Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 70 71 345 (5D, 7F) def2SVP 93 93 C1[X(C11H13BN7O)] C1[X(C11H13BN7O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 256.9749999999999 0 2 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:1.3977,-1.1352,1.3378;3.4846,-1.7291,.6419;3.6178,-.6306,1.4079;4.2622,-2.336,.1821;4.5297,-.1266,1.722;2.125,-1.8789,.3036;1.7697,-2.8133,.1421;2.347,-.0471,1.58;2.1715,.4827,2.4244;-2.0555,-1.2687,-.1916;-1.771,.906,.9012;-2.6284,.0621,.0577;-.0876,-.7107,.9377;-3.7345,.4208,-.3695;3.2779,.5312,-1.2141;1.6579,1.651,-2.0519;1.3688,2.4412,-.8707;1.5196,1.8788,.0735;2.0178,3.3333,-.8541;.3241,2.7885,-.8958;3.0326,1.2052,-2.0643;3.7122,2.0729,-2.0219;3.2441,.6603,-2.9995;.7486,.5325,-2.194;.8773,.0633,-3.1839;.9105,-.2562,-1.4298;-.2941,.879,-2.1209;-.887,-1.6694,.2108;-.5938,.5763,1.3438;-2.3204,2.2088,1.2672;-2.8996,-2.196,-.941;-3.535,-2.9645,-1.5292;-2.7145,3.2515,1.5801; /usr/local/CompChem/Gaussian/g16/g16 Output=3_adduct_TMA_neutro.log chk=3_adduct_TMA_neutro.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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 1 14 12 1 1 1 12 1 1 12 1 1 1 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 2 0 1 1 1 0 1 1 0 1 1 1 2 2 0 0 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 6 8 8 10 10 10 11 11 11 12 13 13 13 15 16 16 16 17 17 17 21 21 24 24 24 30 31 6 8 13 3 4 6 5 8 7 26 9 18 12 28 31 12 29 30 14 26 28 29 21 17 21 24 18 19 20 22 23 25 26 27 33 32 1.4669 1.4642 1.5957 1.3457 1.0884 1.409 1.0883 1.4089 1.0126 2.667 1.0121 2.5813 1.4702 1.2992 1.4608 1.4694 1.3001 1.4605 1.2388 2.6092 1.4445 1.4414 1.1123 1.4503 1.4452 1.4485 1.1093 1.1033 1.1012 1.103 1.1028 1.103 1.1101 1.1011 1.1578 1.1577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 1 2 2 7 1 1 1 3 3 9 12 12 28 12 12 29 10 10 11 1 1 1 26 26 28 17 17 21 16 16 16 18 18 19 8 15 15 15 16 16 22 16 16 16 25 25 26 6 6 13 10 11 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 18 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 28 29 8 13 13 4 6 6 5 8 8 2 7 26 7 26 26 3 9 18 9 18 18 28 31 31 29 30 30 11 14 14 26 28 29 28 29 29 21 24 24 18 19 20 19 20 20 17 16 22 23 22 23 23 25 26 27 26 27 27 13 24 24 13 13 99.901 114.8092 116.5708 128.6739 108.6006 121.919 128.704 108.5631 121.916 104.7872 113.9746 85.6386 118.3605 122.0577 107.3322 104.8786 114.4895 104.4815 118.3676 121.7924 92.3385 125.2497 115.8726 118.8734 125.3187 115.8918 118.7857 112.947 123.479 123.5478 85.2856 117.6964 119.5887 82.5722 103.5605 122.6834 111.3866 112.0521 110.9877 112.9527 109.6065 110.0203 108.4893 107.9555 107.6604 156.7169 112.9608 108.1451 107.8496 110.0639 110.0018 107.6484 110.072 112.9246 110.1783 107.3698 107.7 108.42 58.5641 161.112 133.8376 116.677 116.6488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 11 10 11 10 30 31 30 31 33 32 33 32 19 25 19 25 -1 -1 -2 -2 178.5393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5612 181.9457 177.3162 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 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 4 4 6 6 3 3 3 4 4 4 2 2 2 5 5 5 1 1 2 2 7 7 1 3 9 28 28 31 31 12 31 29 29 30 30 12 30 1 1 28 28 29 29 1 26 29 1 26 28 21 21 21 24 24 24 17 17 17 24 24 24 17 17 17 21 21 21 16 19 20 16 16 25 25 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 24 24 24 24 24 24 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 26 26 26 26 26 26 18 18 18 12 12 12 12 28 28 12 12 12 12 29 29 26 26 26 26 26 26 28 28 28 29 29 29 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 18 18 18 26 26 26 26 26 26 2 7 26 2 7 26 3 9 18 3 9 18 26 28 29 26 28 29 5 8 5 8 1 7 26 1 7 26 1 9 18 1 9 18 13 24 13 24 13 24 17 17 17 11 14 11 14 13 13 10 14 10 14 13 13 6 24 6 24 6 24 10 10 10 11 11 11 18 19 20 18 19 20 15 22 23 15 22 23 25 26 27 25 26 27 8 8 8 6 13 6 13 6 13 34.1511 165.0757 -87.8825 159.6662 -69.4093 37.6326 -34.1918 -165.5853 94.9782 -158.4924 70.114 -29.3224 -38.6411 40.4183 -141.5689 77.6534 156.7128 -25.2744 0.0364 169.6819 -169.6763 -0.0308 -22.3619 -150.6827 71.7965 167.0923 38.7716 -98.7492 22.4645 151.581 -95.511 -167.047 -37.9305 74.9774 -23.4078 112.7327 -128.1376 8.0029 90.3639 -133.4956 -77.6412 40.5294 166.3165 -3.5999 178.2044 175.6371 -2.5587 -1.2842 179.4998 3.3904 -178.4152 -175.8865 2.3078 1.6725 -179.0697 21.4305 -140.452 -97.3243 100.7933 140.7555 -21.127 -175.0274 -94.353 7.0257 174.879 82.602 -7.2115 -60.6255 60.4687 178.6689 64.3801 -174.5257 -56.3255 62.8912 -58.0937 -176.5461 -62.7071 176.308 57.8555 169.9377 -70.0866 51.3083 -64.8369 55.1388 176.5338 13.9218 -107.8041 135.7964 -33.5851 91.3688 87.9303 -147.1158 -155.9696 -31.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 365 A 345 A 591 365 1452.6506299101 33 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 78 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00066 0.00093 0.00133 0.00257 0.00398 0.00700 0.00764 0.00886 0.00930 0.01025 0.01198 0.01470 0.01565 0.01766 0.01816 0.01969 0.02138 0.02244 0.02452 0.02552 0.02632 0.03300 0.03541 0.03659 0.04072 0.04365 0.04946 0.05134 0.05293 0.05622 0.05794 0.06153 0.06596 0.07209 0.07542 0.07677 0.08774 0.09791 0.10143 0.10453 0.11057 0.11833 0.12281 0.13237 0.15618 0.15871 0.16007 0.16065 0.16104 0.16165 0.17210 0.18254 0.19389 0.21814 0.24238 0.24669 0.25021 0.25076 0.25136 0.25512 0.28929 0.32109 0.32920 0.33253 0.33351 0.33375 0.33406 0.33495 0.33566 0.33742 0.33924 0.34847 0.35022 0.35068 0.35220 0.36780 0.36875 0.37140 0.38180 0.38639 0.39759 0.40308 0.44845 0.45542 0.46129 0.48256 0.58955 0.63530 0.68800 0.87513 1.29296 1.29370 -2.18459585e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.52905 2.52924 2.97342 2.57620 2.05075 2.59947 2.05071 2.59850 1.92166 7.75221 1.92175 5.78544 2.79596 2.46293 2.74452 2.79521 2.46139 2.74427 2.32154 5.21176 2.68835 2.68965 2.11235 2.72745 2.71693 2.72825 2.10387 2.08151 2.07925 2.08118 2.08045 2.07995 2.10417 2.07857 2.18577 2.18573 1.84742 2.21764 2.21640 2.28172 1.85538 2.14609 2.28156 1.85544 2.14618 1.93306 2.11501 0.93556 2.23472 2.22898 1.49472 1.93343 2.11440 1.51721 2.23474 2.25683 0.98013 2.16877 2.03046 2.08393 2.16795 2.03262 2.08250 1.99317 2.14513 2.14489 1.80599 2.03706 2.03061 1.38676 1.49981 2.21411 1.97296 1.97428 1.96809 1.97971 1.92067 1.92310 1.89206 1.86630 1.87854 2.41588 1.97986 1.87675 1.87017 1.92662 1.92614 1.88056 1.92425 1.97675 1.92357 1.87523 1.88157 1.87921 0.67752 2.25348 2.66283 2.01010 2.01142 3.10766 3.13411 3.16594 3.09833 -0.00913 -3.12305 -2.14239 3.07251 -0.04141 0.93924 0.00933 3.11598 2.29850 -3.07236 0.03429 -0.78320 -1.45854 0.02207 -3.06663 1.61083 3.09143 0.00274 0.00082 -3.13939 3.14051 0.00030 0.00554 3.11707 1.04223 -3.13777 -0.02624 -2.10108 -0.00606 -3.10968 -1.81570 3.13679 0.03317 1.32714 -0.62634 1.89591 -2.18370 0.33855 1.72164 -2.03930 -1.73690 0.26206 2.25521 -0.02636 3.11540 3.12426 -0.01716 0.00311 3.13541 0.01695 -3.12481 -3.14052 0.00090 0.01371 -3.11158 0.42540 -0.93379 -1.58504 -2.94422 2.45230 1.09312 -3.04839 -1.30506 0.03394 3.04017 1.24194 -0.04235 -1.14063 0.98224 3.05107 1.12305 -3.03727 -0.96844 1.14249 -0.96506 -3.04198 -1.12433 3.05130 0.97438 3.00478 -1.17666 0.92972 -1.01225 1.08950 -3.08732 1.03810 -1.10069 -3.12154 -0.56772 0.34294 1.56164 2.47231 -2.69903 -1.78837 0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00189 -0.00001 -0.00214 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00044 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00008 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00028 0.00001 0.00002 -0.00020 -0.00000 0.00005 -0.00013 -0.00005 -0.00022 0.00035 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00032 -0.00010 0.00010 -0.00011 0.00035 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00041 -0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00010 -0.00003 -0.00007 -0.00003 0.00001 0.00025 0.00011 -0.00024 0.00001 -0.00000 0.00007 0.00012 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00030 0.00001 0.00003 -0.00029 0.00039 0.00009 0.00013 0.00039 0.00009 0.00012 0.00010 0.00008 0.00003 0.00001 -0.00001 0.00002 0.00035 -0.00007 -0.00004 0.00029 -0.00001 -0.00003 0.00031 -0.00003 -0.00005 0.00029 0.00012 -0.00044 -0.00008 -0.00064 0.00010 -0.00047 -0.00026 -0.00045 -0.00022 0.00006 0.00009 0.00003 0.00007 -0.00003 -0.00000 -0.00004 -0.00008 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 -0.00126 0.00007 -0.00118 0.00015 -0.00110 0.00001 -0.00039 -0.00002 -0.00000 0.00018 0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 0.00001 -0.00000 0.00006 0.00002 0.00000 0.00006 0.00026 0.00025 0.00025 0.00048 0.00134 0.00051 0.00137 0.00045 0.00131 0.00006 -0.00000 0.00004 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00031 -0.00000 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00008 -0.00009 0.00000 0.00002 -0.00013 -0.00002 0.00012 0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00006 0.00006 -0.00009 0.00010 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00005 0.00004 0.00002 -0.00003 0.00002 -0.00002 0.00005 -0.00008 -0.00000 -0.00001 -0.00006 -0.00017 0.00005 0.00001 -0.00003 0.00001 -0.00014 0.00006 0.00010 -0.00004 0.00001 0.00001 0.00007 -0.00009 -0.00008 -0.00002 0.00004 -0.00004 -0.00011 0.00016 0.00007 0.00000 0.00008 0.00002 0.00001 -0.00004 0.00005 0.00000 0.00005 -0.00001 -0.00006 -0.00001 0.00002 0.00001 0.00014 -0.00003 -0.00004 0.00009 0.00003 -0.00014 0.00009 -0.00008 0.00012 -0.00005 -0.00001 -0.00009 -0.00012 -0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00000 -0.00022 0.00008 -0.00014 0.00008 -0.00013 -0.00010 -0.00007 -0.00002 0.00007 -0.00004 -0.00001 -0.00005 -0.00003 -0.00005 -0.00000 0.00002 -0.00001 0.00004 0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00005 -0.00007 -0.00005 -0.00000 -0.00002 0.00000 0.00010 0.00009 0.00010 0.00012 0.00020 0.00010 0.00018 0.00009 0.00016 0.00008 0.00001 0.00006 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00158 -0.00001 -0.00185 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00029 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00006 0.00008 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00029 0.00002 0.00011 -0.00029 -0.00000 0.00007 -0.00026 -0.00007 -0.00010 0.00040 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 -0.00016 0.00015 -0.00020 0.00045 0.00001 0.00002 0.00002 0.00001 0.00005 -0.00001 -0.00002 -0.00000 -0.00003 0.00001 0.00036 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00001 -0.00005 -0.00006 0.00003 0.00023 0.00016 -0.00031 0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00000 -0.00003 -0.00002 -0.00016 0.00006 0.00008 -0.00007 0.00001 0.00003 -0.00022 -0.00008 -0.00006 -0.00031 0.00043 0.00005 0.00001 0.00054 0.00016 0.00012 0.00018 0.00010 0.00005 -0.00003 0.00004 0.00002 0.00040 -0.00008 -0.00009 0.00028 0.00001 -0.00001 0.00045 -0.00006 -0.00008 0.00038 0.00015 -0.00058 0.00001 -0.00072 0.00022 -0.00052 -0.00027 -0.00054 -0.00035 0.00005 0.00006 0.00006 0.00007 -0.00001 -0.00001 -0.00007 -0.00007 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 -0.00148 0.00015 -0.00131 0.00023 -0.00123 -0.00009 -0.00047 -0.00004 0.00007 0.00014 0.00003 -0.00006 -0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00005 -0.00006 -0.00005 -0.00010 -0.00012 -0.00011 -0.00005 -0.00007 0.00001 0.00001 -0.00002 0.00007 0.00036 0.00034 0.00035 0.00060 0.00154 0.00061 0.00155 0.00053 0.00147 2.52913 2.52925 2.97348 2.57620 2.05075 2.59945 2.05071 2.59852 1.92167 7.75064 1.92174 5.78359 2.79595 2.46293 2.74452 2.79522 2.46138 2.74428 2.32154 5.21148 2.68835 2.68964 2.11233 2.72746 2.71695 2.72823 2.10388 2.08152 2.07924 2.08118 2.08044 2.07996 2.10417 2.07857 2.18577 2.18573 1.84740 2.21757 2.21649 2.28172 1.85538 2.14608 2.28156 1.85546 2.14616 1.93306 2.11499 0.93585 2.23474 2.22908 1.49442 1.93342 2.11447 1.51695 2.23467 2.25673 0.98053 2.16876 2.03047 2.08393 2.16796 2.03262 2.08250 1.99316 2.14514 2.14488 1.80572 2.03690 2.03076 1.38657 1.50026 2.21412 1.97298 1.97430 1.96809 1.97976 1.92066 1.92308 1.89206 1.86627 1.87855 2.41624 1.97985 1.87677 1.87018 1.92662 1.92612 1.88057 1.92426 1.97680 1.92358 1.87518 1.88151 1.87924 0.67775 2.25363 2.66253 2.01011 2.01141 3.10767 3.13406 3.16597 3.09833 -0.00916 -3.12306 -2.14256 3.07257 -0.04133 0.93918 0.00934 3.11601 2.29828 -3.07244 0.03423 -0.78351 -1.45811 0.02212 -3.06661 1.61137 3.09159 0.00286 0.00100 -3.13929 3.14056 0.00028 0.00558 3.11709 1.04263 -3.13785 -0.02633 -2.10080 -0.00605 -3.10969 -1.81526 3.13673 0.03308 1.32752 -0.62618 1.89533 -2.18369 0.33782 1.72186 -2.03981 -1.73717 0.26152 2.25486 -0.02631 3.11546 3.12432 -0.01709 0.00310 3.13540 0.01688 -3.12489 -3.14054 0.00088 0.01374 -3.11160 0.42537 -0.93527 -1.58489 -2.94553 2.45253 1.09189 -3.04848 -1.30553 0.03391 3.04024 1.24208 -0.04233 -1.14069 0.98221 3.05103 1.12304 -3.03724 -0.96842 1.14244 -0.96512 -3.04203 -1.12444 3.05119 0.97428 3.00473 -1.17673 0.92972 -1.01224 1.08948 -3.08725 1.03846 -1.10035 -3.12120 -0.56712 0.34448 1.56226 2.47385 -2.69850 -1.78690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.001499 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.312346e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 6 8 8 10 10 10 11 11 11 12 13 13 13 15 16 16 16 17 17 17 21 21 24 24 24 30 31 6 8 13 3 4 6 5 8 7 26 9 18 12 28 31 12 29 30 14 26 28 29 21 17 21 24 18 19 20 22 23 25 26 27 33 32 1.3383 1.3384 1.5735 1.3633 1.0852 1.3756 1.0852 1.3751 1.0169 4.1023 1.0169 3.0615 1.4796 1.3033 1.4523 1.4792 1.3025 1.4522 1.2285 2.7579 1.4226 1.4233 1.1178 1.4433 1.4377 1.4437 1.1133 1.1015 1.1003 1.1013 1.1009 1.1007 1.1135 1.0999 1.1567 1.1566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 1 2 2 7 1 1 1 3 3 9 12 12 28 12 12 29 10 10 11 1 1 1 26 26 28 17 17 21 16 16 16 18 18 19 8 15 15 15 16 16 22 16 16 16 25 25 26 6 6 13 10 11 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 18 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 28 29 8 13 13 4 6 6 5 8 8 2 7 26 7 26 26 3 9 18 9 18 18 28 31 31 29 30 30 11 14 14 26 28 29 28 29 29 21 24 24 18 19 20 19 20 20 17 16 22 23 22 23 23 25 26 27 26 27 27 13 24 24 13 13 105.8493 127.0612 126.9904 130.7331 106.3052 122.9616 130.7239 106.3091 122.967 110.7564 121.181 53.6036 128.0402 127.711 85.6409 110.7771 121.1463 86.9299 128.041 129.3069 56.1576 124.2612 116.3366 119.4002 124.2145 116.4608 119.3186 114.2001 122.9071 122.8929 103.4755 116.7149 116.3455 79.4557 85.9328 126.8594 113.0421 113.1177 112.7631 113.4292 110.0464 110.1855 108.407 106.9314 107.6327 138.4195 113.4379 107.5299 107.1526 110.3874 110.3597 107.7481 110.2511 113.2596 110.2123 107.443 107.806 107.6709 38.819 129.1147 152.5691 115.1703 115.246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 11 10 11 30 31 30 33 32 33 19 25 19 -1 -1 -2 178.0559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5711 181.3948 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 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 4 4 6 6 3 3 3 4 4 4 2 2 2 5 5 5 1 1 2 2 7 7 1 3 9 28 28 31 31 12 31 29 29 30 30 12 30 1 1 28 28 29 29 1 26 29 1 26 28 21 21 21 24 24 24 17 17 17 24 24 24 17 17 17 21 21 21 16 19 20 16 16 25 25 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 24 24 24 24 24 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 26 26 26 26 26 26 18 18 18 12 12 12 12 28 28 12 12 12 12 29 29 26 26 26 26 26 26 28 28 28 29 29 29 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 18 18 18 26 26 26 26 26 2 7 26 2 7 26 3 9 18 3 9 18 26 28 29 26 28 29 5 8 5 8 1 7 26 1 7 26 1 9 18 1 9 18 13 24 13 24 13 24 17 17 17 11 14 11 14 13 13 10 14 10 14 13 13 6 24 6 24 6 24 10 10 10 11 11 11 18 19 20 18 19 20 15 22 23 15 22 23 25 26 27 25 26 27 8 8 8 6 13 6 13 6 -0.523 -178.9374 -122.7502 176.0419 -2.3725 53.8147 0.5346 178.5326 131.6943 -176.0335 1.9645 -44.8738 -83.5682 1.2644 -175.7047 92.2935 177.1261 0.157 0.0468 -179.874 179.9382 0.0174 0.3173 178.5948 59.7153 -179.7808 -1.5033 -120.3828 -0.347 -178.1713 -104.0322 179.7246 1.9002 76.0394 -35.8865 108.6276 -125.1168 19.3973 98.6428 -116.8431 -99.5173 15.0147 129.214 -1.5102 178.4993 179.0072 -0.9833 0.178 179.6458 0.9709 -179.0386 -179.9388 0.0517 0.7857 -178.2803 24.3735 -53.502 -90.8161 -168.6916 140.5066 62.6312 -174.66 -74.7746 1.9449 174.1892 71.1579 -2.4267 -65.3533 56.2782 174.8133 64.3459 -174.0225 -55.4874 65.4599 -55.2937 -174.2925 -64.4196 174.8268 55.828 172.1613 -67.4174 53.2688 -57.9978 62.4235 -176.8903 59.4788 -63.0646 -178.8513 -32.5279 19.6492 89.4757 141.6528 -154.6431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0270354177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.9749999999999 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:1.3977,-1.1352,1.3378;3.4845,-1.7291,.6419;3.6178,-.6306,1.4079;4.2622,-2.336,.1821;4.5297,-.1266,1.722;2.125,-1.8789,.3036;1.7697,-2.8133,.1421;2.347,-.0471,1.58;2.1715,.4827,2.4244;-2.0555,-1.2687,-.1916;-1.771,.906,.9012;-2.6284,.0621,.0577;-.0876,-.7107,.9377;-3.7345,.4208,-.3694;3.2779,.5312,-1.2141;1.6579,1.651,-2.0519;1.3688,2.4412,-.8707;1.5196,1.8788,.0735;2.0178,3.3333,-.8541;.3241,2.7885,-.8958;3.0326,1.2052,-2.0643;3.7122,2.0729,-2.0219;3.2441,.6603,-2.9995;.7486,.5325,-2.194;.8773,.0633,-3.1839;.9105,-.2562,-1.4298;-.2941,.879,-2.1209;-.887,-1.6694,.2108;-.5938,.5763,1.3438;-2.3204,2.2088,1.2672;-2.8996,-2.196,-.941;-3.535,-2.9645,-1.5292;-2.7145,3.2514,1.5801; 0.000000 2.278563 0.000000 2.277738 1.345746 0.000000 3.314067 1.088372 2.196838 0.000000 3.312754 2.197061 1.088315 2.706377 0.000000 1.466852 1.408972 2.237373 2.188909 3.296229 0.000000 2.093834 2.089511 3.127550 2.538145 4.163221 1.012616 0.000000 1.464184 2.236761 1.408865 3.295636 2.188734 2.243675 3.170620 0.000000 2.096880 3.129399 2.089111 4.164589 2.534867 3.174422 4.029111 1.012146 0.000000 3.779098 5.621269 5.928851 6.418109 6.952081 4.253729 4.138699 4.900343 5.270549 0.000000 3.794445 5.884885 5.626435 6.886772 6.437313 4.826178 5.190940 4.281054 4.247687 2.450469 0.000000 4.391101 6.396716 6.427880 7.297066 7.351501 5.140340 5.255274 5.204288 5.368217 1.470164 1.469352 0.000000 1.595707 3.726188 3.735892 4.704573 4.719707 2.581125 2.915995 2.603897 2.956010 2.336550 2.334346 2.797774 0.000000 5.628108 7.599994 7.636782 8.476561 8.542335 6.330559 6.404462 6.403491 6.533825 2.388578 2.388610 1.238799 4.036000 0.000000 3.581104 2.932001 2.887951 3.337531 3.258954 3.072678 3.911457 3.001367 3.803351 5.721028 5.486967 6.059917 4.183187 7.063980 0.000000 4.395515 4.692359 4.584416 5.260133 5.064549 4.269283 4.975482 4.068084 4.654722 5.076859 4.586257 5.034698 4.190713 5.781217 2.140119 0.000000 4.203381 4.914822 4.436841 5.683438 4.827716 4.540255 5.366138 3.626876 3.916341 5.094110 3.918509 4.743417 3.914785 5.511523 2.722250 1.450317 0.000000 3.270677 4.147428 3.532718 5.029753 3.974919 3.813133 4.699242 2.581322 2.810849 4.770572 3.529788 4.528463 3.167864 5.470615 2.562395 2.142131 1.109288 0.000000 5.015542 5.478772 4.836196 6.184792 4.991656 5.340272 6.231668 4.178503 4.347180 6.181290 4.829845 5.754949 4.898631 6.465758 3.093410 2.096325 1.103304 1.795565 0.000000 4.640750 5.723754 5.276870 6.552146 5.747849 5.144535 5.877598 4.273445 4.444509 4.755927 3.341027 4.130376 3.971830 4.728124 3.731150 2.099900 1.101195 1.787821 1.779630 0.000000 4.441247 4.017224 3.970986 4.370156 4.283847 3.992816 4.755124 3.914000 4.627339 5.959523 5.653221 6.152841 4.734797 7.020121 1.112314 1.445219 2.391808 2.704348 2.650161 3.347863 0.000000 5.189982 4.647894 4.368200 4.959679 4.418476 4.852199 5.686004 4.396765 4.967085 6.912450 6.322298 6.969333 5.562871 7.804688 1.793849 2.097353 2.636718 3.039056 2.413150 3.641293 1.102958 0.000000 5.044357 4.362055 4.607764 4.487464 4.956340 4.314043 4.910145 4.719906 5.531843 6.300081 6.358282 6.647669 5.336806 7.461630 1.790390 2.096483 3.349660 3.728605 3.640270 4.181018 1.102833 1.780535 0.000000 3.959315 4.543450 4.749599 5.120533 5.483326 3.734654 4.206426 4.139360 4.832923 3.887984 4.008529 4.086040 3.471624 4.841438 2.712515 1.448477 2.403946 2.747518 3.354206 2.637195 2.384596 3.344475 2.625442 0.000000 4.706678 4.964582 5.392192 5.342639 6.119153 4.182291 4.486958 4.986690 5.770959 4.396496 4.940882 4.774787 4.303202 5.414633 3.140323 2.100326 3.353642 3.784122 4.173917 3.601102 2.683782 3.664043 2.447859 1.103010 0.000000 2.944426 3.617628 3.939788 4.261194 4.801011 2.667020 3.122099 3.341629 4.122042 3.369748 3.738323 3.852024 2.609165 4.812373 2.504232 2.140793 2.792593 2.681314 3.800257 3.146270 2.653631 3.691174 2.958010 1.110079 1.783250 0.000000 4.345272 5.358466 5.480272 6.033210 6.248835 4.397296 4.797164 4.640000 5.186116 3.381879 3.363802 3.295894 3.453199 3.887683 3.701641 2.100224 2.601625 3.017346 3.601776 2.351345 3.343129 4.181531 3.652200 1.101139 1.779797 1.793672 0.000000 2.602971 4.393167 4.775455 5.192280 5.831382 3.020735 2.893291 3.868557 4.345810 1.299175 2.809084 2.460470 1.444486 3.579673 4.921353 4.756215 4.811978 4.289574 5.882046 4.750154 5.366856 6.335799 5.727146 3.647829 4.199909 2.814217 3.504672 0.000000 2.625922 4.737160 4.381585 5.780341 5.185338 3.808188 4.303448 3.015475 2.970457 2.810386 1.300128 2.461333 1.441435 3.580983 4.640630 4.213829 3.497640 2.788652 4.387687 3.279039 5.016173 5.666500 5.796679 3.784195 4.788294 3.263303 3.490770 2.532383 0.000000 5.001162 7.042418 6.583638 8.072410 7.251578 6.115536 6.573878 5.193470 4.949384 3.780390 1.460469 2.483167 3.690229 2.806242 6.349237 5.211072 4.270248 4.034791 4.958258 3.465305 6.384477 6.872331 7.181012 4.920233 5.885685 4.877401 4.165745 4.267428 2.377388 0.000000 4.978515 6.594056 7.102406 7.250747 8.159023 5.186224 4.832876 6.204924 6.649665 1.460819 3.780231 2.483891 3.693691 2.805590 6.758270 6.066667 6.302987 6.096136 7.400070 5.936252 6.929760 7.944039 7.081074 4.724819 4.939669 4.303341 4.199589 2.377962 4.268837 4.961202 0.000000 5.991496 7.450804 8.076864 8.007545 9.146826 6.047638 5.563806 7.264796 7.751045 2.617969 4.898945 3.535556 4.801046 3.584012 7.663903 6.967251 7.328198 7.181619 8.423261 6.956330 7.797882 8.839703 7.826759 5.569578 5.601308 5.206482 5.062264 3.422995 5.426075 6.004805 1.157704 0.000000 6.017605 8.007147 7.429534 9.047036 7.994377 7.167368 7.678331 6.041494 5.679120 4.899527 2.617657 3.535166 4.797125 3.585205 7.149606 5.905236 4.830787 4.699106 5.322271 3.946894 7.106256 7.460951 7.949370 5.799122 6.764756 5.874031 5.018408 5.424904 3.421909 1.157751 6.005405 6.998500 0.000000 C11H13BN7O(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 0 256.9749999999999 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:-1.3941,-1.1175,-1.3923;-3.4813,-1.7412,-.7241;-3.6164,-.6228,-1.4602;-4.258,-2.3645,-.2852;-4.5294,-.115,-1.7653;-2.1227,-1.8931,-.3828;-1.7632,-2.8297,-.2451;-2.348,-.0281,-1.6096;-2.171,.5256,-2.4382;2.0519,-1.275,.1511;1.7613,.9275,-.8831;2.6189,.0651,-.0586;.0868,-.6964,-.9729;3.7209,.4178,.3841;-3.2963,.4683,1.1944;-1.6867,1.573,2.0712;-1.3957,2.3969,.9137;-1.5386,1.8599,-.0464;-2.0494,3.2857,.9181;-.353,2.7488,.9539;-3.059,1.1199,2.0641;-3.743,1.9849,2.0419;-3.2724,.5484,2.9829;-.7721,.4558,2.1873;-.9034,-.0411,3.1633;-.9258,-.3124,1.4009;.2691,.8097,2.1292;.8876,-1.6705,-.2684;.5882,.6039,-1.3408;2.3057,2.2426,-1.2102;2.8971,-2.2181,.8792;3.5336,-2.9992,1.4493;2.6957,3.2956,-1.4923; 0.4219056 0.2483455 0.2165132 -19.26737 -14.58307 -14.58256 -14.45121 -14.45068 -14.44884 -14.44815 -14.43962 -10.44586 -10.41084 -10.41006 -10.39457 -10.39426 -10.39405 -10.33683 -10.33621 -10.32711 -10.32122 -10.31779 -6.89739 -1.17913 -1.14600 -1.06285 -1.05049 -1.02282 -1.01213 -0.99208 -0.98162 -0.92101 -0.83519 -0.80569 -0.80292 -0.79966 -0.79261 -0.75942 -0.73829 -0.71882 -0.68475 -0.63356 -0.62956 -0.61875 -0.60835 -0.58973 -0.58719 -0.56379 -0.56142 -0.56096 -0.55887 -0.55385 -0.54337 -0.51001 -0.49809 -0.48843 -0.47888 -0.47211 -0.46463 -0.45513 -0.45108 -0.45036 -0.44904 -0.44879 -0.42956 -0.42480 -0.41894 -0.41104 -0.39946 -0.39859 -0.39266 -0.32236 -0.29987 -0.28137 -0.08432 -0.01683 0.02154 0.05659 0.08369 0.10341 0.11378 0.11904 0.12714 0.13173 0.13780 0.14445 0.16132 0.17710 0.18356 0.18734 0.18926 0.19331 0.19750 0.20387 0.21179 0.22086 0.23247 0.24085 0.24492 0.24704 0.25059 0.27080 0.27743 0.28822 0.31069 0.31631 0.33194 0.33575 0.35282 0.37203 0.37823 0.39236 0.39781 0.41488 0.41933 0.42744 0.44535 0.48336 0.49136 0.50526 0.50597 0.52304 0.52585 0.53022 0.53463 0.53861 0.54791 0.56992 0.58112 0.58381 0.58447 0.59273 0.59873 0.60682 0.61789 0.63299 0.63846 0.64418 0.65587 0.66529 0.66942 0.67554 0.69906 0.70201 0.70423 0.71582 0.71700 0.72050 0.72858 0.73318 0.73583 0.74338 0.75075 0.75495 0.75928 0.76402 0.76724 0.77988 0.78175 0.78607 0.79616 0.80190 0.81574 0.81730 0.82544 0.82679 0.84956 0.85826 0.88160 0.89173 0.89980 0.92569 0.93384 0.94947 0.94984 0.95315 0.96630 0.97288 0.98523 0.99820 1.01349 1.02444 1.02910 1.03970 1.04251 1.05888 1.07587 1.08868 1.10521 1.11038 1.11362 1.13045 1.14184 1.15037 1.16571 1.17658 1.18138 1.18996 1.20184 1.21440 1.22174 1.23261 1.23826 1.25137 1.25350 1.26944 1.28191 1.29644 1.34826 1.36454 1.36642 1.38702 1.39943 1.42602 1.43980 1.44919 1.48107 1.52110 1.53385 1.55422 1.55958 1.56722 1.57499 1.58918 1.59847 1.61023 1.63205 1.64003 1.64666 1.64763 1.67561 1.68679 1.70340 1.71359 1.72775 1.73817 1.74117 1.75002 1.75736 1.76679 1.78929 1.81013 1.83076 1.83579 1.86450 1.87094 1.87730 1.88584 1.88883 1.90016 1.90508 1.92072 1.92930 1.93427 1.94412 1.95458 1.95632 1.97134 1.97755 1.98275 2.01008 2.02066 2.02686 2.03662 2.04921 2.05587 2.06597 2.07952 2.09935 2.10206 2.12221 2.12857 2.13415 2.17635 2.20450 2.20710 2.21907 2.25033 2.26673 2.27849 2.31201 2.31834 2.33679 2.35165 2.35502 2.36096 2.36682 2.37529 2.38031 2.40648 2.45112 2.47110 2.49776 2.50285 2.50489 2.51096 2.51274 2.52183 2.52993 2.55288 2.63485 2.64526 2.67283 2.67379 2.71095 2.71498 2.72447 2.72732 2.73340 2.73895 2.78126 2.80126 2.80626 2.81818 2.84760 2.86048 2.88599 2.89492 2.90792 2.92974 2.93467 2.96369 2.96723 2.97721 2.98333 3.01320 3.03824 3.05268 3.05537 3.06284 3.07614 3.13874 3.18000 3.20175 3.21553 3.22504 3.24578 3.24869 3.25267 3.32397 3.33320 3.35416 3.41744 3.51125 3.54608 3.61125 3.61505 3.74486 -19.25971 -14.58132 -14.58071 -14.45256 -14.45203 -14.44766 -14.44701 -14.43964 -10.44665 -10.41057 -10.40979 -10.39541 -10.39192 -10.39163 -10.33748 -10.33684 -10.32710 -10.32116 -10.31780 -6.89522 -1.17684 -1.13169 -1.05916 -1.04729 -1.02285 -1.01073 -0.99002 -0.98036 -0.91888 -0.82646 -0.80348 -0.80288 -0.79955 -0.78885 -0.75826 -0.73491 -0.71668 -0.68464 -0.62876 -0.62776 -0.61693 -0.60396 -0.58813 -0.58498 -0.56264 -0.56087 -0.56023 -0.55813 -0.53897 -0.53349 -0.50827 -0.49263 -0.48592 -0.47235 -0.46410 -0.45499 -0.44909 -0.44898 -0.44863 -0.44814 -0.43329 -0.42454 -0.41995 -0.41802 -0.41067 -0.39358 -0.39088 -0.38907 -0.32031 -0.29908 -0.09437 -0.05617 -0.00011 0.02637 0.07693 0.08438 0.10433 0.11755 0.11979 0.12765 0.13222 0.14116 0.14732 0.16176 0.17852 0.18507 0.18780 0.19101 0.19564 0.20148 0.20535 0.21267 0.22219 0.23487 0.24278 0.24573 0.24954 0.25709 0.27262 0.27828 0.28906 0.31143 0.31701 0.33545 0.33755 0.35471 0.37319 0.38302 0.39709 0.40135 0.41620 0.42185 0.43270 0.45219 0.48396 0.49280 0.50641 0.50735 0.52379 0.52677 0.53115 0.53555 0.54092 0.54927 0.57007 0.58229 0.58527 0.58584 0.59369 0.59967 0.60761 0.61848 0.63345 0.63914 0.64536 0.65560 0.66643 0.67060 0.67622 0.70036 0.70341 0.70529 0.71682 0.71857 0.72229 0.72946 0.73385 0.73715 0.74403 0.75253 0.75578 0.76040 0.76542 0.76820 0.78126 0.78322 0.78748 0.79732 0.80358 0.81735 0.81870 0.82638 0.82833 0.85011 0.85951 0.88294 0.89466 0.90195 0.92696 0.93606 0.95044 0.95151 0.95411 0.96831 0.97448 0.98838 0.99885 1.01389 1.02573 1.03041 1.04154 1.04431 1.06033 1.07792 1.08975 1.10683 1.11461 1.11600 1.13276 1.14632 1.15161 1.16773 1.17936 1.18858 1.19443 1.20337 1.22061 1.22409 1.23690 1.24142 1.25360 1.25763 1.27156 1.28365 1.29810 1.34897 1.36550 1.36925 1.38724 1.40564 1.42926 1.44500 1.45178 1.48447 1.52448 1.53635 1.55896 1.56383 1.56910 1.57547 1.59484 1.59864 1.61403 1.63290 1.64102 1.64758 1.64833 1.67788 1.69016 1.70163 1.71250 1.72853 1.73848 1.74221 1.75129 1.75820 1.76783 1.78937 1.81074 1.83119 1.83698 1.86511 1.87137 1.87826 1.88705 1.88902 1.90156 1.90565 1.92144 1.93132 1.93538 1.94546 1.95512 1.95679 1.97272 1.97883 1.98381 2.01202 2.02165 2.02987 2.03685 2.05077 2.06002 2.07094 2.08077 2.10003 2.10380 2.12716 2.13125 2.13509 2.18391 2.20861 2.20983 2.22096 2.25248 2.26684 2.27876 2.31612 2.31980 2.33725 2.35568 2.35905 2.36428 2.36741 2.37603 2.38343 2.40736 2.45114 2.47254 2.49872 2.50552 2.50629 2.51191 2.51446 2.52299 2.53146 2.55421 2.63819 2.64749 2.67686 2.67736 2.71099 2.71405 2.72616 2.73373 2.73900 2.74805 2.79154 2.80171 2.80825 2.81954 2.85575 2.86423 2.89129 2.89713 2.91047 2.93079 2.93494 2.96433 2.96785 2.97726 2.98344 3.01350 3.03960 3.05391 3.05682 3.06795 3.07933 3.14110 3.18123 3.21507 3.21857 3.22685 3.24593 3.25003 3.25270 3.32568 3.33473 3.35528 3.41977 3.51259 3.54786 3.61323 3.62034 3.74988 2-A. -14.5769 -3.7086 -3.7516 15.5021 -119.0375 -131.9673 -116.1169 9.0744 5.8648 8.4151 3.3364 -9.5934 6.2570 9.0744 5.8648 8.4151 -231.0933 -34.5465 -16.4334 -111.4201 -16.9666 -52.4852 -35.7532 -5.6936 0.0391 43.1469 -4188.0523 -2261.4864 -1289.5193 146.7270 10.1617 76.8187 142.9020 53.2147 -15.2439 -1203.4378 -900.4576 -652.4257 113.4035 3.5787 9.2059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.9749999999999 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:1.5813,-.9699,1.0984;3.6207,-1.8802,1.0731;3.7118,-.6724,1.6987;4.3796,-2.6255,.8583;4.5657,-.1628,2.1332;2.2998,-2.0341,.7212;1.8708,-2.8084,.2207;2.4431,-.1423,1.7016;2.1414,.7592,2.0628;-1.8742,-1.4197,-.2171;-1.6874,.7964,.8899;-2.5348,-.1391,.1187;.0568,-.7054,.8129;-3.6877,.1245,-.214;2.6197,.0987,-1.2108;1.6373,1.7686,-2.1281;1.5202,2.6305,-.9764;1.2678,2.0851,-.0392;2.4626,3.1779,-.8171;.7258,3.3744,-1.1381;2.7371,.8476,-2.0323;3.6782,1.3911,-1.8537;2.848,.2843,-2.9717;.3958,1.1213,-2.4803;.5014,.5902,-3.4386;.0566,.379,-1.7229;-.4029,1.8687,-2.5963;-.6446,-1.7156,.0978;-.4572,.5511,1.2405;-2.2883,2.0692,1.2473;-2.6727,-2.3825,-.9552;-3.273,-3.176,-1.5448;-2.7236,3.0992,1.5435; 0.000000 2.233422 0.000000 2.233356 1.363268 0.000000 3.260258 1.085211 2.228665 0.000000 3.260190 2.228563 1.085187 2.779399 0.000000 1.338315 1.375582 2.191737 2.166633 3.260395 0.000000 2.057767 2.156448 3.183806 2.595062 4.233185 1.016900 0.000000 1.338415 2.191380 1.375068 3.260060 2.166202 2.135612 3.103057 0.000000 2.057552 3.183449 2.156017 4.232859 2.594714 3.102872 4.024265 1.016945 0.000000 3.724729 5.663057 5.952520 6.459186 6.969677 4.322056 4.018114 4.894070 5.105914 0.000000 3.721329 5.947596 5.653660 6.965644 6.447345 4.892700 5.109179 4.312913 4.004634 2.484198 0.000000 4.311958 6.467809 6.465427 7.385078 7.380848 5.227603 5.152214 5.223517 5.143296 1.479556 1.479161 0.000000 1.573466 3.761544 3.761025 4.730341 4.729534 2.608654 2.839724 2.607945 2.837794 2.302094 2.302975 2.742083 0.000000 5.539199 7.686836 7.684160 8.590360 8.585495 6.433057 6.299824 6.428589 6.290034 2.381865 2.381350 1.228505 3.970409 0.000000 2.748212 3.183436 3.201967 3.847098 3.877866 2.895483 3.325895 2.927711 3.373608 4.846430 4.842593 5.328519 3.363093 6.385690 0.000000 4.232414 5.243606 4.990689 5.978930 5.519532 4.797718 5.149823 4.355226 4.340137 5.113473 4.594261 5.108245 4.155523 5.892553 2.143609 0.000000 4.155868 5.381303 4.782077 6.258426 5.171766 5.024716 5.580096 3.963790 3.622687 5.338721 4.139495 5.031189 4.058464 5.829480 2.770104 1.443304 0.000000 3.274963 4.743064 4.073985 5.716545 4.544092 4.314039 4.937357 3.061525 2.634262 4.710287 3.355151 4.408134 3.159012 5.332050 2.673161 2.144862 1.113319 0.000000 4.653034 5.522579 4.766034 6.337375 4.928296 5.436773 6.104432 4.167557 3.774544 6.348710 5.080200 6.070674 4.850314 6.892990 3.108252 2.094350 1.101490 1.796444 0.000000 4.960523 6.393766 5.774096 7.303085 6.161010 5.931798 6.433082 4.835284 4.369021 5.530927 4.072109 4.955373 4.571498 5.558260 3.784446 2.095164 1.100290 1.778653 1.777120 0.000000 3.800106 4.226707 4.144993 4.807912 4.660078 4.009634 4.380991 3.874118 4.139150 5.449755 5.302693 5.778761 4.206107 6.716200 1.117808 1.437737 2.403046 2.768201 2.642481 3.351112 0.000000 4.322772 4.389851 4.108383 4.896949 4.370113 4.501330 5.020534 4.064162 4.254416 6.434902 6.055658 6.695800 4.961940 7.651739 1.789966 2.093604 2.638728 3.095861 2.396911 3.628016 1.101311 0.000000 4.443363 4.652147 4.845026 5.047966 5.404701 4.394635 4.550958 4.710211 5.105967 5.726277 5.978621 6.221297 4.805566 7.095444 1.785330 2.092968 3.353942 3.786753 3.628236 4.173092 1.100927 1.778799 0.000000 4.311228 5.660065 5.628360 6.407575 6.350016 4.881813 4.991448 4.824653 4.880409 4.090453 3.975368 4.114873 3.781187 4.775408 2.757421 1.443729 2.409090 2.765577 3.356767 2.643270 2.399523 3.352590 2.637324 0.000000 4.917802 6.015633 6.188102 6.621537 6.937607 5.236876 5.178453 5.543314 5.743078 4.478996 4.854798 4.733416 4.466701 5.306948 3.113129 2.096632 3.356012 3.791782 4.173074 3.618598 2.653692 3.639350 2.412006 1.100661 0.000000 3.479158 5.062066 5.116051 5.863349 5.957845 4.102295 4.150755 4.206508 4.338502 3.038187 3.168973 3.221084 2.757946 4.044877 2.628759 2.143322 2.787224 2.685635 3.800488 3.124470 2.738745 3.762664 3.059475 1.113478 1.784945 0.000000 5.064216 6.611211 6.468044 7.416559 7.154218 5.791591 5.914478 5.533186 5.423248 4.317301 3.866962 3.993492 4.296537 4.416750 3.766763 2.095594 2.627301 3.062165 3.618119 2.380651 3.349707 4.175512 3.635856 1.099933 1.778126 1.786961 0.000000 2.551902 4.378450 4.757084 5.162297 5.805332 3.026475 2.745268 3.818557 4.212825 1.303324 2.832895 2.461488 1.422612 3.569838 3.957249 4.722457 4.972799 4.256911 5.868481 5.414212 4.748008 5.669803 5.061577 3.972108 4.374518 2.862538 4.490476 0.000000 2.547412 4.750622 4.368985 5.799329 5.151392 3.814991 4.212589 3.017474 2.733566 2.831270 1.302509 2.459898 1.423304 3.568350 3.959872 4.149318 3.626071 2.639371 4.433915 3.876596 4.582899 5.232726 5.360776 3.859692 4.776402 3.012512 4.057105 2.545348 0.000000 4.922699 7.109494 6.612308 8.164203 7.262602 6.177819 6.491834 5.242478 4.690820 3.806350 1.452204 2.492205 3.658818 2.806282 5.832124 5.185989 4.445739 3.781704 5.297423 4.059351 6.124022 6.758397 6.882418 4.690212 5.650452 4.144584 4.285845 4.283508 2.378621 0.000000 4.930423 6.631139 7.122439 7.285781 8.176756 5.258970 4.712424 6.184460 6.492561 1.452340 3.805276 2.490982 3.659001 2.804414 5.850679 6.097760 6.535280 6.027013 7.570229 6.687628 6.392121 7.441795 6.454087 4.900820 5.007912 3.957749 5.090965 2.380418 4.281895 4.981580 0.000000 5.951318 7.486988 8.097920 8.039940 9.168040 6.123280 5.450734 7.239900 7.603715 2.608502 4.921582 3.540513 4.769691 3.582858 6.749738 6.992857 7.550688 7.110869 8.590671 7.685285 7.249027 8.323014 7.174653 5.727320 5.658378 4.873987 5.898524 3.426267 5.438529 6.023130 1.156640 0.000000 5.940322 8.078648 7.460775 9.148605 8.007629 7.229169 7.599824 6.101318 5.423356 4.923478 2.608318 3.542837 4.768513 3.586976 6.718529 5.853898 4.957694 4.411800 5.698691 4.377716 6.904708 7.445881 7.704042 5.461949 6.443293 5.079132 4.902787 5.440054 3.423559 1.156661 6.024442 7.015498 0.000000 C11H13BN7O(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 0 256.9749999999999 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:-1.5983,-1.051,-.8635;-3.6368,-1.921,-.5879;-3.7606,-.8097,-1.3678;-4.3847,-2.6192,-.2262;-4.6373,-.353,-1.8155;-2.2973,-2.0432,-.2996;-1.8419,-2.7471,.276;-2.4918,-.3025,-1.5215;-2.2086,.5365,-2.0216;1.9302,-1.3629,.2878;1.6862,.6821,-1.1014;2.5752,-.1499,-.2616;-.0576,-.7707,-.711;3.7479,.1411,-.0396;-2.4849,.3395,1.3349;-1.4385,2.1061,1.9509;-1.3891,2.7995,.686;-1.1985,2.1269,-.1804;-2.3368,3.3328,.5105;-.5823,3.5476,.6944;-2.5469,1.1958,2.0507;-3.4945,1.7225,1.8566;-2.6018,.7688,3.0639;-.1808,1.4965,2.3126;-.2291,1.1038,3.3397;.1066,.6523,1.6457;.6274,2.2416,2.2751;.6819,-1.6824,.0926;.4352,.4078,-1.3388;2.2702,1.8852,-1.6674;2.7682,-2.2258,1.1016;3.4001,-2.9388,1.7575;2.6914,2.8585,-2.1291; 0.3949983 0.2495490 0.2165160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 363 362 362 362 363 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 363 363 363 363 363 MxSgAt= 33 MxSgA2= 33. 1 0.7951 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 C C C H H N H N H C C C B O H N C H H H C H H C H H H N N C C N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 13 13 14 14 -0.04715 0.00173 0.00045 -0.00043 -0.00041 0.06938 0.00036 0.05426 0.00036 0.03564 0.03642 -0.04153 0.04596 0.11420 -0.00007 -0.00050 -0.00009 -0.00012 -0.00003 -0.00000 0.00023 -0.00001 -0.00001 0.00145 0.00012 -0.00009 -0.00003 -0.03512 -0.03652 -0.02317 -0.02257 0.01482 0.01529 -53.00453 1.94771 0.50195 -1.94035 -1.84137 22.41726 1.61197 17.53149 1.59398 40.06914 40.94614 -46.68672 65.92168 -69.22503 -0.32972 -0.16090 -0.10500 -0.52427 -0.13558 -0.01992 0.26336 -0.04833 -0.06368 1.62770 0.55416 -0.41293 -0.14325 -11.34822 -11.80053 -26.04917 -25.37267 4.78991 4.94029 -18.91333 0.69499 0.17911 -0.69237 -0.65705 7.99904 0.57519 6.25567 0.56877 14.29766 14.61060 -16.65898 23.52249 -24.70121 -0.11765 -0.05741 -0.03747 -0.18707 -0.04838 -0.00711 0.09397 -0.01724 -0.02272 0.58080 0.19774 -0.14734 -0.05111 -4.04933 -4.21072 -9.29499 -9.05360 1.70916 1.76282 -17.68041 0.64969 0.16743 -0.64723 -0.61421 7.47759 0.53769 5.84788 0.53170 13.36563 13.65816 -15.57301 21.98910 -23.09098 -0.10998 -0.05367 -0.03502 -0.17488 -0.04523 -0.00664 0.08785 -0.01612 -0.02124 0.54294 0.18485 -0.13774 -0.04778 -3.78536 -3.93623 -8.68907 -8.46341 1.59774 1.64790 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 0.008963 -0.013115 -0.013175 0.001145 0.002281 -0.090727 -0.004565 -0.093762 -0.006470 -0.063783 -0.062270 0.029807 -0.012361 -0.252074 0.000490 0.001700 0.000598 0.000158 0.000051 0.000213 0.000431 0.000196 0.000160 -0.001019 -0.000320 -0.000745 0.000427 0.025170 0.020680 -0.002320 0.003368 -0.030473 -0.025671 -0.000255 -0.004075 0.001560 -0.000171 -0.000881 -0.013938 0.010195 0.005535 0.000453 -0.078850 -0.064054 0.006652 -0.062703 -0.426665 -0.000791 0.000151 0.001027 0.002052 0.000581 0.001015 -0.000555 -0.000149 -0.000615 -0.001717 -0.001246 -0.004070 -0.001970 0.041888 0.036634 0.023804 0.014669 -0.042496 -0.045966 -0.008708 0.017191 0.011616 -0.000973 -0.001400 0.104665 -0.005630 0.088227 0.006017 0.142633 0.126325 -0.036459 0.075064 0.678739 0.000301 -0.001851 -0.001625 -0.002210 -0.000632 -0.001228 0.000124 -0.000047 0.000456 0.002736 0.001565 0.004815 0.001543 -0.067058 -0.057314 -0.021484 -0.018037 0.072969 0.071636 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 -0.008406 0.010016 0.007390 0.003402 -0.001820 0.029120 -0.004988 0.015202 0.002308 -0.045773 -0.056566 0.022899 -0.038856 -0.277217 -0.000815 -0.000462 -0.000839 -0.001139 -0.000674 -0.001209 -0.000698 -0.000517 -0.000257 0.001321 0.000195 0.000777 -0.000197 0.028016 0.027788 0.014000 -0.007249 -0.013690 -0.033888 -0.012036 0.014783 0.011820 -0.000903 0.002481 0.040128 0.002264 0.024019 -0.001267 -0.120550 -0.123810 0.043479 -0.102604 -0.705106 -0.001367 -0.000863 -0.000185 0.000476 -0.000277 -0.000645 -0.001122 -0.000584 -0.000795 0.000116 -0.000966 -0.002694 -0.001790 0.068863 0.073027 0.009528 0.019771 -0.065548 -0.059339 -0.015650 0.019931 0.021034 -0.001000 -0.000401 0.130825 -0.001910 0.138910 -0.008051 0.090523 0.109227 -0.017857 0.062961 0.512203 0.001094 -0.000729 0.000827 0.001589 0.000691 0.001251 0.000637 0.000580 0.000468 0.004043 0.000169 0.002197 0.001814 -0.040679 -0.044319 -0.020235 -0.020750 0.053109 0.058760 0.3802 0.5572 0.7382 -0.1587 0.8256 -0.5415 0.9112 -0.0887 -0.4024 -0.0267 0.0116 0.0151 -3.586 1.56 2.026 -1.28 0.557 0.723 -1.196 0.52 0.676 1 C 13 0.9134 -0.3726 -0.164 0.2186 0.7889 -0.5744 0.3434 0.4888 0.802 -0.0199 -0.0158 0.0357 -2.664 -2.122 4.786 -0.951 -0.757 1.708 -0.889 -0.708 1.596 2 C 13 0.8641 0.1787 -0.4705 -0.4106 0.7909 -0.4538 0.291 0.5853 0.7568 -0.0181 -0.0143 0.0324 -2.427 -1.925 4.352 -0.866 -0.687 1.553 -0.809 -0.642 1.452 3 C 13 -0.6162 0.7799 0.1101 0.2602 0.0695 0.9631 0.7434 0.622 -0.2457 -0.003 -0.0013 0.0043 -1.601 -0.688 2.289 -0.571 -0.245 0.817 -0.534 -0.229 0.763 4 H 1 -0.5046 -0.3104 0.8056 0.1473 0.8885 0.4346 0.8507 -0.338 0.4026 -0.0028 -0.0014 0.0042 -1.494 -0.736 2.229 -0.533 -0.262 0.795 -0.498 -0.245 0.744 5 H 1 0.7554 -0.6097 0.2399 0.633 0.5845 -0.5076 0.1693 0.5353 0.8275 -0.1015 -0.096 0.1975 -3.914 -3.703 7.617 -1.397 -1.321 2.718 -1.306 -1.235 2.541 6 N 14 0.7142 0.1261 -0.6885 0.6316 0.308 0.7115 -0.3018 0.943 -0.1403 -0.0076 -0.0044 0.0121 -4.07 -2.372 6.443 -1.452 -0.847 2.299 -1.358 -0.791 2.149 7 H 1 0.5767 0.6198 -0.5322 0.8111 -0.5124 0.2821 0.0978 0.5943 0.7982 -0.0996 -0.095 0.1946 -3.841 -3.664 7.505 -1.371 -1.308 2.678 -1.281 -1.222 2.503 8 N 14 0.8732 -0.4498 -0.1877 0.4704 0.6771 0.5658 -0.1275 -0.5824 0.8029 -0.0074 -0.0047 0.0121 -3.941 -2.492 6.433 -1.406 -0.889 2.296 -1.315 -0.831 2.146 9 H 1 0.8893 0.3587 0.2838 -0.221 0.8802 -0.42 -0.4004 0.3107 0.862 -0.1207 -0.1105 0.2313 -16.199 -14.834 31.033 -5.78 -5.293 11.073 -5.403 -4.948 10.351 10 C 13 0.9105 0.1884 0.3681 -0.0172 0.9067 -0.4214 -0.4131 0.3774 0.8288 -0.124 -0.1137 0.2378 -16.643 -15.264 31.907 -5.939 -5.446 11.385 -5.552 -5.091 10.643 11 C 13 -0.4495 0.3383 0.8267 -0.1114 0.8971 -0.4277 0.8863 0.2843 0.3655 -0.0674 0.0123 0.0551 -9.045 1.653 7.392 -3.228 0.59 2.638 -3.017 0.552 2.466 12 C 13 -0.0866 0.9091 -0.4074 0.8483 0.2817 0.4484 -0.5224 0.3068 0.7956 -0.0872 -0.0795 0.1667 -14.933 -13.611 28.545 -5.329 -4.857 10.185 -4.981 -4.54 9.521 13 B 11 0.8856 0.2889 0.3636 -0.1217 0.9 -0.4186 -0.4481 0.3265 0.8322 -0.6319 -0.6274 1.2594 45.727 45.4 -91.127 16.317 16.2 -32.516 15.253 15.144 -30.397 14 O 17 -0.0278 0.8405 -0.5411 0.7582 0.3705 0.5365 0.6514 -0.3954 -0.6476 -0.0015 -9.0E-4 0.0023 -0.783 -0.467 1.251 -0.28 -0.167 0.446 -0.261 -0.156 0.417 15 H 1 0.2338 0.3152 0.9198 0.1003 0.9331 -0.3453 0.9671 -0.173 -0.1865 -0.0023 4.0E-4 0.0019 -0.089 0.014 0.075 -0.032 0.005 0.027 -0.03 0.005 0.025 16 N 14 -0.0239 -0.2815 0.9593 0.8247 0.5368 0.178 -0.565 0.7954 0.2193 -0.0019 0.0 0.0019 -0.25 0.002 0.248 -0.089 0.001 0.089 -0.083 0.001 0.083 17 C 13 -0.2637 -0.3455 0.9006 0.9054 0.2335 0.3547 -0.3329 0.9089 0.2512 -0.003 1.0E-4 0.0029 -1.579 0.027 1.552 -0.563 0.01 0.554 -0.527 0.009 0.518 18 H 1 -0.0364 -0.4254 0.9043 0.8654 0.439 0.2414 -0.4997 0.7914 0.3522 -9.0E-4 -4.0E-4 0.0013 -0.505 -0.196 0.701 -0.18 -0.07 0.25 -0.168 -0.066 0.234 19 H 1 0.066 -0.3823 0.9217 0.8475 0.5091 0.1505 -0.5267 0.7712 0.3576 -0.0018 -6.0E-4 0.0024 -0.957 -0.335 1.292 -0.341 -0.12 0.461 -0.319 -0.112 0.431 20 H 1 0.1257 0.904 -0.4087 0.7061 0.2079 0.6769 0.6969 -0.3737 -0.6121 -9.0E-4 -8.0E-4 0.0018 -0.126 -0.114 0.24 -0.045 -0.041 0.086 -0.042 -0.038 0.08 21 C 13 -0.0373 0.7197 -0.6933 0.7678 0.4647 0.4411 0.6396 -0.5159 -0.5699 -7.0E-4 -5.0E-4 0.0011 -0.363 -0.241 0.604 -0.13 -0.086 0.216 -0.121 -0.08 0.202 22 H 1 -0.083 0.9149 -0.395 0.7931 0.3006 0.5298 -0.6035 0.2693 0.7505 -8.0E-4 -5.0E-4 0.0013 -0.424 -0.25 0.674 -0.151 -0.089 0.24 -0.141 -0.083 0.225 23 H 1 -0.3046 0.8322 -0.4632 0.9442 0.1999 -0.2616 0.1251 0.5171 0.8467 -0.0045 -8.0E-4 0.0052 -0.597 -0.103 0.701 -0.213 -0.037 0.25 -0.199 -0.035 0.234 24 C 13 -0.331 0.9293 -0.1638 0.861 0.3684 0.3506 -0.3862 0.0249 0.9221 -0.0013 -6.0E-4 0.002 -0.718 -0.336 1.053 -0.256 -0.12 0.376 -0.239 -0.112 0.351 25 H 1 -0.341 0.8938 -0.2912 0.8768 0.4142 0.2443 -0.339 0.172 0.9249 -0.0051 -0.0011 0.0062 -2.712 -0.602 3.314 -0.968 -0.215 1.183 -0.905 -0.201 1.105 26 H 1 -0.1887 0.8777 -0.4405 0.8368 0.3785 0.3956 -0.514 0.294 0.8059 -0.0028 -5.0E-4 0.0033 -1.514 -0.271 1.785 -0.54 -0.097 0.637 -0.505 -0.09 0.596 27 H 1 -0.4583 0.2923 0.8394 -0.3521 0.8074 -0.4734 0.8161 0.5125 0.2671 -0.1188 0.0535 0.0653 -4.583 2.064 2.519 -1.635 0.737 0.899 -1.529 0.689 0.84 28 N 14 -0.4889 0.3191 0.8119 0.082 0.9434 -0.3214 0.8685 0.0906 0.4874 -0.1187 0.0541 0.0646 -4.578 2.088 2.49 -1.634 0.745 0.889 -1.527 0.697 0.831 29 N 14 -0.4019 0.3803 0.833 0.873 -0.1155 0.4739 0.2764 0.9176 -0.2856 -0.0353 0.001 0.0343 -4.739 0.134 4.605 -1.691 0.048 1.643 -1.581 0.045 1.536 30 C 13 -0.3941 0.3079 0.866 0.776 0.6163 0.1341 -0.4924 0.7249 -0.4818 -0.0344 0.001 0.0334 -4.618 0.138 4.48 -1.648 0.049 1.599 -1.54 0.046 1.494 31 C 13 -0.5852 0.6384 -0.5 0.7065 0.7041 0.072 -0.398 0.3111 0.863 -0.0715 -0.0508 0.1223 -2.759 -1.959 4.719 -0.985 -0.699 1.684 -0.92 -0.654 1.574 32 N 14 -5.73501319e+00 -1.45908095e+00 -1.47600107e+00 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 6 6 6 1 1 7 1 7 1 6 6 6 5 8 1 7 6 1 1 1 6 1 1 6 1 1 1 7 7 6 6 7 7 0.039800533 0.073155697 -0.110251610 -0.007744063 -0.000803214 -0.027506786 -0.004697000 0.027090571 -0.008314725 -0.000914190 -0.000788075 0.001385428 -0.000941031 -0.000855125 0.001322384 0.000201220 0.003987115 0.105592521 -0.006850969 -0.004168773 -0.013219089 -0.013066362 -0.098817864 0.033045568 -0.004181346 0.014352157 -0.000625294 0.001580729 -0.012221869 -0.005346434 0.004833439 0.010877876 0.005935845 -0.016459114 0.004786979 -0.005575858 -0.024916698 -0.008930494 0.015646678 0.018406322 -0.005711997 0.006819425 0.000222551 -0.000914844 0.001430629 0.000047373 -0.004850211 0.007040038 0.000357660 0.002652772 -0.006543661 -0.000235039 -0.000508040 0.001917997 -0.000868311 -0.001266358 0.000811087 0.000741439 -0.000276581 0.000822890 -0.001577832 0.004583334 -0.006004201 -0.000360695 -0.001430903 0.000344924 0.000193504 0.000242828 0.001231773 0.001070036 0.004328314 -0.005077726 -0.000363147 0.000074446 0.001260225 -0.000457711 -0.000827954 0.001245640 0.000385084 -0.000670733 0.000144227 0.006095915 0.003705619 0.002185988 0.005423311 -0.006035161 -0.000212828 0.000790712 0.000343351 0.000156125 0.000526874 -0.000538799 -0.000175068 0.001824366 0.002330064 0.001570732 0.001132440 -0.002894127 -0.001056844 0.110251610 0.021517071 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7846 0.7785 0.7795 0.7793 0.7795 0.7797 0.7797 0.7797 0.7797 0.7797 0.7796 0.7796 0.7795 0.7795 0.7794 0.7795 0.7795 0.7796 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7798 0.7797 0.7797 0.7797 0.7797 0.7797 0.7797 0.7798 0.7798 0.7798 0.7798 0.7798 0.7798 0.7798 0.7798 0.7798 0.7798 0.7798 0.7798 0.7798 0.7798 0.7801 0.7798 0.7798 0.7800 0.7798 0.7798 0.7798 0.7798 0.7798 0.7798 0.7799 0.7799 0.7799 0.7800 0.7800 0.7800 0.7800 0.7800 0.7800 0.7800 0.7800 0.7800 0.7800 0.7800 0.7800 0.7800 0.7800 0.7800 open 1 1 1 -909.335924152300 -909.335930990517 -0.000006838216 -909.335931378312 -0.000000387796 -909.335931387583 -0.000000009271 -909.335931391084 -0.000000003501 -909.335931391518 -0.000000000434 -909.335931391605 -0.000000000087 -909.335931391626 -0.000000000021 -909.335931391651 -0.000000000025 -909.335931391633 0.000000000017 -909.335931392 10 0.7800 9.003910600320e+02 -5.009219184471e+03 1.751221876598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572588528 LenY= 1572454862 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. 0.7800 (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 C C C H H N H N H C C C B O H N C H H H C H H C H H H N N C C N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 13 13 14 14 -0.02284 -0.00010 -0.00007 -0.00021 -0.00021 0.01217 -0.00064 0.01210 -0.00064 0.03876 0.03811 -0.04257 0.03332 0.12308 0.00016 0.00172 0.00002 0.00007 0.00002 0.00003 -0.00016 0.00002 0.00002 0.00043 0.00002 0.00012 0.00018 -0.02978 -0.02985 -0.02511 -0.02546 0.01721 0.01695 -25.67185 -0.11760 -0.08001 -0.92670 -0.93454 3.93354 -2.86679 3.90983 -2.86025 43.57784 42.84721 -47.85548 47.78740 -74.61045 0.71557 0.55631 0.02097 0.32515 0.09230 0.12933 -0.17469 0.11021 0.06733 0.48262 0.10366 0.52144 0.78887 -9.62097 -9.64421 -28.23281 -28.62332 5.55925 5.47741 -9.16035 -0.04196 -0.02855 -0.33067 -0.33347 1.40358 -1.02294 1.39512 -1.02061 15.54966 15.28895 -17.07602 17.05173 -26.62286 0.25533 0.19850 0.00748 0.11602 0.03294 0.04615 -0.06233 0.03933 0.02403 0.17221 0.03699 0.18606 0.28149 -3.43300 -3.44130 -10.07417 -10.21351 1.98368 1.95448 -8.56321 -0.03923 -0.02669 -0.30911 -0.31173 1.31209 -0.95626 1.30418 -0.95408 14.53600 14.29229 -15.96287 15.94016 -24.88737 0.23869 0.18556 0.00699 0.10846 0.03079 0.04314 -0.05827 0.03676 0.02246 0.16098 0.03458 0.17393 0.26314 -3.20921 -3.21696 -9.41745 -9.54771 1.85436 1.82707 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 0.015957 -0.005213 -0.005140 0.000740 0.001328 -0.039085 -0.000948 -0.038088 -0.001260 -0.104275 -0.100769 0.041230 -0.064725 -0.518715 0.001456 -0.001253 -0.000197 0.000369 0.000285 -0.000071 0.000201 0.000537 0.000261 -0.001352 -0.000473 -0.000548 -0.000550 0.038601 0.040223 0.000917 0.006813 -0.052806 -0.046493 -0.000813 -0.000776 -0.001285 0.000039 -0.000783 -0.003173 0.001550 -0.005110 0.001859 -0.025899 -0.022676 -0.008163 -0.012866 -0.138070 -0.001182 0.000594 0.000813 0.001846 0.000412 0.001013 -0.000095 -0.000273 -0.000594 0.000643 -0.000788 -0.001877 0.000166 0.000916 0.002192 0.017288 0.006808 -0.014093 -0.023637 -0.015144 0.005989 0.006424 -0.000779 -0.000546 0.042258 -0.000602 0.043198 -0.000599 0.130174 0.123444 -0.033067 0.077591 0.656784 -0.000274 0.000658 -0.000616 -0.002215 -0.000697 -0.000941 -0.000106 -0.000264 0.000333 0.000709 0.001261 0.002425 0.000384 -0.039517 -0.042414 -0.018205 -0.013621 0.066899 0.070130 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 0.003532 -0.000919 -0.001493 0.001560 -0.001037 -0.007436 -0.000824 -0.009643 0.000540 -0.055840 -0.057317 0.019005 -0.025812 -0.295957 -0.000760 -0.001031 -0.001340 -0.002093 -0.000904 -0.001014 -0.000478 -0.000561 -0.000272 -0.001123 -0.000390 -0.000851 -0.000629 0.016290 0.009693 0.015073 -0.006711 -0.019829 -0.036224 0.004337 -0.002128 -0.002016 -0.000744 0.001120 -0.013430 0.001062 -0.012931 0.000126 -0.086996 -0.088790 0.021667 -0.040556 -0.464954 -0.001662 -0.001006 -0.000577 -0.000083 -0.000200 -0.000437 -0.000902 -0.000564 -0.000890 -0.001652 -0.001032 -0.001881 -0.001070 0.015728 0.019970 0.004101 0.019182 -0.051819 -0.042216 -0.018438 0.009300 0.009288 -0.000385 -0.000263 0.059556 -0.002830 0.058529 -0.002894 0.158818 0.157149 -0.022653 0.106811 0.845018 0.000895 0.003228 0.001275 0.000454 0.000311 0.000600 0.001247 0.000441 0.000377 0.003401 0.000852 0.003940 0.001933 -0.051268 -0.049293 -0.030164 -0.030988 0.091858 0.088875 -0.1245 0.5615 0.8181 -0.0931 0.8142 -0.573 0.9878 0.1475 0.0491 -0.0285 0.0118 0.0167 -3.819 1.578 2.241 -1.363 0.563 0.8 -1.274 0.526 0.748 1 C 13 -0.2357 0.7803 -0.5793 0.9637 0.2644 -0.0359 -0.1252 0.5668 0.8143 -0.0074 -0.0054 0.0128 -0.993 -0.723 1.716 -0.354 -0.258 0.612 -0.331 -0.241 0.572 2 C 13 0.06 0.8343 -0.5481 0.9887 0.0257 0.1474 -0.137 0.5507 0.8234 -0.0075 -0.0055 0.013 -1.006 -0.735 1.741 -0.359 -0.262 0.621 -0.335 -0.245 0.581 3 C 13 0.6396 -0.6138 0.4628 -0.1115 0.5216 0.8459 0.7606 0.5926 -0.2652 -0.0013 -9.0E-4 0.0022 -0.692 -0.49 1.182 -0.247 -0.175 0.422 -0.231 -0.163 0.394 4 H 1 0.4888 0.7374 -0.4661 -0.1265 0.5885 0.7985 0.8632 -0.3314 0.381 -0.0013 -9.0E-4 0.0022 -0.696 -0.489 1.185 -0.248 -0.175 0.423 -0.232 -0.163 0.395 5 H 1 -0.3603 0.743 -0.564 0.9248 0.3636 -0.1117 -0.1221 0.5619 0.8182 -0.0448 -0.0404 0.0852 -1.727 -1.558 3.285 -0.616 -0.556 1.172 -0.576 -0.52 1.096 6 N 14 -0.2688 0.5 0.8233 0.9276 0.3645 0.0815 -0.2594 0.7856 -0.5618 -0.0027 -0.0012 0.0038 -1.423 -0.629 2.052 -0.508 -0.224 0.732 -0.475 -0.21 0.684 7 H 1 0.1882 0.8293 -0.5261 0.9734 -0.0864 0.212 -0.1303 0.5521 0.8236 -0.0444 -0.04 0.0845 -1.714 -1.545 3.258 -0.611 -0.551 1.163 -0.572 -0.515 1.087 8 N 14 -0.2859 0.5428 0.7897 0.9553 0.0966 0.2794 0.0754 0.8343 -0.5462 -0.0026 -0.0012 0.0038 -1.406 -0.623 2.029 -0.502 -0.222 0.724 -0.469 -0.208 0.677 9 H 1 0.9513 0.2678 0.1523 -0.1409 0.8178 -0.5579 -0.274 0.5093 0.8158 -0.1339 -0.1246 0.2585 -17.971 -16.722 34.694 -6.413 -5.967 12.38 -5.995 -5.578 11.573 10 C 13 0.9569 0.2027 0.2077 -0.0566 0.8323 -0.5514 -0.2847 0.5159 0.808 -0.1322 -0.1229 0.2551 -17.738 -16.49 34.228 -6.329 -5.884 12.214 -5.917 -5.5 11.417 11 C 13 -0.284 0.5096 0.8122 -0.1014 0.8264 -0.5539 0.9535 0.2396 0.183 -0.0549 0.0047 0.0502 -7.361 0.629 6.732 -2.627 0.225 2.402 -2.455 0.21 2.245 12 C 13 -0.097 0.8184 -0.5663 0.9728 0.1982 0.1198 -0.2103 0.5393 0.8154 -0.0837 -0.075 0.1587 -14.333 -12.838 27.171 -5.114 -4.581 9.695 -4.781 -4.282 9.063 13 B 11 0.9543 0.2374 0.1817 -0.0988 0.8241 -0.5577 -0.2822 0.5142 0.8099 -0.6809 -0.6744 1.3553 49.268 48.798 -98.066 17.58 17.412 -34.992 16.434 16.277 -32.711 14 O 17 -0.1358 0.7747 -0.6176 0.5715 0.5705 0.5899 0.8093 -0.2728 -0.5202 -0.0018 -0.001 0.0028 -0.941 -0.543 1.484 -0.336 -0.194 0.529 -0.314 -0.181 0.495 15 H 1 0.0243 0.7142 -0.6995 0.9669 0.161 0.1979 -0.254 0.6812 0.6866 -0.0026 -0.0016 0.0042 -0.1 -0.063 0.163 -0.036 -0.022 0.058 -0.033 -0.021 0.054 16 N 14 -0.3201 -0.6064 0.7278 0.81 0.2232 0.5423 -0.4913 0.7632 0.4198 -0.0014 -0.001 0.0024 -0.191 -0.128 0.319 -0.068 -0.046 0.114 -0.064 -0.043 0.106 17 C 13 -0.0913 -0.1546 0.9837 0.8142 0.5572 0.1631 -0.5734 0.8159 0.075 -0.0023 -0.0011 0.0034 -1.216 -0.576 1.792 -0.434 -0.206 0.639 -0.406 -0.192 0.598 18 H 1 -0.0885 -0.3135 0.9455 0.7404 0.6143 0.273 -0.6663 0.7241 0.1778 -8.0E-4 -5.0E-4 0.0013 -0.417 -0.287 0.704 -0.149 -0.103 0.251 -0.139 -0.096 0.235 19 H 1 0.2468 -0.1502 0.9573 0.8287 0.5449 -0.1282 -0.5024 0.825 0.259 -0.0011 -7.0E-4 0.0018 -0.613 -0.358 0.97 -0.219 -0.128 0.346 -0.204 -0.119 0.324 20 H 1 0.2337 -0.6202 0.7488 0.8116 0.5486 0.2011 -0.5355 0.5607 0.6315 -0.0014 -3.0E-4 0.0018 -0.191 -0.046 0.237 -0.068 -0.017 0.085 -0.064 -0.015 0.079 21 C 13 0.0029 0.7123 -0.7019 0.6233 0.5476 0.5583 0.782 -0.439 -0.4424 -7.0E-4 -5.0E-4 0.0012 -0.378 -0.246 0.625 -0.135 -0.088 0.223 -0.126 -0.082 0.208 22 H 1 -0.1485 0.887 -0.4371 0.7301 0.3965 0.5566 -0.667 0.2365 0.7065 -7.0E-4 -6.0E-4 0.0013 -0.392 -0.302 0.694 -0.14 -0.108 0.248 -0.131 -0.101 0.231 23 H 1 0.3542 -0.5901 0.7255 0.8827 0.4671 -0.051 -0.3088 0.6585 0.6864 -0.0029 -0.0019 0.0047 -0.384 -0.248 0.633 -0.137 -0.089 0.226 -0.128 -0.083 0.211 24 C 13 0.0959 0.9488 -0.3009 0.9113 0.0379 0.4099 -0.4004 0.3135 0.8611 -0.0011 -0.001 0.0021 -0.586 -0.509 1.094 -0.209 -0.182 0.391 -0.195 -0.17 0.365 25 H 1 -0.0708 0.8495 -0.5228 0.9437 0.2269 0.2409 -0.3233 0.4763 0.8177 -0.0042 -0.0012 0.0055 -2.258 -0.658 2.915 -0.806 -0.235 1.04 -0.753 -0.219 0.972 26 H 1 0.3147 -0.6203 0.7185 0.8809 0.4727 0.0222 -0.3534 0.6259 0.6952 -0.0018 -9.0E-4 0.0027 -0.936 -0.488 1.424 -0.334 -0.174 0.508 -0.312 -0.163 0.475 27 H 1 -0.1861 0.559 0.808 -0.4329 0.6916 -0.5782 0.882 0.4574 -0.1133 -0.0786 0.0336 0.045 -3.032 1.295 1.737 -1.082 0.462 0.62 -1.011 0.432 0.579 28 N 14 -0.1829 0.5293 0.8285 0.2291 0.8424 -0.4876 0.9561 -0.1006 0.2753 -0.0783 0.0334 0.045 -3.02 1.287 1.734 -1.078 0.459 0.619 -1.007 0.429 0.578 29 N 14 -0.2794 0.5128 0.8118 0.9129 -0.1201 0.3901 0.2976 0.85 -0.4346 -0.0387 7.0E-4 0.038 -5.189 0.092 5.097 -1.852 0.033 1.819 -1.731 0.031 1.7 30 C 13 -0.2659 0.5112 0.8173 0.8327 0.549 -0.0725 -0.4857 0.6613 -0.5716 -0.0392 7.0E-4 0.0385 -5.266 0.097 5.17 -1.879 0.034 1.845 -1.757 0.032 1.724 31 C 13 0.5881 -0.5822 0.5614 0.7627 0.6302 -0.1455 -0.2691 0.5138 0.8146 -0.0826 -0.0593 0.1419 -3.187 -2.287 5.475 -1.137 -0.816 1.953 -1.063 -0.763 1.826 32 N 14 PT67251.500S 2024-09-24T21:15:12.000 -19.25783 -14.58279 -14.58246 -14.44696 -14.44630 -14.44618 -14.44560 -14.43890 -10.42517 -10.41277 -10.41214 -10.38981 -10.38972 -10.38672 -10.33486 -10.33414 -10.33082 -10.32091 -10.31898 -6.88250 -1.21826 -1.14381 -1.07818 -1.04746 -1.02430 -1.01090 -0.99116 -0.98068 -0.93693 -0.82908 -0.82122 -0.80666 -0.80132 -0.79754 -0.78364 -0.73962 -0.72567 -0.68480 -0.65876 -0.63451 -0.62716 -0.62021 -0.60406 -0.59790 -0.57019 -0.56487 -0.56373 -0.56327 -0.54962 -0.53826 -0.50970 -0.48931 -0.48477 -0.48027 -0.47569 -0.46627 -0.45749 -0.45332 -0.45228 -0.44961 -0.44899 -0.43138 -0.42303 -0.41764 -0.40925 -0.40083 -0.39673 -0.39161 -0.32146 -0.29646 -0.27856 -0.01902 -0.01043 0.03407 0.07469 0.08106 0.10413 0.11693 0.12024 0.12879 0.13937 0.14577 0.15802 0.16185 0.17259 0.18128 0.18685 0.19391 0.20152 0.20733 0.21228 0.21930 0.22214 0.23246 0.24045 0.25268 0.26149 0.26715 0.27328 0.28197 0.29799 0.30748 0.32281 0.32855 0.35085 0.36335 0.36788 0.37477 0.38864 0.40867 0.41940 0.42281 0.43145 0.45999 0.46764 0.48366 0.48956 0.50212 0.50470 0.51971 0.52962 0.53130 0.54677 0.55028 0.57780 0.58325 0.58655 0.59116 0.59689 0.60926 0.61743 0.63148 0.64085 0.64849 0.66071 0.67064 0.67453 0.69528 0.70163 0.70300 0.70565 0.71224 0.71954 0.72214 0.72839 0.73125 0.73623 0.73720 0.74446 0.74845 0.75870 0.76094 0.76594 0.76851 0.77376 0.77675 0.79293 0.80216 0.80575 0.81612 0.82317 0.82515 0.83445 0.85596 0.85928 0.87901 0.89519 0.90835 0.93179 0.94207 0.94638 0.95498 0.96051 0.98396 0.98743 0.99954 1.01100 1.01431 1.01886 1.02501 1.05202 1.05871 1.06971 1.07895 1.09162 1.11877 1.11955 1.13207 1.13670 1.15940 1.16860 1.17221 1.17742 1.19076 1.19457 1.20019 1.21621 1.22718 1.23351 1.23866 1.25396 1.27964 1.28954 1.31753 1.32775 1.34104 1.37120 1.37763 1.37928 1.38785 1.40508 1.41647 1.44475 1.45628 1.49276 1.52803 1.53977 1.56549 1.56649 1.57240 1.58289 1.61088 1.61340 1.62711 1.62966 1.64000 1.68163 1.68386 1.69334 1.70484 1.71804 1.73571 1.74064 1.74942 1.75180 1.76013 1.77315 1.79269 1.81876 1.83911 1.85663 1.86232 1.87333 1.88137 1.89097 1.90250 1.90353 1.91282 1.92005 1.92479 1.93248 1.93392 1.94013 1.95562 1.96647 1.97099 1.97750 2.01986 2.02807 2.04321 2.05432 2.06186 2.06604 2.06953 2.08206 2.08764 2.09941 2.13195 2.16029 2.17630 2.17763 2.21168 2.24262 2.27260 2.27709 2.30323 2.30650 2.32981 2.35313 2.35631 2.35994 2.36141 2.37092 2.37414 2.37928 2.38343 2.40643 2.45302 2.47231 2.48564 2.49709 2.51102 2.51569 2.51791 2.52094 2.53512 2.54413 2.66441 2.68842 2.70920 2.71580 2.72305 2.73053 2.73389 2.74264 2.76287 2.77449 2.77766 2.78799 2.78846 2.80653 2.85093 2.86199 2.86737 2.90325 2.92332 2.92795 2.95318 2.96182 2.97891 2.98135 3.00164 3.00435 3.04282 3.05138 3.07199 3.07770 3.08360 3.14102 3.18449 3.21809 3.22290 3.22485 3.25175 3.25660 3.28223 3.35827 3.40979 3.44216 3.56923 3.57146 3.61799 3.63991 3.65227 3.75630 -19.24961 -14.58207 -14.58174 -14.44720 -14.44662 -14.44566 -14.44498 -14.43887 -10.42575 -10.41265 -10.41202 -10.38782 -10.38700 -10.38696 -10.33556 -10.33485 -10.33082 -10.32090 -10.31896 -6.88055 -1.21737 -1.12836 -1.07658 -1.04340 -1.02425 -1.00886 -0.98879 -0.97887 -0.93613 -0.82335 -0.81602 -0.80661 -0.80122 -0.79518 -0.78094 -0.73653 -0.72347 -0.68468 -0.65820 -0.62997 -0.62444 -0.61859 -0.60271 -0.59758 -0.56813 -0.56397 -0.56360 -0.56233 -0.53305 -0.52757 -0.50824 -0.48772 -0.48218 -0.47612 -0.46916 -0.45749 -0.45326 -0.45225 -0.44718 -0.44653 -0.43188 -0.42240 -0.42194 -0.41656 -0.40875 -0.39261 -0.39079 -0.38639 -0.31797 -0.29512 -0.07878 0.00265 0.00760 0.03650 0.08137 0.09182 0.10513 0.11685 0.12032 0.12927 0.13956 0.14593 0.16141 0.16699 0.17433 0.18192 0.18792 0.19873 0.20499 0.20818 0.21305 0.22013 0.22230 0.23448 0.24281 0.25671 0.26455 0.26828 0.27398 0.28660 0.29824 0.31249 0.32348 0.33142 0.35393 0.36477 0.37328 0.37757 0.39100 0.41018 0.42303 0.42852 0.43422 0.46159 0.46883 0.48614 0.49064 0.50251 0.50581 0.52134 0.53022 0.53259 0.54746 0.55220 0.57867 0.58393 0.58671 0.59233 0.59748 0.61009 0.61803 0.63228 0.64144 0.64839 0.66096 0.67099 0.67535 0.69588 0.70252 0.70462 0.70682 0.71271 0.72106 0.72269 0.72861 0.73195 0.73783 0.73904 0.74477 0.75030 0.76028 0.76226 0.76703 0.76992 0.77496 0.77820 0.79489 0.80258 0.80674 0.81669 0.82472 0.82698 0.83556 0.85715 0.86011 0.88011 0.89781 0.91088 0.93359 0.94351 0.94777 0.95695 0.96179 0.98587 0.98940 1.00012 1.01154 1.01531 1.01985 1.02594 1.05309 1.06018 1.07237 1.08146 1.09389 1.11973 1.12684 1.13624 1.14963 1.16095 1.16990 1.17317 1.17953 1.19465 1.19908 1.21115 1.21685 1.22928 1.23527 1.24072 1.25440 1.28108 1.29014 1.31927 1.32870 1.34165 1.37461 1.37886 1.38071 1.38942 1.40832 1.42154 1.45147 1.45729 1.49310 1.53194 1.54262 1.56655 1.56874 1.57719 1.58772 1.61296 1.61711 1.62852 1.63011 1.64114 1.68536 1.68615 1.69564 1.70297 1.71776 1.73574 1.74096 1.75008 1.75277 1.76088 1.77501 1.79310 1.81934 1.83956 1.85723 1.86322 1.87491 1.88169 1.89126 1.90306 1.90408 1.91344 1.92108 1.92651 1.93381 1.93426 1.94254 1.95638 1.96694 1.97204 1.97816 2.02104 2.03162 2.04455 2.05573 2.06476 2.06694 2.07209 2.08670 2.08849 2.09987 2.13892 2.16088 2.17694 2.18590 2.21800 2.24439 2.27274 2.27766 2.30437 2.31146 2.33016 2.35766 2.36026 2.36237 2.36539 2.37148 2.37475 2.37945 2.38663 2.40748 2.45308 2.47287 2.48671 2.49788 2.51281 2.51845 2.52087 2.52294 2.53728 2.54580 2.66889 2.69071 2.71140 2.71641 2.72427 2.73094 2.74292 2.74669 2.76616 2.77942 2.78135 2.78812 2.78874 2.82156 2.85147 2.86797 2.86857 2.91039 2.92491 2.92833 2.95334 2.96189 2.97896 2.98164 3.00195 3.00511 3.04406 3.05246 3.07765 3.07902 3.08716 3.14165 3.18580 3.22287 3.22432 3.23868 3.25182 3.25670 3.28356 3.35933 3.41241 3.44341 3.57099 3.57255 3.62026 3.64547 3.65273 3.76185 2-A. -5.92277360e+00 -1.27297361e+00 -8.19292629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.0542 -3.2356 -2.0824 15.5381 -118.0577 -127.4610 -120.5540 12.0689 7.2844 10.0874 3.9665 -5.4367 1.4702 12.0689 7.2844 10.0874 -245.9269 -25.8148 -0.6096 -95.8533 -24.2009 -43.3455 -41.0817 -8.5367 -0.9505 58.6115 -4000.3816 -2308.6015 -1412.1218 194.9697 74.9216 138.6064 118.0409 44.2337 40.6514 -1137.5805 -932.1311 -732.1305 133.1132 4.1387 7.1712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -909.3359314 0.780037 0. 0.750645 8.225E-9 6.608E-6 2.0461047,-5.9129684,3.8668637,-7.7592955,6.5076101,-7.0425677 C01 [X(C11H13B1N7O1)] 5.8435321 -1.1781462 1.3550107 -0.000009481 0.000019735 0.000002422 -0.000000177 -0.000000228 -0.000008779 0.000001164 -0.000006550 0.000004407 -0.000001553 -0.000002259 0.000003477 -0.000000977 0.000001172 -0.000001465 0.000021068 -0.000029726 -0.000012702 0.000002770 -0.000003677 0.000000975 -0.000006156 0.000011506 0.000013878 0.000003105 -0.000000827 -0.000001405 -0.000003083 0.000002032 -0.000001664 -0.000000119 -0.000001678 -0.000001039 0.000002802 -0.000000419 0.000000126 -0.000013250 0.000015022 0.000003365 -0.000002086 -0.000000122 -0.000000178 -0.000003028 0.000006436 -0.000005689 -0.000010487 0.000001810 -0.000010165 0.000001020 0.000004459 0.000005054 -0.000000935 -0.000002895 0.000007907 0.000000647 0.000000167 0.000000235 -0.000000055 -0.000001602 -0.000000101 0.000010998 -0.000015900 0.000004617 -0.000000810 0.000001679 -0.000000944 -0.000001021 0.000002290 0.000000508 0.000010618 0.000007597 0.000012449 -0.000003550 -0.000001085 -0.000001490 -0.000000610 -0.000005800 -0.000005494 -0.000000214 -0.000000424 -0.000004693 0.000006793 -0.000002578 0.000001386 -0.000003889 0.000000104 -0.000001694 0.000000414 0.000002036 -0.000002484 0.000000313 0.000000174 -0.000000699 -0.000000086 0.000000020 -0.000001029 -0.000000143 -0.000000468 0.000000909 256.9749999999999 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:1.5813,-.9699,1.0984;3.6207,-1.8802,1.0731;3.7118,-.6724,1.6987;4.3796,-2.6255,.8583;4.5657,-.1628,2.1332;2.2998,-2.0341,.7212;1.8708,-2.8084,.2207;2.4431,-.1423,1.7016;2.1414,.7592,2.0628;-1.8742,-1.4197,-.2171;-1.6874,.7964,.8899;-2.5348,-.1391,.1187;.0568,-.7054,.8129;-3.6877,.1245,-.214;2.6197,.0987,-1.2108;1.6373,1.7686,-2.1281;1.5202,2.6305,-.9764;1.2678,2.0851,-.0392;2.4626,3.1779,-.8171;.7258,3.3744,-1.1381;2.7371,.8476,-2.0323;3.6782,1.3911,-1.8537;2.848,.2843,-2.9717;.3958,1.1213,-2.4803;.5014,.5902,-3.4386;.0566,.379,-1.7229;-.4029,1.8687,-2.5963;-.6446,-1.7156,.0978;-.4572,.5511,1.2405;-2.2883,2.0692,1.2473;-2.6727,-2.3825,-.9552;-3.273,-3.176,-1.5448;-2.7236,3.0992,1.5435; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 93 C1[X(C11H13BN7O)] 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 0 256.9749999999999 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:1.5813,-.9699,1.0984;3.6207,-1.8802,1.0731;3.7118,-.6724,1.6987;4.3796,-2.6255,.8583;4.5657,-.1628,2.1332;2.2998,-2.0341,.7212;1.8708,-2.8084,.2207;2.4431,-.1423,1.7016;2.1414,.7592,2.0628;-1.8742,-1.4197,-.2171;-1.6874,.7964,.8899;-2.5348,-.1391,.1187;.0568,-.7054,.8129;-3.6877,.1245,-.214;2.6197,.0987,-1.2108;1.6373,1.7686,-2.1281;1.5202,2.6305,-.9764;1.2678,2.0851,-.0392;2.4626,3.1779,-.8171;.7258,3.3744,-1.1381;2.7371,.8476,-2.0323;3.6782,1.3911,-1.8537;2.848,.2843,-2.9717;.3958,1.1213,-2.4803;.5014,.5902,-3.4386;.0566,.379,-1.7229;-.4029,1.8687,-2.5963;-.6446,-1.7156,.0978;-.4572,.5511,1.2405;-2.2883,2.0692,1.2473;-2.6727,-2.3825,-.9552;-3.273,-3.176,-1.5448;-2.7236,3.0992,1.5435; 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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 1 14 12 1 1 1 12 1 1 12 1 1 1 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 2 0 1 1 1 0 1 1 0 1 1 1 2 2 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_adduct_TMA_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 6 8 8 10 10 10 11 11 11 12 13 13 13 15 16 16 16 17 17 17 21 21 24 24 24 30 31 6 8 13 3 4 6 5 8 7 26 9 18 12 28 31 12 29 30 14 26 28 29 21 17 21 24 18 19 20 22 23 25 26 27 33 32 1.3383 1.3384 1.5735 1.3633 1.0852 1.3756 1.0852 1.3751 1.0169 4.1023 1.0169 3.0615 1.4796 1.3033 1.4523 1.4792 1.3025 1.4522 1.2285 2.7579 1.4226 1.4233 1.1178 1.4433 1.4377 1.4437 1.1133 1.1015 1.1003 1.1013 1.1009 1.1007 1.1135 1.0999 1.1567 1.1566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 1 2 2 7 1 1 1 3 3 9 12 12 28 12 12 29 10 10 11 1 1 1 26 26 28 17 17 21 16 16 16 18 18 19 8 15 15 15 16 16 22 16 16 16 25 25 26 6 6 13 10 11 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 18 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 28 29 8 13 13 4 6 6 5 8 8 2 7 26 7 26 26 3 9 18 9 18 18 28 31 31 29 30 30 11 14 14 26 28 29 28 29 29 21 24 24 18 19 20 19 20 20 17 16 22 23 22 23 23 25 26 27 26 27 27 13 24 24 13 13 105.8493 127.0612 126.9904 130.7331 106.3052 122.9616 130.7239 106.3091 122.967 110.7564 121.181 53.6036 128.0402 127.711 85.6409 110.7771 121.1463 86.9299 128.041 129.3069 56.1576 124.2612 116.3366 119.4002 124.2145 116.4608 119.3186 114.2001 122.9071 122.8929 103.4755 116.7149 116.3455 79.4557 85.9328 126.8594 113.0421 113.1177 112.7631 113.4292 110.0464 110.1855 108.407 106.9314 107.6327 138.4195 113.4379 107.5299 107.1526 110.3874 110.3597 107.7481 110.2511 113.2596 110.2123 107.443 107.806 107.6709 38.819 129.1147 152.5691 115.1703 115.246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 11 10 11 10 30 31 30 31 33 32 33 32 19 25 19 25 -1 -1 -2 -2 178.0559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5711 181.3948 177.5213 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 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 4 4 6 6 3 3 3 4 4 4 2 2 2 5 5 5 1 1 2 2 7 7 1 3 9 28 28 31 31 12 31 29 29 30 30 12 30 1 1 28 28 29 29 1 26 29 1 26 28 21 21 21 24 24 24 17 17 17 24 24 24 17 17 17 21 21 21 16 19 20 16 16 25 25 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 24 24 24 24 24 24 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 26 26 26 26 26 26 18 18 18 12 12 12 12 28 28 12 12 12 12 29 29 26 26 26 26 26 26 28 28 28 29 29 29 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 18 18 18 26 26 26 26 26 26 2 7 26 2 7 26 3 9 18 3 9 18 26 28 29 26 28 29 5 8 5 8 1 7 26 1 7 26 1 9 18 1 9 18 13 24 13 24 13 24 17 17 17 11 14 11 14 13 13 10 14 10 14 13 13 6 24 6 24 6 24 10 10 10 11 11 11 18 19 20 18 19 20 15 22 23 15 22 23 25 26 27 25 26 27 8 8 8 6 13 6 13 6 13 -0.523 -178.9374 -122.7502 176.0419 -2.3725 53.8147 0.5346 178.5326 131.6943 -176.0335 1.9645 -44.8738 -83.5682 1.2644 -175.7047 92.2935 177.1261 0.157 0.0468 -179.874 179.9382 0.0174 0.3173 178.5948 59.7153 -179.7808 -1.5033 -120.3828 -0.347 -178.1713 -104.0322 179.7246 1.9002 76.0394 -35.8865 108.6276 -125.1168 19.3973 98.6428 -116.8431 -99.5173 15.0147 129.214 -1.5102 178.4993 179.0072 -0.9833 0.178 179.6458 0.9709 -179.0386 -179.9388 0.0517 0.7857 -178.2803 24.3735 -53.502 -90.8161 -168.6916 140.5066 62.6312 -174.66 -74.7746 1.9449 174.1892 71.1579 -2.4267 -65.3533 56.2782 174.8133 64.3459 -174.0225 -55.4874 65.4599 -55.2937 -174.2925 -64.4196 174.8268 55.828 172.1613 -67.4174 53.2688 -57.9978 62.4235 -176.8903 59.4788 -63.0646 -178.8513 -32.5279 19.6492 89.4757 141.6528 -154.6431 -102.466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00003 0.00042 0.00081 0.00116 0.00192 0.00266 0.00478 0.00487 0.00564 0.00642 0.00804 0.00821 0.00903 0.01030 0.01129 0.01261 0.01345 0.01558 0.01570 0.01794 0.02494 0.03147 0.03492 0.03514 0.03643 0.04201 0.04325 0.04382 0.04860 0.05111 0.05817 0.06103 0.06119 0.06371 0.06601 0.07067 0.07242 0.07553 0.08172 0.08254 0.08381 0.09364 0.09703 0.10299 0.10595 0.10719 0.11848 0.12977 0.13385 0.14033 0.15613 0.16175 0.17321 0.17875 0.18177 0.18418 0.18471 0.20387 0.20884 0.21302 0.21639 0.25867 0.26823 0.28108 0.29953 0.30819 0.31709 0.32503 0.32746 0.33843 0.34094 0.34176 0.34241 0.34379 0.34648 0.35726 0.36300 0.36962 0.38159 0.38565 0.38611 0.39053 0.39845 0.44289 0.45482 0.47097 0.47277 0.54029 0.57599 0.66744 0.76800 1.29895 1.29968 Angle between quadratic step and forces= 85.17 degrees. 1 2 3 0.00175653 0.00000144 0.00000000 0.00000148 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.52905 2.52924 2.97342 2.57620 2.05075 2.59947 2.05071 2.59850 1.92166 7.75221 1.92175 5.78544 2.79596 2.46293 2.74452 2.79521 2.46139 2.74427 2.32154 5.21176 2.68835 2.68965 2.11235 2.72745 2.71693 2.72825 2.10387 2.08151 2.07925 2.08118 2.08045 2.07995 2.10417 2.07857 2.18577 2.18573 1.84742 2.21764 2.21640 2.28172 1.85538 2.14609 2.28156 1.85544 2.14618 1.93306 2.11501 0.93556 2.23472 2.22898 1.49472 1.93343 2.11440 1.51721 2.23474 2.25683 0.98013 2.16877 2.03046 2.08393 2.16795 2.03262 2.08250 1.99317 2.14513 2.14489 1.80599 2.03706 2.03061 1.38676 1.49981 2.21411 1.97296 1.97428 1.96809 1.97971 1.92067 1.92310 1.89206 1.86630 1.87854 2.41588 1.97986 1.87675 1.87017 1.92662 1.92614 1.88056 1.92425 1.97675 1.92357 1.87523 1.88157 1.87921 0.67752 2.25348 2.66283 2.01010 2.01142 3.10766 3.13411 3.16594 3.09833 -0.00913 -3.12305 -2.14239 3.07251 -0.04141 0.93924 0.00933 3.11598 2.29850 -3.07236 0.03429 -0.78320 -1.45854 0.02207 -3.06663 1.61083 3.09143 0.00274 0.00082 -3.13939 3.14051 0.00030 0.00554 3.11707 1.04223 -3.13777 -0.02624 -2.10108 -0.00606 -3.10968 -1.81570 3.13679 0.03317 1.32714 -0.62634 1.89591 -2.18370 0.33855 1.72164 -2.03930 -1.73690 0.26206 2.25521 -0.02636 3.11540 3.12426 -0.01716 0.00311 3.13541 0.01695 -3.12481 -3.14052 0.00090 0.01371 -3.11158 0.42540 -0.93379 -1.58504 -2.94422 2.45230 1.09312 -3.04839 -1.30506 0.03394 3.04017 1.24194 -0.04235 -1.14063 0.98224 3.05107 1.12305 -3.03727 -0.96844 1.14249 -0.96506 -3.04198 -1.12433 3.05130 0.97438 3.00478 -1.17666 0.92972 -1.01225 1.08950 -3.08732 1.03810 -1.10069 -3.12154 -0.56772 0.34294 1.56164 2.47231 -2.69903 -1.78837 0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 0.00006 -0.00000 0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00715 -0.00001 -0.00108 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00236 0.00001 -0.00003 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00014 0.00016 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00037 0.00001 0.00069 -0.00020 -0.00001 0.00007 -0.00048 -0.00006 0.00038 0.00021 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00163 -0.00019 0.00019 -0.00043 -0.00095 0.00001 -0.00005 0.00006 -0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00044 -0.00008 0.00007 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00006 0.00002 -0.00007 -0.00006 0.00004 -0.00098 -0.00078 -0.00136 0.00000 -0.00001 0.00000 0.00005 0.00002 -0.00002 0.00000 -0.00007 -0.00086 0.00012 0.00005 -0.00074 -0.00001 -0.00000 0.00018 -0.00011 -0.00011 0.00008 -0.00042 -0.00016 -0.00020 -0.00028 -0.00002 -0.00007 0.00017 0.00012 0.00004 -0.00001 0.00001 0.00008 -0.00047 -0.00011 -0.00003 -0.00059 0.00001 0.00000 0.00048 -0.00004 -0.00005 0.00043 -0.00025 -0.00135 0.00056 -0.00055 0.00026 -0.00084 -0.00082 -0.00113 -0.00123 0.00003 0.00004 0.00003 0.00004 -0.00000 -0.00000 -0.00005 -0.00006 -0.00008 -0.00009 0.00004 0.00006 0.00021 0.00225 0.00064 0.00267 0.00025 0.00229 -0.00008 0.00157 -0.00002 0.00005 -0.00131 0.00000 0.00029 0.00030 0.00030 0.00025 0.00026 0.00025 -0.00004 -0.00007 -0.00008 -0.00005 -0.00007 -0.00008 -0.00027 -0.00032 -0.00021 -0.00031 -0.00037 -0.00026 0.00244 0.00244 0.00243 0.00220 -0.00074 0.00219 -0.00075 0.00211 -0.00083 0.00007 0.00001 0.00006 -0.00000 0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00715 -0.00001 -0.00108 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00236 0.00001 -0.00003 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00014 0.00016 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00037 0.00001 0.00069 -0.00020 -0.00001 0.00007 -0.00048 -0.00006 0.00038 0.00021 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00163 -0.00019 0.00019 -0.00043 -0.00095 0.00001 -0.00005 0.00006 -0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00044 -0.00008 0.00007 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00006 0.00002 -0.00007 -0.00006 0.00004 -0.00098 -0.00078 -0.00136 0.00000 -0.00001 0.00000 0.00005 0.00002 -0.00002 0.00000 -0.00007 -0.00086 0.00012 0.00005 -0.00074 -0.00001 -0.00000 0.00018 -0.00011 -0.00011 0.00008 -0.00042 -0.00016 -0.00020 -0.00029 -0.00002 -0.00007 0.00017 0.00011 0.00004 -0.00001 0.00001 0.00008 -0.00047 -0.00011 -0.00003 -0.00059 0.00001 0.00000 0.00048 -0.00004 -0.00005 0.00043 -0.00025 -0.00135 0.00056 -0.00055 0.00026 -0.00084 -0.00082 -0.00113 -0.00123 0.00003 0.00004 0.00003 0.00004 -0.00000 -0.00000 -0.00005 -0.00006 -0.00008 -0.00009 0.00004 0.00006 0.00022 0.00225 0.00064 0.00267 0.00025 0.00228 -0.00008 0.00157 -0.00002 0.00005 -0.00131 0.00000 0.00029 0.00030 0.00030 0.00025 0.00026 0.00025 -0.00004 -0.00007 -0.00008 -0.00005 -0.00007 -0.00008 -0.00027 -0.00032 -0.00021 -0.00031 -0.00037 -0.00026 0.00244 0.00244 0.00243 0.00220 -0.00074 0.00219 -0.00075 0.00210 -0.00083 2.52912 2.52925 2.97348 2.57620 2.05075 2.59946 2.05071 2.59853 1.92167 7.75937 1.92173 5.78437 2.79595 2.46293 2.74452 2.79521 2.46138 2.74427 2.32154 5.21412 2.68836 2.68963 2.11232 2.72747 2.71697 2.72824 2.10388 2.08152 2.07924 2.08118 2.08044 2.07996 2.10416 2.07857 2.18577 2.18573 1.84741 2.21749 2.21656 2.28172 1.85538 2.14608 2.28157 1.85546 2.14616 1.93306 2.11500 0.93519 2.23474 2.22966 1.49451 1.93342 2.11447 1.51673 2.23468 2.25721 0.98034 2.16876 2.03047 2.08393 2.16796 2.03262 2.08249 1.99317 2.14513 2.14489 1.80762 2.03687 2.03080 1.38633 1.49886 2.21412 1.97291 1.97433 1.96805 1.97973 1.92065 1.92309 1.89207 1.86630 1.87856 2.41632 1.97979 1.87682 1.87019 1.92661 1.92613 1.88058 1.92425 1.97681 1.92359 1.87516 1.88151 1.87925 0.67654 2.25270 2.66147 2.01010 2.01141 3.10767 3.13416 3.16595 3.09831 -0.00913 -3.12312 -2.14325 3.07263 -0.04136 0.93850 0.00932 3.11598 2.29868 -3.07248 0.03418 -0.78311 -1.45896 0.02191 -3.06683 1.61054 3.09141 0.00267 0.00099 -3.13928 3.14056 0.00029 0.00555 3.11715 1.04176 -3.13787 -0.02627 -2.10167 -0.00604 -3.10967 -1.81522 3.13675 0.03312 1.32757 -0.62659 1.89456 -2.18314 0.33800 1.72191 -2.04013 -1.73772 0.26093 2.25398 -0.02632 3.11544 3.12430 -0.01712 0.00310 3.13541 0.01689 -3.12487 -3.14060 0.00082 0.01375 -3.11152 0.42561 -0.93154 -1.58440 -2.94155 2.45256 1.09541 -3.04847 -1.30349 0.03393 3.04022 1.24063 -0.04235 -1.14034 0.98254 3.05136 1.12330 -3.03701 -0.96819 1.14245 -0.96513 -3.04206 -1.12438 3.05123 0.97430 3.00452 -1.17697 0.92951 -1.01257 1.08913 -3.08757 1.04054 -1.09824 -3.11911 -0.56552 0.34221 1.56383 2.47156 -2.69693 -1.78920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.006737 0.001757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.281056e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 365 A 345 A 345 591 365 71 70 1448.2959577286 33 33 33 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 -0.0256412797 0.000000 2.233422 0.000000 2.233356 1.363268 0.000000 3.260258 1.085211 2.228665 0.000000 3.260190 2.228563 1.085187 2.779399 0.000000 1.338315 1.375582 2.191737 2.166633 3.260395 0.000000 2.057767 2.156448 3.183806 2.595062 4.233185 1.016900 0.000000 1.338415 2.191380 1.375068 3.260060 2.166202 2.135612 3.103057 0.000000 2.057552 3.183449 2.156017 4.232859 2.594714 3.102872 4.024265 1.016945 0.000000 3.724729 5.663057 5.952520 6.459186 6.969677 4.322056 4.018114 4.894070 5.105914 0.000000 3.721329 5.947596 5.653660 6.965644 6.447345 4.892700 5.109179 4.312913 4.004634 2.484198 0.000000 4.311958 6.467809 6.465427 7.385078 7.380848 5.227603 5.152214 5.223517 5.143296 1.479556 1.479161 0.000000 1.573466 3.761544 3.761025 4.730341 4.729534 2.608654 2.839724 2.607945 2.837794 2.302094 2.302975 2.742083 0.000000 5.539199 7.686836 7.684160 8.590360 8.585495 6.433057 6.299824 6.428589 6.290034 2.381865 2.381350 1.228505 3.970409 0.000000 2.748212 3.183436 3.201967 3.847098 3.877866 2.895483 3.325895 2.927711 3.373608 4.846430 4.842593 5.328519 3.363093 6.385690 0.000000 4.232414 5.243606 4.990689 5.978930 5.519532 4.797718 5.149823 4.355226 4.340137 5.113473 4.594261 5.108245 4.155523 5.892553 2.143609 0.000000 4.155868 5.381303 4.782077 6.258426 5.171766 5.024716 5.580096 3.963790 3.622687 5.338721 4.139495 5.031189 4.058464 5.829480 2.770104 1.443304 0.000000 3.274963 4.743064 4.073985 5.716545 4.544092 4.314039 4.937357 3.061525 2.634262 4.710287 3.355151 4.408134 3.159012 5.332050 2.673161 2.144862 1.113319 0.000000 4.653034 5.522579 4.766034 6.337375 4.928296 5.436773 6.104432 4.167557 3.774544 6.348710 5.080200 6.070674 4.850314 6.892990 3.108252 2.094350 1.101490 1.796444 0.000000 4.960523 6.393766 5.774096 7.303085 6.161010 5.931798 6.433082 4.835284 4.369021 5.530927 4.072109 4.955373 4.571498 5.558260 3.784446 2.095164 1.100290 1.778653 1.777120 0.000000 3.800106 4.226707 4.144993 4.807912 4.660078 4.009634 4.380991 3.874118 4.139150 5.449755 5.302693 5.778761 4.206107 6.716200 1.117808 1.437737 2.403046 2.768201 2.642481 3.351112 0.000000 4.322772 4.389851 4.108383 4.896949 4.370113 4.501330 5.020534 4.064162 4.254416 6.434902 6.055658 6.695800 4.961940 7.651739 1.789966 2.093604 2.638728 3.095861 2.396911 3.628016 1.101311 0.000000 4.443363 4.652147 4.845026 5.047966 5.404701 4.394635 4.550958 4.710211 5.105967 5.726277 5.978621 6.221297 4.805566 7.095444 1.785330 2.092968 3.353942 3.786753 3.628236 4.173092 1.100927 1.778799 0.000000 4.311228 5.660065 5.628360 6.407575 6.350016 4.881813 4.991448 4.824653 4.880409 4.090453 3.975368 4.114873 3.781187 4.775408 2.757421 1.443729 2.409090 2.765577 3.356767 2.643270 2.399523 3.352590 2.637324 0.000000 4.917802 6.015633 6.188102 6.621537 6.937607 5.236876 5.178453 5.543314 5.743078 4.478996 4.854798 4.733416 4.466701 5.306948 3.113129 2.096632 3.356012 3.791782 4.173074 3.618598 2.653692 3.639350 2.412006 1.100661 0.000000 3.479158 5.062066 5.116051 5.863349 5.957845 4.102295 4.150755 4.206508 4.338502 3.038187 3.168973 3.221084 2.757946 4.044877 2.628759 2.143322 2.787224 2.685635 3.800488 3.124470 2.738745 3.762664 3.059475 1.113478 1.784945 0.000000 5.064216 6.611211 6.468044 7.416559 7.154218 5.791591 5.914478 5.533186 5.423248 4.317301 3.866962 3.993492 4.296537 4.416750 3.766763 2.095594 2.627301 3.062165 3.618119 2.380651 3.349707 4.175512 3.635856 1.099933 1.778126 1.786961 0.000000 2.551902 4.378450 4.757084 5.162297 5.805332 3.026475 2.745268 3.818557 4.212825 1.303324 2.832895 2.461488 1.422612 3.569838 3.957249 4.722457 4.972799 4.256911 5.868481 5.414212 4.748008 5.669803 5.061577 3.972108 4.374518 2.862538 4.490476 0.000000 2.547412 4.750622 4.368985 5.799329 5.151392 3.814991 4.212589 3.017474 2.733566 2.831270 1.302509 2.459898 1.423304 3.568350 3.959872 4.149318 3.626071 2.639371 4.433915 3.876596 4.582899 5.232726 5.360776 3.859692 4.776402 3.012512 4.057105 2.545348 0.000000 4.922699 7.109494 6.612308 8.164203 7.262602 6.177819 6.491834 5.242478 4.690820 3.806350 1.452204 2.492205 3.658818 2.806282 5.832124 5.185989 4.445739 3.781704 5.297423 4.059351 6.124022 6.758397 6.882418 4.690212 5.650452 4.144584 4.285845 4.283508 2.378621 0.000000 4.930423 6.631139 7.122439 7.285781 8.176756 5.258970 4.712424 6.184460 6.492561 1.452340 3.805276 2.490982 3.659001 2.804414 5.850679 6.097760 6.535280 6.027013 7.570229 6.687628 6.392121 7.441795 6.454087 4.900820 5.007912 3.957749 5.090965 2.380418 4.281895 4.981580 0.000000 5.951318 7.486988 8.097920 8.039940 9.168040 6.123280 5.450734 7.239900 7.603715 2.608502 4.921582 3.540513 4.769691 3.582858 6.749738 6.992857 7.550688 7.110869 8.590671 7.685285 7.249027 8.323014 7.174653 5.727320 5.658378 4.873987 5.898524 3.426267 5.438529 6.023130 1.156640 0.000000 5.940322 8.078648 7.460775 9.148605 8.007629 7.229169 7.599824 6.101318 5.423356 4.923478 2.608318 3.542837 4.768513 3.586976 6.718529 5.853898 4.957694 4.411800 5.698691 4.377716 6.904708 7.445881 7.704042 5.461949 6.443293 5.079132 4.902787 5.440054 3.423559 1.156661 6.024442 7.015498 0.000000 C11H13BN7O(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 0 256.9749999999999 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:-1.5983,-1.051,-.8635;-3.6368,-1.921,-.5879;-3.7606,-.8097,-1.3678;-4.3847,-2.6192,-.2262;-4.6373,-.353,-1.8155;-2.2973,-2.0432,-.2996;-1.8419,-2.7471,.276;-2.4918,-.3025,-1.5215;-2.2086,.5365,-2.0216;1.9302,-1.3629,.2878;1.6862,.6821,-1.1014;2.5752,-.1499,-.2616;-.0576,-.7707,-.711;3.7479,.1411,-.0396;-2.4849,.3395,1.3349;-1.4385,2.1061,1.9509;-1.3891,2.7995,.686;-1.1985,2.1269,-.1804;-2.3368,3.3328,.5105;-.5823,3.5476,.6944;-2.5469,1.1958,2.0507;-3.4945,1.7225,1.8566;-2.6018,.7688,3.0639;-.1808,1.4965,2.3126;-.2291,1.1038,3.3397;.1066,.6523,1.6457;.6274,2.2416,2.2751;.6819,-1.6824,.0926;.4352,.4078,-1.3388;2.2702,1.8852,-1.6674;2.7682,-2.2258,1.1016;3.4001,-2.9388,1.7575;2.6914,2.8585,-2.1291; 0.3949983 0.2495490 0.2165160 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 364 363 364 364 364 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -909.335931391655 -909.335931392 1 0.7800 9.003910605578e+02 -5.009219186708e+03 1.751221878310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572588528 LenY= 1572454862 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. 0.7800 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9905 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.87D-14 1.00D-09 XBig12= 2.51D+02 7.94D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.87D-14 1.00D-09 XBig12= 3.90D+01 1.21D+00. 99 vectors produced by pass 2 Test12= 3.87D-14 1.00D-09 XBig12= 3.48D+00 3.97D-01. 99 vectors produced by pass 3 Test12= 3.87D-14 1.00D-09 XBig12= 1.29D-01 9.55D-02. 99 vectors produced by pass 4 Test12= 3.87D-14 1.00D-09 XBig12= 2.50D-03 8.49D-03. 99 vectors produced by pass 5 Test12= 3.87D-14 1.00D-09 XBig12= 2.53D-05 4.93D-04. 99 vectors produced by pass 6 Test12= 3.87D-14 1.00D-09 XBig12= 2.39D-07 5.71D-05. 75 vectors produced by pass 7 Test12= 3.87D-14 1.00D-09 XBig12= 2.48D-09 4.92D-06. 28 vectors produced by pass 8 Test12= 3.87D-14 1.00D-09 XBig12= 2.41D-11 3.64D-07. 3 vectors produced by pass 9 Test12= 3.87D-14 1.00D-09 XBig12= 2.18D-13 3.82D-08. 3 vectors produced by pass 10 Test12= 3.87D-14 1.00D-09 XBig12= 2.37D-15 3.90D-09. 1 vectors produced by pass 11 Test12= 3.87D-14 1.00D-09 XBig12= 7.76D-17 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 803 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.115 13.917 178.320 18.648 -38.340 135.920 241.999 16.286 199.167 22.566 -45.587 155.713 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 C C C H H N H N H C C C B O H N C H H H C H H C H H H N N C C N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 13 13 14 14 -0.02284 -0.00010 -0.00007 -0.00021 -0.00021 0.01217 -0.00064 0.01210 -0.00064 0.03876 0.03811 -0.04257 0.03332 0.12308 0.00016 0.00172 0.00002 0.00007 0.00002 0.00003 -0.00016 0.00002 0.00002 0.00043 0.00002 0.00012 0.00018 -0.02978 -0.02985 -0.02511 -0.02546 0.01721 0.01695 -25.67184 -0.11758 -0.08002 -0.92670 -0.93454 3.93353 -2.86679 3.90982 -2.86025 43.57794 42.84733 -47.85559 47.78742 -74.61052 0.71559 0.55632 0.02096 0.32515 0.09230 0.12933 -0.17471 0.11021 0.06733 0.48264 0.10365 0.52142 0.78887 -9.62101 -9.64425 -28.23291 -28.62342 5.55927 5.47744 -9.16035 -0.04196 -0.02855 -0.33067 -0.33347 1.40358 -1.02294 1.39512 -1.02061 15.54969 15.28899 -17.07606 17.05174 -26.62289 0.25534 0.19851 0.00748 0.11602 0.03294 0.04615 -0.06234 0.03933 0.02403 0.17222 0.03699 0.18606 0.28149 -3.43301 -3.44131 -10.07420 -10.21355 1.98369 1.95449 -8.56320 -0.03922 -0.02669 -0.30911 -0.31173 1.31209 -0.95626 1.30418 -0.95408 14.53604 14.29233 -15.96291 15.94017 -24.88739 0.23869 0.18557 0.00699 0.10846 0.03079 0.04314 -0.05828 0.03676 0.02246 0.16099 0.03457 0.17393 0.26314 -3.20922 -3.21698 -9.41748 -9.54774 1.85437 1.82708 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 0.015957 -0.005213 -0.005140 0.000740 0.001328 -0.039085 -0.000948 -0.038088 -0.001260 -0.104275 -0.100769 0.041230 -0.064725 -0.518715 0.001456 -0.001253 -0.000197 0.000369 0.000285 -0.000071 0.000201 0.000537 0.000261 -0.001352 -0.000473 -0.000548 -0.000550 0.038601 0.040223 0.000916 0.006814 -0.052806 -0.046493 -0.000813 -0.000776 -0.001285 0.000039 -0.000783 -0.003173 0.001550 -0.005110 0.001859 -0.025900 -0.022676 -0.008162 -0.012866 -0.138066 -0.001182 0.000594 0.000813 0.001846 0.000412 0.001013 -0.000095 -0.000273 -0.000594 0.000643 -0.000788 -0.001877 0.000166 0.000916 0.002191 0.017288 0.006808 -0.014093 -0.023637 -0.015144 0.005989 0.006424 -0.000779 -0.000546 0.042258 -0.000602 0.043198 -0.000599 0.130175 0.123445 -0.033067 0.077591 0.656781 -0.000274 0.000658 -0.000616 -0.002215 -0.000697 -0.000941 -0.000106 -0.000264 0.000333 0.000709 0.001261 0.002425 0.000384 -0.039517 -0.042414 -0.018205 -0.013621 0.066899 0.070131 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 0.003532 -0.000919 -0.001493 0.001560 -0.001037 -0.007436 -0.000824 -0.009643 0.000540 -0.055840 -0.057317 0.019005 -0.025812 -0.295958 -0.000760 -0.001031 -0.001340 -0.002093 -0.000904 -0.001014 -0.000478 -0.000561 -0.000272 -0.001123 -0.000390 -0.000851 -0.000629 0.016290 0.009693 0.015073 -0.006711 -0.019829 -0.036224 0.004337 -0.002128 -0.002016 -0.000744 0.001120 -0.013430 0.001062 -0.012931 0.000126 -0.086996 -0.088790 0.021667 -0.040556 -0.464954 -0.001662 -0.001006 -0.000577 -0.000083 -0.000200 -0.000437 -0.000902 -0.000564 -0.000890 -0.001652 -0.001032 -0.001881 -0.001070 0.015727 0.019970 0.004101 0.019182 -0.051820 -0.042217 -0.018438 0.009300 0.009288 -0.000385 -0.000263 0.059556 -0.002830 0.058528 -0.002894 0.158818 0.157149 -0.022653 0.106811 0.845020 0.000895 0.003228 0.001275 0.000454 0.000311 0.000600 0.001247 0.000441 0.000377 0.003401 0.000852 0.003940 0.001933 -0.051269 -0.049293 -0.030164 -0.030988 0.091858 0.088876 -0.1245 0.5615 0.8181 -0.0931 0.8142 -0.573 0.9878 0.1475 0.0491 -0.0285 0.0118 0.0167 -3.819 1.578 2.241 -1.363 0.563 0.8 -1.274 0.526 0.748 1 C 13 -0.2357 0.7803 -0.5793 0.9637 0.2644 -0.0359 -0.1252 0.5668 0.8143 -0.0074 -0.0054 0.0128 -0.993 -0.723 1.716 -0.354 -0.258 0.612 -0.331 -0.241 0.572 2 C 13 0.06 0.8343 -0.5481 0.9887 0.0257 0.1474 -0.137 0.5507 0.8234 -0.0075 -0.0055 0.013 -1.006 -0.735 1.741 -0.359 -0.262 0.621 -0.335 -0.245 0.581 3 C 13 0.6396 -0.6138 0.4628 -0.1115 0.5216 0.8459 0.7606 0.5926 -0.2652 -0.0013 -9.0E-4 0.0022 -0.692 -0.49 1.182 -0.247 -0.175 0.422 -0.231 -0.163 0.394 4 H 1 0.4888 0.7374 -0.4661 -0.1265 0.5885 0.7985 0.8632 -0.3314 0.381 -0.0013 -9.0E-4 0.0022 -0.696 -0.489 1.185 -0.248 -0.175 0.423 -0.232 -0.163 0.395 5 H 1 -0.3603 0.743 -0.564 0.9248 0.3636 -0.1117 -0.1221 0.5619 0.8182 -0.0448 -0.0404 0.0852 -1.727 -1.558 3.285 -0.616 -0.556 1.172 -0.576 -0.52 1.096 6 N 14 -0.2688 0.5 0.8233 0.9276 0.3645 0.0815 -0.2594 0.7856 -0.5618 -0.0027 -0.0012 0.0038 -1.423 -0.629 2.052 -0.508 -0.224 0.732 -0.475 -0.21 0.684 7 H 1 0.1882 0.8293 -0.5261 0.9734 -0.0864 0.212 -0.1303 0.5521 0.8236 -0.0444 -0.04 0.0845 -1.714 -1.545 3.258 -0.611 -0.551 1.163 -0.572 -0.515 1.087 8 N 14 -0.2859 0.5428 0.7897 0.9553 0.0966 0.2794 0.0754 0.8343 -0.5462 -0.0026 -0.0012 0.0038 -1.406 -0.623 2.029 -0.502 -0.222 0.724 -0.469 -0.208 0.677 9 H 1 0.9513 0.2678 0.1523 -0.1409 0.8178 -0.5579 -0.274 0.5093 0.8158 -0.1339 -0.1246 0.2585 -17.971 -16.722 34.694 -6.413 -5.967 12.38 -5.995 -5.578 11.573 10 C 13 0.9569 0.2027 0.2077 -0.0566 0.8323 -0.5514 -0.2847 0.5159 0.808 -0.1322 -0.1229 0.2551 -17.738 -16.49 34.228 -6.329 -5.884 12.214 -5.917 -5.5 11.417 11 C 13 -0.284 0.5096 0.8122 -0.1014 0.8264 -0.5539 0.9535 0.2396 0.183 -0.0549 0.0047 0.0502 -7.361 0.63 6.732 -2.627 0.225 2.402 -2.455 0.21 2.245 12 C 13 -0.097 0.8184 -0.5663 0.9728 0.1982 0.1198 -0.2103 0.5393 0.8154 -0.0837 -0.075 0.1587 -14.333 -12.838 27.171 -5.114 -4.581 9.695 -4.781 -4.282 9.063 13 B 11 0.9543 0.2374 0.1817 -0.0988 0.8241 -0.5577 -0.2822 0.5142 0.8099 -0.6809 -0.6744 1.3553 49.268 48.798 -98.066 17.58 17.412 -34.992 16.434 16.277 -32.711 14 O 17 -0.1358 0.7747 -0.6176 0.5715 0.5705 0.5899 0.8093 -0.2728 -0.5202 -0.0018 -0.001 0.0028 -0.941 -0.543 1.484 -0.336 -0.194 0.529 -0.314 -0.181 0.495 15 H 1 0.0243 0.7142 -0.6995 0.9669 0.161 0.1979 -0.254 0.6812 0.6866 -0.0026 -0.0016 0.0042 -0.1 -0.063 0.163 -0.036 -0.022 0.058 -0.033 -0.021 0.054 16 N 14 -0.3201 -0.6064 0.7278 0.81 0.2232 0.5423 -0.4913 0.7632 0.4198 -0.0014 -0.001 0.0024 -0.191 -0.128 0.319 -0.068 -0.046 0.114 -0.064 -0.043 0.106 17 C 13 -0.0913 -0.1546 0.9837 0.8142 0.5572 0.1631 -0.5734 0.8159 0.075 -0.0023 -0.0011 0.0034 -1.216 -0.576 1.792 -0.434 -0.206 0.639 -0.406 -0.192 0.598 18 H 1 -0.0885 -0.3135 0.9455 0.7404 0.6143 0.273 -0.6663 0.7241 0.1778 -8.0E-4 -5.0E-4 0.0013 -0.417 -0.287 0.704 -0.149 -0.103 0.251 -0.139 -0.096 0.235 19 H 1 0.2468 -0.1502 0.9573 0.8287 0.5449 -0.1282 -0.5024 0.825 0.259 -0.0011 -7.0E-4 0.0018 -0.613 -0.358 0.97 -0.219 -0.128 0.346 -0.204 -0.119 0.324 20 H 1 0.2337 -0.6202 0.7488 0.8116 0.5486 0.2011 -0.5355 0.5607 0.6315 -0.0014 -3.0E-4 0.0018 -0.191 -0.046 0.237 -0.068 -0.017 0.085 -0.064 -0.015 0.079 21 C 13 0.0029 0.7123 -0.7019 0.6233 0.5476 0.5583 0.782 -0.439 -0.4424 -7.0E-4 -5.0E-4 0.0012 -0.378 -0.246 0.625 -0.135 -0.088 0.223 -0.126 -0.082 0.208 22 H 1 -0.1485 0.887 -0.4371 0.7301 0.3965 0.5566 -0.667 0.2365 0.7065 -7.0E-4 -6.0E-4 0.0013 -0.392 -0.302 0.694 -0.14 -0.108 0.248 -0.131 -0.101 0.231 23 H 1 0.3542 -0.5901 0.7255 0.8827 0.4671 -0.051 -0.3088 0.6585 0.6864 -0.0029 -0.0019 0.0047 -0.384 -0.248 0.633 -0.137 -0.089 0.226 -0.128 -0.083 0.211 24 C 13 0.0959 0.9488 -0.3009 0.9113 0.0379 0.41 -0.4004 0.3135 0.8611 -0.0011 -0.001 0.0021 -0.586 -0.509 1.094 -0.209 -0.182 0.391 -0.195 -0.17 0.365 25 H 1 -0.0708 0.8495 -0.5228 0.9437 0.2269 0.2409 -0.3233 0.4763 0.8177 -0.0042 -0.0012 0.0055 -2.258 -0.658 2.915 -0.806 -0.235 1.04 -0.753 -0.219 0.972 26 H 1 0.3147 -0.6203 0.7185 0.8809 0.4727 0.0222 -0.3534 0.6259 0.6952 -0.0018 -9.0E-4 0.0027 -0.936 -0.488 1.424 -0.334 -0.174 0.508 -0.312 -0.163 0.475 27 H 1 -0.1861 0.559 0.808 -0.4329 0.6916 -0.5782 0.882 0.4574 -0.1133 -0.0786 0.0336 0.045 -3.032 1.295 1.737 -1.082 0.462 0.62 -1.011 0.432 0.579 28 N 14 -0.1829 0.5293 0.8285 0.2291 0.8424 -0.4876 0.9561 -0.1006 0.2753 -0.0783 0.0334 0.045 -3.02 1.287 1.734 -1.078 0.459 0.619 -1.007 0.429 0.578 29 N 14 -0.2794 0.5128 0.8118 0.9129 -0.1201 0.3901 0.2976 0.85 -0.4346 -0.0387 7.0E-4 0.038 -5.189 0.092 5.097 -1.852 0.033 1.819 -1.731 0.031 1.7 30 C 13 -0.2659 0.5112 0.8173 0.8327 0.549 -0.0725 -0.4857 0.6613 -0.5716 -0.0392 7.0E-4 0.0385 -5.266 0.097 5.17 -1.879 0.034 1.845 -1.757 0.032 1.724 31 C 13 0.5881 -0.5822 0.5614 0.7627 0.6302 -0.1455 -0.2691 0.5138 0.8146 -0.0826 -0.0593 0.1419 -3.187 -2.287 5.475 -1.137 -0.816 1.953 -1.063 -0.763 1.826 32 N 14 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT7311.100S 2024-09-24T21:25:37.000 -19.25783 -14.58279 -14.58246 -14.44696 -14.44630 -14.44618 -14.44560 -14.43890 -10.42517 -10.41277 -10.41214 -10.38981 -10.38972 -10.38672 -10.33486 -10.33414 -10.33082 -10.32091 -10.31898 -6.88250 -1.21826 -1.14381 -1.07818 -1.04746 -1.02430 -1.01090 -0.99116 -0.98068 -0.93693 -0.82908 -0.82122 -0.80666 -0.80132 -0.79754 -0.78364 -0.73962 -0.72567 -0.68480 -0.65876 -0.63451 -0.62716 -0.62021 -0.60406 -0.59790 -0.57019 -0.56487 -0.56373 -0.56327 -0.54962 -0.53826 -0.50970 -0.48931 -0.48477 -0.48027 -0.47569 -0.46627 -0.45749 -0.45332 -0.45228 -0.44961 -0.44899 -0.43138 -0.42303 -0.41764 -0.40925 -0.40083 -0.39673 -0.39161 -0.32146 -0.29646 -0.27856 -0.01902 -0.01043 0.03407 0.07469 0.08106 0.10413 0.11693 0.12024 0.12879 0.13937 0.14577 0.15802 0.16185 0.17259 0.18128 0.18685 0.19391 0.20152 0.20733 0.21228 0.21930 0.22214 0.23246 0.24045 0.25268 0.26149 0.26715 0.27328 0.28197 0.29799 0.30748 0.32281 0.32855 0.35085 0.36335 0.36788 0.37477 0.38864 0.40867 0.41940 0.42281 0.43145 0.45999 0.46764 0.48366 0.48956 0.50212 0.50470 0.51971 0.52962 0.53130 0.54677 0.55028 0.57780 0.58325 0.58655 0.59116 0.59689 0.60926 0.61743 0.63148 0.64085 0.64849 0.66071 0.67064 0.67453 0.69528 0.70163 0.70300 0.70565 0.71224 0.71954 0.72214 0.72839 0.73125 0.73623 0.73720 0.74446 0.74845 0.75870 0.76094 0.76594 0.76851 0.77376 0.77675 0.79293 0.80216 0.80575 0.81612 0.82317 0.82515 0.83445 0.85596 0.85928 0.87901 0.89519 0.90835 0.93179 0.94207 0.94638 0.95498 0.96051 0.98396 0.98743 0.99954 1.01100 1.01431 1.01886 1.02501 1.05202 1.05871 1.06971 1.07895 1.09162 1.11877 1.11955 1.13207 1.13670 1.15940 1.16860 1.17221 1.17742 1.19076 1.19457 1.20019 1.21621 1.22718 1.23351 1.23866 1.25396 1.27964 1.28954 1.31753 1.32775 1.34104 1.37120 1.37763 1.37928 1.38785 1.40508 1.41647 1.44475 1.45628 1.49276 1.52803 1.53977 1.56549 1.56649 1.57240 1.58289 1.61088 1.61340 1.62711 1.62966 1.64000 1.68163 1.68386 1.69334 1.70484 1.71804 1.73571 1.74064 1.74942 1.75180 1.76013 1.77315 1.79269 1.81876 1.83911 1.85663 1.86232 1.87333 1.88137 1.89097 1.90250 1.90353 1.91282 1.92005 1.92479 1.93248 1.93392 1.94013 1.95562 1.96647 1.97099 1.97750 2.01986 2.02807 2.04321 2.05432 2.06186 2.06604 2.06953 2.08206 2.08764 2.09941 2.13195 2.16029 2.17630 2.17763 2.21168 2.24262 2.27260 2.27709 2.30323 2.30650 2.32981 2.35313 2.35631 2.35994 2.36141 2.37092 2.37414 2.37928 2.38343 2.40643 2.45302 2.47231 2.48564 2.49709 2.51102 2.51569 2.51791 2.52094 2.53512 2.54413 2.66441 2.68842 2.70920 2.71580 2.72305 2.73053 2.73389 2.74264 2.76287 2.77449 2.77766 2.78799 2.78846 2.80653 2.85093 2.86199 2.86737 2.90325 2.92332 2.92795 2.95318 2.96182 2.97891 2.98135 3.00164 3.00435 3.04282 3.05138 3.07199 3.07770 3.08360 3.14102 3.18449 3.21809 3.22290 3.22485 3.25175 3.25660 3.28223 3.35827 3.40979 3.44216 3.56923 3.57146 3.61799 3.63991 3.65227 3.75630 -19.24961 -14.58207 -14.58174 -14.44720 -14.44662 -14.44566 -14.44498 -14.43887 -10.42575 -10.41265 -10.41202 -10.38782 -10.38700 -10.38696 -10.33556 -10.33485 -10.33082 -10.32090 -10.31896 -6.88055 -1.21737 -1.12836 -1.07658 -1.04340 -1.02425 -1.00886 -0.98879 -0.97887 -0.93613 -0.82335 -0.81602 -0.80661 -0.80122 -0.79518 -0.78094 -0.73653 -0.72347 -0.68468 -0.65820 -0.62997 -0.62444 -0.61859 -0.60271 -0.59758 -0.56813 -0.56397 -0.56360 -0.56233 -0.53305 -0.52757 -0.50824 -0.48772 -0.48218 -0.47612 -0.46916 -0.45749 -0.45326 -0.45225 -0.44718 -0.44653 -0.43188 -0.42240 -0.42194 -0.41656 -0.40875 -0.39261 -0.39079 -0.38639 -0.31797 -0.29512 -0.07878 0.00265 0.00760 0.03650 0.08137 0.09182 0.10513 0.11685 0.12032 0.12927 0.13956 0.14593 0.16141 0.16699 0.17433 0.18192 0.18792 0.19873 0.20499 0.20818 0.21305 0.22013 0.22230 0.23448 0.24281 0.25671 0.26455 0.26828 0.27398 0.28660 0.29824 0.31249 0.32348 0.33142 0.35393 0.36477 0.37328 0.37757 0.39100 0.41018 0.42303 0.42852 0.43422 0.46159 0.46883 0.48614 0.49064 0.50251 0.50581 0.52134 0.53022 0.53259 0.54746 0.55220 0.57867 0.58393 0.58671 0.59233 0.59748 0.61009 0.61803 0.63228 0.64144 0.64839 0.66096 0.67099 0.67535 0.69588 0.70252 0.70462 0.70682 0.71271 0.72106 0.72269 0.72861 0.73195 0.73783 0.73904 0.74477 0.75030 0.76028 0.76226 0.76703 0.76992 0.77496 0.77820 0.79489 0.80258 0.80674 0.81669 0.82472 0.82698 0.83556 0.85715 0.86011 0.88011 0.89781 0.91088 0.93359 0.94351 0.94777 0.95695 0.96179 0.98587 0.98940 1.00012 1.01154 1.01531 1.01985 1.02594 1.05309 1.06018 1.07237 1.08146 1.09389 1.11973 1.12684 1.13624 1.14963 1.16095 1.16990 1.17317 1.17953 1.19465 1.19908 1.21115 1.21685 1.22928 1.23527 1.24072 1.25440 1.28108 1.29014 1.31927 1.32870 1.34165 1.37461 1.37886 1.38071 1.38942 1.40832 1.42154 1.45147 1.45729 1.49310 1.53194 1.54262 1.56655 1.56874 1.57719 1.58772 1.61296 1.61711 1.62852 1.63011 1.64114 1.68536 1.68615 1.69564 1.70297 1.71776 1.73574 1.74096 1.75008 1.75277 1.76088 1.77501 1.79310 1.81934 1.83956 1.85723 1.86322 1.87491 1.88169 1.89126 1.90306 1.90408 1.91344 1.92108 1.92651 1.93381 1.93426 1.94254 1.95638 1.96694 1.97204 1.97816 2.02104 2.03162 2.04455 2.05573 2.06476 2.06694 2.07209 2.08670 2.08849 2.09987 2.13892 2.16088 2.17694 2.18590 2.21800 2.24439 2.27274 2.27766 2.30437 2.31146 2.33016 2.35766 2.36026 2.36237 2.36539 2.37148 2.37475 2.37945 2.38663 2.40748 2.45308 2.47287 2.48671 2.49788 2.51281 2.51845 2.52087 2.52294 2.53728 2.54580 2.66889 2.69071 2.71140 2.71641 2.72427 2.73094 2.74292 2.74669 2.76616 2.77942 2.78135 2.78812 2.78874 2.82156 2.85147 2.86797 2.86857 2.91039 2.92491 2.92833 2.95334 2.96189 2.97896 2.98164 3.00195 3.00511 3.04406 3.05246 3.07765 3.07902 3.08716 3.14165 3.18580 3.22287 3.22432 3.23868 3.25182 3.25670 3.28356 3.35933 3.41241 3.44341 3.57099 3.57255 3.62026 3.64547 3.65273 3.76185 2-A. -5.92277358e+00 -1.27297294e+00 -8.19293307e-01 2.40114775e+02 1.39168401e+01 1.78320346e+02 1.86478962e+01 -3.83401442e+01 1.35919752e+02 -3.5960 -0.0002 0.0004 0.0005 3.3988 5.5483 8.8973 22.1811 27.6988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3100 22.1719 27.6866 46.9510 50.9582 61.1230 66.4779 82.1118 85.0013 90.0929 118.1007 162.1910 169.7448 201.8548 244.4290 259.5788 264.9160 283.3878 323.8223 324.9353 329.1705 369.1132 402.4788 432.6469 434.7754 436.1225 463.5873 481.5850 490.0538 622.0851 636.5422 657.4849 706.4772 746.3310 748.8459 766.4834 771.7199 787.2458 809.4952 858.1312 872.3975 889.9175 900.8197 940.1449 983.2820 1073.7148 1090.5808 1091.1582 1093.1454 1110.8609 1121.6643 1125.0801 1140.9665 1192.2166 1205.1477 1215.7679 1216.9429 1311.8121 1317.8486 1344.9631 1349.1862 1414.1038 1435.1555 1438.3270 1459.2893 1463.7723 1464.8797 1470.2932 1472.5303 1483.2821 1490.4833 1496.5704 1499.3416 1539.5690 1559.7156 1625.5972 1648.0327 1669.2382 2394.0965 2394.4037 2906.9747 2948.3684 2960.7296 3079.8925 3087.2148 3093.5612 3139.7526 3144.9029 3151.4836 3310.0847 3328.6998 3638.3718 3642.5344 3.7850 5.7868 4.2813 5.1058 5.5041 2.7067 9.8605 3.5429 3.1154 4.8008 13.0374 11.1606 10.4441 6.9122 1.0268 1.1066 1.1261 8.1739 8.5112 2.3220 8.7964 12.7607 8.9201 2.0000 12.5832 2.0233 12.2124 13.1550 12.5332 10.2029 3.3910 12.1149 12.1334 2.1107 1.2745 1.2834 10.3638 1.5069 12.0142 12.1603 3.5704 12.3531 1.3681 6.2711 3.2576 1.2178 1.3942 1.6294 1.6076 1.6472 1.3317 1.3313 1.6442 3.7775 1.6274 10.0549 10.1892 1.3917 4.2324 2.8344 2.8981 10.4631 1.2210 1.2055 1.0419 1.1017 2.7875 1.0845 1.0708 4.4301 1.1554 1.1648 1.1591 6.5219 6.0151 9.2711 10.5733 4.5058 12.7004 12.7005 1.0588 1.0544 1.0562 1.0727 1.0804 1.0792 1.1058 1.1048 1.1057 1.0943 1.1126 1.0822 1.0859 0.0002 0.0017 0.0019 0.0066 0.0084 0.0060 0.0257 0.0141 0.0133 0.0230 0.1071 0.1730 0.1773 0.1659 0.0361 0.0439 0.0466 0.3868 0.5258 0.1444 0.5616 1.0243 0.8513 0.2206 1.4014 0.2267 1.5464 1.7976 1.7734 2.3263 0.8095 3.0856 3.5680 0.6927 0.4211 0.4442 3.6365 0.5503 4.6384 5.2760 1.6010 5.7640 0.6541 3.2657 1.8557 0.8272 0.9770 1.1430 1.1319 1.1976 0.9871 0.9929 1.2611 3.1635 1.3926 8.7565 8.8906 1.4110 4.3308 3.0208 3.1082 12.3275 1.4818 1.4693 1.3072 1.3908 3.5243 1.3814 1.3680 5.7427 1.5123 1.5370 1.5353 9.1079 8.6216 14.4347 16.9198 7.3970 42.8895 42.9008 5.2715 5.4004 5.4548 5.9951 6.0669 6.0854 6.4226 6.4381 6.4705 7.0643 7.2636 8.4403 8.4885 1.5381 0.4396 0.9654 0.1455 0.3534 0.4390 1.6903 0.0196 0.1831 0.2569 5.4045 0.0691 0.0181 4.6048 0.3418 0.6587 0.5610 14.3549 1.0675 6.4648 21.2473 0.0972 14.4777 0.0159 2.2749 0.1301 4.2374 1.3391 2.2501 35.1261 0.0351 0.0669 0.2372 5.7153 4.9842 152.8379 4.5923 102.8262 10.8701 0.9418 23.7311 12.2588 0.0787 0.1205 0.6729 0.1509 42.3296 0.5631 7.6666 0.9700 9.4525 13.1111 85.6909 57.0986 28.0105 37.0427 103.3412 0.0909 29.9551 15.6028 16.1433 97.3141 3.2985 0.4726 14.8875 12.7587 13.7171 7.6681 9.3845 38.3312 13.7204 16.6560 15.6964 0.1027 1.0090 8.9116 371.9441 42.8126 3.6158 1.1127 89.6867 36.3737 133.9531 45.1565 42.9477 33.3417 13.5345 15.3508 13.0152 9.8727 10.8126 242.9888 2.1486 -0.03 -0.03 -0.04 -0.02 -0.05 -0.09 -0.02 -0.04 -0.07 -0.02 -0.07 -0.11 -0.02 -0.04 -0.07 -0.03 -0.05 -0.07 -0.03 -0.05 -0.08 -0.03 -0.02 -0.04 -0.03 -0.01 -0.02 -0.05 0.00 0.02 -0.04 0.01 0.02 -0.05 0.01 0.04 -0.03 -0.01 -0.01 -0.06 0.02 0.06 0.30 -0.11 0.09 0.13 0.02 -0.00 -0.02 -0.00 -0.02 0.01 -0.00 -0.01 -0.08 -0.11 0.02 -0.10 0.08 -0.08 0.24 -0.10 0.07 0.17 -0.22 0.11 0.34 -0.09 0.09 0.22 0.18 -0.05 0.31 0.20 -0.04 0.28 0.19 -0.04 0.13 0.27 -0.11 -0.04 -0.01 -0.00 -0.03 -0.01 -0.00 -0.05 0.02 0.04 -0.05 0.01 0.04 -0.06 0.02 0.05 -0.05 0.02 0.06 -0.01 -0.07 0.02 -0.00 -0.08 0.02 -0.01 -0.07 0.04 0.01 -0.09 0.02 -0.02 -0.07 0.06 0.00 -0.08 0.01 0.01 -0.09 -0.01 -0.02 -0.06 0.04 -0.02 -0.05 0.06 0.01 -0.05 -0.02 -0.05 0.01 0.08 -0.02 -0.00 0.04 -0.01 -0.06 0.01 -0.03 0.02 0.06 -0.08 0.21 -0.12 0.08 0.12 -0.12 0.18 0.10 -0.12 0.11 0.07 -0.12 0.24 0.21 -0.14 0.26 0.01 -0.12 -0.01 0.23 -0.13 0.04 0.32 -0.17 -0.08 0.26 -0.13 0.01 -0.00 -0.08 -0.05 0.04 -0.06 -0.07 -0.06 -0.04 0.09 -0.09 -0.09 0.02 -0.07 -0.03 -0.04 -0.02 0.06 -0.09 0.07 0.15 0.04 -0.08 -0.08 0.07 -0.10 -0.13 -0.13 0.12 0.23 -0.02 -0.03 -0.03 -0.03 -0.00 -0.05 -0.01 -0.01 -0.08 -0.05 0.01 -0.05 0.01 -0.01 -0.10 -0.04 -0.01 -0.03 -0.06 -0.01 -0.00 0.00 -0.03 -0.06 0.02 -0.05 -0.08 -0.03 0.04 0.02 -0.04 0.00 -0.03 -0.04 0.05 0.01 -0.02 -0.03 -0.02 -0.06 0.08 0.03 -0.06 0.10 -0.07 0.13 -0.06 0.07 0.25 0.00 0.11 0.16 0.02 0.07 0.33 0.15 0.12 0.36 -0.12 0.16 0.02 0.07 -0.02 0.09 0.19 -0.01 -0.06 0.01 -0.05 0.05 -0.23 0.07 -0.03 -0.28 0.05 -0.03 -0.22 0.03 0.14 -0.32 0.15 -0.01 0.01 0.01 -0.03 -0.03 -0.05 -0.06 -0.01 -0.06 -0.02 0.09 0.07 -0.02 0.13 0.12 -0.07 -0.01 -0.09 0.01 0.03 -0.05 0.03 0.05 0.20 -0.05 0.03 0.18 0.07 0.07 0.31 -0.10 0.02 0.27 0.06 0.05 0.05 0.13 0.08 0.03 -0.06 0.02 0.02 -0.13 0.01 -0.02 -0.03 0.02 -0.03 0.03 0.03 -0.02 -0.02 0.04 0.04 0.02 0.01 -0.13 -0.05 0.08 0.15 -0.09 -0.07 0.02 0.05 -0.11 -0.10 -0.03 -0.13 -0.11 -0.13 -0.14 -0.12 -0.02 -0.09 -0.04 0.01 -0.16 -0.19 0.01 -0.05 0.01 0.02 -0.01 0.09 0.08 -0.04 0.02 0.05 -0.16 -0.19 0.12 -0.11 -0.17 -0.06 -0.20 -0.18 0.09 -0.20 -0.30 -0.01 0.00 -0.11 0.05 0.01 -0.11 0.05 0.04 0.03 -0.07 0.02 0.02 -0.12 0.02 0.06 0.08 0.05 0.07 0.02 -0.05 0.03 -0.12 0.24 -0.01 0.06 0.25 -0.03 -0.23 0.35 -0.02 0.14 0.37 -0.05 -0.14 0.05 0.03 -0.27 -0.01 0.05 0.14 0.06 0.00 0.29 0.02 0.01 0.06 -0.03 0.02 -0.03 -0.05 0.01 0.00 -0.00 0.03 0.03 -0.13 0.04 -0.02 0.06 0.04 0.02 -0.11 0.00 -0.01 -0.07 -0.07 -0.05 -0.09 -0.08 -0.02 -0.10 -0.07 -0.07 -0.14 -0.09 -0.08 -0.05 -0.10 0.01 -0.09 -0.02 -0.00 -0.12 -0.02 0.04 -0.06 -0.01 0.01 -0.02 -0.07 0.04 0.01 -0.05 0.02 -0.04 -0.05 -0.01 -0.00 -0.11 0.07 -0.09 0.04 -0.02 -0.12 0.01 -0.10 -0.02 0.02 0.11 0.01 0.02 0.17 0.05 0.00 -0.18 0.02 0.02 0.00 0.00 0.01 -0.00 -0.01 -0.06 0.03 -0.04 -0.10 -0.01 -0.01 -0.07 0.04 -0.06 -0.16 -0.01 0.01 0.01 -0.04 0.03 0.05 0.03 -0.03 -0.05 0.05 -0.05 -0.08 0.01 0.00 0.02 0.00 -0.00 0.01 -0.00 0.01 0.03 0.00 0.00 0.03 -0.01 0.03 0.05 -0.24 0.15 0.18 0.02 0.04 0.04 -0.11 0.01 0.02 -0.32 -0.03 0.01 -0.09 0.10 0.16 -0.03 -0.08 -0.13 -0.04 0.14 0.22 -0.03 0.23 0.39 0.10 0.12 0.22 0.02 -0.07 -0.14 0.15 -0.02 -0.11 -0.18 -0.13 -0.15 0.09 -0.15 -0.31 0.01 0.00 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.02 0.04 -0.04 -0.06 0.02 -0.03 -0.04 -0.01 -0.00 0.01 -0.00 -0.02 0.00 -0.01 0.01 0.05 0.01 -0.03 -0.02 -0.02 0.03 0.08 0.00 -0.02 -0.02 0.01 -0.05 -0.06 -0.02 0.02 0.05 -0.02 0.04 0.07 -0.02 0.02 0.03 -0.02 0.02 0.04 -0.07 0.12 0.19 -0.01 0.00 0.01 -0.14 0.26 0.41 0.15 -0.06 -0.08 -0.03 0.02 0.01 0.05 0.03 0.02 0.19 0.05 0.03 0.04 -0.03 -0.08 0.00 0.08 0.10 0.02 -0.05 -0.10 0.01 -0.11 -0.21 -0.07 -0.04 -0.10 -0.02 0.09 0.12 -0.11 0.06 0.10 0.10 0.13 0.12 -0.07 0.14 0.23 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.03 -0.07 -0.11 0.03 -0.07 -0.11 0.09 -0.18 -0.29 0.10 -0.19 -0.30 0.02 -0.05 -0.03 0.01 -0.04 -0.05 -0.00 0.08 0.13 0.02 -0.07 -0.11 -0.02 0.18 0.25 0.03 -0.12 -0.14 0.04 -0.21 -0.26 0.00 0.07 0.13 -0.00 0.14 0.24 0.02 -0.04 -0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.00 0.03 -0.07 -0.05 -0.01 0.01 0.03 -0.05 0.12 -0.14 -0.02 0.04 0.04 -0.08 0.20 0.12 -0.10 0.31 0.03 -0.10 0.20 0.22 -0.10 0.22 0.19 -0.02 0.02 -0.03 -0.03 0.05 0.09 0.04 -0.11 -0.08 -0.00 -0.01 -0.11 0.05 -0.15 -0.16 -0.04 0.08 -0.25 -0.00 -0.01 -0.05 0.04 -0.08 -0.08 0.00 -0.04 -0.01 -0.00 -0.03 -0.01 0.01 0.00 0.03 -0.00 0.06 0.10 -0.01 -0.03 -0.03 0.01 -0.03 -0.03 -0.01 0.07 0.13 0.02 -0.06 -0.06 -0.02 0.15 0.25 0.02 -0.11 -0.13 -0.01 0.08 0.13 -0.02 0.16 0.24 0.03 -0.11 -0.15 0.04 -0.19 -0.28 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.00 -0.01 -0.00 0.01 -0.03 -0.05 -0.01 0.01 0.03 0.06 0.07 -0.22 -0.02 0.01 0.05 -0.05 0.18 0.14 -0.04 0.28 0.06 -0.07 0.17 0.21 -0.07 0.20 0.23 0.02 -0.06 -0.08 -0.00 -0.07 0.01 0.05 -0.22 -0.15 0.01 0.02 -0.04 0.02 -0.15 -0.10 0.06 0.15 -0.18 -0.03 0.07 0.09 0.00 -0.01 -0.02 0.02 -0.04 -0.06 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 0.02 0.05 0.03 -0.07 -0.11 0.01 0.04 0.06 0.01 0.03 0.03 0.00 0.09 0.13 0.00 0.06 0.08 0.02 -0.02 -0.04 0.03 -0.02 -0.04 0.03 -0.04 -0.07 0.03 -0.06 -0.10 0.02 -0.05 -0.08 0.02 -0.05 -0.08 0.00 -0.02 -0.03 0.05 -0.10 -0.16 -0.03 0.03 0.06 -0.00 0.04 0.28 -0.04 0.12 0.11 0.01 -0.09 -0.00 0.03 -0.24 0.12 0.02 -0.10 -0.13 0.02 -0.10 -0.10 -0.05 0.13 0.18 -0.04 0.10 0.07 -0.09 0.25 0.23 -0.06 0.15 0.22 -0.10 0.25 0.25 -0.04 0.09 0.29 -0.06 0.15 0.18 0.04 -0.09 -0.14 0.04 -0.09 -0.15 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 0.03 0.06 -0.04 0.04 0.06 -0.10 -0.03 -0.03 -0.11 -0.01 0.00 -0.11 -0.02 -0.00 -0.11 -0.00 0.02 -0.11 -0.01 0.00 -0.11 -0.02 -0.01 -0.11 -0.02 -0.01 -0.11 -0.03 -0.02 -0.11 -0.04 -0.03 -0.09 -0.03 -0.03 -0.09 -0.03 -0.03 -0.11 -0.03 -0.03 -0.09 -0.03 -0.03 -0.11 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.02 -0.01 0.01 0.02 0.00 0.01 0.02 -0.00 0.01 0.02 -0.08 -0.04 -0.03 -0.09 -0.02 -0.04 0.10 -0.07 0.08 0.07 0.11 -0.05 0.46 0.41 -0.10 0.52 -0.16 0.29 -0.00 -0.02 0.03 -0.03 0.05 0.05 0.02 -0.03 -0.07 -0.06 0.10 0.10 0.04 -0.06 -0.15 -0.04 0.04 0.10 -0.08 0.07 0.16 0.03 -0.07 -0.07 0.07 -0.11 -0.13 0.08 -0.14 -0.25 -0.09 0.17 0.24 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.02 0.02 0.01 -0.00 -0.02 0.00 -0.02 -0.03 -0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 0.02 0.00 0.00 0.02 0.03 0.01 0.14 0.08 -0.02 -0.07 0.13 0.02 -0.00 -0.08 0.13 -0.23 -0.36 -0.13 0.24 0.37 -0.04 0.08 0.11 0.04 -0.07 -0.12 -0.10 0.12 0.21 0.10 -0.13 -0.21 0.02 -0.16 0.11 -0.08 0.01 -0.03 0.07 0.05 -0.00 -0.16 0.07 -0.10 0.14 0.15 -0.04 -0.10 -0.12 0.04 -0.23 -0.19 0.05 0.12 -0.07 0.09 0.26 -0.08 0.14 0.12 0.12 -0.01 -0.14 0.03 -0.10 -0.02 0.14 -0.10 0.01 -0.09 0.06 -0.04 0.31 -0.21 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.13 0.03 0.06 -0.13 -0.07 -0.04 -0.06 0.02 -0.05 0.05 0.06 -0.01 -0.32 -0.24 0.03 0.35 -0.05 0.18 -0.06 0.19 0.28 0.00 -0.10 -0.14 0.00 -0.10 -0.15 0.03 -0.23 -0.33 0.03 -0.23 -0.34 -0.05 0.11 0.17 -0.05 0.10 0.15 -0.04 0.11 0.17 -0.04 0.10 0.15 0.06 -0.11 -0.17 0.06 -0.11 -0.17 0.04 -0.06 -0.09 -0.01 0.04 0.06 -0.04 0.09 0.14 0.01 -0.06 0.04 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.17 0.06 0.00 -0.04 -0.09 -0.06 -0.08 0.11 0.09 -0.01 -0.02 -0.01 -0.00 -0.03 -0.05 -0.03 0.03 0.01 0.00 0.00 -0.01 -0.02 -0.06 -0.03 0.05 0.05 -0.05 -0.02 0.03 0.05 0.04 -0.05 -0.09 0.04 -0.06 -0.09 0.04 -0.06 -0.10 0.04 -0.06 -0.10 -0.04 0.07 0.11 -0.04 0.07 0.11 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.09 -0.12 -0.00 0.00 -0.00 0.02 0.02 0.01 0.39 0.09 0.04 -0.12 -0.29 -0.16 -0.23 0.29 0.17 -0.00 0.00 -0.00 -0.02 0.03 0.18 0.12 -0.13 -0.05 -0.01 -0.02 0.01 0.12 0.32 0.14 -0.20 -0.26 0.23 0.06 -0.11 -0.37 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.25 0.18 -0.17 -0.00 -0.01 0.00 0.03 -0.05 -0.02 0.30 -0.07 0.05 -0.06 -0.27 -0.19 -0.13 0.12 0.05 -0.04 0.03 0.02 -0.04 0.14 0.33 0.14 -0.17 -0.05 0.02 0.02 -0.02 -0.08 -0.32 -0.16 0.21 0.27 -0.26 -0.07 0.13 0.33 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.20 -0.26 0.38 -0.01 0.01 0.00 0.02 0.03 0.01 0.33 0.09 0.03 -0.08 -0.20 -0.13 -0.16 0.23 0.16 -0.00 0.00 0.05 0.03 -0.09 -0.36 -0.24 0.37 0.20 -0.01 -0.03 -0.06 -0.02 -0.18 -0.11 -0.02 0.05 -0.17 -0.00 -0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.17 0.06 0.07 0.28 0.02 -0.01 0.28 0.03 -0.01 0.27 0.01 -0.06 0.28 -0.00 -0.04 0.25 0.05 0.07 0.31 0.08 0.05 0.25 0.08 0.05 0.32 0.08 0.07 -0.16 -0.05 0.00 -0.17 -0.00 -0.02 -0.22 -0.04 -0.03 -0.00 0.00 0.01 -0.22 -0.06 -0.05 -0.05 0.03 -0.05 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.08 -0.01 -0.02 0.02 0.05 0.03 0.04 -0.06 -0.03 -0.00 -0.00 -0.01 -0.01 0.02 0.06 0.03 -0.05 -0.02 0.00 0.01 0.02 -0.01 0.03 0.02 0.03 0.00 0.04 -0.01 0.02 0.02 -0.14 -0.07 0.01 -0.15 0.01 -0.04 -0.11 -0.03 0.01 -0.12 -0.00 -0.02 -0.01 0.06 -0.05 0.01 -0.08 0.03 -0.02 0.20 -0.13 0.09 -0.00 0.01 -0.09 -0.04 -0.00 0.20 -0.09 0.08 -0.18 -0.16 0.04 0.11 0.17 -0.08 0.26 0.24 -0.10 -0.15 0.12 -0.10 -0.30 0.14 -0.15 0.11 -0.09 0.09 -0.09 -0.11 0.09 0.00 -0.04 0.04 0.00 0.00 -0.02 -0.03 0.32 -0.23 -0.07 -0.02 0.04 0.01 -0.03 -0.03 -0.00 0.02 -0.00 0.00 0.07 -0.04 -0.01 0.02 0.03 -0.01 0.03 0.03 -0.01 0.00 0.01 -0.00 0.03 0.02 -0.00 0.03 0.03 0.01 0.01 0.01 -0.02 0.02 0.02 0.07 0.01 0.04 -0.01 0.03 0.04 0.07 0.02 -0.01 -0.06 -0.01 -0.03 -0.03 -0.16 0.15 0.07 -0.17 0.12 0.13 -0.12 0.13 -0.09 -0.19 0.06 -0.01 0.03 0.02 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.03 -0.04 -0.00 -0.03 -0.03 0.00 0.02 0.02 0.01 0.02 0.01 -0.01 0.02 0.02 -0.02 0.02 0.01 -0.00 0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.39 0.13 -0.21 -0.04 0.18 0.17 0.01 -0.10 0.01 0.02 -0.37 0.22 0.03 -0.13 -0.17 0.04 -0.13 -0.18 0.08 -0.02 -0.07 0.01 -0.17 -0.14 0.02 -0.19 -0.15 -0.06 -0.03 -0.08 0.08 -0.14 -0.12 -0.36 0.00 -0.25 0.06 -0.16 -0.17 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.00 0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.04 -0.07 -0.14 0.03 0.06 0.09 0.01 0.06 0.09 0.02 0.14 0.21 -0.02 0.13 0.21 0.06 -0.08 -0.14 0.07 -0.02 -0.08 0.04 -0.08 -0.15 0.02 -0.03 -0.08 0.05 -0.12 -0.16 0.03 -0.11 -0.15 0.04 -0.12 -0.18 -0.07 0.16 0.24 -0.08 0.12 0.14 0.16 0.03 -0.04 -0.01 0.08 0.07 0.01 -0.05 -0.00 0.09 -0.16 0.10 -0.01 -0.13 -0.12 -0.03 -0.01 -0.06 0.03 0.01 -0.01 0.01 -0.06 -0.08 -0.02 -0.02 -0.03 -0.02 -0.02 -0.05 0.01 -0.15 -0.10 -0.12 0.04 -0.17 0.02 -0.07 -0.01 -0.07 0.13 0.22 -0.09 0.14 0.21 0.05 -0.13 -0.17 0.06 -0.14 -0.19 -0.02 0.06 0.11 -0.04 0.04 0.10 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.02 0.02 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 0.10 0.18 0.06 -0.12 -0.17 -0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.01 0.04 -0.02 0.02 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.01 0.01 -0.03 0.00 -0.01 0.01 0.09 -0.19 -0.32 -0.10 0.22 0.31 0.16 -0.28 -0.38 -0.14 0.23 0.41 0.08 -0.12 -0.19 -0.09 0.10 0.20 0.02 -0.17 0.12 -0.09 0.00 -0.02 0.08 0.03 -0.00 -0.19 0.08 -0.09 0.17 0.15 -0.06 -0.10 -0.15 0.08 -0.24 -0.22 0.10 0.13 -0.11 0.10 0.28 -0.13 0.14 -0.05 -0.06 0.02 0.06 -0.03 0.05 0.01 -0.06 0.05 -0.02 0.17 -0.12 -0.02 0.18 -0.12 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.08 0.19 -0.12 0.03 0.19 -0.15 0.31 -0.08 0.18 -0.27 -0.24 0.03 0.11 0.07 0.01 -0.12 -0.00 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.12 0.08 -0.11 0.03 -0.07 0.08 -0.05 -0.10 0.09 -0.05 -0.12 0.10 -0.11 -0.19 0.10 -0.11 -0.03 0.00 -0.11 0.08 -0.11 0.06 0.29 -0.38 -0.49 0.11 -0.12 0.14 0.06 -0.02 0.37 0.14 0.02 0.17 0.06 -0.01 0.02 0.18 -0.22 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 -0.00 -0.03 -0.00 -0.00 -0.03 -0.00 -0.00 -0.04 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 -0.01 -0.00 0.00 -0.22 0.13 -0.05 0.19 -0.16 -0.10 -0.05 -0.06 0.04 0.00 -0.01 -0.16 -0.03 -0.02 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.05 -0.04 0.01 -0.06 0.04 -0.03 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.02 0.02 -0.05 -0.03 0.01 -0.00 -0.02 0.02 0.02 -0.04 0.06 -0.03 -0.09 0.05 -0.05 0.08 -0.06 -0.06 0.38 -0.22 0.02 -0.35 0.29 0.29 -0.23 0.21 0.21 0.33 -0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.12 -0.09 0.08 -0.11 -0.04 0.01 0.17 -0.01 0.05 0.18 -0.01 0.05 0.36 0.27 -0.11 0.38 -0.24 0.23 -0.09 -0.08 0.06 -0.12 -0.11 0.14 0.00 -0.06 0.08 -0.01 0.11 -0.12 0.26 0.18 -0.08 -0.02 0.11 -0.13 -0.12 0.22 -0.35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.01 0.02 -0.00 0.02 0.04 -0.00 0.02 0.03 0.01 -0.02 -0.03 0.01 -0.03 -0.04 0.01 -0.02 -0.03 0.01 -0.03 -0.04 -0.06 0.08 0.17 -0.06 0.12 0.15 -0.15 0.29 0.45 -0.03 0.07 0.11 0.05 -0.10 -0.16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.07 -0.09 0.03 -0.06 -0.09 0.10 -0.21 -0.41 0.11 -0.28 -0.36 -0.03 0.08 0.17 -0.03 0.12 0.14 0.00 -0.04 0.03 -0.02 0.01 -0.01 0.02 0.02 -0.00 -0.05 0.03 -0.03 0.04 0.05 -0.02 -0.02 -0.04 0.02 -0.07 -0.06 0.02 0.03 -0.03 0.02 0.08 -0.03 0.04 0.18 0.07 0.02 -0.19 -0.02 -0.04 -0.00 -0.03 0.03 -0.03 0.24 -0.16 0.03 -0.30 0.20 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.19 0.37 -0.18 -0.26 0.27 -0.25 -0.26 -0.12 -0.02 0.29 0.02 0.08 0.08 -0.15 0.12 -0.04 -0.18 0.10 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.01 -0.03 0.00 0.00 -0.03 -0.00 -0.01 -0.05 -0.01 -0.01 -0.03 -0.01 -0.00 -0.05 -0.01 -0.01 0.01 -0.02 0.02 0.00 0.03 -0.01 -0.31 -0.06 -0.04 0.06 0.01 0.02 -0.31 -0.08 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.11 0.07 -0.00 0.10 -0.08 0.55 -0.06 0.20 0.50 0.29 -0.04 -0.09 -0.14 0.06 -0.12 0.10 -0.09 -0.04 0.14 0.20 -0.00 0.05 0.07 -0.01 0.04 0.06 -0.03 0.13 0.19 -0.03 0.12 0.18 0.03 -0.12 -0.18 0.03 -0.10 -0.14 0.03 -0.12 -0.18 0.03 -0.10 -0.15 0.02 -0.05 -0.07 0.02 -0.05 -0.07 -0.03 0.04 0.07 -0.12 0.36 0.54 0.00 -0.02 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.14 -0.21 0.08 -0.13 -0.21 -0.07 0.09 0.14 -0.06 0.09 0.14 0.01 -0.02 -0.05 0.01 -0.03 -0.04 -0.00 0.00 0.00 0.03 -0.14 -0.21 -0.03 0.14 0.21 0.08 -0.35 -0.51 -0.08 0.35 0.51 -0.02 0.11 0.15 -0.01 0.06 0.09 0.02 -0.11 -0.16 0.01 -0.06 -0.09 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.16 0.29 0.47 0.17 -0.30 -0.46 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.09 -0.14 -0.04 0.10 0.14 -0.11 0.18 0.28 0.11 -0.17 -0.29 -0.03 0.05 0.09 0.03 -0.05 -0.08 -0.00 0.04 -0.03 0.03 -0.01 0.00 -0.03 -0.01 0.01 0.09 -0.05 0.04 -0.08 -0.07 0.04 0.02 0.06 -0.04 0.05 0.08 -0.04 -0.04 0.05 -0.04 -0.07 0.04 -0.08 0.24 0.18 -0.01 -0.27 0.03 -0.14 -0.02 0.14 -0.09 0.03 -0.22 0.16 0.02 -0.16 0.11 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.36 0.03 0.08 -0.34 -0.12 -0.02 0.37 -0.01 0.14 -0.35 -0.19 -0.00 0.01 0.11 -0.06 -0.04 0.09 -0.07 -0.03 0.14 0.20 0.00 -0.02 -0.04 -0.00 -0.00 -0.00 -0.06 0.26 0.38 -0.05 0.24 0.34 0.01 -0.06 -0.08 -0.00 -0.04 -0.06 0.00 -0.02 -0.03 0.08 -0.39 -0.60 -0.00 0.01 0.02 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.05 -0.07 -0.11 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 -0.00 0.02 0.03 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.04 -0.06 0.00 -0.02 -0.03 -0.01 0.03 0.05 0.01 -0.06 -0.09 0.03 -0.12 -0.17 0.01 -0.03 -0.03 -0.09 0.42 0.59 -0.01 0.05 0.08 0.08 -0.34 -0.52 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.01 0.02 0.03 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.02 -0.05 -0.07 0.02 -0.05 -0.07 -0.07 0.34 0.49 -0.07 0.33 0.48 -0.00 0.01 0.02 -0.04 0.24 0.34 -0.00 0.02 0.03 -0.03 0.17 0.26 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.03 0.01 0.03 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 0.16 -0.03 -0.06 -0.10 -0.03 -0.04 -0.10 -0.05 -0.03 -0.05 0.04 0.21 -0.06 0.18 0.12 -0.06 0.09 -0.02 -0.24 0.03 0.04 -0.05 -0.06 0.08 -0.23 -0.01 0.07 0.17 0.05 0.03 0.18 0.04 0.04 -0.24 -0.06 -0.04 0.39 0.10 0.07 -0.32 -0.08 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.28 0.06 0.05 0.28 0.07 0.04 -0.21 -0.04 -0.05 -0.20 -0.06 -0.03 -0.03 0.09 -0.07 -0.01 -0.10 0.06 -0.02 0.06 0.09 -0.01 0.02 0.03 -0.01 0.02 0.04 0.02 -0.09 -0.14 0.02 -0.10 -0.14 0.01 -0.06 -0.08 -0.09 0.41 0.58 0.01 -0.05 -0.08 -0.08 0.34 0.52 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.04 -0.06 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.14 -0.01 0.00 0.08 0.00 0.01 0.08 0.02 -0.00 -0.00 0.08 -0.04 0.01 -0.06 0.06 0.04 -0.06 0.06 0.20 -0.07 -0.07 0.03 0.08 -0.04 0.19 -0.01 -0.11 0.04 0.12 -0.07 0.07 -0.10 0.08 -0.16 -0.04 -0.02 -0.34 -0.07 -0.04 -0.21 -0.05 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.08 0.45 -0.26 0.18 -0.39 0.31 0.04 0.07 -0.02 0.05 -0.04 0.05 0.06 -0.06 0.06 0.04 0.09 -0.04 0.00 0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.12 -0.23 -0.39 0.13 -0.24 -0.38 -0.18 0.34 0.51 0.04 -0.09 -0.14 0.04 -0.07 -0.10 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.08 0.15 -0.04 0.10 0.14 -0.04 0.06 0.11 -0.04 0.06 0.11 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.10 0.01 -0.03 0.11 0.11 -0.00 0.15 -0.21 0.01 0.08 -0.14 0.02 0.17 -0.31 0.01 0.15 -0.30 -0.21 -0.14 0.04 -0.25 -0.22 0.03 -0.26 -0.21 0.01 0.23 -0.09 0.09 0.31 -0.15 0.07 0.14 -0.06 0.04 0.29 -0.15 0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.02 -0.02 0.02 0.03 -0.01 0.00 -0.02 0.01 -0.03 -0.03 0.02 0.00 -0.02 0.01 0.03 -0.03 0.02 -0.18 0.23 -0.19 0.11 0.30 -0.14 -0.06 0.53 -0.38 -0.01 0.09 -0.06 0.01 -0.07 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.11 -0.12 0.04 0.14 -0.06 0.08 0.02 -0.18 0.12 0.02 -0.18 0.12 0.16 -0.15 0.15 -0.12 -0.22 0.10 -0.00 0.00 -0.00 0.01 -0.07 -0.10 -0.01 0.07 0.10 -0.09 0.38 0.56 0.09 -0.39 -0.56 -0.01 0.01 0.02 0.01 -0.07 -0.10 0.00 -0.01 -0.02 -0.01 0.06 0.10 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.09 -0.06 -0.27 -0.26 0.14 0.32 -0.18 0.16 -0.35 -0.24 0.08 0.39 -0.10 0.15 -0.20 0.11 -0.11 0.06 0.25 -0.15 0.17 0.17 -0.09 -0.11 0.21 -0.18 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.15 -0.03 -0.01 0.05 0.01 -0.00 0.06 0.00 0.01 -0.39 0.34 -0.29 -0.30 -0.44 0.26 0.02 -0.19 0.13 0.17 -0.14 0.10 -0.03 0.19 -0.13 0.13 0.17 -0.11 0.06 -0.00 0.02 0.06 0.03 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.07 0.07 0.05 0.10 -0.05 -0.03 -0.01 -0.00 -0.03 -0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.09 -0.12 0.15 0.00 0.00 -0.00 0.08 0.01 0.02 -0.20 -0.06 0.01 -0.11 -0.23 0.27 -0.08 0.19 -0.34 -0.05 0.04 -0.06 -0.26 -0.27 0.13 0.35 0.17 0.02 -0.03 -0.05 0.04 0.34 -0.05 0.06 0.11 0.11 -0.10 -0.26 0.19 -0.16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.06 -0.00 0.01 -0.06 -0.02 0.00 0.40 -0.25 0.22 -0.33 -0.34 0.19 -0.08 0.03 -0.03 -0.39 -0.11 0.02 0.07 0.05 -0.02 0.40 -0.00 0.05 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.04 0.05 -0.01 0.02 -0.02 -0.02 -0.01 0.04 0.03 -0.07 0.09 0.01 0.01 -0.07 0.02 -0.06 0.05 -0.02 0.02 -0.02 -0.10 -0.10 0.04 0.13 0.07 0.01 0.04 -0.01 -0.01 -0.09 0.04 -0.00 0.07 -0.06 0.07 0.07 -0.04 0.07 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.00 -0.00 0.02 0.01 -0.00 -0.15 0.09 -0.08 0.13 0.15 -0.08 0.03 -0.01 0.01 0.17 0.05 -0.01 -0.03 -0.02 0.01 -0.14 -0.01 -0.03 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.18 0.15 -0.01 0.07 -0.06 -0.02 -0.03 0.13 0.01 -0.20 0.26 0.00 -0.05 -0.07 0.04 -0.08 0.02 -0.08 -0.00 -0.07 -0.24 -0.22 0.13 0.28 0.19 0.03 0.10 0.02 -0.05 -0.36 0.11 -0.04 0.05 -0.17 0.17 0.31 -0.19 0.21 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.03 0.02 -0.02 0.08 0.08 -0.05 0.01 -0.00 0.00 0.06 0.01 -0.01 -0.01 -0.01 0.01 -0.07 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.37 0.15 -0.01 -0.09 -0.01 -0.01 -0.10 -0.02 -0.02 0.20 0.07 -0.03 0.11 0.25 -0.29 0.06 -0.20 0.40 0.04 0.13 -0.00 -0.13 -0.20 -0.03 0.22 0.01 -0.04 0.06 -0.11 0.03 0.25 0.01 0.08 0.33 -0.02 0.05 -0.19 0.16 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.02 -0.01 -0.01 -0.06 0.04 -0.02 0.06 -0.04 0.41 -0.37 0.32 0.31 0.47 -0.28 0.01 -0.02 0.01 0.24 0.09 -0.03 0.01 0.02 -0.01 0.26 -0.02 0.05 0.05 0.01 0.01 0.05 0.01 0.01 -0.01 -0.00 -0.00 -0.12 -0.03 -0.02 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.00 0.01 -0.04 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.00 0.04 -0.05 0.04 0.03 0.06 -0.03 -0.02 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.30 0.20 -0.12 0.05 -0.00 0.01 0.04 0.04 0.01 -0.05 -0.10 0.10 -0.04 -0.10 -0.00 0.00 0.08 -0.21 -0.04 0.00 0.08 -0.07 -0.14 -0.15 -0.19 -0.29 -0.05 -0.04 -0.04 -0.11 -0.29 0.32 0.02 0.43 -0.16 0.24 -0.24 0.19 0.15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.32 0.16 -0.07 0.02 0.03 -0.03 0.04 -0.11 -0.02 -0.04 0.33 -0.38 0.00 -0.02 0.46 -0.12 0.06 0.29 -0.08 0.03 0.04 -0.21 -0.26 -0.08 -0.02 -0.22 -0.06 0.02 0.05 0.00 -0.06 -0.07 -0.05 -0.17 0.02 -0.04 0.18 -0.12 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.13 -0.03 0.00 -0.13 -0.01 -0.02 -0.23 0.03 -0.05 -0.23 -0.11 0.04 0.08 0.02 0.00 0.57 0.25 -0.09 0.08 0.01 0.01 0.62 -0.08 0.14 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.06 0.01 0.01 0.01 0.00 0.00 0.03 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.03 -0.03 0.01 0.01 0.01 -0.00 -0.01 0.04 -0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.00 -0.00 -0.05 -0.08 0.04 -0.06 0.06 -0.05 0.27 -0.33 0.27 0.18 0.39 -0.24 0.02 -0.16 0.11 -0.18 -0.26 0.16 -0.01 0.16 -0.11 -0.21 0.21 -0.17 -0.06 -0.12 0.06 -0.08 0.08 -0.08 0.02 0.01 0.00 0.24 0.06 0.02 0.03 0.01 0.01 -0.04 -0.02 0.01 -0.00 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.04 -0.05 0.01 0.02 0.04 -0.02 0.00 0.06 0.01 -0.01 -0.01 0.02 0.03 0.03 0.01 0.05 0.01 -0.00 -0.01 -0.01 -0.01 0.04 0.01 0.06 -0.02 0.02 -0.04 0.03 0.02 -0.05 0.09 -0.07 -0.03 -0.11 0.06 0.02 -0.01 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.02 -0.04 0.02 -0.00 0.01 -0.01 0.02 0.03 -0.01 0.00 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.32 -0.19 0.09 -0.02 0.11 0.10 0.01 -0.08 -0.05 0.01 0.25 -0.29 0.03 0.07 0.31 -0.10 0.04 0.26 0.03 -0.06 -0.07 0.12 0.19 0.16 0.07 0.27 0.07 -0.01 -0.06 -0.07 -0.14 0.25 0.04 0.32 -0.10 0.15 -0.21 0.17 0.12 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.01 0.00 -0.07 -0.05 0.02 -0.08 0.03 -0.03 0.05 -0.16 0.11 0.01 0.16 -0.11 0.04 -0.09 0.07 -0.05 -0.15 0.10 0.02 0.10 -0.07 -0.10 0.13 -0.10 -0.10 0.45 -0.32 0.00 -0.45 0.29 -0.09 -0.03 -0.01 0.21 0.02 0.04 0.02 0.01 0.00 -0.06 -0.04 0.02 -0.00 0.02 0.02 0.00 -0.02 -0.01 0.01 0.06 -0.06 0.01 0.02 0.06 -0.02 0.00 0.06 0.01 -0.01 -0.02 0.02 0.03 0.03 0.02 0.06 0.01 -0.00 -0.01 -0.02 -0.02 0.04 0.00 0.08 -0.03 0.04 -0.05 0.04 0.03 -0.08 -0.09 0.03 -0.08 0.06 -0.07 -0.02 0.07 -0.05 0.00 -0.07 0.05 0.10 -0.09 0.09 0.07 0.13 -0.06 -0.01 0.04 -0.03 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 -0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.24 -0.11 0.05 0.01 -0.01 0.01 0.28 -0.06 0.07 -0.05 -0.22 0.12 0.11 -0.22 0.18 -0.03 0.20 -0.13 -0.06 0.53 -0.36 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.02 -0.01 0.23 -0.13 0.16 -0.19 -0.21 0.08 0.01 0.03 -0.02 -0.02 0.02 -0.01 -0.05 0.05 -0.05 0.04 0.08 -0.04 -0.01 0.11 -0.07 0.06 -0.05 0.04 -0.05 -0.06 0.04 -0.32 0.23 -0.21 0.26 0.31 -0.17 0.02 0.00 0.00 -0.47 -0.23 0.09 -0.02 -0.00 0.00 0.51 -0.09 0.14 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.02 0.02 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.25 -0.04 -0.02 0.18 0.02 0.02 0.18 0.04 0.00 0.16 0.06 -0.02 0.16 -0.01 0.04 -0.16 0.02 -0.04 0.45 0.33 -0.16 -0.15 -0.07 0.02 0.49 -0.18 0.20 -0.02 0.01 -0.01 -0.02 -0.02 0.00 -0.03 -0.01 -0.00 0.29 0.06 0.03 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.03 -0.03 -0.03 -0.04 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.17 -0.28 0.32 0.24 -0.11 0.16 -0.11 0.02 -0.08 0.36 0.11 -0.03 0.09 0.31 -0.21 0.07 -0.16 0.02 -0.10 0.04 -0.09 -0.27 -0.16 0.24 0.25 -0.03 -0.09 -0.09 0.08 -0.03 -0.20 0.03 -0.05 -0.21 0.01 -0.03 -0.08 0.06 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.25 -0.00 -0.08 0.19 0.19 -0.16 -0.09 -0.05 0.09 0.27 -0.07 0.17 0.04 0.13 -0.03 0.08 -0.23 0.21 -0.06 -0.11 0.03 -0.04 -0.09 -0.05 -0.27 -0.09 0.03 -0.09 -0.08 0.08 0.28 0.09 0.15 0.21 0.31 -0.29 -0.22 0.06 -0.28 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 0.08 -0.02 0.03 -0.07 -0.04 0.02 -0.15 0.16 -0.13 0.11 0.20 -0.12 -0.02 0.03 -0.02 0.02 0.05 -0.03 0.01 0.03 -0.02 -0.02 0.04 -0.03 -0.04 -0.33 0.20 0.12 -0.30 0.23 -0.05 0.43 -0.29 0.04 -0.32 0.22 0.00 -0.04 0.03 -0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.01 -0.01 -0.01 0.04 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.00 0.01 -0.01 -0.01 -0.05 0.17 -0.12 0.01 0.18 -0.12 -0.02 0.02 -0.02 0.01 0.03 -0.01 -0.04 0.03 -0.03 0.03 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.37 0.13 -0.15 0.01 0.01 -0.00 -0.01 -0.03 0.04 0.02 0.13 -0.09 0.10 0.11 -0.16 -0.09 0.07 -0.17 -0.09 -0.07 0.01 0.23 0.43 -0.13 0.43 0.20 0.14 -0.05 0.02 -0.01 0.27 -0.03 -0.01 0.19 -0.00 0.10 0.15 -0.19 0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.01 0.01 -0.00 0.06 -0.08 0.03 -0.25 0.19 -0.23 -0.24 0.31 0.22 -0.20 0.37 0.00 0.01 -0.01 -0.03 -0.03 0.03 -0.03 -0.01 -0.02 -0.08 0.03 -0.03 0.42 -0.02 -0.02 0.25 -0.04 0.18 0.24 -0.28 0.23 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.38 0.09 -0.09 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 0.08 -0.07 -0.07 -0.15 -0.06 0.10 -0.10 0.00 0.00 -0.03 -0.04 -0.06 0.07 0.56 -0.40 0.29 0.09 -0.00 0.01 0.02 -0.17 -0.18 -0.07 0.19 0.02 0.07 0.03 -0.04 -0.29 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.04 -0.00 0.01 -0.03 -0.01 0.00 -0.03 0.05 -0.04 0.02 0.05 -0.03 -0.03 -0.00 -0.00 0.07 0.04 -0.02 0.03 0.01 0.00 -0.07 0.03 -0.03 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.11 -0.29 0.23 0.18 0.38 0.23 -0.27 0.28 0.02 0.01 0.00 0.01 -0.00 -0.04 -0.06 0.01 -0.01 -0.00 -0.01 0.03 0.02 -0.12 -0.37 -0.14 0.27 -0.08 0.23 0.03 -0.04 -0.36 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.19 -0.01 0.04 -0.18 -0.07 0.02 -0.12 0.24 -0.18 0.06 0.26 -0.17 -0.17 -0.03 -0.01 0.38 0.25 -0.11 0.17 0.02 0.01 -0.43 0.13 -0.15 0.05 0.02 0.00 -0.05 -0.00 -0.02 0.00 -0.01 0.01 -0.01 0.05 -0.04 -0.00 -0.00 0.00 0.02 0.04 -0.05 0.01 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.13 -0.10 -0.07 -0.16 -0.10 0.12 -0.13 -0.02 0.00 -0.01 -0.00 -0.03 -0.03 0.06 -0.04 0.08 0.03 0.01 -0.01 -0.01 0.07 0.13 0.05 -0.14 0.01 -0.08 -0.03 0.04 0.17 -0.02 -0.02 0.01 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.16 -0.20 0.00 -0.01 -0.01 -0.02 -0.03 0.03 0.22 0.06 0.01 0.14 0.25 0.05 -0.13 0.11 -0.28 0.05 -0.00 -0.00 -0.16 -0.28 0.18 -0.30 0.26 0.08 -0.02 0.02 -0.04 0.37 0.01 -0.01 -0.17 -0.17 0.14 -0.01 0.02 0.40 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 -0.22 0.28 -0.01 -0.01 -0.01 0.03 -0.03 0.02 -0.28 -0.09 0.01 0.17 0.18 -0.20 -0.26 0.28 0.08 0.02 0.03 -0.03 -0.00 0.10 0.27 -0.23 -0.25 -0.15 -0.03 -0.01 -0.01 0.14 0.27 0.11 0.14 0.18 -0.17 0.18 -0.23 0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.09 -0.06 -0.05 0.01 -0.02 0.04 0.02 -0.01 0.10 -0.10 0.09 -0.07 -0.12 0.07 0.00 -0.04 0.03 -0.06 -0.08 0.05 0.01 -0.04 0.03 0.07 -0.06 0.05 0.29 0.01 0.09 -0.27 -0.12 -0.01 -0.01 0.08 -0.06 -0.01 0.08 -0.05 0.00 -0.03 0.02 -0.02 -0.16 0.19 0.02 0.04 -0.02 0.00 -0.01 0.01 -0.12 -0.01 -0.01 -0.00 -0.04 -0.09 -0.01 0.00 0.13 -0.01 0.01 -0.00 0.05 0.09 -0.00 -0.02 -0.24 -0.10 -0.01 0.03 -0.01 0.15 -0.40 -0.15 -0.04 -0.27 0.33 -0.15 0.17 -0.03 -0.18 -0.06 -0.02 0.18 0.02 0.05 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.02 -0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.32 -0.06 0.08 -0.01 0.01 0.03 -0.00 -0.02 0.06 0.01 0.38 -0.27 -0.01 -0.12 -0.24 0.09 -0.12 -0.29 0.05 0.04 0.00 -0.08 -0.23 -0.16 -0.02 -0.15 -0.08 -0.06 0.03 -0.01 0.05 -0.14 -0.07 0.40 0.05 0.15 0.21 -0.26 -0.18 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.00 0.00 0.02 -0.00 0.02 0.04 0.00 0.01 -0.04 -0.02 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.19 0.27 -0.34 0.03 -0.04 0.04 0.02 0.01 -0.03 -0.25 -0.10 0.00 0.04 0.02 -0.15 -0.10 0.12 0.23 0.01 -0.01 0.01 -0.13 -0.30 -0.15 0.10 0.38 0.17 -0.02 -0.00 0.01 -0.17 0.23 0.08 0.11 0.23 -0.22 0.14 -0.18 -0.10 -0.03 -0.01 -0.00 0.03 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.04 0.00 0.01 -0.04 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.09 -0.01 0.03 -0.06 -0.02 0.00 -0.03 0.01 -0.02 0.52 0.02 0.09 -0.04 0.11 0.43 0.08 -0.09 -0.37 0.01 0.01 -0.00 0.04 0.07 0.03 0.00 -0.02 -0.01 0.01 -0.03 0.01 -0.16 0.29 0.12 0.14 0.24 -0.27 0.17 -0.19 -0.07 -0.03 -0.01 -0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.42 -0.29 -0.06 0.06 -0.05 0.04 0.06 -0.04 0.31 -0.22 0.19 -0.24 -0.29 0.17 -0.11 -0.21 0.13 0.24 -0.06 0.08 0.16 -0.17 0.14 -0.24 -0.12 0.05 -0.10 -0.02 -0.02 0.10 0.02 0.02 -0.00 -0.00 0.00 0.01 -0.09 0.06 -0.00 0.01 -0.00 -0.03 0.04 -0.06 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.10 -0.03 -0.00 0.00 -0.02 -0.06 -0.02 0.03 0.08 -0.00 -0.00 0.00 -0.02 -0.04 -0.03 0.02 0.06 0.03 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.02 -0.02 0.02 -0.01 0.02 0.01 0.07 0.04 -0.00 -0.07 0.01 -0.03 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.34 0.06 0.02 0.10 -0.26 0.19 0.05 0.28 -0.19 -0.37 0.04 -0.08 -0.36 -0.16 0.05 -0.18 -0.05 0.00 0.29 0.18 -0.07 -0.18 -0.02 -0.02 0.32 -0.09 0.12 -0.05 -0.00 -0.01 -0.04 -0.02 -0.00 0.06 0.02 0.01 -0.11 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.00 0.01 0.04 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.03 -0.14 0.10 -0.01 0.15 -0.10 -0.26 0.02 -0.05 -0.24 -0.10 0.03 0.04 0.04 -0.02 -0.25 -0.10 0.03 0.05 -0.03 0.02 -0.27 0.03 -0.05 0.41 0.07 0.09 0.41 0.13 0.05 -0.24 -0.06 -0.04 0.02 0.00 0.00 0.09 0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.01 -0.03 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.30 -0.03 -0.08 -0.29 -0.11 -0.02 -0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.02 0.01 0.11 0.02 0.01 -0.02 0.11 -0.08 0.01 -0.11 0.08 0.21 -0.02 0.05 0.20 0.08 -0.02 -0.06 -0.05 0.03 0.23 0.08 -0.02 -0.07 0.03 -0.03 0.24 -0.01 0.05 0.17 0.07 0.01 0.18 0.01 0.05 0.59 0.14 0.11 0.04 0.01 0.01 -0.42 -0.10 -0.08 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.02 -0.02 -0.01 -0.19 -0.03 -0.04 -0.19 -0.06 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.27 0.04 0.02 -0.03 0.18 -0.12 0.01 -0.18 0.12 0.33 -0.03 0.07 0.31 0.12 -0.04 -0.13 -0.10 0.05 0.46 0.16 -0.04 -0.15 0.06 -0.07 0.48 -0.03 0.09 0.06 0.01 0.02 0.06 0.03 0.00 -0.19 -0.05 -0.04 -0.07 -0.01 -0.01 0.12 0.03 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.06 0.05 -0.01 -0.05 0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.01 0.00 0.17 0.40 -0.19 -0.35 0.40 -0.36 0.26 -0.29 0.27 -0.13 -0.30 0.14 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.07 0.04 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.24 0.54 -0.26 0.26 -0.29 0.27 -0.19 0.22 -0.20 -0.17 -0.40 0.19 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 0.72 0.62 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.08 -0.09 -0.04 0.02 -0.00 0.02 0.02 0.00 -0.00 -0.05 -0.04 0.14 -0.09 0.01 0.01 0.04 -0.15 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.01 -0.07 -0.06 0.02 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 0.00 -0.00 0.01 -0.02 -0.05 -0.13 0.47 0.57 0.16 -0.10 0.02 -0.12 -0.12 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.03 0.02 -0.01 -0.04 0.13 0.14 -0.43 -0.35 0.10 0.10 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.12 0.10 0.00 -0.00 -0.00 0.00 -0.02 -0.04 -0.09 0.34 0.44 0.11 -0.07 0.02 -0.08 -0.08 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.04 -0.02 0.01 0.05 -0.16 -0.19 0.57 0.46 -0.12 -0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.14 -0.12 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.06 0.02 0.05 0.61 -0.35 0.14 0.02 0.26 -0.61 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.08 0.01 0.05 -0.17 -0.22 0.67 -0.36 0.12 -0.42 -0.37 -0.01 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.02 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.07 -0.04 -0.27 0.69 -0.07 0.21 0.16 0.44 0.41 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.01 -0.07 -0.07 -0.00 -0.04 0.05 -0.07 0.57 -0.33 0.11 -0.03 -0.27 0.67 -0.00 -0.00 0.00 0.00 0.01 -0.04 0.00 -0.00 -0.00 0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.02 -0.01 -0.02 0.01 0.02 0.50 -0.28 0.08 0.58 0.54 0.02 -0.01 0.01 -0.01 0.08 -0.04 0.01 -0.00 -0.04 0.09 0.00 0.01 -0.00 -0.00 -0.02 0.05 0.00 -0.01 -0.01 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.01 -0.05 -0.05 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.01 -0.00 -0.01 0.02 0.05 0.06 -0.05 -0.03 -0.21 0.58 0.01 -0.01 -0.03 -0.56 -0.53 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.04 -0.02 -0.05 0.03 -0.03 -0.47 -0.44 0.23 0.59 -0.30 0.30 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.05 0.03 -0.05 0.03 -0.03 0.50 0.47 -0.24 0.55 -0.29 0.28 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.03 -0.30 0.48 -0.39 -0.02 -0.05 0.03 0.19 0.60 -0.36 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.04 -0.03 0.31 -0.51 0.41 -0.01 -0.04 0.03 0.18 0.57 -0.34 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 6 1 1 7 1 7 1 6 6 6 5 8 1 7 6 1 1 1 6 1 1 6 1 1 1 7 7 6 6 7 7 298.150 1.00000 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 6 6 6 1 1 7 1 7 1 6 6 6 5 8 1 7 6 1 1 1 6 1 1 6 1 1 1 7 7 6 6 7 7 12.00000 12.00000 12.00000 1.00783 1.00783 14.00307 1.00783 14.00307 1.00783 12.00000 12.00000 12.00000 11.00931 15.99491 1.00783 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 14.00307 14.00307 12.00000 12.00000 14.00307 14.00307 270.12746 4568.98483 7232.01159 8335.37071 0.99997 -0.00501 -0.00593 0.00536 0.99811 0.06115 0.00561 -0.06118 0.99811 asymmetric 1 0.01896 0.01198 0.01039 0.39500 0.24955 0.21652 659639.4 11.96 31.90 39.83 67.55 73.32 87.94 95.65 118.14 122.30 129.62 169.92 233.36 244.22 290.42 351.68 373.48 381.16 407.73 465.91 467.51 473.60 531.07 579.08 622.48 625.54 627.48 667.00 692.89 705.08 895.04 915.84 945.97 1016.46 1073.80 1077.42 1102.80 1110.33 1132.67 1164.68 1234.66 1255.19 1280.39 1296.08 1352.66 1414.72 1544.84 1569.10 1569.93 1572.79 1598.28 1613.82 1618.74 1641.60 1715.33 1733.94 1749.22 1750.91 1887.41 1896.09 1935.10 1941.18 2034.58 2064.87 2069.43 2099.59 2106.04 2107.64 2115.42 2118.64 2134.11 2144.47 2153.23 2157.22 2215.10 2244.08 2338.87 2371.15 2401.66 3444.57 3445.01 4182.49 4242.04 4259.83 4431.28 4441.81 4450.94 4517.40 4524.81 4534.28 4762.47 4789.26 5234.81 5240.79 0.251243 0.271842 0.272786 0.196542 -909.084688 -909.064090 -909.063145 -909.139389 170.583 71.786 160.469 0.000 0.000 1.377 0.889 2.981 42.680 0.889 2.981 33.976 168.806 65.825 82.435 1 0.593 1.987 8.379 2 0.593 1.985 6.430 3 0.593 1.984 5.989 4 0.595 1.979 4.942 5 0.595 1.977 4.780 6 0.597 1.973 4.421 7 0.598 1.970 4.255 8 0.600 1.961 3.840 9 0.601 1.960 3.772 10 0.602 1.956 3.658 11 0.608 1.934 3.131 12 0.622 1.889 2.524 13 0.625 1.880 2.438 14 0.639 1.837 2.116 15 0.660 1.772 1.770 16 0.668 1.747 1.665 17 0.671 1.737 1.629 18 0.682 1.704 1.513 19 0.708 1.628 1.291 20 0.709 1.626 1.285 21 0.712 1.617 1.264 22 0.741 1.536 1.083 23 0.768 1.465 0.954 24 0.794 1.399 0.850 25 0.795 1.394 0.843 26 0.797 1.391 0.839 27 0.821 1.331 0.756 28 0.838 1.291 0.706 29 0.846 1.272 0.683 0.395392e-90 -90.402972 -208.160537 0.144828e+26 25.160851 57.935001 0.698501e+10 9.844167 22.667032 0.200000e+01 0.301030 0.693147 0.174505e+09 8.241807 18.977462 0.594083e+07 6.773847 15.597360 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.0542 -3.2356 -2.0824 15.5381 -118.0577 -127.4610 -120.5540 12.0689 7.2844 10.0874 3.9665 -5.4367 1.4702 12.0689 7.2844 10.0874 -245.9270 -25.8148 -0.6096 -95.8533 -24.2009 -43.3456 -41.0817 -8.5367 -0.9506 58.6115 -4000.3818 -2308.6016 -1412.1219 194.9698 74.9215 138.6065 118.0409 44.2336 40.6514 -1137.5807 -932.1312 -732.1305 133.1133 4.1386 7.1713 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -909.3359314 0.780037 0. 0.750645 3.621E-9 6.606E-6 0.2512434 0.2718418 -909.0640896 -909.0631454 -909.1393894 2.0461028,-5.9129695,3.8668667,-7.7593026,6.5076047,-7.0425705 C01 [X(C11H13B1N7O1)] 5.843532 -1.1781455 1.3550112 0.5896689 -0.0561614 0.0831168 -0.0742397 0.3132783 0.0283988 0.0944052 0.0402535 0.2215353 -0.1716485 0.168318 0.0462742 -0.2054783 0.101112 0.016969 -0.1331823 0.10603 -0.0419264 -0.1554971 -0.1201276 -0.0698204 0.2567155 0.0468682 0.1336935 0.1071576 0.0334228 -0.011428 0.1061698 -0.0005556 -0.0138757 -0.0050333 0.1245927 -0.0323684 -0.0123226 -0.0313313 0.1615299 0.10865 0.0103801 -0.0068548 0.0097488 0.1143581 -0.0280686 -0.0000787 -0.030369 0.1670983 -0.1750675 -0.1357188 -0.0658311 0.235118 -0.4531432 -0.0258956 0.110276 -0.0961674 -0.244287 0.2543536 0.0065695 -0.0017734 -0.0366043 0.3824796 0.0036888 -0.0138005 0.0177743 0.2864652 -0.1953609 0.0981523 0.0432639 -0.247921 -0.3815355 -0.1257905 -0.146577 -0.0578896 -0.312098 0.2522021 0.0050754 0.0150296 0.0422873 0.3193848 0.0203429 0.0298823 0.0123795 0.3628593 0.4380039 -0.4718706 -0.1549864 0.5759256 0.6993138 0.3953659 0.3578626 0.0761916 0.2894776 0.454476 0.5278692 0.2553463 -0.5854657 0.6443214 0.092931 -0.1787708 0.4206828 0.3147993 0.9333553 -0.1730063 0.1137449 -0.2015905 -0.3350409 -0.3361955 0.1380155 -0.3526474 0.1481351 0.8706651 -0.1194291 0.0950322 -0.107516 -0.0515879 -0.2042775 0.0398207 -0.2239355 0.2001223 -1.1372536 0.1543738 -0.1669044 0.1866088 -0.2811587 0.0696467 -0.2241753 0.0720371 -0.3360564 -0.0660889 -0.0381274 0.0802152 0.0445276 -0.161657 0.1173636 -0.0023359 0.1843208 -0.1658221 -0.6121294 -0.0326077 0.0308257 -0.0559656 -0.6419746 0.0995437 0.0754411 0.0990289 -0.6751673 0.1114271 0.0646154 -0.0711996 0.0596535 0.368571 0.0653412 -0.1499386 -0.0100854 0.5165039 0.0406277 0.0132085 0.0131351 -0.0501862 -0.0982945 0.1406521 0.0483888 0.0088986 -0.1873247 -0.1052259 -0.144144 -0.0316668 -0.0731192 0.0032114 -0.024207 0.0048976 -0.0280118 0.0164703 -0.0164188 0.1252221 -0.0016026 0.0627462 -0.0118932 -0.0058944 -0.0197199 0.0146217 0.0273952 0.3873349 -0.1565484 -0.0364328 -0.1019999 0.4303331 -0.2260578 -0.1010923 -0.2006812 0.3534771 -0.1167526 -0.047235 -0.0089403 -0.0961057 -0.0073764 0.0048391 -0.0662536 -0.0022773 0.0537581 0.0559388 0.011026 -0.0067852 0.0581328 -0.016767 -0.0710673 0.0512716 -0.0648248 -0.0962089 0.4442932 0.2177046 0.0041264 0.2613124 0.2902181 -0.1348238 0.0125797 -0.0924565 0.3396347 0.029829 -0.0067661 0.0486767 -0.0460664 0.0047453 -0.092096 0.0123498 -0.0600889 -0.1001807 -0.0613439 -0.021438 -0.0419364 -0.1186742 -0.1114283 0.0798639 0.0905254 0.1389379 -0.125936 -0.0583019 0.0469062 -0.0325711 0.0708412 -0.0224332 0.0276164 0.0166729 -0.007051 0.0734566 -0.7849659 0.6484677 0.207803 -0.1735903 -0.4749062 -0.0434684 -0.1506858 0.2197559 -0.3128508 -0.8959748 -0.5776465 -0.2987766 0.3030928 -0.2401325 0.1340924 0.0482476 -0.1134821 -0.4796613 -0.0109737 0.0108199 -0.0267937 0.1389499 0.0277733 0.0225058 0.0268105 -0.0063948 0.0815103 -0.0305006 0.0262493 -0.0346423 -0.0896599 0.0855287 -0.0427532 -0.0910011 -0.0016424 0.0533637 -0.2448851 -0.0473511 0.0036003 -0.0316804 -0.3371788 -0.0181598 0.0029687 -0.0380803 -0.2871175 -0.2386064 0.0137755 0.0312036 -0.0047638 -0.3295819 -0.0417311 0.0223608 -0.0269187 -0.291527 236.991183|-13.3861795|188.1254762|27.484465|30.1869632|129.2382138 -0.000009475 0.000019756 0.000002434 -0.000000171 -0.000000230 -0.000008778 0.000001154 -0.000006536 0.000004413 -0.000001544 -0.000002266 0.000003473 -0.000000974 0.000001172 -0.000001466 0.000021045 -0.000029717 -0.000012701 0.000002774 -0.000003675 0.000000978 -0.000006176 0.000011493 0.000013868 0.000003113 -0.000000843 -0.000001412 -0.000003064 0.000002003 -0.000001709 -0.000000163 -0.000001697 -0.000001017 0.000002808 -0.000000452 0.000000119 -0.000013241 0.000014998 0.000003357 -0.000002080 -0.000000121 -0.000000168 -0.000003025 0.000006452 -0.000005708 -0.000010471 0.000001803 -0.000010166 0.000001014 0.000004447 0.000005061 -0.000000933 -0.000002888 0.000007897 0.000000650 0.000000167 0.000000236 -0.000000056 -0.000001601 -0.000000102 0.000010982 -0.000015915 0.000004628 -0.000000812 0.000001679 -0.000000944 -0.000001023 0.000002294 0.000000516 0.000010626 0.000007594 0.000012463 -0.000003549 -0.000001088 -0.000001495 -0.000000610 -0.000005797 -0.000005498 -0.000000220 -0.000000417 -0.000004694 0.000006747 -0.000002536 0.000001393 -0.000003856 0.000000099 -0.000001712 0.000000412 0.000002072 -0.000002492 0.000000362 0.000000247 -0.000000638 -0.000000108 -0.000000007 -0.000001046 -0.000000135 -0.000000491 0.000000910 256.9749999999999 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:1.5813,-.9699,1.0984;3.6207,-1.8802,1.0731;3.7118,-.6724,1.6987;4.3796,-2.6255,.8583;4.5657,-.1628,2.1332;2.2998,-2.0341,.7212;1.8708,-2.8084,.2207;2.4431,-.1423,1.7016;2.1414,.7592,2.0628;-1.8742,-1.4197,-.2171;-1.6874,.7964,.8899;-2.5348,-.1391,.1187;.0568,-.7054,.8129;-3.6877,.1245,-.214;2.6197,.0987,-1.2108;1.6373,1.7686,-2.1281;1.5202,2.6305,-.9764;1.2678,2.0851,-.0392;2.4626,3.1779,-.8171;.7258,3.3744,-1.1381;2.7371,.8476,-2.0323;3.6782,1.3911,-1.8537;2.848,.2843,-2.9717;.3958,1.1213,-2.4803;.5014,.5902,-3.4386;.0566,.379,-1.7229;-.4029,1.8687,-2.5963;-.6446,-1.7156,.0978;-.4572,.5511,1.2405;-2.2883,2.0692,1.2473;-2.6727,-2.3825,-.9552;-3.273,-3.176,-1.5448;-2.7236,3.0992,1.5435; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C11H13BN7O)] 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 0 256.9749999999999 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:1.5813,-.9699,1.0984;3.6207,-1.8802,1.0731;3.7118,-.6724,1.6987;4.3796,-2.6255,.8583;4.5657,-.1628,2.1332;2.2998,-2.0341,.7212;1.8708,-2.8084,.2207;2.4431,-.1423,1.7016;2.1414,.7592,2.0628;-1.8742,-1.4197,-.2171;-1.6874,.7964,.8899;-2.5348,-.1391,.1187;.0568,-.7054,.8129;-3.6877,.1245,-.214;2.6197,.0987,-1.2108;1.6373,1.7686,-2.1281;1.5202,2.6305,-.9764;1.2678,2.0851,-.0392;2.4626,3.1779,-.8171;.7258,3.3744,-1.1381;2.7371,.8476,-2.0323;3.6782,1.3911,-1.8537;2.848,.2843,-2.9717;.3958,1.1213,-2.4803;.5014,.5902,-3.4386;.0566,.379,-1.7229;-.4029,1.8687,-2.5963;-.6446,-1.7156,.0978;-.4572,.5511,1.2405;-2.2883,2.0692,1.2473;-2.6727,-2.3825,-.9552;-3.273,-3.176,-1.5448;-2.7236,3.0992,1.5435; chk=3_adduct_TMA_neutro.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 12 12 12 1 1 14 1 14 1 12 12 12 11 16 1 14 12 1 1 1 12 1 1 12 1 1 1 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 2 0 1 1 1 0 1 1 0 1 1 1 2 2 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_adduct_TMA_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 915 A 802 A 802 1241 915 71 70 1448.2959577286 33 33 33 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 -0.0256412797 0.000000 2.233422 0.000000 2.233356 1.363268 0.000000 3.260258 1.085211 2.228665 0.000000 3.260190 2.228563 1.085187 2.779399 0.000000 1.338315 1.375582 2.191737 2.166633 3.260395 0.000000 2.057767 2.156448 3.183806 2.595062 4.233185 1.016900 0.000000 1.338415 2.191380 1.375068 3.260060 2.166202 2.135612 3.103057 0.000000 2.057552 3.183449 2.156017 4.232859 2.594714 3.102872 4.024265 1.016945 0.000000 3.724729 5.663057 5.952520 6.459186 6.969677 4.322056 4.018114 4.894070 5.105914 0.000000 3.721329 5.947596 5.653660 6.965644 6.447345 4.892700 5.109179 4.312913 4.004634 2.484198 0.000000 4.311958 6.467809 6.465427 7.385078 7.380848 5.227603 5.152214 5.223517 5.143296 1.479556 1.479161 0.000000 1.573466 3.761544 3.761025 4.730341 4.729534 2.608654 2.839724 2.607945 2.837794 2.302094 2.302975 2.742083 0.000000 5.539199 7.686836 7.684160 8.590360 8.585495 6.433057 6.299824 6.428589 6.290034 2.381865 2.381350 1.228505 3.970409 0.000000 2.748212 3.183436 3.201967 3.847098 3.877866 2.895483 3.325895 2.927711 3.373608 4.846430 4.842593 5.328519 3.363093 6.385690 0.000000 4.232414 5.243606 4.990689 5.978930 5.519532 4.797718 5.149823 4.355226 4.340137 5.113473 4.594261 5.108245 4.155523 5.892553 2.143609 0.000000 4.155868 5.381303 4.782077 6.258426 5.171766 5.024716 5.580096 3.963790 3.622687 5.338721 4.139495 5.031189 4.058464 5.829480 2.770104 1.443304 0.000000 3.274963 4.743064 4.073985 5.716545 4.544092 4.314039 4.937357 3.061525 2.634262 4.710287 3.355151 4.408134 3.159012 5.332050 2.673161 2.144862 1.113319 0.000000 4.653034 5.522579 4.766034 6.337375 4.928296 5.436773 6.104432 4.167557 3.774544 6.348710 5.080200 6.070674 4.850314 6.892990 3.108252 2.094350 1.101490 1.796444 0.000000 4.960523 6.393766 5.774096 7.303085 6.161010 5.931798 6.433082 4.835284 4.369021 5.530927 4.072109 4.955373 4.571498 5.558260 3.784446 2.095164 1.100290 1.778653 1.777120 0.000000 3.800106 4.226707 4.144993 4.807912 4.660078 4.009634 4.380991 3.874118 4.139150 5.449755 5.302693 5.778761 4.206107 6.716200 1.117808 1.437737 2.403046 2.768201 2.642481 3.351112 0.000000 4.322772 4.389851 4.108383 4.896949 4.370113 4.501330 5.020534 4.064162 4.254416 6.434902 6.055658 6.695800 4.961940 7.651739 1.789966 2.093604 2.638728 3.095861 2.396911 3.628016 1.101311 0.000000 4.443363 4.652147 4.845026 5.047966 5.404701 4.394635 4.550958 4.710211 5.105967 5.726277 5.978621 6.221297 4.805566 7.095444 1.785330 2.092968 3.353942 3.786753 3.628236 4.173092 1.100927 1.778799 0.000000 4.311228 5.660065 5.628360 6.407575 6.350016 4.881813 4.991448 4.824653 4.880409 4.090453 3.975368 4.114873 3.781187 4.775408 2.757421 1.443729 2.409090 2.765577 3.356767 2.643270 2.399523 3.352590 2.637324 0.000000 4.917802 6.015633 6.188102 6.621537 6.937607 5.236876 5.178453 5.543314 5.743078 4.478996 4.854798 4.733416 4.466701 5.306948 3.113129 2.096632 3.356012 3.791782 4.173074 3.618598 2.653692 3.639350 2.412006 1.100661 0.000000 3.479158 5.062066 5.116051 5.863349 5.957845 4.102295 4.150755 4.206508 4.338502 3.038187 3.168973 3.221084 2.757946 4.044877 2.628759 2.143322 2.787224 2.685635 3.800488 3.124470 2.738745 3.762664 3.059475 1.113478 1.784945 0.000000 5.064216 6.611211 6.468044 7.416559 7.154218 5.791591 5.914478 5.533186 5.423248 4.317301 3.866962 3.993492 4.296537 4.416750 3.766763 2.095594 2.627301 3.062165 3.618119 2.380651 3.349707 4.175512 3.635856 1.099933 1.778126 1.786961 0.000000 2.551902 4.378450 4.757084 5.162297 5.805332 3.026475 2.745268 3.818557 4.212825 1.303324 2.832895 2.461488 1.422612 3.569838 3.957249 4.722457 4.972799 4.256911 5.868481 5.414212 4.748008 5.669803 5.061577 3.972108 4.374518 2.862538 4.490476 0.000000 2.547412 4.750622 4.368985 5.799329 5.151392 3.814991 4.212589 3.017474 2.733566 2.831270 1.302509 2.459898 1.423304 3.568350 3.959872 4.149318 3.626071 2.639371 4.433915 3.876596 4.582899 5.232726 5.360776 3.859692 4.776402 3.012512 4.057105 2.545348 0.000000 4.922699 7.109494 6.612308 8.164203 7.262602 6.177819 6.491834 5.242478 4.690820 3.806350 1.452204 2.492205 3.658818 2.806282 5.832124 5.185989 4.445739 3.781704 5.297423 4.059351 6.124022 6.758397 6.882418 4.690212 5.650452 4.144584 4.285845 4.283508 2.378621 0.000000 4.930423 6.631139 7.122439 7.285781 8.176756 5.258970 4.712424 6.184460 6.492561 1.452340 3.805276 2.490982 3.659001 2.804414 5.850679 6.097760 6.535280 6.027013 7.570229 6.687628 6.392121 7.441795 6.454087 4.900820 5.007912 3.957749 5.090965 2.380418 4.281895 4.981580 0.000000 5.951318 7.486988 8.097920 8.039940 9.168040 6.123280 5.450734 7.239900 7.603715 2.608502 4.921582 3.540513 4.769691 3.582858 6.749738 6.992857 7.550688 7.110869 8.590671 7.685285 7.249027 8.323014 7.174653 5.727320 5.658378 4.873987 5.898524 3.426267 5.438529 6.023130 1.156640 0.000000 5.940322 8.078648 7.460775 9.148605 8.007629 7.229169 7.599824 6.101318 5.423356 4.923478 2.608318 3.542837 4.768513 3.586976 6.718529 5.853898 4.957694 4.411800 5.698691 4.377716 6.904708 7.445881 7.704042 5.461949 6.443293 5.079132 4.902787 5.440054 3.423559 1.156661 6.024442 7.015498 0.000000 C11H13BN7O(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 0 256.9749999999999 AuxInfo=1/0/N:2,3,30,31,11,10,12,1,13,33,32,6,8,29,28,14;17,21,24,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,10.1,11.1,14.2,15.2,16.1;/rA:33nC3C3C3HHNHNHC3C3C3BO1HNCHHHCHHCHHHN2N2C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;;s16;s17;s17;s17;s15s16;s21;s21;s16;s24;s24;s24;s10s13;s11s13;s11;s10;s31;s30;/rC:-1.5983,-1.051,-.8635;-3.6368,-1.921,-.5879;-3.7606,-.8097,-1.3678;-4.3847,-2.6192,-.2262;-4.6373,-.353,-1.8155;-2.2973,-2.0432,-.2996;-1.8419,-2.7471,.276;-2.4918,-.3025,-1.5215;-2.2086,.5365,-2.0216;1.9302,-1.3629,.2878;1.6862,.6821,-1.1014;2.5752,-.1499,-.2616;-.0576,-.7707,-.711;3.7479,.1411,-.0396;-2.4849,.3395,1.3349;-1.4385,2.1061,1.9509;-1.3891,2.7995,.686;-1.1985,2.1269,-.1804;-2.3368,3.3328,.5105;-.5823,3.5476,.6944;-2.5469,1.1958,2.0507;-3.4945,1.7225,1.8566;-2.6018,.7688,3.0639;-.1808,1.4965,2.3126;-.2291,1.1038,3.3397;.1066,.6523,1.6457;.6274,2.2416,2.2751;.6819,-1.6824,.0926;.4352,.4078,-1.3388;2.2702,1.8852,-1.6674;2.7682,-2.2258,1.1016;3.4001,-2.9388,1.7575;2.6914,2.8585,-2.1291; 0.3949983 0.2495490 0.2165160 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 904 904 904 904 904 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -909.863860708979 -910.096111891196 -0.232251182218 -910.336566030649 -0.240454139453 -910.336895311693 -0.000329281044 -910.336956358962 -0.000061047269 -910.336966543005 -0.000010184043 -910.336967921615 -0.000001378610 -910.336968593816 -0.000000672201 -910.336968881205 -0.000000287389 -910.336969022432 -0.000000141228 -910.336969071389 -0.000000048956 -910.336969088229 -0.000000016841 -910.336969092924 -0.000000004694 -910.336969094169 -0.000000001246 -910.336969094511 -0.000000000342 -910.336969094559 -0.000000000048 -910.336969095 16 0.7782 9.057947910064e+02 -5.016334526474e+03 1.751932449924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571170032 LenY= 1570331892 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. 0.7782 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 C C C H H N H N H C C C B O H N C H H H C H H C H H H N N C C N N 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 13 13 14 14 -0.01545 -0.00101 -0.00098 -0.00022 -0.00023 0.00527 -0.00063 0.00521 -0.00062 0.01057 0.01039 -0.02805 0.00911 0.03810 0.00017 0.00119 -0.00004 0.00008 0.00002 0.00003 -0.00018 0.00002 0.00002 0.00016 0.00002 0.00011 0.00016 -0.01509 -0.01513 -0.01582 -0.01597 0.00410 0.00406 -17.37034 -1.14077 -1.10406 -0.99236 -1.01056 1.70116 -2.80998 1.68315 -2.79025 11.88509 11.68339 -31.53336 13.07378 -23.09723 0.75343 0.38381 -0.04008 0.34854 0.09451 0.12484 -0.19846 0.10801 0.07263 0.18133 0.08816 0.46955 0.71597 -4.87649 -4.88958 -17.78514 -17.94943 1.32580 1.31163 -6.19817 -0.40706 -0.39396 -0.35410 -0.36059 0.60701 -1.00267 0.60059 -0.99563 4.24090 4.16892 -11.25189 4.66505 -8.24167 0.26884 0.13695 -0.01430 0.12437 0.03372 0.04455 -0.07081 0.03854 0.02592 0.06470 0.03146 0.16755 0.25547 -1.74005 -1.74472 -6.34618 -6.40480 0.47308 0.46802 -5.79412 -0.38052 -0.36828 -0.33102 -0.33709 0.56744 -0.93731 0.56144 -0.93073 3.96444 3.89716 -10.51840 4.36094 -7.70441 0.25132 0.12802 -0.01337 0.11626 0.03153 0.04164 -0.06620 0.03603 0.02423 0.06049 0.02941 0.15663 0.23882 -1.62662 -1.63099 -5.93249 -5.98729 0.44224 0.43751 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 0.017065 -0.005564 -0.005558 0.000626 0.001221 -0.040721 -0.000860 -0.039516 -0.001138 -0.106782 -0.103539 0.036094 -0.067026 -0.542868 0.001443 -0.001237 -0.000230 0.000385 0.000291 -0.000073 0.000199 0.000536 0.000265 -0.001383 -0.000472 -0.000479 -0.000565 0.034899 0.036203 0.001396 0.006980 -0.054850 -0.048706 -0.000688 -0.000765 -0.001327 0.000074 -0.000757 -0.003384 0.001468 -0.005315 0.001699 -0.026271 -0.023194 -0.008032 -0.012668 -0.145352 -0.001179 0.000533 0.000795 0.001835 0.000410 0.001016 -0.000101 -0.000276 -0.000594 0.000682 -0.000783 -0.001913 0.000165 0.000853 0.000994 0.016882 0.006901 -0.014668 -0.024046 -0.016378 0.006330 0.006885 -0.000700 -0.000464 0.044106 -0.000607 0.044831 -0.000561 0.133053 0.126733 -0.028063 0.079694 0.688220 -0.000264 0.000703 -0.000565 -0.002220 -0.000701 -0.000943 -0.000098 -0.000260 0.000329 0.000700 0.001254 0.002392 0.000400 -0.035752 -0.037198 -0.018278 -0.013881 0.069518 0.072752 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 0.003759 -0.001078 -0.001624 0.001544 -0.001080 -0.007896 -0.000775 -0.009995 0.000517 -0.057184 -0.058955 0.016405 -0.026453 -0.309785 -0.000751 -0.001010 -0.001370 -0.002152 -0.000902 -0.001026 -0.000461 -0.000556 -0.000276 -0.001202 -0.000380 -0.000869 -0.000656 0.014540 0.007529 0.014695 -0.005964 -0.021110 -0.037298 0.004657 -0.002305 -0.002249 -0.000774 0.001112 -0.014079 0.001005 -0.013562 0.000137 -0.088986 -0.091212 0.018254 -0.041315 -0.487125 -0.001642 -0.000980 -0.000602 -0.000117 -0.000199 -0.000435 -0.000890 -0.000562 -0.000889 -0.001697 -0.001045 -0.001988 -0.001084 0.012613 0.017244 0.004640 0.018859 -0.053318 -0.044311 -0.020222 0.009799 0.009849 -0.000333 -0.000208 0.062054 -0.002656 0.060717 -0.002705 0.162414 0.161294 -0.017715 0.108825 0.884586 0.000892 0.003209 0.001342 0.000518 0.000318 0.000609 0.001260 0.000441 0.000375 0.003466 0.000855 0.003957 0.001949 -0.046369 -0.044253 -0.030172 -0.030885 0.094816 0.092157 -0.1233 0.5617 0.8181 -0.0981 0.8135 -0.5733 0.9875 0.1509 0.0452 -0.031 0.0131 0.0179 -4.155 1.759 2.396 -1.483 0.628 0.855 -1.386 0.587 0.799 1 C 13 -0.2284 0.781 -0.5813 0.9648 0.2614 -0.0279 -0.1302 0.5672 0.8132 -0.0077 -0.0058 0.0135 -1.039 -0.777 1.816 -0.371 -0.277 0.648 -0.347 -0.259 0.606 2 C 13 0.0522 0.8347 -0.5482 0.9886 0.0346 0.1467 -0.1414 0.5496 0.8234 -0.0079 -0.0059 0.0138 -1.06 -0.798 1.858 -0.378 -0.285 0.663 -0.354 -0.266 0.62 3 C 13 0.6506 -0.5959 0.4708 -0.1202 0.5313 0.8386 0.7498 0.6022 -0.2741 -0.0013 -8.0E-4 0.0021 -0.719 -0.427 1.146 -0.257 -0.152 0.409 -0.24 -0.143 0.382 4 H 1 0.5019 0.7393 -0.449 -0.1333 0.579 0.8044 0.8546 -0.3439 0.3891 -0.0014 -8.0E-4 0.0022 -0.728 -0.426 1.153 -0.26 -0.152 0.412 -0.243 -0.142 0.385 5 H 1 -0.3479 0.7478 -0.5654 0.9294 0.3543 -0.1032 -0.1232 0.5614 0.8183 -0.0466 -0.0422 0.0888 -1.798 -1.626 3.425 -0.642 -0.58 1.222 -0.6 -0.542 1.142 6 N 14 -0.2664 0.497 0.8258 0.9276 0.3651 0.0794 -0.2621 0.7872 -0.5583 -0.0025 -0.0011 0.0036 -1.35 -0.576 1.926 -0.482 -0.205 0.687 -0.45 -0.192 0.642 7 H 1 0.1718 0.8308 -0.5293 0.9764 -0.072 0.2038 -0.1312 0.5518 0.8236 -0.0461 -0.0416 0.0877 -1.777 -1.605 3.381 -0.634 -0.573 1.207 -0.593 -0.535 1.128 8 N 14 -0.2891 0.5448 0.7872 0.9543 0.0986 0.2822 0.0762 0.8328 -0.5483 -0.0025 -0.001 0.0035 -1.325 -0.557 1.882 -0.473 -0.199 0.672 -0.442 -0.186 0.628 9 H 1 0.9517 0.2658 0.1537 -0.1385 0.8183 -0.5578 -0.274 0.5096 0.8156 -0.1371 -0.1273 0.2644 -18.4 -17.083 35.483 -6.566 -6.096 12.661 -6.138 -5.698 11.836 10 C 13 0.9567 0.2062 0.2056 -0.0605 0.8314 -0.5523 -0.2849 0.5159 0.8079 -0.1359 -0.1261 0.2619 -18.23 -16.915 35.146 -6.505 -6.036 12.541 -6.081 -5.642 11.723 11 C 13 -0.284 0.5084 0.8129 -0.1014 0.8271 -0.5528 0.9534 0.2395 0.1833 -0.0455 0.0018 0.0437 -6.108 0.241 5.867 -2.18 0.086 2.094 -2.038 0.08 1.957 12 C 13 -0.098 0.8185 -0.5662 0.9729 0.1984 0.1184 -0.2092 0.5392 0.8158 -0.0848 -0.0774 0.1622 -14.515 -13.26 27.776 -5.179 -4.732 9.911 -4.842 -4.423 9.265 13 B 11 0.9542 0.2374 0.1819 -0.0988 0.8243 -0.5574 -0.2823 0.5139 0.8101 -0.7128 -0.7064 1.4191 51.577 51.111 -102.688 18.404 18.238 -36.642 17.204 17.049 -34.253 14 O 17 -0.1314 0.7797 -0.6122 0.573 0.5637 0.5949 0.809 -0.2726 -0.5208 -0.0018 -0.001 0.0028 -0.935 -0.534 1.469 -0.334 -0.19 0.524 -0.312 -0.178 0.49 15 H 1 0.0384 0.7217 -0.6911 0.9673 0.1468 0.2069 -0.2508 0.6765 0.6925 -0.0026 -0.0016 0.0042 -0.1 -0.062 0.162 -0.036 -0.022 0.058 -0.033 -0.021 0.054 16 N 14 -0.3559 -0.6264 0.6935 0.7981 0.1823 0.5743 -0.4861 0.7579 0.435 -0.0015 -0.001 0.0024 -0.197 -0.131 0.328 -0.07 -0.047 0.117 -0.066 -0.044 0.109 17 C 13 -0.0957 -0.1727 0.9803 0.8104 0.5584 0.1775 -0.5781 0.8114 0.0865 -0.0023 -0.0011 0.0034 -1.227 -0.599 1.826 -0.438 -0.214 0.652 -0.409 -0.2 0.609 18 H 1 -0.0953 -0.3217 0.942 0.7386 0.6116 0.2836 -0.6674 0.7228 0.1793 -8.0E-4 -5.0E-4 0.0013 -0.421 -0.284 0.705 -0.15 -0.101 0.252 -0.14 -0.095 0.235 19 H 1 0.2375 -0.1569 0.9586 0.8311 0.5437 -0.1169 -0.5029 0.8245 0.2596 -0.0012 -7.0E-4 0.0018 -0.614 -0.364 0.978 -0.219 -0.13 0.349 -0.205 -0.122 0.326 20 H 1 0.23 -0.626 0.7451 0.8167 0.5405 0.202 -0.5292 0.5621 0.6356 -0.0014 -3.0E-4 0.0018 -0.192 -0.044 0.236 -0.069 -0.016 0.084 -0.064 -0.015 0.079 21 C 13 0.0048 0.7168 -0.6973 0.623 0.5433 0.5628 0.7822 -0.4371 -0.4439 -7.0E-4 -5.0E-4 0.0012 -0.378 -0.244 0.622 -0.135 -0.087 0.222 -0.126 -0.081 0.207 22 H 1 -0.1354 0.8932 -0.4289 0.731 0.3822 0.5653 -0.6688 0.237 0.7047 -7.0E-4 -6.0E-4 0.0013 -0.391 -0.302 0.693 -0.139 -0.108 0.247 -0.13 -0.101 0.231 23 H 1 0.3491 -0.588 0.7296 0.883 0.4672 -0.046 -0.3138 0.6603 0.6823 -0.0029 -0.0019 0.0048 -0.39 -0.259 0.649 -0.139 -0.092 0.232 -0.13 -0.086 0.216 24 C 13 -0.0031 0.9392 -0.3434 0.9153 0.141 0.3773 -0.4028 0.3132 0.86 -0.0011 -0.001 0.0021 -0.584 -0.513 1.097 -0.208 -0.183 0.391 -0.195 -0.171 0.366 25 H 1 -0.0813 0.8467 -0.5258 0.9375 0.244 0.248 -0.3383 0.4728 0.8136 -0.0043 -0.0012 0.0055 -2.287 -0.657 2.944 -0.816 -0.234 1.051 -0.763 -0.219 0.982 26 H 1 0.3108 -0.6223 0.7185 0.8815 0.4715 0.0271 -0.3556 0.6249 0.695 -0.0018 -9.0E-4 0.0027 -0.937 -0.506 1.444 -0.334 -0.181 0.515 -0.313 -0.169 0.482 27 H 1 -0.1741 0.5608 0.8094 -0.4855 0.6663 -0.566 0.8567 0.4915 -0.1563 -0.0706 0.0296 0.0409 -2.722 1.144 1.579 -0.971 0.408 0.563 -0.908 0.381 0.527 28 N 14 -0.1729 0.5366 0.826 0.2857 0.8299 -0.4793 0.9426 -0.1531 0.2968 -0.0696 0.0291 0.0404 -2.683 1.124 1.558 -0.957 0.401 0.556 -0.895 0.375 0.52 29 N 14 -0.2802 0.5125 0.8117 0.9148 -0.1138 0.3876 0.2911 0.8511 -0.437 -0.0389 0.0015 0.0374 -5.224 0.206 5.018 -1.864 0.073 1.791 -1.743 0.069 1.674 30 C 13 -0.2667 0.5111 0.8171 0.8361 0.5443 -0.0676 -0.4793 0.6652 -0.5726 -0.0394 0.0016 0.0378 -5.282 0.211 5.07 -1.885 0.075 1.809 -1.762 0.07 1.691 31 C 13 0.5896 -0.5811 0.5609 0.7615 0.6314 -0.1464 -0.2691 0.5134 0.8148 -0.0848 -0.0621 0.1469 -3.269 -2.395 5.665 -1.167 -0.855 2.021 -1.09 -0.799 1.889 32 N 14 PT8997.300S 2024-09-24T21:38:32.000 -19.25131 -14.57138 -14.57105 -14.44017 -14.43982 -14.43940 -14.43863 -14.43527 -10.41571 -10.40085 -10.40012 -10.38365 -10.38353 -10.37900 -10.32364 -10.32282 -10.31727 -10.30798 -10.30604 -6.87545 -1.22427 -1.15795 -1.08739 -1.05901 -1.03552 -1.02332 -1.00358 -0.99310 -0.94316 -0.83948 -0.82481 -0.81506 -0.81002 -0.80367 -0.78857 -0.74465 -0.72955 -0.69328 -0.65669 -0.63709 -0.62733 -0.62174 -0.60510 -0.59652 -0.57453 -0.56773 -0.56602 -0.56577 -0.55266 -0.54578 -0.51238 -0.49137 -0.48679 -0.48067 -0.47815 -0.46933 -0.45917 -0.45808 -0.45734 -0.45515 -0.45419 -0.43397 -0.42603 -0.42049 -0.41625 -0.40150 -0.40146 -0.39495 -0.32614 -0.30217 -0.28249 -0.02683 -0.01543 0.02747 0.05985 0.06527 0.08779 0.09312 0.09740 0.11057 0.11677 0.11906 0.12199 0.12488 0.14641 0.14757 0.15225 0.15774 0.16940 0.16981 0.17349 0.18023 0.18186 0.19056 0.19178 0.19284 0.20004 0.21442 0.21659 0.22546 0.23184 0.23800 0.24100 0.24661 0.25132 0.25435 0.25891 0.26793 0.27193 0.27986 0.28757 0.29762 0.29960 0.31704 0.32955 0.33188 0.33304 0.33734 0.34238 0.34471 0.35219 0.35354 0.35788 0.36207 0.37537 0.37935 0.38400 0.38696 0.39041 0.39652 0.39807 0.40325 0.41403 0.42007 0.42244 0.42484 0.42926 0.42979 0.43562 0.43982 0.44634 0.45365 0.45842 0.46941 0.47467 0.47816 0.48875 0.49254 0.49295 0.49839 0.50929 0.51022 0.51580 0.52052 0.52342 0.52585 0.52956 0.53300 0.54129 0.54782 0.55443 0.56176 0.56602 0.57330 0.57549 0.57712 0.58434 0.59040 0.59428 0.59689 0.59986 0.60621 0.61005 0.61521 0.62013 0.62646 0.63324 0.63872 0.64711 0.65042 0.65730 0.66405 0.67455 0.68955 0.69546 0.70038 0.70407 0.70914 0.71142 0.72372 0.73072 0.73307 0.74295 0.74835 0.75339 0.76237 0.76627 0.76971 0.78096 0.78636 0.79257 0.79657 0.80256 0.80831 0.81554 0.82112 0.83106 0.83199 0.84012 0.85911 0.86312 0.87029 0.87962 0.88095 0.89026 0.89486 0.90461 0.91270 0.91935 0.92729 0.93613 0.94597 0.95192 0.95698 0.96034 0.96667 0.97706 0.98900 0.99727 1.00124 1.00733 1.01376 1.02061 1.02442 1.03315 1.03785 1.05554 1.05874 1.06442 1.06893 1.07131 1.07828 1.08422 1.08987 1.09290 1.10534 1.11645 1.11938 1.13757 1.14900 1.15634 1.16439 1.16929 1.17884 1.18915 1.19677 1.20055 1.20715 1.21290 1.21768 1.23091 1.23718 1.24320 1.26078 1.26693 1.27258 1.27546 1.29325 1.29782 1.31245 1.31486 1.31903 1.32684 1.33328 1.33514 1.33876 1.34281 1.34963 1.35206 1.35794 1.36506 1.37224 1.37589 1.37984 1.38377 1.39579 1.40225 1.40541 1.41670 1.42216 1.43326 1.44314 1.44849 1.46494 1.46921 1.47232 1.48570 1.49037 1.50427 1.51017 1.51522 1.52052 1.53478 1.53857 1.54544 1.54993 1.55268 1.56255 1.57544 1.57599 1.58262 1.58448 1.58524 1.59578 1.60374 1.60760 1.61442 1.63152 1.64018 1.64130 1.65138 1.65396 1.67662 1.68148 1.68993 1.69151 1.70083 1.70736 1.71267 1.72265 1.73212 1.73846 1.76093 1.76778 1.77686 1.78289 1.78824 1.79554 1.80892 1.81725 1.82189 1.83739 1.84745 1.85196 1.85874 1.86049 1.86517 1.89820 1.90574 1.91496 1.92692 1.93345 1.94265 1.94644 1.96196 1.97385 1.99298 2.02181 2.03064 2.03324 2.04128 2.04288 2.06834 2.07570 2.07745 2.10011 2.10408 2.11039 2.12079 2.12176 2.15773 2.15912 2.16891 2.18081 2.19202 2.19752 2.21697 2.24002 2.25703 2.27488 2.29014 2.29499 2.30064 2.30758 2.32014 2.32783 2.33653 2.34366 2.37898 2.38289 2.38713 2.39197 2.40403 2.40685 2.41405 2.41720 2.44695 2.45590 2.47009 2.50322 2.50419 2.51989 2.52246 2.54887 2.55815 2.56531 2.58240 2.59536 2.60751 2.61355 2.61523 2.62777 2.63903 2.65034 2.66012 2.66718 2.67903 2.68981 2.70668 2.71366 2.71819 2.73228 2.73792 2.75023 2.75183 2.75506 2.75884 2.76278 2.76601 2.77094 2.78807 2.80426 2.80731 2.81403 2.81986 2.83447 2.84293 2.84870 2.86408 2.86872 2.88245 2.89237 2.89655 2.90800 2.92153 2.92803 2.94192 2.94667 2.95325 2.95652 2.96431 2.96946 2.97328 2.98152 2.99724 3.00179 3.00776 3.00854 3.01483 3.01806 3.02469 3.02855 3.03461 3.04302 3.04561 3.05319 3.06087 3.07124 3.07347 3.07719 3.09139 3.09197 3.09976 3.11152 3.12388 3.13442 3.14249 3.14435 3.15533 3.15582 3.15930 3.16176 3.17397 3.17691 3.18509 3.19429 3.20370 3.20675 3.21478 3.21803 3.22740 3.23266 3.24363 3.24879 3.25382 3.25943 3.26203 3.27299 3.27615 3.28782 3.29851 3.30791 3.31177 3.31525 3.33161 3.34581 3.35044 3.36147 3.36711 3.37396 3.37762 3.38862 3.39283 3.39807 3.40896 3.42794 3.43885 3.44238 3.44819 3.45672 3.45856 3.47189 3.47646 3.48780 3.48893 3.50658 3.50786 3.51990 3.52242 3.53222 3.53950 3.54302 3.54551 3.56533 3.56663 3.57562 3.58113 3.58631 3.59644 3.60095 3.60582 3.61127 3.61494 3.63478 3.64392 3.65609 3.67178 3.68155 3.68494 3.69311 3.71819 3.71971 3.73769 3.75068 3.76373 3.77574 3.78630 3.79882 3.80554 3.81132 3.81766 3.82197 3.82601 3.83097 3.83501 3.86579 3.86718 3.87524 3.88289 3.89108 3.91516 3.91635 3.92377 3.93551 3.93974 3.95086 3.95342 3.95640 3.96200 3.97052 3.97968 3.99928 4.01289 4.02856 4.03659 4.04701 4.05167 4.06369 4.06541 4.06829 4.08008 4.09177 4.09508 4.10333 4.11779 4.12068 4.13316 4.13634 4.14948 4.15583 4.15750 4.16251 4.18860 4.20135 4.20439 4.21468 4.23360 4.24004 4.24783 4.25133 4.25528 4.27127 4.27734 4.28920 4.29112 4.29611 4.29828 4.31549 4.31866 4.32806 4.34366 4.35964 4.37480 4.38457 4.40117 4.40876 4.41266 4.42617 4.43441 4.43976 4.46225 4.47016 4.48345 4.49434 4.50471 4.51796 4.52915 4.54470 4.55708 4.58729 4.61401 4.63187 4.65291 4.65527 4.66427 4.67075 4.67473 4.68696 4.68761 4.69418 4.70317 4.71871 4.73510 4.74239 4.74890 4.75406 4.77538 4.78183 4.78415 4.79011 4.79375 4.80608 4.83177 4.83560 4.84686 4.89808 4.91124 4.91391 4.91976 4.92850 4.94478 4.95025 4.96654 4.98389 4.99854 5.00513 5.03552 5.04715 5.04978 5.05427 5.06559 5.07144 5.07395 5.08460 5.09400 5.09608 5.09810 5.12096 5.12846 5.13543 5.14259 5.14746 5.16161 5.19083 5.21128 5.22660 5.23036 5.23798 5.24171 5.24293 5.24959 5.27070 5.27853 5.28477 5.30142 5.31393 5.31787 5.33522 5.34789 5.35176 5.36242 5.36550 5.37480 5.37928 5.38511 5.38882 5.40815 5.40993 5.41509 5.42695 5.43296 5.47740 5.48327 5.49369 5.52200 5.52348 5.54267 5.55222 5.57303 5.59400 5.60520 5.62600 5.63710 5.65062 5.66688 5.67547 5.68134 5.69755 5.70011 5.71703 5.73457 5.73941 5.74167 5.74860 5.75225 5.76011 5.78116 5.78903 5.79708 5.80023 5.80964 5.81464 5.82325 5.84046 5.85694 5.87992 5.89633 5.91629 5.95294 5.99342 6.00276 6.07413 6.08047 6.09641 6.16427 6.20171 6.20278 6.22786 6.25721 6.26025 6.33047 6.45134 6.45692 6.52907 6.71427 6.75975 6.86125 6.89668 6.92507 7.00936 7.18199 7.24248 16.15961 22.96923 23.08441 23.10808 23.38378 23.48502 23.59359 23.65296 23.67453 23.71645 23.72644 23.73345 32.21164 32.22500 32.51625 32.73623 32.91827 32.98674 33.06303 44.10777 -19.24320 -14.57067 -14.57036 -14.44105 -14.44072 -14.43813 -14.43736 -14.43524 -10.41628 -10.40074 -10.40001 -10.38102 -10.38092 -10.37992 -10.32429 -10.32348 -10.31726 -10.30797 -10.30602 -6.87365 -1.22339 -1.14222 -1.08580 -1.05496 -1.03547 -1.02129 -1.00128 -0.99133 -0.94236 -0.83014 -0.82298 -0.81501 -0.80993 -0.80030 -0.78676 -0.74116 -0.72757 -0.69318 -0.65616 -0.63259 -0.62478 -0.62006 -0.60375 -0.59621 -0.57244 -0.56625 -0.56574 -0.56565 -0.53587 -0.53574 -0.51097 -0.49000 -0.48440 -0.47586 -0.47202 -0.45917 -0.45583 -0.45516 -0.45496 -0.45415 -0.43482 -0.42530 -0.42473 -0.41946 -0.41542 -0.39577 -0.39355 -0.38977 -0.32264 -0.30101 -0.08322 -0.00476 0.00220 0.02976 0.06005 0.08116 0.08790 0.09319 0.09809 0.11053 0.11706 0.11883 0.12182 0.12500 0.14654 0.15009 0.15362 0.16010 0.16982 0.17178 0.17477 0.18069 0.18728 0.19189 0.19457 0.19670 0.20123 0.21464 0.21727 0.22707 0.23384 0.23788 0.24178 0.24745 0.25373 0.25491 0.26453 0.26826 0.27536 0.28288 0.28774 0.29971 0.30177 0.31803 0.33007 0.33347 0.33460 0.33851 0.34375 0.34694 0.35239 0.35635 0.35898 0.36284 0.37622 0.38126 0.38450 0.38752 0.39158 0.39725 0.39972 0.40471 0.41534 0.42108 0.42307 0.42532 0.42983 0.43027 0.43636 0.44026 0.44661 0.45436 0.45944 0.47051 0.47648 0.47829 0.48925 0.49330 0.49480 0.49883 0.50956 0.51117 0.51607 0.52144 0.52426 0.52702 0.52990 0.53329 0.54199 0.54830 0.55465 0.56216 0.56737 0.57375 0.57647 0.57765 0.58547 0.59125 0.59488 0.59766 0.60113 0.60699 0.61069 0.61609 0.62099 0.62776 0.63379 0.64001 0.64742 0.65138 0.65836 0.66477 0.67507 0.69011 0.69710 0.70122 0.70456 0.70919 0.71205 0.72595 0.73240 0.73390 0.74348 0.75047 0.75437 0.76304 0.76701 0.77071 0.78142 0.78707 0.79319 0.79805 0.80389 0.80891 0.81697 0.82190 0.83246 0.83284 0.84105 0.86030 0.86442 0.87097 0.88032 0.88294 0.89154 0.89609 0.90487 0.91298 0.92388 0.92781 0.93782 0.94629 0.95337 0.95739 0.96174 0.96889 0.97755 0.99007 0.99770 1.00211 1.00849 1.01496 1.02268 1.02713 1.03382 1.03843 1.05614 1.05985 1.06495 1.06971 1.07209 1.07910 1.08486 1.09027 1.09372 1.10631 1.11729 1.12037 1.13824 1.14977 1.15848 1.16682 1.17108 1.18053 1.19007 1.19782 1.20212 1.20799 1.21508 1.21901 1.23122 1.23768 1.24376 1.26168 1.26919 1.27345 1.27578 1.29451 1.29855 1.31325 1.31600 1.31950 1.32743 1.33413 1.33655 1.33985 1.34441 1.35145 1.35344 1.35912 1.36603 1.37324 1.37663 1.38012 1.38473 1.39716 1.40331 1.40643 1.41770 1.42305 1.43496 1.44444 1.44920 1.46548 1.47018 1.47253 1.48621 1.49095 1.50506 1.51074 1.51636 1.52197 1.53609 1.53943 1.54680 1.55147 1.55332 1.56346 1.57597 1.57726 1.58340 1.58617 1.58695 1.59650 1.60509 1.60816 1.61523 1.63290 1.64289 1.64497 1.65374 1.65881 1.67845 1.68371 1.69144 1.69340 1.70225 1.70899 1.71387 1.72408 1.73466 1.74057 1.76180 1.76872 1.77819 1.78518 1.78887 1.79625 1.81149 1.81882 1.82352 1.84057 1.84922 1.85516 1.86031 1.86498 1.86836 1.90044 1.90649 1.91663 1.92905 1.93520 1.94426 1.94700 1.96369 1.97818 1.99627 2.02649 2.03499 2.03598 2.04592 2.04842 2.07111 2.07919 2.08072 2.10160 2.10538 2.11161 2.12203 2.12948 2.16105 2.16276 2.17435 2.18595 2.19456 2.20153 2.21951 2.24175 2.25967 2.27688 2.29201 2.29730 2.30292 2.31023 2.32409 2.33117 2.34214 2.34588 2.38109 2.38467 2.38865 2.39462 2.40643 2.41039 2.41918 2.42153 2.45247 2.45916 2.47242 2.50624 2.50871 2.52341 2.52651 2.55344 2.56149 2.56839 2.58321 2.59652 2.61021 2.61565 2.62116 2.62897 2.64217 2.65264 2.66163 2.66934 2.67981 2.69196 2.70807 2.71542 2.71864 2.73292 2.73671 2.75084 2.75303 2.75489 2.75968 2.76381 2.76745 2.77199 2.79006 2.80628 2.80825 2.81657 2.82413 2.83739 2.84591 2.85069 2.86580 2.87151 2.88304 2.89379 2.89691 2.90975 2.92217 2.92837 2.94378 2.94924 2.95567 2.95751 2.96606 2.97256 2.97542 2.98282 2.99819 3.00263 3.00883 3.00916 3.01588 3.01881 3.02542 3.03003 3.03616 3.04375 3.04666 3.05420 3.06126 3.07289 3.07513 3.07810 3.09204 3.09280 3.10003 3.11221 3.12417 3.13579 3.14284 3.14471 3.15558 3.15664 3.15994 3.16220 3.17439 3.17748 3.18610 3.19638 3.20584 3.20813 3.21742 3.22114 3.22910 3.23484 3.24743 3.25060 3.25475 3.26187 3.26503 3.27378 3.27774 3.28940 3.30187 3.30860 3.31215 3.31712 3.33241 3.34732 3.35250 3.36380 3.36801 3.37480 3.37867 3.39104 3.39383 3.39949 3.40968 3.43101 3.43963 3.44387 3.45048 3.45836 3.45973 3.47639 3.47826 3.48911 3.49217 3.50765 3.51037 3.52016 3.52282 3.53295 3.54024 3.54403 3.54703 3.56666 3.56829 3.57704 3.58260 3.58929 3.59948 3.60171 3.60686 3.61264 3.61531 3.63555 3.64474 3.65743 3.67220 3.68194 3.68627 3.69337 3.71876 3.72027 3.73832 3.75098 3.76445 3.77657 3.78696 3.79962 3.80681 3.81238 3.81854 3.82356 3.82692 3.83566 3.83853 3.86607 3.86789 3.87690 3.88361 3.89309 3.91555 3.91745 3.92406 3.93593 3.94108 3.95146 3.95421 3.95753 3.96248 3.97084 3.98001 3.99965 4.01310 4.02930 4.03856 4.05175 4.05565 4.06771 4.06954 4.07237 4.08241 4.09385 4.09712 4.10488 4.11816 4.12136 4.13331 4.13688 4.15057 4.15778 4.16012 4.16344 4.18898 4.20165 4.20469 4.21511 4.23375 4.24026 4.24809 4.25246 4.25546 4.27175 4.27776 4.28946 4.29134 4.29616 4.29850 4.31569 4.31924 4.32830 4.34372 4.36026 4.37557 4.38532 4.40166 4.40919 4.41307 4.42641 4.43458 4.44154 4.46240 4.47071 4.48565 4.49557 4.50721 4.51932 4.52994 4.54732 4.55873 4.59053 4.61779 4.63250 4.65552 4.65778 4.66697 4.67404 4.67705 4.68825 4.68944 4.69650 4.70641 4.71911 4.73573 4.74248 4.74994 4.75432 4.77665 4.78395 4.78535 4.79071 4.79521 4.80785 4.83261 4.83672 4.84733 4.89853 4.91295 4.91526 4.92085 4.93009 4.94548 4.95129 4.96736 4.98484 4.99942 5.00610 5.03520 5.04724 5.05030 5.05503 5.06552 5.07149 5.07411 5.08569 5.09382 5.09625 5.09943 5.12202 5.12910 5.13586 5.14279 5.14832 5.16204 5.19201 5.21131 5.22674 5.23073 5.24068 5.24322 5.25278 5.25414 5.27095 5.28499 5.30104 5.30171 5.31526 5.31897 5.33614 5.34983 5.35312 5.36445 5.36684 5.37644 5.38377 5.38723 5.38988 5.40847 5.41033 5.41656 5.42793 5.43419 5.47766 5.48379 5.49532 5.52287 5.52447 5.54375 5.55258 5.57325 5.59492 5.60561 5.62637 5.63806 5.65137 5.66731 5.67628 5.68179 5.69769 5.71284 5.71732 5.73555 5.74063 5.74270 5.74953 5.75329 5.76123 5.78158 5.78920 5.79731 5.80075 5.81192 5.81588 5.82506 5.84052 5.85732 5.88028 5.89674 5.91664 5.95297 5.99974 6.00355 6.07568 6.08139 6.09713 6.16619 6.20186 6.22290 6.22909 6.25841 6.26179 6.33137 6.45180 6.48542 6.53911 6.73965 6.76031 6.86185 6.92146 6.92947 7.01015 7.19453 7.24762 16.16422 22.96932 23.08850 23.10927 23.38526 23.48449 23.59375 23.65230 23.67403 23.71644 23.72644 23.73347 32.21317 32.22652 32.51530 32.73570 32.91830 32.98750 33.06335 44.11568 2-A. -15.2490 -3.2147 -2.0836 15.7229 -119.4776 -128.7896 -121.5423 12.1177 7.1674 10.9166 3.7923 -5.5198 1.7275 12.1177 7.1674 10.9166 -254.9710 -25.8652 -0.3073 -99.8355 -24.6423 -44.6538 -43.2326 -8.9524 -0.8675 60.2865 -4052.3877 -2351.6499 -1434.4801 200.3890 77.0533 144.1671 129.7942 44.4091 49.9639 -1153.9641 -945.1360 -746.8666 139.1573 3.1555 7.1549 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-910.3369691 S2=0.778173 S2-1=0. S2A=0.750572 RMSD=7.349e-09 Dipole=5.9201271,-1.1703461,1.3591105 Quadrupole=1.9284163,-6.1381997,4.2097835,-7.7728302,6.3939752,-7.6023929 PG=C01[X(C11H13B1N7O1)] 0 1.5813364983 -0.9699092291 1.0984417543 0 3.6206690508 -1.8802131233 1.0730901231 0 3.7118432721 -0.672407754 1.6987036458 0 4.3796420758 -2.6255360935 0.8582972594 0 4.5657440397 -0.1628075581 2.1332063023 0 2.2998033521 -2.034126251 0.7211677885 0 1.8707854386 -2.8084374895 0.2206965579 0 2.4430671118 -0.1423031325 1.7016367585 0 2.1414008237 0.7592236111 2.0627788464 0 -1.8741974008 -1.4196639224 -0.217085323 0 -1.6874327959 0.7964222236 0.8898579241 0 -2.5348317247 -0.1390834333 0.1187145287 0 0.0567720428 -0.7054156145 0.81288706 0 -3.6876745417 0.1245416288 -0.213971256 0 2.6196806135 0.098725305 -1.2107852142 0 1.6372903774 1.7685798472 -2.1281474024 0 1.5202002585 2.6304579923 -0.97637405 0 1.2677841193 2.0850628706 -0.0391918839 0 2.4626311068 3.1779438669 -0.817114896 0 0.7258062715 3.3743898465 -1.1380555239 0 2.7371337936 0.8475742941 -2.0323232139 0 3.6782088347 1.391053513 -1.8537334052 0 2.8479726345 0.2842738159 -2.9717099701 0 0.3957595914 1.1213480457 -2.4803477634 0 0.5014453819 0.5902371384 -3.4385791794 0 0.0565691417 0.3789982295 -1.722918611 0 -0.4028792556 1.8687281511 -2.5963261204 0 -0.644601524 -1.7156348401 0.097794491 0 -0.4572245591 0.5510793378 1.240463208 0 -2.2883420056 2.069236184 1.2472777622 0 -2.6726525928 -2.3824668545 -0.9551708342 0 -3.2729767945 -3.1760204314 -1.5448320231 0 -2.7235586358 3.0991528255 1.5434596598