Gaussian 09 GINC-KIMIK2035 CBGUSER 000093911 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.02779999999984 0 1 AuxInfo=1/0/N:10,11,12,13,5,6,7,8,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28BrONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28063.inp" -scrdir="/scratch/" chk=000093911.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093911 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 4 24 7 8 23 5 6 9 7 15 16 8 17 18 19 20 21 22 10 11 12 25 13 26 14 27 14 28 1.8899 1.4373 0.9689 1.4615 1.461 1.0203 1.5454 1.5447 1.5282 1.5314 1.0976 1.0981 1.532 1.0985 1.0966 1.096 1.0956 1.0958 1.0962 1.3942 1.3942 1.3947 1.0843 1.3949 1.0861 1.395 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 8 2 2 2 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 3 3 3 5 5 19 3 3 3 6 6 21 4 4 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 23 23 5 6 9 6 9 9 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 110.322 111.352 108.8844 108.8673 106.8932 107.6782 107.6216 108.2722 115.3795 110.6782 112.2019 110.3151 110.6108 107.5695 108.1673 107.8188 112.3858 109.8853 111.1006 109.3248 106.9808 106.9772 111.0695 108.4401 110.5169 108.9158 111.7995 105.8997 111.7983 110.2736 108.4111 111.5213 108.833 105.7649 119.9637 119.9442 120.0921 119.9627 122.9295 117.107 119.9503 121.327 118.7171 119.9975 119.1256 120.8768 120.0031 119.0839 120.9127 120.0082 119.9975 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 24 24 24 8 8 8 23 23 23 7 7 7 23 23 23 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 5 5 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 11 11 4 4 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 9 5 19 20 5 19 20 6 21 22 6 21 22 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 11 10 11 10 11 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 12 -61.3847 54.7643 174.1117 -59.1459 -178.7934 65.5409 60.8996 -58.7479 -174.4135 58.3662 -66.3089 178.3367 -61.6894 173.6354 58.281 63.6786 -56.2391 -175.4386 -52.0743 -171.992 68.8085 -176.7012 63.3812 -55.8183 -64.222 173.802 55.6121 51.0187 -70.9573 170.8528 178.3968 56.4208 -61.7692 119.221 -60.8586 0.002 179.9225 -123.3631 56.5574 57.0918 176.4552 -66.8679 178.596 -62.0406 54.6363 -65.19 54.1734 170.8503 -55.2217 68.7557 -174.9444 67.0721 -168.9505 -52.6506 -177.4213 -53.4438 62.8561 179.9201 -0.4254 -0.0002 179.6542 -179.9251 0.951 -0.0047 -179.1286 0.0026 179.9294 -179.6716 0.2552 0.0073 -179.8138 179.154 -0.6672 -179.9843 -0.0001 0.0902 -179.9256 179.9794 -0.0049 -0.2028 179.8129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30949 LenC2= 5918 LenP2D= 20305. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 6.70D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00538 0.00618 0.00682 0.01141 0.01812 0.01950 0.02008 0.02156 0.02157 0.02159 0.02160 0.02162 0.02179 0.02240 0.02379 0.03639 0.04050 0.04149 0.04776 0.04966 0.05140 0.05775 0.05828 0.07098 0.07306 0.08118 0.08140 0.08589 0.08848 0.09505 0.09747 0.09991 0.12256 0.12692 0.13963 0.15430 0.15959 0.15997 0.16029 0.16498 0.16841 0.17438 0.18933 0.21262 0.22037 0.22791 0.24724 0.24970 0.25040 0.27168 0.28006 0.28454 0.30058 0.32653 0.33860 0.33878 0.33961 0.34020 0.34080 0.34117 0.34191 0.34323 0.35026 0.35165 0.35307 0.35516 0.35841 0.36240 0.39141 0.42375 0.43250 0.44206 0.46307 0.46683 0.47041 0.48356 0.53613 RFO step: Lambda=-3.41575741D-07. 1 2 3 0.00250956 0.00000342 0.00000000 0.00000302 0.00000167 0.00000167 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 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 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 3.71970 2.80525 1.87032 2.79895 2.79964 1.94446 2.94968 2.94630 2.89596 2.93785 2.09070 2.09260 2.93933 2.09206 2.09082 2.08748 2.09897 2.09990 2.08743 2.68044 2.67532 2.66836 2.07210 2.67202 2.06397 2.66404 2.06684 2.66104 2.06714 1.89533 1.96730 1.95508 1.95411 1.90569 1.90638 1.84541 1.91867 1.93642 1.94941 1.94929 1.89344 1.90573 1.93224 1.90491 1.87665 1.94925 1.90753 1.89458 1.90276 1.93170 1.87650 1.98853 1.89898 1.88427 1.91912 1.91699 1.85058 1.98906 1.88404 1.89986 1.91797 1.91832 1.84907 2.09933 2.11448 2.06930 2.11609 2.10347 2.06363 2.11199 2.07186 2.09933 2.07361 2.10428 2.10529 2.07786 2.10089 2.10444 2.08026 2.08540 2.11752 -1.07720 1.02141 3.12156 -0.91316 -3.06109 1.22112 1.30949 -0.83843 -2.83941 0.91257 -1.22316 3.06049 -1.31059 2.83686 0.83733 1.18900 -0.94538 -2.98578 -0.90205 -3.03643 1.20635 -3.06704 1.08177 -0.95864 -1.18946 2.98684 0.94498 0.90117 -1.20572 3.03561 3.05859 0.95170 -1.09015 -3.11861 0.03673 1.10054 -2.02732 -1.04682 2.10851 0.92169 3.05861 -1.19451 3.03366 -1.11261 0.91746 -1.18719 0.94972 2.97980 -0.92072 1.19627 -3.05856 1.18894 -2.97725 -0.94889 -3.03373 -0.91673 1.11162 -3.12849 0.01194 -0.00029 3.14014 3.12682 -0.01509 -0.00126 3.14001 0.00187 -3.14130 -3.13859 0.00142 0.00120 -3.13965 -3.14008 0.00226 3.13896 -0.00194 -0.00106 3.14122 -3.14046 0.00044 0.00038 3.14128 -0.00002 0.00005 -0.00004 0.00014 0.00016 0.00006 0.00000 0.00007 0.00001 -0.00008 -0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00000 -0.00004 0.00001 0.00006 -0.00002 -0.00002 -0.00002 -0.00006 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00008 0.00005 0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00006 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00000 0.00000 0.00003 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00012 0.00014 0.00009 0.00035 0.00028 0.00014 0.00015 -0.00038 -0.00004 -0.00021 -0.00004 -0.00001 -0.00008 0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00004 -0.00007 0.00008 -0.00002 0.00003 -0.00004 0.00001 -0.00006 -0.00002 -0.00002 -0.00003 -0.00038 -0.00030 -0.00040 -0.00040 0.00016 -0.00007 -0.00006 -0.00001 -0.00036 0.00035 -0.00002 0.00007 -0.00039 0.00012 0.00012 0.00010 0.00001 0.00003 0.00009 -0.00002 -0.00011 0.00000 0.00005 -0.00007 -0.00031 0.00023 0.00000 0.00010 0.00009 -0.00021 -0.00009 0.00006 0.00006 0.00009 0.00042 -0.00034 -0.00007 0.00002 0.00002 -0.00004 0.00010 0.00005 -0.00015 -0.00003 0.00003 0.00000 -0.00014 0.00006 0.00008 -0.00008 -0.00003 0.00012 0.00078 0.00082 0.00116 -0.00002 -0.00030 -0.00022 -0.00117 -0.00145 -0.00137 0.00000 0.00002 0.00007 0.00115 0.00117 0.00122 -0.00012 -0.00030 -0.00024 -0.00013 -0.00031 -0.00025 -0.00031 -0.00049 -0.00044 -0.00005 -0.00006 -0.00013 0.00010 0.00009 0.00002 -0.00013 -0.00014 -0.00021 0.00276 0.00300 0.00281 0.00305 0.00283 0.00307 0.00014 0.00026 0.00052 0.00030 0.00042 0.00068 0.00057 0.00068 0.00094 -0.00018 -0.00035 -0.00017 -0.00014 -0.00032 -0.00014 -0.00022 -0.00039 -0.00021 0.00036 0.00041 0.00012 0.00017 -0.00044 -0.00054 -0.00021 -0.00031 0.00005 0.00004 0.00001 0.00000 0.00012 0.00010 0.00022 0.00020 -0.00011 -0.00015 -0.00010 -0.00014 0.00003 0.00006 0.00005 0.00008 -0.00009 0.00013 -0.00007 0.00040 0.00051 0.00018 0.00001 0.00031 0.00010 -0.00032 -0.00002 0.00000 -0.00012 -0.00006 0.00001 -0.00003 -0.00003 -0.00018 0.00002 -0.00006 0.00002 0.00015 -0.00006 -0.00003 -0.00005 -0.00014 0.00000 0.00006 0.00001 0.00024 -0.00041 -0.00073 -0.00070 -0.00050 -0.00008 0.00001 0.00025 -0.00001 0.00029 0.00030 0.00009 0.00007 -0.00012 -0.00010 -0.00026 0.00029 0.00009 0.00006 -0.00032 0.00009 -0.00024 -0.00017 -0.00039 0.00013 0.00003 0.00052 -0.00013 0.00009 -0.00013 -0.00014 0.00005 0.00013 0.00000 -0.00024 0.00016 0.00007 -0.00002 0.00021 -0.00019 -0.00013 -0.00017 0.00029 0.00000 -0.00006 0.00006 0.00013 -0.00002 -0.00011 0.00006 -0.00001 -0.00005 0.00281 0.00276 0.00308 -0.00088 -0.00051 -0.00023 -0.00278 -0.00241 -0.00213 0.00049 0.00046 0.00061 0.00240 0.00237 0.00252 0.00056 0.00045 0.00067 0.00081 0.00070 0.00093 0.00026 0.00015 0.00038 -0.00081 -0.00066 -0.00046 -0.00133 -0.00118 -0.00097 -0.00095 -0.00080 -0.00060 0.00042 0.00079 0.00102 0.00139 0.00049 0.00086 0.00037 -0.00023 -0.00006 0.00062 0.00001 0.00018 0.00016 -0.00045 -0.00028 0.00059 0.00051 0.00061 0.00067 0.00060 0.00070 0.00024 0.00017 0.00027 0.00010 0.00001 -0.00025 -0.00035 0.00000 0.00005 0.00036 0.00042 -0.00002 0.00002 0.00007 0.00011 -0.00019 -0.00014 -0.00024 -0.00020 -0.00001 0.00021 -0.00005 0.00016 0.00011 -0.00010 0.00006 -0.00015 0.00003 0.00027 0.00002 0.00074 0.00079 0.00032 0.00016 -0.00007 0.00006 -0.00053 -0.00005 -0.00001 -0.00021 -0.00004 -0.00001 -0.00006 -0.00001 -0.00017 -0.00002 -0.00013 0.00010 0.00013 -0.00002 -0.00007 -0.00004 -0.00021 -0.00003 0.00003 -0.00003 -0.00015 -0.00071 -0.00114 -0.00110 -0.00035 -0.00015 -0.00006 0.00024 -0.00037 0.00064 0.00028 0.00016 -0.00032 0.00000 0.00001 -0.00016 0.00030 0.00012 0.00015 -0.00033 -0.00002 -0.00024 -0.00013 -0.00046 -0.00018 0.00026 0.00052 -0.00002 0.00017 -0.00034 -0.00023 0.00011 0.00019 0.00009 0.00017 -0.00018 0.00000 0.00001 0.00022 -0.00023 -0.00002 -0.00012 0.00014 -0.00003 -0.00003 0.00006 -0.00002 0.00004 -0.00003 -0.00002 -0.00004 0.00007 0.00359 0.00359 0.00423 -0.00091 -0.00081 -0.00046 -0.00395 -0.00385 -0.00350 0.00049 0.00049 0.00068 0.00354 0.00354 0.00374 0.00044 0.00015 0.00043 0.00069 0.00039 0.00067 -0.00005 -0.00034 -0.00006 -0.00086 -0.00072 -0.00059 -0.00123 -0.00109 -0.00095 -0.00108 -0.00094 -0.00080 0.00319 0.00379 0.00383 0.00443 0.00332 0.00393 0.00052 0.00003 0.00045 0.00091 0.00043 0.00085 0.00073 0.00024 0.00066 0.00041 0.00016 0.00044 0.00053 0.00028 0.00056 0.00002 -0.00022 0.00005 0.00046 0.00041 -0.00013 -0.00018 -0.00045 -0.00049 0.00015 0.00011 0.00003 0.00007 0.00007 0.00011 -0.00006 -0.00004 -0.00002 0.00000 -0.00012 0.00006 -0.00016 0.00002 0.00014 -0.00004 0.00011 -0.00007 3.71974 2.80552 1.87034 2.79970 2.80043 1.94478 2.94984 2.94623 2.89602 2.93731 2.09064 2.09259 2.93912 2.09202 2.09081 2.08742 2.09896 2.09973 2.08741 2.68031 2.67542 2.66849 2.07208 2.67195 2.06393 2.66384 2.06682 2.66107 2.06711 1.89518 1.96659 1.95394 1.95301 1.90534 1.90623 1.84535 1.91891 1.93605 1.95005 1.94957 1.89361 1.90541 1.93224 1.90492 1.87649 1.94955 1.90765 1.89473 1.90243 1.93168 1.87626 1.98841 1.89853 1.88409 1.91938 1.91751 1.85055 1.98924 1.88370 1.89963 1.91807 1.91851 1.84916 2.09951 2.11430 2.06930 2.11609 2.10369 2.06340 2.11197 2.07174 2.09948 2.07358 2.10426 2.10535 2.07784 2.10093 2.10441 2.08024 2.08535 2.11759 -1.07362 1.02500 3.12579 -0.91407 -3.06190 1.22067 1.30554 -0.84229 -2.84291 0.91306 -1.22267 3.06117 -1.30705 2.84041 0.84106 1.18944 -0.94523 -2.98536 -0.90136 -3.03604 1.20702 -3.06708 1.08143 -0.95870 -1.19032 2.98612 0.94440 0.89994 -1.20680 3.03466 3.05751 0.95077 -1.09096 -3.11542 0.04052 1.10436 -2.02288 -1.04350 2.11244 0.92221 3.05863 -1.19405 3.03457 -1.11219 0.91831 -1.18646 0.94996 2.98046 -0.92032 1.19643 -3.05812 1.18947 -2.97696 -0.94833 -3.03371 -0.91695 1.11168 -3.12803 0.01236 -0.00042 3.13997 3.12637 -0.01558 -0.00112 3.14012 0.00189 -3.14123 -3.13852 0.00154 0.00113 -3.13969 -3.14010 0.00227 3.13884 -0.00188 -0.00121 3.14124 -3.14033 0.00040 0.00049 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000028 0.009328 0.002510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.067935e-07 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 4 24 7 8 23 5 6 9 7 15 16 8 17 18 19 20 21 22 10 11 12 25 13 26 14 27 14 28 1.9684 1.4845 0.9897 1.4811 1.4815 1.029 1.5609 1.5591 1.5325 1.5546 1.1063 1.1074 1.5554 1.1071 1.1064 1.1046 1.1107 1.1112 1.1046 1.4184 1.4157 1.412 1.0965 1.414 1.0922 1.4097 1.0937 1.4082 1.0939 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 7 7 8 2 2 2 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 3 3 3 5 5 19 3 3 3 6 6 21 4 4 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 23 23 5 6 9 6 9 9 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 108.5942 112.7183 112.0178 111.9624 109.1879 109.2275 105.7342 109.9317 110.9487 111.693 111.686 108.4864 109.1904 110.7092 109.1433 107.5243 111.6837 109.2933 108.5512 109.0203 110.678 107.5157 113.9344 108.8037 107.9607 109.9573 109.8353 106.0302 113.965 107.9476 108.854 109.8914 109.9115 105.9439 120.283 121.1506 118.5619 121.2428 120.5197 118.2375 121.0082 118.7089 120.2829 118.8093 120.5664 120.6243 119.0526 120.3721 120.5753 119.1903 119.4845 121.3251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 24 24 24 8 8 8 23 23 23 7 7 7 23 23 23 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 5 5 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 11 11 4 4 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 9 5 19 20 5 19 20 6 21 22 6 21 22 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 11 10 11 10 11 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 -61.7192 58.5226 178.852 -52.3204 -175.3873 69.9653 75.0282 -48.0387 -162.6861 52.2864 -70.0818 175.3531 -75.0915 162.5403 47.9752 68.1247 -54.1661 -171.0728 -51.6836 -173.9745 69.1189 -175.7283 61.9808 -54.9258 -68.1509 171.1332 54.1435 51.6333 -69.0826 173.9278 175.2445 54.5286 -62.4611 -178.6831 2.1042 63.0561 -116.1566 -59.9786 120.8088 52.8091 175.2452 -68.4401 173.8159 -63.7481 52.5667 -68.0209 54.4152 170.7299 -52.7535 68.5414 -175.2424 68.1215 -170.5836 -54.3674 -173.8197 -52.5248 63.6914 -179.2494 0.6842 -0.0166 179.917 179.1535 -0.8646 -0.0724 179.9095 0.1069 -179.9833 -179.8282 0.0816 0.0686 -179.8887 -179.9131 0.1297 179.8492 -0.1113 -0.0606 179.9789 -179.9354 0.0251 0.0218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:10,11,12,13,5,6,7,8,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28BrONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.782436 0.000000 8.927045 3.514589 0.000000 6.206524 1.437314 2.959836 0.000000 7.009519 2.396891 2.467870 1.545408 0.000000 6.903789 2.408418 2.478708 1.544718 2.504272 0.000000 8.498250 2.938210 1.461468 2.553854 1.531430 2.899853 0.000000 8.415061 2.961780 1.461020 2.556513 2.893269 1.532014 2.413572 0.000000 4.678349 2.393964 4.368030 1.528176 2.597705 2.527572 3.943204 3.900889 0.000000 4.161388 3.467609 5.040523 2.531240 2.893013 3.624915 4.415813 4.907252 1.394158 0.000000 4.161433 2.965731 5.307023 2.531001 3.887694 3.048626 5.083036 4.502433 1.394169 2.415882 0.000000 2.855615 4.625206 6.390599 3.815448 4.285763 4.775767 5.810060 6.165960 2.414809 1.394749 2.789770 0.000000 2.855388 4.261943 6.602982 3.815372 5.011349 4.354647 6.332173 5.849044 2.414829 2.789607 1.394934 2.416004 0.000000 1.889876 4.946039 7.066665 4.316648 5.171186 5.071516 6.637551 6.563952 2.788473 2.415936 2.416081 1.394968 1.394873 0.000000 6.955783 2.621558 3.392841 2.184232 1.097615 3.466031 2.136550 3.871785 2.890728 2.883714 4.205028 4.196480 5.194031 5.190656 0.000000 6.863310 3.359576 2.740535 2.188354 1.098107 2.820715 2.144711 3.321824 2.839102 2.782899 4.167745 4.092281 5.135537 5.105169 1.774334 0.000000 6.709342 3.361567 2.786252 2.178772 2.829343 1.098453 3.360020 2.160427 2.742096 3.564541 3.296244 4.609532 4.405461 4.959806 3.848541 2.705506 0.000000 6.796602 2.642864 3.393822 2.192806 3.469978 1.096616 3.868672 2.128602 2.802341 4.087102 2.790308 5.049586 4.071884 5.043489 4.322045 3.851169 1.764262 0.000000 9.108377 3.930058 2.085798 3.491155 2.152872 3.885469 1.096042 3.352299 4.739679 4.953017 5.981180 6.319035 7.153638 7.297493 2.464245 2.422029 4.165354 4.903838 0.000000 8.908985 2.698260 2.111523 2.881005 2.188995 3.345281 1.095576 2.720348 4.318215 4.926689 5.335364 6.303770 6.628197 7.040575 2.459421 3.069281 4.059036 4.123798 1.749149 0.000000 8.837617 2.739403 2.108293 2.895876 3.355662 2.186230 2.723114 1.095815 4.290040 5.410937 4.761354 6.666284 6.150846 6.979827 4.149687 4.040152 3.076757 2.438720 3.707584 2.571859 0.000000 8.968562 3.960208 2.085181 3.491482 3.872510 2.152455 3.352241 1.096228 4.674541 5.689362 5.112945 6.870068 6.401004 7.176429 4.900635 4.113059 2.430182 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21200 0.79160 0.94805 1.37666 1.35274 0.16322 0.53036 0.54330 0.00955 0.02919 0.02017 1.13227 0.85949 0.93910 0.91707 1.07267 1.30963 1.08814 0.27479 0.49913 0.34894 1.15935 0.83098 0.84368 0.70047 1.22216 0.90740 0.92769 0.47411 0.03870 0.06815 1.17442 0.81379 0.74035 0.52421 0.90132 0.88369 0.74498 0.07133 0.00351 -0.04445 1.17424 0.81410 0.72294 0.63084 0.87851 0.88310 0.92687 0.08232 0.14425 0.24728 1.17426 0.81411 0.72556 0.60800 0.87755 0.90683 0.90067 0.07488 0.21870 0.19679 1.17426 0.81417 0.72636 0.64350 0.87807 0.90223 0.87832 0.12081 0.21693 0.18322 1.17426 0.81421 0.72809 0.62994 0.87373 0.83601 0.94892 0.11237 0.09571 0.30821 1.17434 0.81381 0.75758 0.38056 0.90419 0.92726 0.78158 -0.15814 -0.29465 0.19986 1.17433 0.81396 0.75210 0.55606 0.92719 0.94457 0.77033 0.04429 0.19794 0.24364 1.17433 0.81397 0.75487 0.52660 0.92626 0.94704 0.76531 0.06163 0.17218 0.22129 1.17435 0.81400 0.75321 0.51478 0.92721 0.93093 0.77711 -0.01223 0.09093 0.22074 1.17435 0.81402 0.75358 0.51764 0.93087 0.92860 0.77531 -0.00603 0.09159 0.21812 1.17444 0.81399 0.74698 0.66430 0.78656 0.95716 0.82943 -0.06687 0.07999 0.26816 0.51473 0.25347 0.51746 0.28286 0.51626 0.25711 0.51700 0.25731 0.51986 0.23596 0.52069 0.26541 0.52112 0.26784 0.51961 0.23608 0.51376 0.24104 0.49933 0.17103 0.52202 0.21861 0.51804 0.22719 0.51735 0.23467 0.51694 0.23467 -2.0380 -0.3472 -1.3950 2.4940 -106.4365 -83.9334 -96.0012 0.3454 -0.8021 0.5938 -10.9795 11.5236 -0.5441 0.3454 -0.8021 0.5938 -89.6904 3.2860 2.7805 -38.4265 6.6455 19.8676 -57.4283 -0.7032 3.0035 1.3541 -5605.2951 -578.3784 -322.4234 8.1488 -32.4561 20.7771 7.8677 60.4296 0.0611 -895.2741 -888.1087 -159.8250 14.3200 18.6674 3.1266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:10,11,12,13,5,6,7,8,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28BrONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.890020 0.000000 9.076403 3.631521 0.000000 6.327882 1.484475 3.004689 0.000000 7.023065 2.482580 2.545392 1.560902 0.000000 7.060689 2.481714 2.546795 1.559115 2.554701 0.000000 8.552927 3.069988 1.481143 2.578122 1.554642 2.953282 0.000000 8.583320 3.069896 1.481504 2.577253 2.952392 1.555424 2.466481 0.000000 4.795548 2.405403 4.413295 1.532478 2.548601 2.558450 3.931755 3.938299 0.000000 4.247321 3.750396 4.895261 2.559827 3.143218 3.130287 4.561009 4.552539 1.418430 0.000000 4.252689 2.676637 5.572750 2.568526 3.621981 3.665591 4.960885 4.992379 1.415719 2.436469 0.000000 2.927225 4.865108 6.305145 3.866671 4.447645 4.453046 5.922756 5.926923 2.466461 1.412035 2.827902 0.000000 2.930177 4.087737 6.849207 3.872018 4.800075 4.847763 6.238409 6.274588 2.462937 2.822508 1.413971 2.456513 0.000000 1.968381 4.979202 7.141537 4.359536 5.117224 5.148826 6.626736 6.650827 2.827169 2.428945 2.432291 1.409750 1.408162 0.000000 6.881310 2.664997 3.489313 2.180722 1.106348 3.503911 2.203945 3.940733 2.790705 3.486681 3.527664 4.594988 4.625230 5.055265 0.000000 6.791634 3.431898 2.865426 2.190657 1.107356 2.860639 2.184547 3.389084 2.745290 2.796308 3.997853 4.056153 4.967340 4.973128 1.785508 0.000000 6.834963 3.431753 2.865726 2.190213 2.861316 1.107071 3.389925 2.183424 2.756708 2.782739 4.041557 4.064382 5.018199 5.009659 3.870076 2.724104 0.000000 6.948281 2.665042 3.490318 2.180051 3.504855 1.106412 3.941636 2.204286 2.808043 3.468689 3.605450 4.605706 4.711004 5.111457 4.327952 3.870037 1.785231 0.000000 9.129731 4.072532 2.113947 3.532114 2.193051 3.947326 1.104647 3.408034 4.731217 5.186688 5.775330 6.491078 6.974071 7.264579 2.567956 2.484855 4.201832 4.983855 0.000000 8.979625 2.810071 2.107632 2.893663 2.196017 3.399683 1.110729 2.781089 4.307985 5.198943 5.089871 6.528143 6.441008 7.042272 2.498679 3.099845 4.097129 4.201403 1.769633 0.000000 9.012658 2.812147 2.108139 2.895021 3.400980 2.197794 2.782190 1.111219 4.316537 5.192975 5.124892 6.534177 6.480642 7.068619 4.202774 4.098359 3.099828 2.499816 3.774241 2.636655 0.000000 9.177561 4.072081 2.114885 3.530604 3.946216 2.193133 3.408341 1.104621 4.739902 5.173313 5.820884 6.496866 7.028607 7.301364 4.982787 4.200538 2.482486 2.567169 4.214720 3.773802 1.769000 0.000000 9.153463 4.411046 1.028963 3.503222 2.909765 2.910931 2.096487 2.096156 4.722176 4.908244 6.012026 6.280420 7.183469 7.279504 3.904601 2.829509 2.829708 3.905264 2.368761 2.971922 2.971785 2.368723 0.000000 7.867829 0.989730 3.165842 2.029827 2.663293 2.637675 2.701599 2.677667 3.275918 4.532658 3.666004 5.739534 5.077454 5.943869 2.944522 3.696435 3.676832 2.905910 3.720370 2.188062 2.158337 3.690559 4.082322 0.000000 5.085878 4.184667 4.421149 2.774072 3.031582 2.984824 4.272208 4.240098 2.189511 1.096508 3.438208 2.158996 3.918820 3.414474 3.604042 2.377329 2.315185 3.538555 4.789784 5.093325 5.066294 4.740204 4.227347 4.798657 0.000000 5.109528 2.240986 5.643866 2.755933 3.841386 3.894611 4.974606 5.015204 2.163954 3.422461 1.092207 3.920067 2.179395 3.426629 3.650083 4.473230 4.523282 3.746568 5.842374 4.861627 4.908180 5.900818 6.246537 3.181315 4.338180 0.000000 3.028342 5.860606 6.886264 4.740972 5.162873 5.157373 6.589972 6.585929 3.457304 2.181932 3.921629 1.093726 3.446975 2.180486 5.363086 4.575048 4.570262 5.355742 7.059108 7.306092 7.304067 7.051957 6.709824 6.691853 2.487141 5.013792 0.000000 3.033202 4.693153 7.752244 4.748952 5.694514 5.753572 7.087106 7.133805 3.453084 3.916390 2.181737 3.447036 1.093883 2.178665 5.408904 5.957427 6.019271 5.516022 7.832508 7.167992 7.219504 7.903911 8.158129 5.665926 5.012681 2.517820 4.349840 0.000000 1.8208814 0.1773964 0.1728573 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30949 LenC2= 5905 LenP2D= 20211. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 7.78D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -569.884741161764 -569.953398812849 -0.068657651085 -570.139347383862 -0.185948571013 -570.142777878565 -0.003430494703 -570.148394061526 -0.005616182960 -570.148751944033 -0.000357882508 -570.148806586396 -0.000054642363 -570.148807682714 -0.000001096318 -570.148807812621 -0.000000129906 -570.148807832565 -0.000000019945 -570.148807836213 -0.000000003648 -570.148807836398 -0.000000000185 -570.148807836401 -0.000000000003 -570.148807836 13 5.592794645803e+02 -3.058963092712e+03 1.061063674932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 939524096 MDV= 836233985 LenX= 836233985 LenY= 836204983 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.01826284e-01 -1.36594612e-01 -5.48826180e-01 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 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027217810 -0.000875842 -0.002884911 0.023380027 0.011127159 0.029514813 -0.018355414 0.002261851 0.003002801 -0.007538165 -0.003558872 -0.015440141 0.007880990 -0.007972883 0.003377450 0.003093790 0.008579045 -0.005177927 0.001293277 -0.007865977 -0.006277473 0.000192854 0.002213046 -0.010459022 -0.029831978 -0.007313780 0.004480997 0.005509667 -0.005436666 -0.001547725 0.002435449 0.006652446 0.001136495 0.007595424 -0.011419380 -0.002772701 0.005167343 0.013571577 0.001619190 -0.012016351 -0.001148918 0.000853673 0.007046146 -0.002677949 0.004235416 0.001298740 -0.002926798 -0.005742134 0.001392057 -0.002141134 -0.005577554 0.008133962 0.004452455 0.002251219 -0.002899422 -0.005615277 0.000719332 -0.002969407 0.004502045 0.006365203 -0.003339860 0.001645996 0.007795146 -0.002627936 0.004748417 -0.003452251 -0.003123339 -0.003851981 -0.009981664 -0.017872496 0.002794448 0.002310596 -0.005878363 -0.002923603 0.000574247 -0.003968786 0.003490171 0.001803262 0.004288192 -0.003756028 -0.000894587 0.004495789 0.003446433 0.000168251 0.029831978 0.008533788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.165170485941 -570.165234838752 -0.000064352811 -570.165232441910 0.000002396842 -570.165236164876 -0.000003722966 -570.165236200029 -0.000000035153 -570.165236234525 -0.000000034496 -570.165236235029 -0.000000000504 -570.165236235165 -0.000000000135 -570.165236235182 -0.000000000017 -570.165236235 9 5.584129175120e+02 -3.034196487531e+03 1.049280351118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 939524096 MDV= 836233985 LenX= 836233985 LenY= 836204983 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765793 -13.989241 -9.973213 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1.207242 2.041064 1.214487 1.748723 1.410433 1.461481 1.420771 1.464938 0.300651 0.308623 0.601715 1.002877 1.273919 1.571785 1.321051 1.534352 1.172592 1.330684 1.263251 1.221805 1.307602 1.473732 1.260215 1.501088 1.267349 1.446019 1.391476 1.126510 1.287547 1.086085 1.065965 1.404739 1.525757 1.733071 1.312747 1.244174 1.965407 1.683060 1.426825 1.388412 1.558031 1.576981 1.544681 1.665188 1.681817 1.589302 1.430950 1.677024 1.819531 2.344179 1.706878 1.841677 2.104519 1.861954 1.826148 1.688479 1.701839 1.973593 2.178576 1.546605 2.219481 1.725157 1.918954 1.692592 1.826882 2.021463 2.013117 2.127152 2.755533 1.920546 2.861828 2.343076 2.388329 1.866326 2.201397 1.967460 2.413298 2.774369 2.187336 2.532389 2.585384 2.719812 2.953260 3.007407 2.842283 3.058133 2.979687 3.030391 3.164134 2.923889 2.955516 2.994207 2.901167 2.545506 2.701836 2.659519 2.615395 2.892002 2.652831 2.801428 2.704750 2.747247 3.084350 2.822288 2.843282 3.102220 3.537496 5.121090 3.362085 57.405870 57.409543 57.399794 57.408015 57.413078 57.396786 57.388381 57.388872 57.387560 57.397329 57.383034 80.073565 105.844672 5.584129175120D+02 PT2292.800S 2017-06-29T20:42:29.000+02:00 Mulliken charges: 1 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 Br O N C C C C C C C C C C C H H H H H H H H H H H H H H 0.023161 -0.441236 -0.172700 0.186868 -0.504468 -0.497343 -0.537869 -0.521464 0.513601 -0.424404 -0.363473 -0.191020 -0.198063 -0.254143 0.231800 0.199684 0.226632 0.225690 0.244176 0.213899 0.211039 0.244302 0.245199 0.329634 0.259366 0.254769 0.247975 0.248386 0.00000 -9.93124 -9.92144 -9.92070 -9.91829 -9.91788 -9.90940 -9.90341 -9.90276 -0.93723 -0.83613 -0.79881 -0.75214 -0.71674 -0.69270 -0.68694 -0.66388 -0.59120 -0.57759 -0.56329 -0.53760 -0.51441 -0.47739 -0.46091 -0.42624 -0.41840 -0.41126 -0.40300 -0.39656 -0.39541 -0.39229 -0.38291 -0.35216 -0.34578 -0.34041 -0.32315 -0.32056 -0.31685 -0.30691 -0.30490 -0.28048 -0.26998 -0.25138 -0.23684 -0.22863 -0.21247 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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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76579 -13.98924 -9.97321 -9.96074 -9.93204 -9.93124 -9.92144 -9.92070 -9.91829 -9.91788 -9.90940 -9.90341 -9.90276 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-0.36237 -0.80863 0.02550 -1.86769 1.10513 -0.48977 0.29494 0.18302 0.02168 0.81292 -0.52988 -0.03958 -0.06799 0.48746 -1.17699 -0.23497 -0.08926 -1.79404 0.09054 0.14323 1.80170 -0.44430 2.05266 1.00793 -0.05065 1.34397 -0.03396 -0.12161 0.55147 -0.05655 -0.34678 0.17854 -0.17445 -0.10645 0.03640 -1.42270 -0.82866 -0.09289 -0.77875 -0.47722 1.34643 0.98133 0.00860 -0.83350 1.96555 -0.04680 0.37142 -0.21725 0.11876 -1.58727 -2.58655 -0.56640 1.30750 -0.36413 2.17098 1.11006 0.40371 -0.76877 -0.06838 -0.06856 -0.08269 0.12160 -0.00378 -0.05583 -0.00333 0.00471 -0.06587 0.04242 0.10150 0.00079 0.00121 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21377 0.78221 0.93885 1.35858 1.36284 0.18352 0.55101 0.54977 0.00960 0.02555 0.02693 1.13234 0.85942 0.94169 0.93530 1.06022 1.20424 1.17311 0.29948 0.44845 0.43126 1.15936 0.83103 0.83974 0.71044 1.20174 0.91757 0.92352 0.48234 0.07414 0.07926 1.17450 0.81381 0.73758 0.56456 0.89575 0.81015 0.79103 0.04960 -0.00790 -0.01082 1.17431 0.81415 0.72448 0.62472 0.86898 0.86519 0.92632 0.06898 0.12277 0.26081 1.17430 0.81416 0.72426 0.62567 0.86911 0.92311 0.86950 0.06928 0.25568 0.12971 1.17432 0.81426 0.72788 0.64130 0.86710 0.93049 0.83165 0.11614 0.27291 0.11313 1.17433 0.81426 0.72765 0.64212 0.86641 0.82465 0.93753 0.11625 0.10054 0.28536 1.17439 0.81385 0.75390 0.43454 0.89941 0.83164 0.85620 -0.18139 0.03556 -0.03779 1.17437 0.81401 0.75139 0.53716 0.91794 0.83669 0.86319 0.10115 0.20515 0.18937 1.17439 0.81400 0.75358 0.56829 0.90952 0.83455 0.86686 0.01341 0.23213 0.22902 1.17438 0.81406 0.75365 0.53060 0.91227 0.83979 0.86477 -0.03127 0.18647 0.16448 1.17439 0.81407 0.75438 0.52598 0.92695 0.83048 0.85685 0.01218 0.15000 0.12693 1.17454 0.81400 0.74917 0.66913 0.75076 0.87378 0.89521 -0.01725 0.17394 0.13649 0.50967 0.25447 0.51404 0.27972 0.51423 0.28126 0.50960 0.25395 0.51546 0.24775 0.51509 0.28158 0.51516 0.28356 0.51544 0.24724 0.50633 0.23953 0.48800 0.17472 0.51654 0.25568 0.50954 0.19087 0.51299 0.23923 0.51264 0.23872 Mulliken charges: 1 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 Br O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.002628 -0.485529 -0.219132 0.181740 -0.450705 -0.454776 -0.489191 -0.489094 0.419704 -0.390425 -0.395758 -0.209197 -0.172212 -0.219771 0.235852 0.206239 0.204513 0.236450 0.236787 0.203331 0.201276 0.237321 0.254143 0.337279 0.227776 0.299591 0.247773 0.248639 0.00000 -1.16759978e+00 -3.63793237e-01 -4.46949354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9677 -0.9247 -1.1360 3.3095 -106.9487 -90.6625 -89.2749 1.2175 1.5344 3.5695 -11.3201 4.9662 6.3538 1.2175 1.5344 3.5695 -118.1417 0.4382 4.1401 -53.6986 9.6007 12.3096 -50.3543 -1.4404 0.2702 7.5664 -5765.6063 -473.5435 -492.2410 34.2133 -14.2329 57.5854 -33.1514 16.3068 -26.0397 -914.4455 -907.8559 -145.6790 30.3518 2.4674 17.5269 0 -570.1652362 9.835E-9 6.684E-5 -8.4161812,3.6922761,4.7239052,0.9051607,1.1407888,2.6538084 C01 [X(C11H14Br1N1O1)] -1.1675998 -0.3637932 -0.4469494 @ -0.000018134 0.000019804 -0.000008981 -0.000080454 0.000064049 -0.000006057 -0.000272159 -0.000074604 -0.000003598 0.000102325 -0.000112013 -0.000100812 -0.000103250 0.000090188 0.000015447 -0.000084034 0.000026765 -0.000011806 0.000209590 -0.000031394 0.000185445 0.000140410 0.000146581 -0.000045154 0.000070177 0.000017044 0.000031042 -0.000155173 0.000018636 0.000015934 0.000060305 0.000062064 0.000047824 0.000104847 0.000021244 0.000037553 -0.000052706 0.000004899 -0.000039248 0.000007063 -0.000030714 -0.000070177 0.000000232 -0.000003838 0.000004911 0.000005748 -0.000020861 0.000040808 -0.000023449 0.000004807 -0.000003461 -0.000000500 -0.000020807 -0.000033661 -0.000015418 0.000020266 0.000017796 -0.000018523 -0.000015147 0.000006713 0.000013410 -0.000056381 -0.000041028 -0.000033295 -0.000035767 0.000001474 0.000100224 -0.000066874 -0.000021635 0.000043367 -0.000023101 0.000032517 0.000030989 -0.000020664 0.000013498 -0.000027160 -0.000006256 -0.000038728 -0.000010900 -0.000007976 0.000004314 0.000006467 0.000030051 -0.000030932 242.02779999999984 AuxInfo=1/0/N:10,11,12,13,5,6,7,8,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28BrONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000093911 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.02779999999984 0 1 AuxInfo=1/0/N:10,11,12,13,5,6,7,8,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28BrONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28737.inp" -scrdir="/scratch/" chk=000093911-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093911 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000113 0.091281 0.032679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.089367e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.3379481920 169 387 169 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:10,11,12,13,5,6,7,8,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28BrONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.890020 0.000000 9.076403 3.631522 0.000000 6.327882 1.484475 3.004689 0.000000 7.023064 2.482580 2.545393 1.560902 0.000000 7.060689 2.481713 2.546795 1.559114 2.554701 0.000000 8.552928 3.069989 1.481143 2.578122 1.554643 2.953283 0.000000 8.583319 3.069895 1.481504 2.577252 2.952393 1.555424 2.466481 0.000000 4.795548 2.405403 4.413295 1.532478 2.548601 2.558450 3.931755 3.938298 0.000000 4.247322 3.750396 4.895261 2.559827 3.143218 3.130287 4.561009 4.552539 1.418430 0.000000 4.252688 2.676637 5.572751 2.568527 3.621981 3.665591 4.960885 4.992380 1.415720 2.436469 0.000000 2.927226 4.865108 6.305145 3.866672 4.447645 4.453046 5.922756 5.926922 2.466462 1.412035 2.827903 0.000000 2.930176 4.087738 6.849208 3.872019 4.800075 4.847763 6.238409 6.274588 2.462937 2.822508 1.413971 2.456513 0.000000 1.968381 4.979202 7.141537 4.359537 5.117224 5.148827 6.626737 6.650827 2.827170 2.428946 2.432290 1.409750 1.408162 0.000000 6.881310 2.664997 3.489314 2.180722 1.106349 3.503911 2.203945 3.940733 2.790705 3.486681 3.527664 4.594988 4.625231 5.055265 0.000000 6.791633 3.431898 2.865427 2.190657 1.107355 2.860639 2.184547 3.389084 2.745289 2.796307 3.997852 4.056152 4.967340 4.973127 1.785508 0.000000 6.834962 3.431753 2.865727 2.190212 2.861315 1.107072 3.389925 2.183424 2.756708 2.782738 4.041558 4.064381 5.018199 5.009659 3.870076 2.724104 0.000000 6.948281 2.665042 3.490318 2.180051 3.504855 1.106412 3.941637 2.204285 2.808043 3.468689 3.605451 4.605706 4.711005 5.111457 4.327952 3.870037 1.785231 0.000000 9.129731 4.072532 2.113946 3.532114 2.193051 3.947326 1.104646 3.408034 4.731217 5.186687 5.775330 6.491078 6.974072 7.264580 2.567957 2.484855 4.201831 4.983854 0.000000 8.979625 2.810072 2.107632 2.893663 2.196018 3.399683 1.110729 2.781090 4.307985 5.198943 5.089871 6.528143 6.441008 7.042272 2.498679 3.099845 4.097129 4.201403 1.769633 0.000000 9.012658 2.812147 2.108140 2.895021 3.400980 2.197794 2.782191 1.111219 4.316537 5.192975 5.124892 6.534177 6.480643 7.068619 4.202774 4.098359 3.099828 2.499816 3.774241 2.636655 0.000000 9.177561 4.072081 2.114885 3.530604 3.946216 2.193133 3.408341 1.104622 4.739902 5.173312 5.820885 6.496866 7.028607 7.301364 4.982787 4.200538 2.482486 2.567169 4.214720 3.773802 1.769000 0.000000 9.153463 4.411046 1.028963 3.503222 2.909765 2.910931 2.096487 2.096157 4.722176 4.908243 6.012026 6.280420 7.183469 7.279504 3.904602 2.829509 2.829708 3.905264 2.368761 2.971922 2.971786 2.368723 0.000000 7.867828 0.989730 3.165842 2.029826 2.663294 2.637674 2.701599 2.677667 3.275918 4.532658 3.666004 5.739534 5.077454 5.943869 2.944523 3.696435 3.676832 2.905909 3.720370 2.188063 2.158337 3.690558 4.082322 0.000000 5.085879 4.184667 4.421149 2.774072 3.031582 2.984825 4.272208 4.240098 2.189512 1.096508 3.438209 2.158996 3.918821 3.414475 3.604043 2.377329 2.315185 3.538555 4.789784 5.093325 5.066295 4.740204 4.227347 4.798657 0.000000 5.109528 2.240985 5.643866 2.755933 3.841386 3.894610 4.974607 5.015203 2.163955 3.422461 1.092207 3.920068 2.179396 3.426629 3.650083 4.473230 4.523282 3.746568 5.842374 4.861627 4.908179 5.900818 6.246537 3.181315 4.338181 0.000000 3.028342 5.860605 6.886264 4.740972 5.162872 5.157373 6.589972 6.585928 3.457303 2.181932 3.921628 1.093726 3.446975 2.180486 5.363085 4.575047 4.570261 5.355741 7.059107 7.306091 7.304067 7.051957 6.709824 6.691853 2.487141 5.013792 0.000000 3.033202 4.693153 7.752244 4.748952 5.694514 5.753571 7.087106 7.133805 3.453085 3.916391 2.181737 3.447036 1.093883 2.178665 5.408904 5.957426 6.019271 5.516023 7.832508 7.167992 7.219504 7.903911 8.158129 5.665925 5.012682 2.517821 4.349839 0.000000 C11H14BrNO 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 0 242.02779999999984 AuxInfo=1/0/N:10,11,12,13,5,6,7,8,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:28BrONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8208812 0.1773964 0.1728573 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30949 LenC2= 5905 LenP2D= 20211. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 7.78D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -569.924551948639 -569.983374525139 -0.058822576500 -570.154670847392 -0.171296322253 -570.158184533402 -0.003513686010 -570.164703909795 -0.006519376393 -570.165055375559 -0.000351465763 -570.165107064080 -0.000051688521 -570.165109683139 -0.000002619059 -570.165109994515 -0.000000311376 -570.165110040329 -0.000000045814 -570.165110045572 -0.000000005243 -570.165110045767 -0.000000000195 -570.165110045803 -0.000000000036 -570.165110046 13 5.584134576632e+02 -3.034197078225e+03 1.049280562324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746807. IVT= 106597 IEndB= 106597 NGot= 939524096 MDV= 836233705 LenX= 836233705 LenY= 836204703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. MDV= 939523643 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105648651. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 6.92D-15 1.15D-09 XBig12= 3.03D+02 9.28D+00. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.92D-15 1.15D-09 XBig12= 5.76D+01 1.37D+00. 84 vectors produced by pass 2 Test12= 6.92D-15 1.15D-09 XBig12= 5.36D-01 1.75D-01. 84 vectors produced by pass 3 Test12= 6.92D-15 1.15D-09 XBig12= 5.76D-04 3.09D-03. 54 vectors produced by pass 4 Test12= 6.92D-15 1.15D-09 XBig12= 5.83D-08 3.09D-05. 5 vectors produced by pass 5 Test12= 6.92D-15 1.15D-09 XBig12= 7.03D-12 2.97D-07. 1 vectors produced by pass 6 Test12= 6.92D-15 1.15D-09 XBig12= 2.03D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 398 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.296 -0.117 123.146 0.565 0.148 88.613 325.980 -3.260 253.412 1.503 -0.020 135.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.100S 2017-06-29T20:49:25.000+02:00 -18.76577 -13.98923 -9.97321 -9.96074 -9.93203 -9.93123 -9.92143 -9.92069 -9.91829 -9.91788 -9.90940 -9.90341 -9.90275 -0.93723 -0.83612 -0.79881 -0.75214 -0.71675 -0.69271 -0.68694 -0.66388 -0.59120 -0.57759 -0.56329 -0.53759 -0.51441 -0.47738 -0.46091 -0.42624 -0.41840 -0.41126 -0.40300 -0.39656 -0.39541 -0.39229 -0.38291 -0.35216 -0.34578 -0.34041 -0.32315 -0.32055 -0.31685 -0.30691 -0.30490 -0.28048 -0.26998 -0.25138 -0.23684 -0.22862 -0.21246 -0.17638 -0.04859 -0.04467 -0.04384 0.02351 0.04596 0.05340 0.05820 0.06344 0.07977 0.08691 0.09061 0.10789 0.11085 0.11375 0.12675 0.12919 0.14508 0.15483 0.16144 0.16489 0.16556 0.17285 0.17525 0.19064 0.19299 0.20086 0.21362 0.22084 0.22544 0.23566 0.25536 0.27230 0.27828 0.29173 0.29321 0.30043 0.31369 0.31528 0.32378 0.32748 0.33999 0.34090 0.35179 0.36123 0.36748 0.38462 0.38989 0.39866 0.39974 0.40687 0.41712 0.42146 0.42471 0.43908 0.44197 0.45197 0.47003 0.47119 0.48060 0.50589 0.51473 0.54813 0.55804 0.56038 0.59798 0.60060 0.62215 0.63166 0.65058 0.66981 0.71088 0.74706 0.77175 0.79002 0.80726 0.81281 0.83880 0.88314 0.88933 0.92440 0.93615 0.94427 0.95732 0.96445 0.98994 1.01912 1.04143 1.05034 1.06930 1.08661 1.11613 1.12427 1.14315 1.18284 1.19773 1.19911 1.24529 1.29188 1.33458 1.37291 1.43913 1.46143 1.48235 1.77152 7.47688 22.30466 22.48615 22.55784 22.56479 22.57024 22.61370 22.65083 22.66173 22.68601 22.69626 22.77622 31.48519 41.55552 1-A. Mulliken charges: 1 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 Br O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.002636 -0.485657 -0.219124 0.182181 -0.450705 -0.455008 -0.489272 -0.488859 0.419767 -0.390464 -0.395709 -0.209161 -0.172205 -0.219784 0.235853 0.206190 0.204518 0.236500 0.236786 0.203310 0.201180 0.237262 0.254127 0.337244 0.227773 0.299507 0.247767 0.248618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O N C C C C C C C C C C C -0.002636 -0.148413 0.035002 0.182181 -0.008662 -0.013990 -0.049176 -0.050417 0.419767 -0.162692 -0.096202 0.038606 0.076413 -0.219784 0.00000 -1.15139896e+00 -6.07885583e-01 5.94341327e-03 2.12295734e+02 -1.16631333e-01 1.23145688e+02 5.64887712e-01 1.48499861e-01 8.86129807e+01 -21.1075 -8.9005 -6.3677 -0.0007 -0.0007 -0.0006 29.7147 58.0856 78.5984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2821 58.0291 78.5687 155.9565 169.0053 173.1609 191.1127 218.2118 273.8612 307.9888 327.6777 348.6637 395.9268 405.5916 412.3918 465.2157 492.0262 531.7584 535.4920 596.1824 624.7939 671.0564 705.7872 718.7310 777.6554 818.9947 840.7522 842.5101 874.5064 908.1575 939.2702 950.1709 967.7469 985.9267 992.0372 997.6795 1017.2440 1062.0768 1094.5531 1104.3814 1136.4958 1146.0665 1149.6778 1166.5474 1188.7025 1236.6186 1250.6957 1272.2569 1291.1420 1310.2700 1312.9334 1333.6634 1352.1544 1358.4835 1367.4776 1385.3048 1429.9649 1443.5871 1447.6952 1460.1266 1463.9803 1471.0721 1578.1393 1596.0116 2950.0932 2954.9675 2986.8511 2990.6585 3047.7335 3050.4152 3055.5653 3058.8192 3125.6866 3161.6792 3166.0614 3188.3156 3443.6063 3572.5359 4.6271 4.6331 4.7603 2.6683 3.1397 1.5517 9.3472 2.0079 4.4317 3.2491 4.1205 2.0158 3.9025 2.8975 2.9796 3.5933 3.4281 2.8242 2.2652 1.6843 7.1164 3.1964 4.8157 3.6591 1.5541 1.4321 2.4176 1.3469 3.3106 2.3080 2.7763 1.3783 1.5744 1.3615 3.4699 2.6126 2.6315 2.4789 2.4448 1.5051 1.8657 1.7410 1.9624 2.0086 1.1586 1.3793 1.3543 1.6742 1.2593 1.3324 1.3030 1.2714 1.6350 1.5054 3.6460 3.5601 1.0996 1.1116 1.1286 1.1059 1.0925 2.3392 7.6922 6.2738 1.0691 1.0690 1.0597 1.0602 1.0937 1.0943 1.1021 1.1026 1.0889 1.0900 1.0952 1.0948 1.0748 1.0655 0.0023 0.0092 0.0173 0.0382 0.0528 0.0274 0.2011 0.0563 0.1958 0.1816 0.2607 0.1444 0.3604 0.2808 0.2986 0.4582 0.4890 0.4705 0.3827 0.3527 1.6368 0.8481 1.4134 1.1137 0.5538 0.5659 1.0069 0.5633 1.4917 1.1215 1.4431 0.7331 0.8687 0.7797 2.0120 1.5322 1.6044 1.6475 1.7257 1.0815 1.4198 1.3473 1.5282 1.6104 0.9646 1.2427 1.2481 1.5966 1.2368 1.3478 1.3234 1.3324 1.7612 1.6368 4.0171 4.0253 1.3247 1.3649 1.3937 1.3892 1.3795 2.9826 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