9812 111.0283 111.3545 111.3856 100.4317 100.4566 111.8603 111.5997 108.8565 108.372 108.1193 107.8974 151.5061 162.8885 111.4462 111.8204 108.8419 108.5436 108.0097 108.0507 159.0251 111.7217 111.6688 108.8319 108.4363 108.0329 108.0174 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 10 10 24 24 23 23 12 12 -1 -2 177.855 estimate D2E/DX2|estimate D2E/DX2 183.9976 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 8 8 2 2 8 8 21 21 6 8 1 1 9 9 21 21 3 9 2 2 2 7 7 7 3 3 10 10 24 24 3 5 4 4 11 11 1 1 5 5 18 18 32 32 13 32 13 13 13 18 18 18 12 31 12 12 12 17 17 17 6 18 6 17 15 15 15 23 23 23 27 27 27 15 15 15 19 19 19 27 27 27 15 15 15 19 19 19 23 23 23 16 16 20 20 22 22 16 25 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 2 2 2 2 6 6 6 6 6 6 21 21 3 3 3 3 3 3 21 21 4 4 4 4 4 4 5 5 5 5 5 5 24 24 6 6 6 6 14 14 14 14 13 13 13 13 18 18 32 32 32 32 32 32 17 17 31 31 31 31 31 31 17 17 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 21 21 21 21 21 21 24 24 24 3 9 3 9 5 14 5 14 5 14 19 19 4 7 4 7 4 7 19 19 5 10 24 5 10 24 6 11 6 11 6 11 23 23 1 14 1 14 17 18 17 18 17 31 17 31 14 14 36 37 38 36 37 38 14 14 33 34 35 33 34 35 13 13 12 12 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 1 2 1 2 1 2 4 4 4 0.198 179.997 -179.5068 0.2922 -0.3272 -178.6275 179.4053 1.1051 69.2103 -109.0899 92.8692 -21.509 -0.0373 179.905 -179.8317 0.1107 -71.2118 108.7305 -133.5706 -12.6442 0.0076 179.9421 101.5326 -179.9347 -0.0002 -78.4097 -0.1373 179.7268 179.9267 -0.2092 -103.5289 76.3352 -72.0423 49.2535 0.2963 178.5967 -179.5803 -1.2799 -179.4702 0.7628 2.2324 -177.5346 -0.0179 -179.9975 -179.9777 0.0427 0.2914 -179.7482 62.2249 -57.7751 -177.7751 -117.7304 122.2696 2.2696 -0.2662 179.7137 -95.1518 144.8482 24.8482 84.871 -35.129 -155.129 -179.3009 0.4803 179.2916 -0.4905 -60.1895 61.4178 -179.6034 -177.5152 -55.9078 63.071 57.7513 179.3586 -61.6626 -60.6321 61.0587 -179.6468 56.4723 178.163 -62.5425 -178.8117 -57.1209 62.1736 -60.9677 60.6732 179.8269 -178.472 -56.8311 62.3226 56.9951 178.6361 -62.2102 -118.1707 170.5653 5.4343 -65.8297 122.2818 51.0177 -9.9812 -133.5533 109.5285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 443 A 418 A 740 443 2492.8125996207 38 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 105 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00078 0.00211 0.00297 0.00373 0.00461 0.00605 0.00817 0.00888 0.00959 0.01302 0.01608 0.01939 0.02021 0.02108 0.02226 0.02276 0.02355 0.02547 0.02607 0.02652 0.03003 0.03274 0.03687 0.03732 0.03894 0.04150 0.04873 0.05102 0.05431 0.05503 0.05806 0.06190 0.07613 0.08454 0.08651 0.09358 0.09656 0.10550 0.10892 0.11244 0.11482 0.11880 0.12310 0.12823 0.13653 0.14077 0.15427 0.15596 0.15783 0.16017 0.16051 0.16131 0.16543 0.17669 0.18034 0.18415 0.19320 0.21313 0.21831 0.23374 0.24080 0.24713 0.24970 0.25156 0.25461 0.26475 0.27841 0.28487 0.28831 0.29581 0.29783 0.30475 0.30844 0.31540 0.31707 0.32759 0.33219 0.33258 0.33471 0.33599 0.33783 0.33818 0.34129 0.34425 0.34648 0.34703 0.34727 0.34828 0.35048 0.36405 0.37251 0.38910 0.40058 0.40861 0.44995 0.45519 0.47608 0.51177 0.51816 0.51873 0.53814 0.55497 0.56669 0.58216 0.61011 0.64588 0.75409 -9.31640494e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.61261 2.54959 2.06279 8.98481 2.63522 2.05939 10.34127 2.63682 2.06283 2.61236 2.05958 14.25773 2.55024 2.06334 2.85136 15.48015 2.79120 2.47290 2.85117 2.47002 2.85306 2.71120 2.71078 4.23037 2.87628 2.87815 2.87619 2.07703 2.07766 2.08416 2.07716 2.07706 2.08520 2.07697 2.07246 2.08328 2.52706 2.50728 2.53497 2.52443 2.54161 2.50863 2.10755 2.16821 2.00736 1.70712 0.95884 2.07849 2.08416 2.12047 2.21161 1.56359 2.08289 2.10021 2.10006 2.07893 2.12001 1.43352 2.08422 1.13173 2.10672 2.17078 2.00564 2.11172 2.08600 2.08343 1.94287 2.21645 2.11902 1.94419 2.20908 2.12990 2.13341 2.12855 2.01982 1.87252 1.86069 1.86726 1.94929 1.95976 1.94788 1.75904 1.75879 1.95926 1.94754 1.88616 1.90806 1.87316 1.88664 1.28403 1.48261 1.95315 1.95436 1.88604 1.89802 1.88496 1.88484 1.25175 1.95041 1.95697 1.89578 1.89137 1.89149 1.87532 1.94688 1.94792 1.93296 1.88046 1.87281 1.87953 1.95226 1.93408 1.94821 1.86878 1.88485 1.87182 1.78270 4.61653 0.00977 3.13863 -3.11960 0.00926 -0.01317 -3.08586 3.11727 0.04459 2.16013 -0.91255 0.33238 -1.67753 -0.00250 3.13282 -3.13109 0.00423 -1.09758 2.03774 1.22686 -2.78275 -0.00142 3.13342 0.96515 -3.13674 -0.00190 -2.17017 -0.00173 3.12923 -3.13671 -0.00576 -1.12294 2.00802 -2.80271 -0.57898 0.00908 3.08186 -3.12284 -0.05005 -3.13704 0.06396 0.07233 -3.00985 0.00303 3.13878 3.03924 -0.10819 0.00412 -3.03887 0.76666 -1.31726 2.88084 -2.49001 1.70926 -0.37583 -0.00838 3.13874 -1.25041 2.92818 0.83430 1.88477 -0.21982 -2.31370 -3.07382 0.01182 3.07574 -0.01007 -1.08897 1.05993 3.13190 -3.12199 -0.97309 1.09888 0.95781 3.10671 -1.10451 -1.07922 1.05711 3.13083 0.96098 3.09730 -1.11216 -3.11234 -0.97602 1.09770 -1.10888 1.01870 3.08850 3.12439 -1.03121 1.03858 0.92025 3.04783 -1.16556 -1.64084 -1.51818 0.53695 0.65960 2.57066 2.69332 0.55638 -1.61176 2.63017 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 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0.00042 0.00009 -0.00036 -0.00003 -0.00009 -0.00013 -0.00009 -0.00002 -0.00006 -0.00002 -0.00005 -0.00009 -0.00005 0.00017 0.00016 0.00016 0.00011 0.00010 0.00010 0.00018 0.00017 0.00017 0.00008 0.00012 0.00011 0.00009 0.00012 0.00012 0.00003 0.00006 0.00005 0.00007 0.00007 0.00002 0.00002 0.00006 0.00007 0.00003 0.00004 0.00007 0.00001 0.00001 0.00001 0.00142 -0.00001 -0.00000 0.00143 0.00003 0.00000 0.00000 0.00002 -0.00119 0.00003 -0.00000 -0.00003 -0.00149 -0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00004 -0.00001 -0.00003 -0.00017 0.00009 -0.00003 -0.00007 0.00010 -0.00020 0.00009 0.00001 0.00004 -0.00004 0.00002 -0.00003 0.00012 0.00001 0.00013 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00000 -0.00006 0.00003 0.00001 -0.00005 0.00004 0.00003 -0.00003 -0.00000 0.00000 -0.00010 0.00006 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00004 -0.00011 -0.00003 0.00008 -0.00002 0.00005 -0.00018 -0.00021 0.00000 -0.00004 0.00003 -0.00005 0.00002 0.00004 0.00017 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00005 0.00005 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00005 0.00010 -0.00021 0.00005 0.00005 0.00012 0.00012 -0.00003 -0.00000 -0.00009 -0.00006 -0.00011 -0.00009 0.00007 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00013 0.00023 -0.00005 0.00001 0.00019 -0.00006 0.00000 0.00018 0.00008 0.00012 0.00002 0.00006 -0.00017 -0.00014 0.00029 0.00016 -0.00004 -0.00007 -0.00007 -0.00010 -0.00013 0.00004 -0.00011 0.00007 0.00001 -0.00013 -0.00036 -0.00050 -0.00003 0.00032 0.00071 0.00075 0.00070 0.00031 0.00035 0.00029 0.00002 0.00015 0.00054 0.00054 0.00048 0.00039 0.00039 0.00033 0.00012 -0.00005 -0.00011 0.00005 0.00009 0.00014 0.00012 0.00022 0.00027 0.00025 0.00018 0.00023 0.00021 0.00042 0.00033 0.00037 0.00035 0.00026 0.00030 0.00040 0.00031 0.00035 0.00028 0.00031 0.00029 0.00022 0.00026 0.00023 0.00020 0.00024 0.00022 0.00018 0.00016 0.00021 0.00019 0.00025 0.00023 0.00016 0.00024 0.00021 2.61262 2.54960 2.06280 8.98623 2.63520 2.05939 10.34270 2.63685 2.06283 2.61236 2.05960 14.25654 2.55027 2.06334 2.85133 15.47865 2.79120 2.47290 2.85116 2.46999 2.85305 2.71122 2.71076 4.23042 2.87629 2.87818 2.87616 2.07702 2.07764 2.08417 2.07718 2.07706 2.08520 2.07697 2.07245 2.08328 2.52706 2.50727 2.53496 2.52440 2.54164 2.50862 2.10759 2.16820 2.00734 1.70695 0.95893 2.07846 2.08409 2.12057 2.21141 1.56368 2.08290 2.10025 2.10002 2.07895 2.11998 1.43364 2.08423 1.13186 2.10670 2.17078 2.00566 2.11171 2.08596 2.08349 1.94286 2.21639 2.11905 1.94421 2.20903 2.12993 2.13344 2.12852 2.01982 1.87252 1.86059 1.86731 1.94927 1.95980 1.94791 1.75903 1.75879 1.95930 1.94743 1.88613 1.90814 1.87314 1.88669 1.28385 1.48240 1.95315 1.95431 1.88607 1.89798 1.88498 1.88489 1.25192 1.95041 1.95696 1.89574 1.89141 1.89149 1.87533 1.94683 1.94797 1.93299 1.88047 1.87278 1.87953 1.95226 1.93403 1.94824 1.86877 1.88481 1.87187 1.78280 4.61633 0.00982 3.13869 -3.11948 0.00938 -0.01320 -3.08586 3.11718 0.04452 2.16001 -0.91264 0.33245 -1.67753 -0.00251 3.13281 -3.13110 0.00422 -1.09754 2.03778 1.22699 -2.78252 -0.00148 3.13342 0.96533 -3.13680 -0.00190 -2.16999 -0.00165 3.12934 -3.13669 -0.00570 -1.12311 2.00788 -2.80242 -0.57882 0.00904 3.08179 -3.12291 -0.05016 -3.13718 0.06401 0.07223 -3.00977 0.00304 3.13866 3.03888 -0.10869 0.00409 -3.03855 0.76737 -1.31651 2.88154 -2.48970 1.70960 -0.37553 -0.00836 3.13889 -1.24987 2.92872 0.83479 1.88516 -0.21943 -2.31337 -3.07370 0.01177 3.07562 -0.01002 -1.08888 1.06007 3.13202 -3.12177 -0.97282 1.09913 0.95799 3.10694 -1.10430 -1.07880 1.05743 3.13120 0.96133 3.09756 -1.11186 -3.11194 -0.97571 1.09806 -1.10860 1.01901 3.08879 3.12461 -1.03096 1.03882 0.92045 3.04807 -1.16534 -1.64065 -1.51802 0.53715 0.65979 2.57091 2.69355 0.55654 -1.61151 2.63038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001293 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.387968e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 10 12 12 12 13 13 14 14 15 16 16 16 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 2 6 8 21 3 9 21 4 7 5 10 24 6 11 14 24 13 18 32 17 31 17 18 16 19 23 27 20 21 22 24 25 26 28 29 30 33 34 35 36 37 38 1.3825 1.3492 1.0916 4.7546 1.3945 1.0898 5.4724 1.3953 1.0916 1.3824 1.0899 7.5449 1.3495 1.0919 1.5089 8.1917 1.477 1.3086 1.5088 1.3071 1.5098 1.4347 1.4345 2.2386 1.5221 1.5231 1.522 1.0991 1.0995 1.1029 1.0992 1.0991 1.1034 1.0991 1.0967 1.1024 1.3373 1.3268 1.3415 1.3359 1.345 1.3275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 6 6 8 1 1 3 3 9 2 2 4 3 3 3 5 5 4 4 6 1 1 5 13 13 18 12 12 17 6 6 17 15 15 15 19 19 23 13 12 16 16 16 20 20 21 1 2 16 16 16 24 24 25 4 16 16 16 28 28 29 13 13 13 33 33 34 12 12 12 36 36 37 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 17 18 19 19 19 19 19 19 21 21 23 23 23 23 23 23 24 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 6 8 8 21 21 3 9 9 21 21 4 7 7 5 10 24 10 24 6 11 11 5 14 14 18 32 32 17 31 31 17 18 18 19 23 27 23 27 27 14 14 20 21 22 21 22 22 19 19 24 25 26 25 26 26 23 28 29 30 29 30 30 33 34 35 34 35 35 36 37 38 37 38 38 120.7538 124.2294 115.0135 97.8109 54.9375 119.0886 119.4134 121.4939 126.7162 89.5869 119.3411 120.3333 120.3246 119.1141 121.4678 82.1349 119.4171 64.8433 120.706 124.3765 114.9149 120.9929 119.5189 119.3717 111.3181 126.9933 121.4111 111.3942 126.5709 122.0341 122.2353 121.9571 115.727 107.2873 106.6099 106.986 111.6862 112.2859 111.6055 100.7856 100.771 112.2575 111.5858 108.0692 109.3239 107.3241 108.0964 73.5695 84.9471 111.9072 111.9763 108.0624 108.7487 108.0 107.9937 71.7199 111.7501 112.1263 108.62 108.3678 108.3741 107.4482 111.5481 111.6075 110.7503 107.7427 107.3042 107.689 111.8561 110.8149 111.6241 107.073 107.9937 107.2473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 10 24 23 12 -1 102.1411 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 8 8 2 2 8 8 21 21 6 8 1 1 9 9 21 21 3 9 2 2 2 7 7 7 3 3 10 10 24 24 3 5 4 4 11 11 1 1 5 5 18 18 32 32 13 32 13 13 13 18 18 18 12 31 12 12 12 17 17 17 6 18 6 17 15 15 15 23 23 23 27 27 27 15 15 15 19 19 19 27 27 27 15 15 15 19 19 19 23 23 23 16 16 20 20 22 22 16 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 23 23 2 2 2 2 6 6 6 6 6 6 21 21 3 3 3 3 3 3 21 21 4 4 4 4 4 4 5 5 5 5 5 5 24 24 6 6 6 6 14 14 14 14 13 13 13 13 18 18 32 32 32 32 32 32 17 17 31 31 31 31 31 31 17 17 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 21 21 21 21 21 21 24 24 3 9 3 9 5 14 5 14 5 14 19 19 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0317805246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.8650891999999 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5.957797 4.722973 5.325738 1.337263 3.574107 0.000000 6.481427 7.616411 7.682954 6.629225 5.319741 5.250656 8.700586 6.641999 8.584003 6.958072 4.474549 3.751568 2.348427 4.084222 6.658280 6.017920 2.706770 4.627058 6.453451 5.952785 7.508098 6.521668 7.131149 8.106108 7.172354 7.193032 4.624658 4.665127 3.859518 4.645204 1.326793 4.556326 2.151754 0.000000 6.754043 8.039972 8.431766 7.633998 6.279094 5.783625 9.498186 6.589304 8.853582 8.183160 5.704106 3.031580 2.348194 4.362851 6.574711 5.261538 3.443166 4.231671 5.430217 5.066535 6.522058 5.164182 6.244207 7.219342 6.499322 6.017385 3.922072 4.278827 3.410812 3.464978 1.341451 3.130970 2.157527 2.154408 0.000000 6.410829 7.792659 8.589131 8.171556 6.855830 5.881578 9.670309 5.832925 8.356444 8.984272 6.660821 2.358312 3.033519 4.422705 7.282989 5.902860 4.264346 3.494631 5.271382 4.633943 6.164842 4.855161 7.036421 7.738996 7.689455 6.749330 5.151783 5.988794 4.560780 4.657368 3.105471 1.335873 2.927065 4.429084 2.926342 0.000000 5.957096 7.273548 8.098152 7.775254 6.547793 5.550255 9.141058 5.365370 7.781511 8.610756 6.462207 2.351067 3.239845 4.227475 5.785839 4.039218 4.302578 3.215189 3.418503 3.106847 4.356777 2.822171 5.000341 5.690275 5.724262 4.630966 3.478505 4.427604 3.248347 2.833968 3.628583 1.344963 4.193849 4.778300 3.000234 2.156030 0.000000 5.351398 6.665285 7.713586 7.638285 6.497641 5.270074 8.733910 4.511963 6.999398 8.603717 6.648054 2.348381 3.749846 4.095081 6.414878 5.146646 4.630195 2.718181 4.057806 3.328221 4.689697 3.731321 6.304050 6.741676 7.164710 6.125948 4.965855 6.008098 4.469658 4.652059 4.546815 1.327509 4.703499 5.810619 4.456158 2.154640 2.151735 0.000000 C13H14BF6IN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.8650891999999 AuxInfo=1/0/N:3,2,4,1,5,12,13,32,31,14,36,37,38,33,34,35,18,17,6;19,23,27,16,15/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;/rA:38nC3C3C3C3C3NHHHHHC3C3BICN2N2CHHHCHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s31;s31;s32;s32;s32;/rC:-1.7235,2.072,1.5735;-3.0088,2.5724,1.6685;-3.5672,3.2203,.5671;-2.8168,3.3513,-.602;-1.5346,2.8359,-.6395;-1.0096,2.2152,.4376;-4.5834,3.6159,.617;-1.2131,1.5344,2.3748;-3.5668,2.442,2.5955;-3.2216,3.8444,-1.4856;-.8776,2.8802,-1.5105;2.0384,.4111,.8494;2.1976,.9741,-.5068;.3627,1.5956,.339;-2.7807,-1.0306,-.4582;-1.0448,-2.4209,-.203;1.1739,1.7162,-.8382;.9086,.7881,1.3914;-.6173,-2.3476,1.2559;-.2748,-1.3424,1.5394;-1.427,-2.6598,1.9309;.2322,-3.0364,1.3985;-1.5426,-3.8116,-.5744;-2.3528,-4.1476,.088;-1.8944,-3.8583,-1.6147;-.7003,-4.5163,-.4675;.0483,-1.9456,-1.1494;-.2632,-2.0186,-2.2009;.347,-.9097,-.9485;.9385,-2.58,-1.0059;3.3689,.7645,-1.4361;2.9434,-.5856,1.5306;4.4551,1.4196,-1.0127;3.0981,1.1828,-2.6657;3.6905,-.5358,-1.5095;4.2336,-.2868,1.3552;2.7532,-1.821,1.0343;2.7102,-.6456,2.8361; 0.2402423 0.1252375 0.1060996 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= 437 437 437 437 437 MxSgAt= 38 MxSgA2= 38. 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= 440 439 439 439 440 MxSgAt= 38 MxSgA2= 38. 1 0.7673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C N H H H H H C C B I C N N C H H H C H H H C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 13 13 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.02446 -0.01846 0.02624 -0.01867 0.02481 -0.05013 -0.00211 -0.00184 0.00087 0.00088 -0.00189 0.03485 0.03414 0.04362 0.00000 0.00025 -0.01496 -0.01582 0.00011 0.00001 0.00001 0.00000 -0.00011 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 -0.01638 -0.01646 0.01448 0.00274 0.00350 0.01526 0.01285 -0.00091 27.49992 -20.75371 29.49370 -20.98861 27.89165 -16.19573 -9.42885 -8.24437 3.88439 3.95210 -8.43754 39.17569 38.37801 62.56993 0.00372 0.28168 -4.83433 -5.11159 0.11951 0.03922 0.03928 0.01470 -0.12621 0.03476 0.01596 0.02523 0.01349 0.05704 0.00112 0.16972 -18.41805 -18.50256 60.92181 11.52205 14.70905 64.19089 54.06702 -3.83142 9.81266 -7.40544 10.52408 -7.48926 9.95244 -5.77904 -3.36445 -2.94180 1.38605 1.41021 -3.01072 13.97886 13.69423 22.32651 0.00133 0.10051 -1.72501 -1.82394 0.04264 0.01399 0.01402 0.00524 -0.04504 0.01240 0.00569 0.00900 0.00481 0.02035 0.00040 0.06056 -6.57202 -6.60217 21.73842 4.11135 5.24856 22.90490 19.29246 -1.36715 9.17299 -6.92269 9.83804 -7.00105 9.30365 -5.40231 -3.14512 -2.75003 1.29569 1.31828 -2.81446 13.06760 12.80153 20.87108 0.00124 0.09396 -1.61256 -1.70504 0.03986 0.01308 0.01310 0.00490 -0.04210 0.01160 0.00532 0.00842 0.00450 0.01903 0.00037 0.05661 -6.14360 -6.17179 20.32133 3.84334 4.90641 21.41177 18.03482 -1.27803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.020177 0.014008 -0.023318 0.013186 -0.022827 0.018896 0.007928 -0.000119 0.002633 0.001493 -0.002161 -0.036325 -0.037901 -0.029165 0.000709 0.001433 -0.007146 -0.011782 0.001152 0.000698 0.002004 0.000697 0.000970 0.001393 0.000652 0.000700 0.000370 0.000296 0.000238 0.000356 -0.002637 -0.000347 0.006164 -0.011712 0.025452 0.050038 0.025127 -0.001927 0.032738 -0.017389 0.036677 -0.015641 0.032674 -0.031133 -0.000549 -0.002481 -0.001561 0.000357 0.000811 0.069050 0.070620 0.053910 0.001408 -0.000503 0.008519 0.021724 -0.000784 -0.000792 -0.001174 -0.000522 -0.000233 -0.000334 -0.000121 -0.000199 -0.000104 0.000067 -0.000049 -0.000131 0.002342 -0.001542 -0.015753 -0.004205 -0.012650 -0.028741 -0.012862 0.002430 -0.012561 0.003381 -0.013359 0.002455 -0.009847 0.012237 -0.007379 0.002600 -0.001072 -0.001850 0.001350 -0.032725 -0.032719 -0.024745 -0.002117 -0.000930 -0.001372 -0.009942 -0.000368 0.000094 -0.000830 -0.000176 -0.000737 -0.001059 -0.000531 -0.000502 -0.000265 -0.000363 -0.000189 -0.000224 0.000295 0.001889 0.009589 0.015916 -0.012802 -0.021298 -0.012265 -0.000503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.064807 -0.032869 0.070869 -0.034843 0.063190 -0.065421 -0.005724 0.000509 -0.001567 -0.003059 -0.001991 0.156671 0.150698 0.110908 0.002909 0.000642 0.043595 0.033713 0.000538 0.000493 0.000367 0.000206 0.000450 0.000541 0.000548 0.000395 0.000518 0.000526 0.000524 0.000341 0.001037 0.003164 -0.025388 -0.001241 -0.003717 -0.012575 -0.029720 0.004536 -0.048750 0.025644 -0.055134 0.022980 -0.049981 0.050514 -0.000206 0.004058 0.002196 -0.000734 -0.001219 -0.105710 -0.114095 -0.079354 0.000477 -0.000873 -0.024703 -0.033871 -0.001148 -0.001377 -0.001328 -0.000756 0.000078 0.000275 0.000128 -0.000110 -0.000401 -0.000206 -0.000461 -0.000312 -0.003507 0.002023 -0.039796 -0.004868 -0.007275 0.029348 0.029173 -0.002642 -0.074999 0.034678 -0.085609 0.036866 -0.077044 0.074921 -0.005060 0.001961 -0.000553 0.000730 0.004304 -0.155810 -0.151523 -0.114207 0.000136 -0.000241 -0.045833 -0.032950 -0.000521 -0.000615 -0.000795 -0.000282 0.000096 0.000267 0.000048 -0.000084 -0.000247 -0.000169 -0.000392 -0.000189 0.001508 -0.001111 0.027286 0.015282 -0.000218 -0.004504 -0.016697 -0.001096 0.081 0.5601 0.8245 0.8784 -0.4309 0.2065 0.471 0.7075 -0.5269 -0.0683 -0.0634 0.1317 -9.165 -8.512 17.676 -3.27 -3.037 6.307 -3.057 -2.839 5.896 1 C 13 0.4659 0.707 -0.5321 -0.1047 0.6412 0.7602 0.8786 -0.2985 0.3728 -0.0652 0.0291 0.0361 -8.743 3.904 4.838 -3.12 1.393 1.726 -2.916 1.302 1.614 2 C 13 0.1686 0.5213 0.8366 0.8695 -0.4785 0.1229 0.4644 0.7067 -0.5339 -0.0778 -0.0701 0.1479 -10.441 -9.408 19.849 -3.726 -3.357 7.083 -3.483 -3.138 6.621 3 C 13 0.464 0.707 -0.5338 0.4335 0.3443 0.8328 0.7725 -0.6178 -0.1467 -0.0663 0.0297 0.0367 -8.903 3.98 4.923 -3.177 1.42 1.757 -2.97 1.328 1.642 4 C 13 0.2549 0.4787 0.8402 0.8509 -0.5237 0.0402 0.4593 0.7047 -0.5408 -0.0689 -0.0641 0.133 -9.246 -8.599 17.845 -3.299 -3.068 6.368 -3.084 -2.868 5.953 5 C 13 0.479 0.7002 -0.5294 0.8607 -0.4931 0.1267 0.1724 0.5164 0.8388 -0.1325 0.0638 0.0687 -5.112 2.461 2.651 -1.824 0.878 0.946 -1.705 0.821 0.884 6 N 14 0.1703 0.5201 0.837 0.4661 0.7058 -0.5335 0.8682 -0.4809 0.1222 -0.0106 -5.0E-4 0.0111 -5.637 -0.269 5.906 -2.012 -0.096 2.107 -1.88 -0.09 1.97 7 H 1 0.5216 0.659 -0.5419 -0.6479 0.7192 0.251 0.5551 0.2201 0.8021 -0.0037 -0.0023 0.0059 -1.969 -1.203 3.173 -0.703 -0.429 1.132 -0.657 -0.401 1.058 8 H 1 0.4806 0.6214 -0.6188 -0.0748 0.7321 0.6771 0.8738 -0.2791 0.3983 -0.0022 -0.0019 0.0041 -1.186 -1.02 2.206 -0.423 -0.364 0.787 -0.395 -0.34 0.736 9 H 1 0.5323 0.7441 -0.4037 0.38 0.2161 0.8994 0.7565 -0.6321 -0.1677 -0.0022 -0.002 0.0042 -1.188 -1.059 2.247 -0.424 -0.378 0.802 -0.396 -0.353 0.75 10 H 1 0.5505 0.6941 -0.4638 0.7911 -0.2563 0.5555 -0.2667 0.6727 0.6902 -0.0036 -0.0024 0.006 -1.945 -1.266 3.21 -0.694 -0.452 1.145 -0.649 -0.422 1.071 11 H 1 -0.6022 0.7001 0.3836 0.6225 0.1109 0.7747 0.4998 0.7054 -0.5026 -0.1511 -0.14 0.2911 -20.277 -18.783 39.06 -7.235 -6.702 13.938 -6.764 -6.265 13.029 12 C 13 0.7686 -0.0901 0.6334 -0.3978 0.7081 0.5834 0.5011 0.7003 -0.5084 -0.1496 -0.1389 0.2885 -20.075 -18.633 38.708 -7.163 -6.649 13.812 -6.696 -6.215 12.912 13 C 13 0.5767 0.1703 0.799 -0.6524 0.6846 0.325 0.4917 0.7087 -0.5059 -0.1064 -0.106 0.2124 -18.21 -18.15 36.361 -6.498 -6.476 12.974 -6.074 -6.054 12.129 14 B 11 -0.427 0.3031 0.852 0.6134 -0.5951 0.5191 0.6644 0.7443 0.0682 -0.0023 -0.0017 0.004 -0.248 -0.184 0.432 -0.089 -0.066 0.154 -0.083 -0.061 0.144 15 I 127 0.3015 0.0498 0.9522 -0.2747 0.9608 0.0367 0.913 0.2726 -0.3034 -0.0012 -7.0E-4 0.0019 -0.164 -0.093 0.257 -0.058 -0.033 0.092 -0.055 -0.031 0.086 16 C 13 -0.5034 0.7383 0.4488 0.7035 0.0486 0.709 0.5017 0.6727 -0.5439 -0.0491 -0.029 0.0781 -1.892 -1.12 3.012 -0.675 -0.399 1.075 -0.631 -0.373 1.005 17 N 14 0.7329 -0.0349 0.6794 -0.4595 0.7111 0.5322 0.5017 0.7023 -0.5051 -0.0448 -0.0247 0.0695 -1.727 -0.953 2.681 -0.616 -0.34 0.957 -0.576 -0.318 0.894 18 N 14 0.1942 0.6762 0.7107 -0.5014 0.6911 -0.5206 0.8432 0.2552 -0.4732 -0.0012 -8.0E-4 0.002 -0.158 -0.105 0.263 -0.056 -0.037 0.094 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0.000043589 -0.000059475 -0.000083552 0.000068541 0.000075810 -0.000040427 -0.000037077 0.000037535 0.000032334 -0.000008812 -0.000034866 -0.000059135 0.000047522 -0.000050263 0.007843700 -0.023239723 0.005760850 0.013175580 -0.020462894 -0.006481550 0.015179469 0.009546886 0.005881351 -0.019470546 0.004816994 0.009134378 -0.000598743 -0.002802568 -0.032476596 0.011930316 0.001166646 0.012645369 -0.017825628 -0.014013251 0.016345003 -0.001403829 0.018190173 -0.015371008 0.032476596 0.007068320 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7648 0.7637 0.7635 0.7636 0.7616 0.7624 0.7626 0.7627 0.7627 0.7627 0.7628 0.7628 0.7628 0.7628 0.7628 0.7627 0.7627 0.7627 0.7627 0.7627 0.7645 0.7626 0.7613 0.7625 0.7681 0.7624 0.7605 0.7622 0.7619 0.7619 0.7618 0.7617 0.7615 0.7621 0.7619 0.7611 0.7614 0.7615 0.7614 0.7613 0.7612 0.7611 0.7609 0.7609 0.7606 0.7607 0.7611 0.7610 0.7610 0.7611 0.7610 0.7611 0.7610 0.7610 0.7608 0.7608 0.7607 0.7606 0.7605 0.7605 0.7603 0.7603 0.7601 0.7603 0.7602 0.7604 0.7603 0.7602 0.7601 0.7602 0.7601 0.7601 0.7600 0.7600 0.7600 0.7599 0.7600 0.7600 0.7600 0.7600 0.7602 0.7601 0.7600 0.7600 0.7600 0.7599 0.7599 0.7599 0.7598 0.7598 0.7598 0.7597 0.7597 0.7597 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 open 1 1 1 -1588.47467558055 -1588.47468547401 -0.000009893460 -1588.47468613208 -0.000000658068 -1588.47468616389 -0.000000031815 -1588.47468617883 -0.000000014944 -1588.47468617965 -0.000000000819 -1588.47468618001 -0.000000000353 -1588.47468618003 -0.000000000027 -1588.47468618013 -0.000000000095 -1588.47468618016 -0.000000000029 -1588.47468618 10 0.7598 1.393749744049e+03 -8.795894685024e+03 3.246984736075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572460702 LenY= 1572264010 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. 0.7598 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C N H H H H H C C B I C N N C H H H C H H H C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 13 13 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.01573 -0.01173 0.01580 -0.01165 0.01572 -0.03981 -0.00126 -0.00118 0.00056 0.00056 -0.00116 0.03679 0.03312 0.04093 0.00000 0.00052 -0.01032 -0.01112 0.00022 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00006 0.00003 0.00009 0.00012 -0.01693 -0.01772 0.01641 -0.00052 0.01180 0.00902 0.01844 0.00026 17.67883 -13.18965 17.76160 -13.10244 17.67083 -12.86344 -5.61390 -5.25386 2.49287 2.48115 -5.18402 41.36285 37.22796 58.71119 0.00038 0.58840 -3.33408 -3.59355 0.24476 -0.02659 -0.04829 0.01576 -0.04913 0.01549 0.03564 0.00791 0.06207 0.12124 0.41613 0.54842 -19.03072 -19.92365 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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)|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) 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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) 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Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 108 C1[X(C13H14BF6IN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.8650891999999 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 14 1 1 1 1 1 12 12 11 127 12 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 0 0 3 5 0 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 5830.0000000 3.6000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "11_adduct_tBuI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 10 12 12 12 13 13 14 14 15 16 16 16 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 2 6 8 21 3 9 21 4 7 5 10 24 6 11 14 24 13 18 32 17 31 17 18 16 19 23 27 20 21 22 24 25 26 28 29 30 33 34 35 36 37 38 1.3825 1.3492 1.0916 4.7546 1.3945 1.0898 5.4724 1.3953 1.0916 1.3824 1.0899 7.5449 1.3495 1.0919 1.5089 8.1917 1.477 1.3086 1.5088 1.3071 1.5098 1.4347 1.4345 2.2386 1.5221 1.5231 1.522 1.0991 1.0995 1.1029 1.0992 1.0991 1.1034 1.0991 1.0967 1.1024 1.3373 1.3268 1.3415 1.3359 1.345 1.3275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 6 6 8 1 1 3 3 9 2 2 4 3 3 3 5 5 4 4 6 1 1 5 13 13 18 12 12 17 6 6 17 15 15 15 19 19 23 13 12 16 16 16 20 20 21 1 2 16 16 16 24 24 25 4 16 16 16 28 28 29 13 13 13 33 33 34 12 12 12 36 36 37 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 17 18 19 19 19 19 19 19 21 21 23 23 23 23 23 23 24 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 6 8 8 21 21 3 9 9 21 21 4 7 7 5 10 24 10 24 6 11 11 5 14 14 18 32 32 17 31 31 17 18 18 19 23 27 23 27 27 14 14 20 21 22 21 22 22 19 19 24 25 26 25 26 26 23 28 29 30 29 30 30 33 34 35 34 35 35 36 37 38 37 38 38 120.7538 124.2294 115.0135 97.8109 54.9375 119.0886 119.4134 121.4939 126.7162 89.5869 119.3411 120.3333 120.3246 119.1141 121.4678 82.1349 119.4171 64.8433 120.706 124.3765 114.9149 120.9929 119.5189 119.3717 111.3181 126.9933 121.4111 111.3942 126.5709 122.0341 122.2353 121.9571 115.727 107.2873 106.6099 106.986 111.6862 112.2859 111.6055 100.7856 100.771 112.2575 111.5858 108.0692 109.3239 107.3241 108.0964 73.5695 84.9471 111.9072 111.9763 108.0624 108.7487 108.0 107.9937 71.7199 111.7501 112.1263 108.62 108.3678 108.3741 107.4482 111.5481 111.6075 110.7503 107.7427 107.3042 107.689 111.8561 110.8149 111.6241 107.073 107.9937 107.2473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 10 10 24 24 23 23 12 12 -1 -2 102.1411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 264.508 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 8 8 2 2 8 8 21 21 6 8 1 1 9 9 21 21 3 9 2 2 2 7 7 7 3 3 10 10 24 24 3 5 4 4 11 11 1 1 5 5 18 18 32 32 13 32 13 13 13 18 18 18 12 31 12 12 12 17 17 17 6 18 6 17 15 15 15 23 23 23 27 27 27 15 15 15 19 19 19 27 27 27 15 15 15 19 19 19 23 23 23 16 16 20 20 22 22 16 25 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 2 2 2 2 6 6 6 6 6 6 21 21 3 3 3 3 3 3 21 21 4 4 4 4 4 4 5 5 5 5 5 5 24 24 6 6 6 6 14 14 14 14 13 13 13 13 18 18 32 32 32 32 32 32 17 17 31 31 31 31 31 31 17 17 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 21 21 21 21 21 21 24 24 24 3 9 3 9 5 14 5 14 5 14 19 19 4 7 4 7 4 7 19 19 5 10 24 5 10 24 6 11 6 11 6 11 23 23 1 14 1 14 17 18 17 18 17 31 17 31 14 14 36 37 38 36 37 38 14 14 33 34 35 33 34 35 13 13 12 12 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 1 2 1 2 1 2 4 4 4 0.5599 179.8304 -178.74 0.5304 -0.7547 -176.8066 178.6065 2.5547 123.7663 -52.2855 19.044 -96.1155 -0.1433 179.4972 -179.398 0.2425 -62.8864 116.754 70.2939 -159.44 -0.0816 179.5316 55.2988 -179.7221 -0.1089 -124.3417 -0.0992 179.2914 -179.7205 -0.3299 -64.3397 115.0509 -160.5833 -33.1732 0.52 176.5776 -178.9254 -2.8678 -179.7393 3.6648 4.1443 -172.4516 0.1735 179.839 174.1354 -6.1991 0.2363 -174.1142 43.9261 -75.4736 165.0599 -142.667 97.9332 -21.5333 -0.4802 179.8367 -71.643 167.7724 47.8021 107.9896 -12.595 -132.5653 -176.117 0.6772 176.2269 -0.5771 -62.3932 60.7298 179.4448 -178.8771 -55.7541 62.9609 54.8785 178.0014 -63.2835 -61.8345 60.5679 179.3833 55.06 177.4624 -63.7222 -178.3241 -55.9217 62.8937 -63.5341 58.367 176.9577 179.0146 -59.0843 59.5065 52.7265 174.6276 -66.7816 -94.013 -86.9853 30.7647 37.7924 147.2882 154.3159 31.8784 -92.347 150.6975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00073 0.00196 0.00205 0.00283 0.00353 0.00400 0.00483 0.00778 0.00855 0.00986 0.01414 0.01443 0.01571 0.01603 0.01800 0.01831 0.01923 0.02050 0.02191 0.02354 0.02425 0.02602 0.02843 0.02916 0.03199 0.03778 0.03974 0.04076 0.04329 0.04515 0.04563 0.05319 0.06982 0.07118 0.07276 0.07555 0.08265 0.08920 0.08996 0.09550 0.10739 0.11631 0.12021 0.12197 0.12249 0.12475 0.12514 0.12978 0.13306 0.13830 0.14435 0.14824 0.14945 0.15213 0.15735 0.16910 0.17795 0.17972 0.18752 0.19231 0.19680 0.21324 0.21963 0.22591 0.23401 0.24790 0.25232 0.25457 0.27257 0.27687 0.28416 0.29292 0.29625 0.30669 0.31953 0.32103 0.32544 0.33615 0.33823 0.33995 0.34175 0.34317 0.34774 0.34854 0.34883 0.35470 0.36504 0.36719 0.36906 0.37149 0.37157 0.37329 0.37542 0.38387 0.39202 0.39804 0.40305 0.41544 0.42496 0.43387 0.49297 0.50274 0.50729 0.54326 0.56312 0.56442 0.64744 Angle between quadratic step and forces= 78.47 degrees. 1 2 0.00084723 0.00000029 0.00000017 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.61261 2.54959 2.06279 8.98481 2.63522 2.05939 10.34127 2.63682 2.06283 2.61236 2.05958 14.25773 2.55024 2.06334 2.85136 15.48015 2.79120 2.47290 2.85117 2.47002 2.85306 2.71120 2.71078 4.23037 2.87628 2.87815 2.87619 2.07703 2.07766 2.08416 2.07716 2.07706 2.08520 2.07697 2.07246 2.08328 2.52706 2.50728 2.53497 2.52443 2.54161 2.50863 2.10755 2.16821 2.00736 1.70712 0.95884 2.07849 2.08416 2.12047 2.21161 1.56359 2.08289 2.10021 2.10006 2.07893 2.12001 1.43352 2.08422 1.13173 2.10672 2.17078 2.00564 2.11172 2.08600 2.08343 1.94287 2.21645 2.11902 1.94419 2.20908 2.12990 2.13341 2.12855 2.01982 1.87252 1.86069 1.86726 1.94929 1.95976 1.94788 1.75904 1.75879 1.95926 1.94754 1.88616 1.90806 1.87316 1.88664 1.28403 1.48261 1.95315 1.95436 1.88604 1.89802 1.88496 1.88484 1.25175 1.95041 1.95697 1.89578 1.89137 1.89149 1.87532 1.94688 1.94792 1.93296 1.88046 1.87281 1.87953 1.95226 1.93408 1.94821 1.86878 1.88485 1.87182 1.78270 4.61653 0.00977 3.13863 -3.11960 0.00926 -0.01317 -3.08586 3.11727 0.04459 2.16013 -0.91255 0.33238 -1.67753 -0.00250 3.13282 -3.13109 0.00423 -1.09758 2.03774 1.22686 -2.78275 -0.00142 3.13342 0.96515 -3.13674 -0.00190 -2.17017 -0.00173 3.12923 -3.13671 -0.00576 -1.12294 2.00802 -2.80271 -0.57898 0.00908 3.08186 -3.12284 -0.05005 -3.13704 0.06396 0.07233 -3.00985 0.00303 3.13878 3.03924 -0.10819 0.00412 -3.03887 0.76666 -1.31726 2.88084 -2.49001 1.70926 -0.37583 -0.00838 3.13874 -1.25041 2.92818 0.83430 1.88477 -0.21982 -2.31370 -3.07382 0.01182 3.07574 -0.01007 -1.08897 1.05993 3.13190 -3.12199 -0.97309 1.09888 0.95781 3.10671 -1.10451 -1.07922 1.05711 3.13083 0.96098 3.09730 -1.11216 -3.11234 -0.97602 1.09770 -1.10888 1.01870 3.08850 3.12439 -1.03121 1.03858 0.92025 3.04783 -1.16556 -1.64084 -1.51818 0.53695 0.65960 2.57066 2.69332 0.55638 -1.61176 2.63017 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -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 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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AuxInfo=1/0/N:3,2,4,1,5,12,13,32,31,14,36,37,38,33,34,35,18,17,6;19,23,27,16,15/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;/rA:38nC3C3C3C3C3NHHHHHC3C3BICN2N2CHHHCHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s31;s31;s32;s32;s32;/rC:-1.7235,2.072,1.5735;-3.0088,2.5724,1.6685;-3.5672,3.2203,.5671;-2.8168,3.3513,-.602;-1.5346,2.8359,-.6395;-1.0096,2.2152,.4376;-4.5834,3.6159,.617;-1.2131,1.5344,2.3748;-3.5668,2.442,2.5955;-3.2216,3.8444,-1.4856;-.8776,2.8802,-1.5105;2.0384,.4111,.8494;2.1976,.9741,-.5068;.3627,1.5956,.339;-2.7807,-1.0306,-.4582;-1.0448,-2.4209,-.203;1.1739,1.7162,-.8382;.9086,.7881,1.3914;-.6173,-2.3476,1.2559;-.2748,-1.3424,1.5394;-1.427,-2.6598,1.9309;.2322,-3.0364,1.3985;-1.5426,-3.8116,-.5744;-2.3528,-4.1476,.088;-1.8944,-3.8583,-1.6147;-.7003,-4.5163,-.4675;.0483,-1.9456,-1.1494;-.2632,-2.0186,-2.2009;.347,-.9097,-.9485;.9385,-2.58,-1.0059;3.3689,.7645,-1.4361;2.9434,-.5856,1.5306;4.4551,1.4196,-1.0127;3.0981,1.1828,-2.6657;3.6905,-.5358,-1.5095;4.2336,-.2868,1.3552;2.7532,-1.821,1.0343;2.7102,-.6456,2.8361; 0.2402423 0.1252375 0.1060996 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= 440 439 439 439 440 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1588.47468618010 -1588.47468618 1 0.7598 1.393749745691e+03 -8.795894694014e+03 3.246984743423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572460702 LenY= 1572264010 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. 0.7598 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11493 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= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.29D-14 1.00D-09 XBig12= 2.72D+02 8.65D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.29D-14 1.00D-09 XBig12= 2.97D+01 1.50D+00. 114 vectors produced by pass 2 Test12= 6.29D-14 1.00D-09 XBig12= 1.23D+00 2.23D-01. 114 vectors produced by pass 3 Test12= 6.29D-14 1.00D-09 XBig12= 3.73D-02 4.70D-02. 114 vectors produced by pass 4 Test12= 6.29D-14 1.00D-09 XBig12= 6.50D-04 5.24D-03. 114 vectors produced by pass 5 Test12= 6.29D-14 1.00D-09 XBig12= 7.39D-06 2.71D-04. 114 vectors produced by pass 6 Test12= 6.29D-14 1.00D-09 XBig12= 7.75D-08 2.39D-05. 78 vectors produced by pass 7 Test12= 6.29D-14 1.00D-09 XBig12= 7.77D-10 2.28D-06. 27 vectors produced by pass 8 Test12= 6.29D-14 1.00D-09 XBig12= 6.86D-12 1.80D-07. 3 vectors produced by pass 9 Test12= 6.29D-14 1.00D-09 XBig12= 5.79D-14 1.86D-08. 1 vectors produced by pass 10 Test12= 6.29D-14 1.00D-09 XBig12= 6.23D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 907 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.864 -55.860 184.321 -9.553 -11.226 165.102 268.446 -52.054 198.166 -7.779 -18.802 210.779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C N H H H H H C C B I C N N C H H H C H H H C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 13 13 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.01573 -0.01173 0.01580 -0.01165 0.01572 -0.03981 -0.00126 -0.00118 0.00056 0.00056 -0.00116 0.03679 0.03312 0.04093 0.00000 0.00052 -0.01032 -0.01112 0.00022 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00006 0.00003 0.00009 0.00012 -0.01693 -0.01772 0.01641 -0.00052 0.01180 0.00902 0.01844 0.00026 17.67865 -13.18948 17.76142 -13.10227 17.67066 -12.86337 -5.61385 -5.25382 2.49282 2.48111 -5.18398 41.36315 37.22765 58.71114 0.00038 0.58840 -3.33397 -3.59364 0.24475 -0.02659 -0.04828 0.01576 -0.04913 0.01549 0.03564 0.00791 0.06206 0.12124 0.41614 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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) 0 2-A -1588.4746862 0.759824 0. 0.750079 2.653E-9 8.711E-6 0.2728955 0.2971124 -1588.1775738 -1588.1766296 -1588.2615732 -3.2270864,5.3959424,-2.168856,16.3389799,6.5366352,6.9357544 C01 [X(C13H14B1F6I1N3)] 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-0.000019159 -0.000000182 0.000012153 0.000002407 -0.000012482 -0.000006105 0.000008033 -0.000001101 449.8650891999999 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Gaussian 16 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C13H14BF6IN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.8650891999999 AuxInfo=1/0/N:3,2,4,1,5,12,13,32,31,14,36,37,38,33,34,35,18,17,6;19,23,27,16,15/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;/rA:38nC3C3C3C3C3NHHHHHC3C3BICN2N2CHHHCHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s31;s31;s32;s32;s32;/rC:-2.186,-2.4846,.2221;-2.1351,-3.7859,-.242;-2.1219,-4.0151,-1.6175;-2.1633,-2.9287,-2.4921;-2.2183,-1.6487,-1.9727;-2.234,-1.4466,-.6385;-2.0736,-5.034,-2.0062;-2.1801,-2.2086,1.2782;-2.0941,-4.6077,.4725;-2.147,-3.0675,-3.573;-2.2424,-.739,-2.5761;-2.0249,1.5513,1.2808;-2.1437,2.0768,-.0945;-2.2158,-.0358,-.1035;1.5493,-1.8014,-.4505;1.9742,-.0068,.8185;-2.27,1.1101,-.965;-2.0711,.2436,1.296;1.279,-.223,2.1551;.1875,-.297,2.0495;1.6566,-1.1198,2.667;1.4886,.6504,2.795;3.4873,.0664,.9764;3.8895,-.8196,1.4877;3.9969,.1777,.009;3.7247,.9517,1.5907;1.4293,1.2036,.0737;1.949,1.3617,-.8818;.3549,1.1153,-.1278;1.5756,2.0982,.7011;-2.1354,3.5293,-.5062;-1.7429,2.3428,2.534;-3.266,4.1476,-.1487;-1.9985,3.6642,-1.819;-1.1208,4.1834,.0787;-2.4583,3.4699,2.5818;-.4463,2.6952,2.595;-2.0116,1.6398,3.6275; chk=11_adduct_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 14 1 1 1 1 1 12 12 11 127 12 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 0 0 3 5 0 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 5830.0000000 3.6000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "11_adduct_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1097 A 959 A 959 1520 1097 99 98 2566.7209703800 38 38 38 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 -0.0354516605 0.000000 1.382533 0.000000 2.393866 1.394496 0.000000 2.750375 2.408015 1.395348 0.000000 2.348760 2.751281 2.394801 1.382402 0.000000 1.349187 2.374729 2.751050 2.374349 1.349529 0.000000 3.387817 2.161891 1.091605 2.162565 3.388531 3.842650 0.000000 1.091583 2.191065 3.413444 3.838480 3.298972 2.063324 4.333704 0.000000 2.139834 1.089782 2.172567 3.407777 3.840565 3.353603 2.515135 2.532204 0.000000 3.839778 3.407584 2.173149 1.089883 2.139839 3.353550 2.515470 4.926738 4.329105 0.000000 3.298434 3.839599 3.415528 2.192653 1.091871 2.062743 4.335898 4.125403 4.927713 2.534679 0.000000 4.175533 5.551271 6.276484 5.858702 4.567617 3.565770 7.360225 3.763126 6.212197 6.701332 4.490971 0.000000 4.572554 5.864569 6.279457 5.550161 4.172928 3.566299 7.363670 4.500062 6.708711 6.210035 3.754668 1.477041 0.000000 2.470442 3.753458 4.258565 3.751899 2.468888 1.508875 5.349957 2.575127 4.609603 4.607948 2.570790 2.114664 2.113926 0.000000 3.856351 4.189989 4.442946 4.384369 4.066378 3.804516 5.098573 4.130638 4.690549 5.001609 4.474793 5.197356 5.367044 4.172952 0.000000 4.878801 5.682646 6.227237 6.051198 5.297577 4.680259 7.045329 4.724161 6.151354 6.755590 5.462546 4.316746 4.704459 4.290386 2.238616 0.000000 3.786534 4.950911 5.168672 4.319148 2.937563 2.577687 6.234792 4.006750 5.898363 4.926355 2.452680 2.301869 1.307077 1.434705 4.829938 4.737265 0.000000 2.934193 4.313515 5.160199 4.941862 3.779863 2.574036 6.225568 2.454712 4.920755 5.888699 3.998548 1.308602 2.302054 1.434481 4.509906 4.081087 2.429579 0.000000 4.566995 5.485961 6.338608 6.384895 5.594898 4.652139 7.190373 4.083722 5.782200 7.255341 5.920388 3.850786 4.697320 4.165364 3.058290 1.522063 4.909996 3.489834 0.000000 3.709207 4.776737 5.709966 5.751354 4.877819 3.796080 6.633227 3.139180 5.125830 6.688637 5.243641 2.983594 3.958031 3.237200 3.219822 2.189073 4.136008 2.441541 1.099116 0.000000 4.754557 5.472367 6.404378 6.669351 6.068085 5.115632 7.146574 4.223076 5.572112 7.562974 6.545016 4.754983 5.682105 4.883270 3.192885 2.181002 5.795028 4.199300 1.099453 1.793491 0.000000 5.472739 6.483452 7.366989 7.355285 6.462083 5.481233 8.249440 4.892247 6.773279 8.221454 6.685785 3.930508 4.855603 4.753416 4.067932 2.138780 5.336300 3.883773 1.102892 1.773798 1.782824 0.000000 6.265995 6.923524 7.406030 7.275346 6.647791 6.134329 8.113769 6.114391 7.297420 7.890758 6.789596 5.716815 6.074256 5.805367 3.046366 1.523052 6.164817 5.570386 2.519843 3.488879 2.759808 2.764635 0.000000 6.425465 6.934467 7.482697 7.544865 7.068841 6.512435 8.094928 6.230076 7.154305 8.191741 7.356788 6.375335 6.876967 6.357839 3.193336 2.185668 6.905069 6.057767 2.759756 3.780745 2.543011 3.103975 1.099188 0.000000 6.735126 7.305774 7.593723 7.338529 6.774398 6.471617 8.250717 6.742476 7.759851 7.817308 6.815601 6.306087 6.428403 6.217445 3.181020 2.186481 6.410327 6.203364 3.486207 4.347524 3.771719 3.778519 1.099131 1.786882 0.000000 6.972694 7.755074 8.315327 8.148405 7.401390 6.799101 9.076752 6.704674 8.125039 8.791808 7.471811 5.789138 6.208392 6.255891 4.059380 2.139955 6.518731 5.846380 2.771356 3.779186 3.118831 2.557664 1.103438 1.781964 1.781846 0.000000 5.166717 6.139947 6.534924 6.046971 5.062483 4.577148 7.450068 5.110942 6.807646 6.658120 4.927142 3.675587 3.682033 3.854188 3.052649 1.522012 3.843527 3.829977 2.527892 2.774496 3.489282 2.777611 2.518595 3.485033 2.765683 2.762917 0.000000 5.754236 6.602052 6.784087 6.157320 5.255498 5.044166 7.638822 5.870487 7.335866 6.605970 4.985230 4.528261 4.228691 4.461533 3.217304 2.182719 4.227375 4.706879 3.490439 3.800908 4.340201 3.773144 2.738057 3.760090 2.527647 3.071515 1.099085 0.000000 4.420162 5.498600 5.888501 5.318384 4.202993 3.677831 6.873132 4.410405 6.253855 5.968654 4.022285 2.799646 2.677444 2.816832 3.168209 2.185561 2.755202 2.944975 2.803037 2.600671 3.808052 3.169273 3.483010 4.341381 3.763232 3.786271 1.096701 1.780562 0.000000 5.948141 7.019980 7.511233 7.031721 5.965086 5.373308 8.456568 5.743384 7.647679 7.668752 5.776403 3.687650 3.803470 4.424501 4.066078 2.145539 4.305901 4.134207 2.755024 3.079277 3.771834 2.547142 2.803301 3.806115 3.166993 2.593172 1.102426 1.785276 1.772889 0.000000 6.058049 7.319984 7.625840 6.756512 5.382375 4.978641 8.693942 6.009190 8.195792 7.274859 4.744995 2.668034 1.509774 3.588760 6.480477 5.581041 2.466037 3.748119 5.729008 5.154482 6.787010 5.685034 6.767960 7.693477 7.007451 6.736674 4.295702 4.639243 3.488921 4.156629 0.000000 5.370726 6.739482 7.602695 7.295669 6.038925 4.966396 8.668303 4.741694 7.258265 8.168833 5.988331 1.508777 2.672070 3.582997 6.076100 4.720153 3.747060 2.459034 3.982299 3.305992 4.854244 3.657093 5.912896 6.543648 6.633854 5.720094 4.172968 5.124439 3.604522 3.798860 3.287061 0.000000 6.729778 8.014261 8.372358 7.535352 6.166241 5.709647 9.443230 6.604345 8.855240 8.064491 5.551540 3.213234 2.356004 4.313515 7.659536 6.756794 3.299243 4.330894 6.713240 6.042654 7.739916 6.595594 7.970533 8.863030 8.278578 7.880977 5.546452 5.957797 4.722973 5.325738 1.337263 3.574107 0.000000 6.481427 7.616411 7.682954 6.629225 5.319741 5.250656 8.700586 6.641999 8.584003 6.958072 4.474549 3.751568 2.348427 4.084222 6.658280 6.017920 2.706770 4.627058 6.453451 5.952785 7.508098 6.521668 7.131149 8.106108 7.172354 7.193032 4.624658 4.665127 3.859518 4.645204 1.326793 4.556326 2.151754 0.000000 6.754043 8.039972 8.431766 7.633998 6.279094 5.783625 9.498186 6.589304 8.853582 8.183160 5.704106 3.031580 2.348194 4.362851 6.574711 5.261538 3.443166 4.231671 5.430217 5.066535 6.522058 5.164182 6.244207 7.219342 6.499322 6.017385 3.922072 4.278827 3.410812 3.464978 1.341451 3.130970 2.157527 2.154408 0.000000 6.410829 7.792659 8.589131 8.171556 6.855830 5.881578 9.670309 5.832925 8.356444 8.984272 6.660821 2.358312 3.033519 4.422705 7.282989 5.902860 4.264346 3.494631 5.271382 4.633943 6.164842 4.855161 7.036421 7.738996 7.689455 6.749330 5.151783 5.988794 4.560780 4.657368 3.105471 1.335873 2.927065 4.429084 2.926342 0.000000 5.957096 7.273548 8.098152 7.775254 6.547793 5.550255 9.141058 5.365370 7.781511 8.610756 6.462207 2.351067 3.239845 4.227475 5.785839 4.039218 4.302578 3.215189 3.418503 3.106847 4.356777 2.822171 5.000341 5.690275 5.724262 4.630966 3.478505 4.427604 3.248347 2.833968 3.628583 1.344963 4.193849 4.778300 3.000234 2.156030 0.000000 5.351398 6.665285 7.713586 7.638285 6.497641 5.270074 8.733910 4.511963 6.999398 8.603717 6.648054 2.348381 3.749846 4.095081 6.414878 5.146646 4.630195 2.718181 4.057806 3.328221 4.689697 3.731321 6.304050 6.741676 7.164710 6.125948 4.965855 6.008098 4.469658 4.652059 4.546815 1.327509 4.703499 5.810619 4.456158 2.154640 2.151735 0.000000 C13H14BF6IN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.8650891999999 AuxInfo=1/0/N:3,2,4,1,5,12,13,32,31,14,36,37,38,33,34,35,18,17,6;19,23,27,16,15/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;/rA:38nC3C3C3C3C3NHHHHHC3C3BICN2N2CHHHCHHHCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s31;s31;s32;s32;s32;/rC:-1.7235,2.072,1.5735;-3.0088,2.5724,1.6685;-3.5672,3.2203,.5671;-2.8168,3.3513,-.602;-1.5346,2.8359,-.6395;-1.0096,2.2152,.4376;-4.5834,3.6159,.617;-1.2131,1.5344,2.3748;-3.5668,2.442,2.5955;-3.2216,3.8444,-1.4856;-.8776,2.8802,-1.5105;2.0384,.4111,.8494;2.1976,.9741,-.5068;.3627,1.5956,.339;-2.7807,-1.0306,-.4582;-1.0448,-2.4209,-.203;1.1739,1.7162,-.8382;.9086,.7881,1.3914;-.6173,-2.3476,1.2559;-.2748,-1.3424,1.5394;-1.427,-2.6598,1.9309;.2322,-3.0364,1.3985;-1.5426,-3.8116,-.5744;-2.3528,-4.1476,.088;-1.8944,-3.8583,-1.6147;-.7003,-4.5163,-.4675;.0483,-1.9456,-1.1494;-.2632,-2.0186,-2.2009;.347,-.9097,-.9485;.9385,-2.58,-1.0059;3.3689,.7645,-1.4361;2.9434,-.5856,1.5306;4.4551,1.4196,-1.0127;3.0981,1.1828,-2.6657;3.6905,-.5358,-1.5095;4.2336,-.2868,1.3552;2.7532,-1.821,1.0343;2.7102,-.6456,2.8361; 0.2402423 0.1252375 0.1060996 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= 1081 1081 1081 1081 1081 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1589.31058348717 -1589.46820863426 -0.157625147082 -1589.95305235798 -0.484843723725 -1589.95435336868 -0.001301010700 -1589.95442302077 -0.000069652093 -1589.95445087867 -0.000027857892 -1589.95445262189 -0.000001743227 -1589.95445350858 -0.000000886683 -1589.95445396169 -0.000000453114 -1589.95445427440 -0.000000312714 -1589.95445434638 -0.000000071975 -1589.95445437668 -0.000000030303 -1589.95445439316 -0.000000016480 -1589.95445439606 -0.000000002899 -1589.95445439654 -0.000000000478 -1589.95445439660 -0.000000000063 -1589.95445440 16 0.7593 1.400131951658e+03 -8.804796919765e+03 3.248024994991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570433906 LenY= 1569229400 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. 0.7593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C N H H H H H C C B I C N N C H H H C H H H C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 13 13 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 19 19 19 19 19 19 0.00550 -0.00559 0.00545 -0.00556 0.00554 -0.02289 -0.00116 -0.00108 0.00050 0.00050 -0.00106 0.00658 0.00496 0.00957 -0.00000 0.00038 -0.00883 -0.00936 0.00013 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00006 0.00002 0.00006 0.00011 -0.01330 -0.01401 0.01167 -0.00061 0.00858 0.00635 0.01333 -0.00015 6.18425 -6.28928 6.12240 -6.25047 6.23007 -7.39635 -5.20031 -4.80612 2.22967 2.21887 -4.73688 7.40269 5.57905 13.72805 -0.00009 0.42667 -2.85266 -3.02567 0.15022 -0.07983 -0.06206 0.02604 -0.04266 0.01409 0.04042 0.00746 -0.07303 0.09463 0.24853 0.50114 -14.95326 -15.75153 49.09856 -2.54793 36.10169 26.69859 56.06538 -0.64944 2.20669 -2.24417 2.18462 -2.23032 2.22305 -2.63920 -1.85560 -1.71494 0.79560 0.79175 -1.69024 2.64146 1.99074 4.89851 -0.00003 0.15225 -1.01790 -1.07963 0.05360 -0.02849 -0.02215 0.00929 -0.01522 0.00503 0.01442 0.00266 -0.02606 0.03377 0.08868 0.17882 -5.33570 -5.62054 17.51959 -0.90917 12.88198 9.52672 20.00552 -0.23174 2.06284 -2.09788 2.04221 -2.08493 2.07813 -2.46716 -1.73464 -1.60315 0.74374 0.74014 -1.58005 2.46927 1.86097 4.57918 -0.00003 0.14232 -0.95154 -1.00925 0.05011 -0.02663 -0.02070 0.00869 -0.01423 0.00470 0.01348 0.00249 -0.02436 0.03157 0.08290 0.16716 -4.98787 -5.25414 16.37752 -0.84990 12.04223 8.90569 18.70140 -0.21663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.020585 0.014040 -0.024203 0.014356 -0.023741 0.025241 0.005518 0.000102 0.001765 0.002005 0.000219 -0.046316 -0.059671 -0.050929 0.001147 -0.000114 -0.029362 -0.017794 -0.000722 -0.000838 -0.000079 -0.000833 -0.000127 -0.000010 -0.000096 -0.000342 -0.000898 -0.000711 -0.000277 -0.001600 -0.001186 -0.002804 0.059390 -0.002931 0.044208 0.012471 -0.021045 -0.006802 0.048397 -0.025681 0.055923 -0.026232 0.053341 -0.059009 0.000072 -0.002172 -0.000796 -0.001159 -0.001796 0.129559 0.150099 0.108996 0.000415 0.001761 0.072823 0.045589 0.002574 0.003082 0.000836 0.002118 0.000803 0.000556 0.000533 0.000967 0.002734 0.000798 0.003506 0.003241 -0.001398 0.002044 -0.040085 0.004483 -0.022266 0.014147 0.055603 0.007133 -0.027811 0.011641 -0.031720 0.011876 -0.029600 0.033769 -0.005590 0.002070 -0.000969 -0.000846 0.001577 -0.083244 -0.090427 -0.058067 -0.001562 -0.001647 -0.043460 -0.027796 -0.001852 -0.002244 -0.000757 -0.001285 -0.000676 -0.000546 -0.000438 -0.000625 -0.001836 -0.000086 -0.003229 -0.001642 0.002584 0.000759 -0.019306 -0.001551 -0.021942 -0.026619 -0.034558 -0.000330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.037381 -0.020089 0.039107 -0.019474 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1.84202 1.84796 1.85551 1.86755 1.87742 1.88060 1.89502 1.93244 1.94148 1.94839 1.95097 1.97117 1.97881 1.98831 1.99112 2.00228 2.00707 2.00982 2.02510 2.03226 2.03735 2.04641 2.06872 2.07300 2.07506 2.08446 2.09369 2.10907 2.12390 2.13089 2.14518 2.15485 2.16410 2.17198 2.18031 2.19341 2.20143 2.21092 2.21630 2.22285 2.22974 2.23454 2.25151 2.26107 2.27009 2.28321 2.29302 2.29674 2.30507 2.32406 2.32786 2.33914 2.35621 2.37390 2.38563 2.39110 2.40600 2.40788 2.41366 2.41870 2.42760 2.44008 2.44429 2.45160 2.45983 2.46689 2.48278 2.48894 2.50756 2.51761 2.52627 2.53662 2.54124 2.55142 2.56008 2.57201 2.58196 2.60050 2.61237 2.61875 2.62902 2.63418 2.64080 2.65243 2.65546 2.66796 2.67023 2.67817 2.68874 2.69308 2.69754 2.70051 2.71586 2.73118 2.73464 2.74077 2.75115 2.76265 2.76586 2.77785 2.79339 2.80451 2.81660 2.82938 2.84045 2.84168 2.84854 2.85525 2.86736 2.87790 2.88089 2.88642 2.89517 2.89975 2.90936 2.91359 2.92934 2.94329 2.95259 2.95576 2.96109 2.96802 2.97382 2.98343 2.98661 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3.83520 3.84796 3.85412 3.85746 3.85987 3.86173 3.87178 3.87520 3.87754 3.88261 3.90066 3.90895 3.91309 3.93613 3.94373 3.94927 3.95312 3.96309 3.96724 3.97219 3.97833 3.98522 3.99008 3.99630 4.00429 4.00747 4.02244 4.02826 4.03254 4.04447 4.04910 4.05637 4.06092 4.07284 4.07807 4.09370 4.11143 4.11285 4.11728 4.12334 4.12820 4.13169 4.13907 4.14861 4.14925 4.16138 4.16433 4.17034 4.17766 4.18942 4.20094 4.20625 4.21275 4.22033 4.23451 4.23981 4.24788 4.25550 4.26223 4.26350 4.27238 4.28163 4.28643 4.29027 4.29856 4.30298 4.31586 4.32501 4.33185 4.33578 4.34536 4.36410 4.38652 4.39143 4.39705 4.40167 4.41531 4.42528 4.44074 4.44841 4.45982 4.46264 4.47128 4.47638 4.48548 4.49160 4.49294 4.55012 4.57294 4.58845 4.60470 4.63748 4.65283 4.65508 4.65859 4.66702 4.68005 4.68544 4.69641 4.71406 4.71759 4.72846 4.73382 4.73944 4.74506 4.75208 4.75904 4.76841 4.77099 4.77668 4.77910 4.79507 4.80392 4.80842 4.84902 4.87504 4.88428 4.89056 4.89327 4.89658 4.92646 4.94188 4.95316 4.96608 4.98029 4.99453 5.00183 5.01207 5.05254 5.05864 5.05940 5.07926 5.08703 5.11094 5.12471 5.13103 5.16316 5.16832 5.17344 5.18131 5.19038 5.20375 5.20802 5.22012 5.23081 5.26073 5.27215 5.27872 5.28305 5.29745 5.30120 5.30918 5.31514 5.33114 5.34182 5.35549 5.36419 5.37193 5.37734 5.39810 5.40900 5.41099 5.41497 5.42914 5.44213 5.44520 5.45281 5.46682 5.46764 5.49462 5.50174 5.52117 5.53119 5.54394 5.54593 5.55589 5.58048 5.61230 5.61643 5.63816 5.65045 5.69948 5.70632 5.71759 5.72577 5.74213 5.76100 5.76669 5.76735 5.78080 5.80142 5.81832 5.83616 5.86513 5.91012 5.94327 5.99308 6.08054 6.08774 6.13161 6.22714 6.27299 6.36620 6.86283 6.89925 6.89965 6.93958 6.94184 6.94296 6.94404 6.94532 6.94785 6.95239 6.95457 6.95667 6.95813 6.95987 6.96303 6.96814 6.96957 6.98104 7.00130 7.07148 7.07818 7.09016 7.09455 7.10114 7.11075 7.16166 7.16661 7.17494 7.18751 7.23828 7.24423 7.46022 7.47227 7.47516 7.48395 7.49741 7.55478 7.61285 7.62032 7.70232 7.70489 7.71498 7.73952 8.39413 8.39782 8.41557 8.41710 8.42043 8.43108 8.56710 8.57327 8.58684 8.59424 8.66899 8.68065 8.79420 8.80480 8.87205 8.88346 8.88867 8.90195 8.99014 8.99115 9.04712 9.06209 9.10045 9.10887 9.11425 9.13366 9.21992 9.24320 9.26650 9.27781 16.31088 22.70235 22.93046 23.02356 23.03445 23.17567 23.20785 23.27825 23.36489 23.47096 23.67070 23.69896 23.84337 23.89506 32.49618 32.55926 33.06268 34.86441 34.93047 35.16082 43.05990 57.27434 57.34439 57.40965 57.46648 57.54557 57.57925 119.77579 2-A. -8.5112 3.5947 1.1806 9.3144 -160.8961 -136.7058 -159.8211 -22.1386 -4.1829 4.1211 -8.4218 15.7686 -7.3468 -22.1386 -4.1829 4.1211 -118.8264 -37.4889 -17.9559 -73.1045 55.1337 15.9483 -40.5622 -9.6672 -10.4409 5.0917 -6207.6671 -3495.3952 -1565.3287 -202.6809 -8.1027 -45.8665 -61.8239 4.8976 -3.1289 -1451.6553 -1286.8405 -833.9788 30.1532 33.8027 -16.1095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1589.9544544 S2=0.75934 S2-1=0. S2A=0.750072 RMSD=5.160e-09 Dipole=-0.0312182,-3.5047449,-1.0699145 Quadrupole=-3.2502592,5.5193051,-2.269046,16.6049484,6.7541715,6.9846507 PG=C01 [X(C13H14B1F6I1N3)] 0 -2.1860264761 -2.4845544936 0.2220568852 0 -2.1350656016 -3.78586899 -0.2420351514 0 -2.1218721877 -4.0150780898 -1.6175019395 0 -2.163346837 -2.9286630124 -2.492131498 0 -2.2183455863 -1.6487331044 -1.9727172145 0 -2.2340016052 -1.4465618285 -0.6385091169 0 -2.0736133124 -5.0340063816 -2.0061632535 0 -2.1800945362 -2.2086217838 1.2781716188 0 -2.0940709319 -4.6076921322 0.47249389 0 -2.1470442156 -3.0674926642 -3.5730137438 0 -2.2424296254 -0.7390462867 -2.5761006032 0 -2.0249242641 1.5513030297 1.2808166068 0 -2.1437042192 2.0768358413 -0.0944496175 0 -2.2158491779 -0.0358388866 -0.1034997056 0 1.5492642403 -1.8013592222 -0.4504659507 0 1.9742001882 -0.0067549468 0.8184812206 0 -2.2700127402 1.110106322 -0.965041512 0 -2.0711099765 0.2436048694 1.2960352732 0 1.2789894742 -0.2230480541 2.1551097332 0 0.1874647776 -0.2970263452 2.0494811256 0 1.656581708 -1.1198219618 2.666985565 0 1.4885640984 0.6504447179 2.7949994794 0 3.4872742092 0.0663844014 0.9764182387 0 3.8895447957 -0.8195904903 1.4877316359 0 3.9969079842 0.177744514 0.0089673895 0 3.7247395778 0.9517467068 1.5906815907 0 1.4293196273 1.2035643231 0.0736635959 0 1.9490449943 1.3617397216 -0.8817698933 0 0.3549087721 1.1153136374 -0.1278444879 0 1.5755780721 2.0981575727 0.7010819817 0 -2.1354410155 3.5293458024 -0.5062312749 0 -1.7428606031 2.3428047093 2.5339614765 0 -3.2660028308 4.1476454677 -0.1487286135 0 -1.9985413663 3.664242553 -1.8190303065 0 -1.1207976419 4.1834168973 0.0787306197 0 -2.458282168 3.469941112 2.5818412841 0 -0.4463120765 2.6951696675 2.5949961283 0 -2.0115721037 1.6397671378 3.6274930739