Gaussian 09 GINC-KIMIK2075 CBGUSER 000263599 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.00639999999987 0 1 AuxInfo=1/0/N:12,10,11,7,8,4,9,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22BrO1NCC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s5;s5;s1s4;s7;s8;s10s11;s4;s4;s3;s9;s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23770.inp" -scrdir="/scratch/" chk=000263599.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000263599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 9 6 5 6 15 6 9 13 14 7 8 10 18 11 19 16 17 12 20 12 21 22 1.9665 1.2141 1.4349 1.4095 1.0221 1.5233 1.5196 1.1126 1.1127 1.4111 1.4046 1.395 1.0863 1.396 1.095 1.1065 1.1065 1.3988 1.0898 1.3983 1.0905 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 6 6 9 9 13 3 3 7 2 2 3 5 5 10 5 5 11 1 1 1 4 4 16 7 7 12 8 8 12 10 10 11 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 15 15 9 13 14 13 14 14 7 8 8 3 4 4 10 18 18 11 19 19 4 16 17 16 17 17 12 20 20 12 21 21 11 22 22 126.0014 115.2142 118.7844 109.7326 110.3482 110.2914 110.3842 110.3795 105.6427 117.0364 122.5203 120.4433 123.0805 123.5283 113.3912 119.2943 121.0035 119.7022 119.2218 120.6172 120.161 110.3491 107.4528 107.4543 111.9415 111.9339 107.4864 120.5773 119.537 119.8857 120.7724 119.3195 119.9081 119.691 120.1387 120.1703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 15 5 5 15 15 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 3 3 8 8 3 3 7 7 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 21 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 8 7 8 2 4 2 4 2 3 2 3 2 3 1 16 17 1 16 17 1 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 179.9711 -0.0304 -0.014 179.9846 -0.0152 -179.9565 179.9694 0.0281 0.3303 -179.7288 122.1804 -57.8786 -121.477 58.464 179.9962 60.3746 -60.3852 58.1676 -61.4541 177.7861 -58.2492 -177.8708 61.3694 179.9939 -0.009 -0.0047 179.9924 -179.9937 0.0127 0.0048 -179.9888 0.0016 179.9981 -179.9955 0.001 -0.0019 179.9991 179.9918 -0.0072 0.0013 179.9996 -179.9952 0.0031 -0.0011 -179.9994 179.9978 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 4186 NPrTT= 20973 LenC2= 3934 LenP2D= 13614. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 8.21D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.00507 0.01230 0.01392 0.01564 0.01762 0.01996 0.02049 0.02082 0.02108 0.02109 0.02120 0.02128 0.02133 0.03431 0.03850 0.04500 0.05312 0.05787 0.08932 0.12696 0.13847 0.15724 0.15970 0.16000 0.16000 0.16000 0.16001 0.16007 0.16975 0.21135 0.21966 0.21999 0.22118 0.23033 0.23303 0.24403 0.25289 0.29943 0.30621 0.32331 0.32342 0.32929 0.32973 0.33750 0.34764 0.34871 0.35152 0.35300 0.35805 0.40313 0.40995 0.41221 0.43827 0.44020 0.45548 0.45926 0.48505 0.50142 0.82235 RFO step: Lambda=-2.49630631D-06. 1 2 3 0.00243184 0.00000555 0.00000000 0.00000280 0.00000145 0.00000145 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.83733 2.39504 2.69765 2.63036 1.93450 2.91390 2.89245 2.09216 2.09218 2.68553 2.68410 2.66236 2.07495 2.66765 2.06192 2.07471 2.07465 2.67254 2.06992 2.67037 2.07045 2.06897 2.25079 2.00823 2.02417 1.92404 1.91851 1.91762 1.91831 1.91813 1.86643 2.04551 2.14695 2.09072 2.16992 2.13150 1.98175 2.09926 2.09350 2.09042 2.07972 2.08566 2.11780 1.91290 1.84383 1.84402 1.96639 1.96620 1.92236 2.09865 2.08605 2.09848 2.11684 2.07443 2.09192 2.08117 2.09948 2.10253 3.14119 -0.00040 -0.00040 3.14120 0.00345 3.13981 -3.13815 -0.00179 0.00342 -3.13307 2.12074 -1.01576 -2.11308 1.03361 -3.14055 1.09506 -1.09287 1.02520 -1.02238 3.07289 -1.02436 -3.07193 1.02333 -3.14157 -0.00001 0.00002 3.14158 3.14158 0.00002 -0.00001 -3.14157 -0.00002 3.14158 -3.14158 0.00002 0.00000 -3.14159 3.14156 -0.00004 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 -0.00034 -0.00012 0.00011 0.00028 -0.00002 0.00001 0.00013 0.00002 0.00005 0.00021 0.00013 0.00029 0.00013 0.00030 -0.00004 0.00007 0.00007 0.00027 0.00009 0.00033 0.00006 0.00010 0.00006 -0.00008 0.00002 -0.00001 -0.00002 0.00004 0.00004 0.00000 -0.00005 -0.00013 0.00011 0.00002 0.00015 0.00027 -0.00042 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00004 -0.00004 0.00007 0.00007 -0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00010 0.00011 -0.00012 0.00008 0.00010 -0.00010 0.00013 -0.00007 0.00007 -0.00013 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00277 -0.00021 -0.00048 0.00090 -0.00005 0.00058 0.00019 -0.00001 0.00001 0.00043 0.00007 0.00020 0.00038 0.00053 -0.00005 0.00024 0.00024 0.00056 0.00017 0.00034 0.00015 0.00020 -0.00002 0.00039 -0.00037 0.00027 -0.00063 -0.00042 0.00019 0.00018 0.00040 0.00002 0.00021 -0.00022 0.00021 0.00154 -0.00177 0.00026 -0.00012 -0.00014 0.00011 0.00045 -0.00057 0.00088 0.00054 0.00051 -0.00046 -0.00045 -0.00086 -0.00005 -0.00008 0.00013 0.00008 -0.00023 0.00015 -0.00018 0.00011 0.00007 -0.00024 -0.00027 0.00015 0.00012 -0.00262 0.00276 -0.00301 0.00237 0.00230 -0.00295 0.00231 -0.00294 0.00217 -0.00307 -0.00019 -0.00115 0.00074 0.00029 -0.00067 0.00122 -0.00042 -0.00138 0.00051 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00031 0.00059 0.00006 -0.00001 -0.00034 0.00019 0.00009 0.00009 0.00007 0.00008 0.00030 -0.00004 0.00009 -0.00003 0.00003 0.00003 0.00001 0.00005 0.00027 0.00001 0.00005 0.00002 -0.00057 0.00056 0.00006 0.00048 0.00046 0.00002 0.00001 -0.00107 -0.00034 0.00015 0.00018 0.00017 -0.00007 -0.00009 -0.00017 0.00020 -0.00003 -0.00004 -0.00006 0.00010 -0.00038 -0.00030 -0.00028 0.00049 0.00047 -0.00011 0.00003 0.00007 -0.00010 -0.00007 0.00020 -0.00013 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00008 0.00012 -0.00010 0.00010 0.00044 0.00024 0.00083 0.00063 0.00009 -0.00011 0.00009 0.00042 -0.00021 -0.00057 -0.00024 -0.00087 0.00071 0.00104 0.00041 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 -0.00271 -0.00052 0.00011 0.00096 -0.00006 0.00025 0.00038 0.00007 0.00010 0.00050 0.00014 0.00050 0.00033 0.00063 -0.00007 0.00027 0.00027 0.00057 0.00023 0.00060 0.00016 0.00026 0.00000 -0.00018 0.00019 0.00033 -0.00014 0.00004 0.00022 0.00020 -0.00067 -0.00032 0.00036 -0.00004 0.00039 0.00147 -0.00185 0.00010 0.00008 -0.00017 0.00007 0.00040 -0.00047 0.00050 0.00023 0.00023 0.00003 0.00003 -0.00097 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00012 0.00008 0.00004 -0.00024 -0.00028 0.00017 0.00014 -0.00269 0.00288 -0.00311 0.00247 0.00274 -0.00270 0.00313 -0.00231 0.00225 -0.00318 -0.00010 -0.00073 0.00053 -0.00028 -0.00091 0.00035 0.00029 -0.00034 0.00092 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 3.83462 2.39452 2.69776 2.63132 1.93444 2.91415 2.89283 2.09224 2.09227 2.68602 2.68424 2.66286 2.07529 2.66828 2.06184 2.07498 2.07492 2.67311 2.07014 2.67097 2.07062 2.06922 2.25079 2.00804 2.02436 1.92437 1.91837 1.91766 1.91853 1.91833 1.86576 2.04519 2.14731 2.09069 2.17031 2.13298 1.97990 2.09936 2.09358 2.09025 2.07980 2.08606 2.11733 1.91340 1.84407 1.84425 1.96642 1.96623 1.92140 2.09863 2.08604 2.09851 2.11685 2.07440 2.09194 2.08105 2.09956 2.10257 3.14095 -0.00068 -0.00023 3.14133 0.00075 -3.14049 -3.14126 0.00068 0.00616 -3.13577 2.12387 -1.01806 -2.11083 1.03043 -3.14066 1.09433 -1.09234 1.02492 -1.02329 3.07323 -1.02406 -3.07227 1.02425 3.14156 -0.00006 0.00000 3.14156 -3.14156 0.00002 -0.00001 3.14158 0.00000 3.14158 -3.14156 0.00002 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00002 0.00000 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000424 0.000105 0.008768 0.002434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.370291e-06 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 1 2 3 3 3 4 4 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 9 6 5 6 15 6 9 13 14 7 8 10 18 11 19 16 17 12 20 12 21 22 2.0306 1.2674 1.4275 1.3919 1.0237 1.542 1.5306 1.1071 1.1071 1.4211 1.4204 1.4089 1.098 1.4117 1.0911 1.0979 1.0979 1.4142 1.0954 1.4131 1.0956 1.0948 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 5 6 6 6 6 9 9 13 3 3 7 2 2 3 5 5 10 5 5 11 1 1 1 4 4 16 7 7 12 8 8 12 10 10 11 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 15 15 9 13 14 13 14 14 7 8 8 3 4 4 10 18 18 11 19 19 4 16 17 16 17 17 12 20 20 12 21 21 11 22 22 128.9607 115.0628 115.9765 110.2393 109.9227 109.8713 109.9111 109.9008 106.9386 117.1989 123.0114 119.7897 124.3273 122.1262 113.5459 120.2789 119.9487 119.7724 119.1593 119.4997 121.3411 109.6011 105.6439 105.6548 112.666 112.6548 110.1432 120.244 119.522 120.234 121.2859 118.8561 119.858 119.2423 120.2914 120.4663 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 6 6 15 15 5 5 15 15 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 3 3 8 8 3 3 7 7 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 8 7 8 2 4 2 4 2 3 2 3 2 3 1 16 17 1 16 17 1 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 179.977 -0.0229 -0.0228 179.9772 0.1975 -180.1022 -179.8027 -0.1023 0.1961 -179.5117 121.5093 -58.1985 -121.0707 59.2215 -179.9405 62.7423 -62.6166 58.7394 -58.5778 176.0634 -58.6913 -176.0085 58.6327 180.0013 -0.0006 0.0012 179.9993 -180.0009 0.0014 -0.0008 180.0014 -0.001 179.999 -179.9991 0.0009 0.0003 180.0002 -180.002 -0.0021 0.0005 -179.9994 -179.9996 0.0006 -0.0001 179.9997 -180.0 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.00639999999987 AuxInfo=1/0/N:12,10,11,7,8,4,9,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22BrO1NCC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s5;s5;s1s4;s7;s8;s10s11;s4;s4;s3;s9;s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693947 0.000000 5.324543 2.308408 0.000000 2.873050 2.416082 2.451950 0.000000 6.701274 2.919163 1.434925 3.836015 0.000000 4.257789 1.214066 1.409516 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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 H 1S 2S 14 H 1S 2S 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 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 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 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AuxInfo=1/0/N:12,10,11,7,8,4,9,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22BrO1NCC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s5;s5;s1s4;s7;s8;s10s11;s4;s4;s3;s9;s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.788064 0.000000 5.378733 2.352322 0.000000 2.924315 2.462216 2.455600 0.000000 6.769800 3.004924 1.427533 3.848468 0.000000 4.338688 1.267399 1.391929 1.541972 2.544434 0.000000 7.738941 4.401359 2.431458 4.842832 1.421120 3.771129 0.000000 7.408511 2.928650 2.502918 4.592457 1.420363 3.078503 2.458184 0.000000 2.030630 2.769330 3.776181 1.530621 5.058403 2.520604 6.207474 5.503231 0.000000 9.097402 5.401593 3.732620 6.182261 2.454276 4.986814 1.408858 2.837185 7.483219 0.000000 8.818961 4.291773 3.772606 5.986571 2.442153 4.485076 2.814216 1.411661 6.912522 2.439153 0.000000 9.586305 5.365775 4.263800 6.674462 2.837739 5.283734 2.447884 2.462007 7.795745 1.414250 1.413097 0.000000 3.062449 3.182448 2.727423 1.107125 4.103431 2.183309 4.916818 4.994868 2.173190 6.281485 6.339429 6.899665 0.000000 3.061826 3.179563 2.734048 1.107131 4.109833 2.182654 4.926174 4.997996 2.173062 6.290241 6.343353 6.906112 1.779240 0.000000 5.289277 3.224428 1.023695 2.505348 2.079399 2.057582 2.533221 3.380938 4.004885 3.939216 4.521546 4.757145 2.516527 2.527636 0.000000 2.555614 2.774685 4.117103 2.200751 5.281732 2.821834 6.496596 5.562292 1.097887 7.706330 6.940840 7.906796 2.538250 3.105764 4.469156 0.000000 2.555754 2.770423 4.120931 2.200590 5.286021 2.820644 6.503102 5.564244 1.097855 7.712817 6.943556 7.911643 3.105755 2.538252 4.475067 1.800219 0.000000 7.566518 4.905363 2.641024 4.789896 2.187057 4.029701 1.098018 3.453327 6.265331 2.174125 3.912231 3.440889 4.716894 4.728392 2.291921 6.648962 6.656692 0.000000 6.949775 2.212756 2.746546 4.323063 2.175836 2.789132 3.443934 1.091120 4.957573 3.928260 2.187610 3.455148 4.852203 4.852291 3.750733 4.918172 4.917310 4.350766 0.000000 9.885540 6.434727 4.599852 7.004961 3.443414 5.922104 2.169222 3.932515 8.376007 1.095353 3.435771 2.181730 7.020420 7.030418 4.620357 8.637652 8.645189 2.493829 5.023566 0.000000 9.430583 4.720842 4.661388 6.700118 3.430711 5.162617 3.909843 2.164738 7.456460 3.433701 1.095637 2.176890 7.117221 7.119552 5.492142 7.396716 7.398025 5.007861 2.508108 4.344671 0.000000 10.675686 6.380312 5.358539 7.766887 3.932586 6.363253 3.440613 3.452514 8.868180 2.181927 2.182756 1.094849 7.986396 7.992841 5.831397 8.953575 8.958527 4.345227 4.360025 2.518035 2.513694 0.000000 3.1536517 0.1785928 0.1693871 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4186 NPrTT= 20973 LenC2= 3924 LenP2D= 13539. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 8.88D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -491.451773903489 -491.397009632834 0.054764270655 -491.610699664909 -0.213690032075 -491.628203722636 -0.017504057727 -491.691740140809 -0.063536418173 -491.694663653465 -0.002923512656 -491.694911076051 -0.000247422587 -491.694956318755 -0.000045242704 -491.694959140084 -0.000002821329 -491.694959387522 -0.000000247439 -491.694959399784 -0.000000012262 -491.694959400403 -0.000000000619 -491.694959400472 -0.000000000069 -491.694959400484 -0.000000000012 -491.694959400485 -0.000000000001 -491.694959400 15 4.808319278776e+02 -2.370952338270e+03 7.828259508741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626568. IVT= 79929 IEndB= 79929 NGot= 402653184 MDV= 352458190 LenX= 352458190 LenY= 352437868 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.03058328e-01 1.02343569e+00 4.80833646e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015111766 0.006662876 0.000016181 -0.001108013 -0.073498111 -0.000056390 -0.002529343 -0.007367697 -0.000029038 0.003500222 0.012218021 0.000073741 0.017843493 0.010151912 0.000023520 -0.007617337 0.074564731 0.000101566 0.001633950 -0.000718636 -0.000002295 0.008091208 -0.014956056 -0.000006044 -0.008767944 -0.017495183 -0.000031362 -0.007278023 0.008995868 0.000008709 -0.004605105 -0.006886077 -0.000007869 -0.010908226 -0.003536902 -0.000009565 -0.000388425 -0.002712627 0.001728957 -0.000362150 -0.002714312 -0.001791735 0.002831150 -0.000339645 -0.000010728 0.000959836 0.003880604 0.002523952 0.000948082 0.003924017 -0.002528099 0.003493710 0.006760265 0.000005315 -0.001999871 0.004218557 -0.000002443 -0.002638284 0.003068388 0.000000167 -0.000757710 -0.003341588 -0.000002721 -0.005452984 -0.000878405 -0.000003821 0.074564731 0.014120470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -491.702246363685 -491.702352549910 -0.000106186225 -491.702348409497 0.000004140413 -491.702353537082 -0.000005127585 -491.702353557651 -0.000000020569 -491.702353600779 -0.000000043128 -491.702353601446 -0.000000000667 -491.702353601544 -0.000000000098 -491.702353601554 -0.000000000010 -491.702353602 9 4.803849867249e+02 -2.356673113835e+03 7.759111140906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626568. IVT= 79929 IEndB= 79929 NGot= 402653184 MDV= 352458190 LenX= 352458190 LenY= 352437868 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= 10011 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 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 -18.755083 -14.058295 -10.024375 -9.965290 -9.959283 -9.935919 -9.919790 -9.917215 -9.912911 -9.910639 -9.907436 -0.968149 -0.878550 -0.781139 -0.764075 -0.710775 -0.685765 -0.678638 -0.605975 -0.573823 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1.684513 6.561886 22.281974 22.410792 22.521302 22.537541 22.550173 22.624037 22.629219 22.666777 22.762192 31.486289 41.535886 29.117347 22.044561 15.958151 15.957262 15.958598 15.955558 15.954861 15.956150 15.955803 15.956161 15.954588 2.455796 2.108681 1.529588 0.990737 1.264665 1.591203 1.532806 1.542112 1.410483 1.507835 1.624663 1.274392 1.318352 0.935192 1.403670 1.441364 1.331495 1.217828 1.360232 1.332905 1.835248 1.043929 1.171012 1.426003 1.299624 1.373132 1.582716 0.828117 0.726518 1.136578 2.290388 1.536191 1.823061 1.346151 1.376490 1.830854 0.871990 0.270824 0.568504 0.716191 1.338530 1.719708 1.152420 0.920267 1.194278 1.236984 1.641133 1.512174 1.158535 1.314515 1.260769 1.329809 1.773925 1.515946 0.995108 1.479558 1.159522 1.186589 1.316838 1.206208 1.463781 2.051965 1.235782 1.195863 1.321452 1.950361 1.544134 1.898837 1.407236 2.004637 1.501994 1.831626 1.882470 1.497968 1.999968 1.867040 1.750668 2.420913 1.352719 1.932016 1.163877 1.431052 1.807461 1.918176 2.783081 2.349458 2.125146 2.058988 1.864070 3.318482 1.925980 2.143657 2.340840 3.041743 2.652071 2.662969 3.012238 2.486844 2.883437 2.912220 2.957241 3.030786 2.882899 2.942312 2.992361 2.915150 2.477792 2.696536 2.689678 2.600828 2.719250 2.554680 2.717134 2.705206 3.024577 3.629616 3.094795 5.035025 3.101731 57.408077 57.404782 57.399469 57.407979 57.406116 57.391465 57.380025 57.396049 57.381295 80.071961 105.845625 4.803849867249D+02 PT700.800S Tue Mar 6 12:07:32 2018 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 Br O N C C C C C C C C C H H H H H H H H H H -0.005987 -0.220146 -0.475682 -0.512036 0.478476 0.227120 -0.457114 -0.340218 -0.666661 -0.197649 -0.226851 -0.256506 0.260821 0.261204 0.306882 0.296193 0.296464 0.227937 0.308926 0.229773 0.231719 0.233334 0.00000 -9.93592 -9.91979 -9.91721 -9.91291 -9.91064 -9.90744 -0.96815 -0.87855 -0.78114 -0.76407 -0.71078 -0.68577 -0.67864 -0.60597 -0.57382 -0.55838 -0.52493 -0.49736 -0.45830 -0.45050 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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 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 -18.75508 -14.05830 -10.02437 -9.96529 -9.95928 -9.93592 -9.91979 -9.91721 -9.91291 -9.91064 -9.90744 -0.96815 -0.87855 -0.78114 -0.76407 -0.71078 -0.68577 -0.67864 -0.60597 -0.57382 -0.55838 -0.52493 -0.49736 -0.45830 -0.45050 -0.44563 -0.40427 -0.39796 -0.39003 -0.38470 -0.37951 -0.36264 -0.34975 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-1.76112 -0.56258 -2.15581 -0.06670 -0.09349 -0.06103 -0.00003 -0.03039 0.15194 -0.01853 0.00453 -0.01278 -0.01429 -0.05059 -0.04327 0.00397 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 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|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 1.21334 0.76905 1.04398 1.25064 1.36092 0.28824 0.46707 0.56469 0.02472 0.02439 0.02703 1.13252 0.85919 0.97298 0.86562 1.32439 1.03225 1.02096 0.44554 0.21443 0.38765 1.15915 0.83110 0.82372 0.75235 0.97076 0.98520 1.16386 0.10903 0.16805 0.48515 1.17424 0.81415 0.72408 0.65791 0.84798 0.89932 0.94077 0.08094 0.16531 0.20260 1.17441 0.81412 0.76721 0.30071 0.80611 0.95253 0.80841 -0.10465 -0.20160 0.20188 1.17456 0.81413 0.78965 0.26213 0.88219 0.85596 0.73435 0.07803 0.03616 0.16032 1.17434 0.81413 0.74759 0.54647 0.91885 0.91417 0.79418 0.11227 0.15351 0.26737 1.17436 0.81410 0.75259 0.54888 0.94065 0.92015 0.76337 0.06478 0.13174 0.23638 1.17446 0.81415 0.73038 0.80435 0.72612 0.86761 0.98732 0.09207 0.13407 0.31334 1.17442 0.81416 0.75717 0.51393 0.91869 0.93153 0.75289 0.03235 0.06046 0.24145 1.17442 0.81412 0.75649 0.53340 0.91570 0.94008 0.74541 -0.02630 0.11270 0.24628 1.17441 0.81419 0.75438 0.52838 0.93829 0.90621 0.76299 0.14516 -0.01970 0.24833 0.50625 0.23252 0.50620 0.23211 0.49733 0.19046 0.50914 0.19247 0.50912 0.19213 0.51565 0.26491 0.50602 0.18635 0.51584 0.25579 0.51546 0.25568 0.51551 0.25343 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 Br O N C C C C C C C C C H H H H H H H H H H -0.034064 -0.255525 -0.448363 -0.507320 0.480879 0.212521 -0.442886 -0.346993 -0.643859 -0.197051 -0.212309 -0.252641 0.261231 0.261682 0.312210 0.298391 0.298742 0.219436 0.307631 0.228367 0.228858 0.231062 0.00000 -1.01266179e+00 1.08164913e+00 1.38512723e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5739 2.7493 0.0035 3.7661 -90.0233 -75.6243 -83.5387 0.5745 0.0293 0.0167 -6.9612 7.4378 -0.4766 0.5745 0.0293 0.0167 -315.9168 -5.7742 0.1675 -71.5905 -17.4179 0.0692 -43.7621 -7.4119 0.0467 0.0346 -6022.8061 -474.3841 -108.6712 -134.9851 1.5444 -87.6117 -0.0220 0.4347 0.0496 -970.0605 -999.0609 -107.7062 0.1321 0.2408 -37.0812 0 -491.7023536 9.152E-9 1.714E-4 -5.1754671,5.529806,-0.3543389,0.4270973,0.0218165,0.0124165 C01 [X(C9H10Br1N1O1)] -1.0126618 1.0816491 0.0013851 @ -0.000291938 -0.000172323 -0.000000299 -0.000040377 0.000125094 0.000257601 0.000051000 0.000402074 0.000136582 -0.000190912 0.000142485 0.000211426 0.000065523 -0.000146718 0.000023332 0.000245128 -0.000661798 -0.000667836 0.000159101 0.000091365 -0.000000031 0.000280831 -0.000039452 0.000008757 0.000267849 0.000243500 0.000004403 -0.000133762 0.000142649 -0.000006843 -0.000037768 -0.000258348 -0.000000382 -0.000223311 0.000003630 -0.000001132 -0.000028687 0.000069569 0.000025406 0.000032076 0.000110145 -0.000019909 -0.000054682 -0.000006386 0.000031911 0.000054411 -0.000069386 -0.000035412 0.000054790 -0.000071759 0.000034977 0.000020001 0.000128128 0.000003076 -0.000048384 0.000000725 -0.000006580 -0.000058214 0.000063419 -0.000000107 -0.000021832 -0.000064947 0.000000360 -0.000100842 -0.000031666 0.000000701 218.00639999999987 AuxInfo=1/0/N:12,10,11,7,8,4,9,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22BrO1NCC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s5;s5;s1s4;s7;s8;s10s11;s4;s4;s3;s9;s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000263599 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.00639999999987 0 1 AuxInfo=1/0/N:12,10,11,7,8,4,9,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22BrO1NCC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s5;s5;s1s4;s7;s8;s10s11;s4;s4;s3;s9;s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24207.inp" -scrdir="/scratch/" chk=000263599-Freq.chk nprocshared=4 mem=3GB #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 000263599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000671 0.000171 0.021346 0.007385 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.787155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 608.6746500590 141 323 141 43 43 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 22 22 22 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 0 218.00639999999987 AuxInfo=1/0/N:12,10,11,7,8,4,9,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22BrO1NCC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s5;s5;s1s4;s7;s8;s10s11;s4;s4;s3;s9;s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.788064 0.000000 5.378733 2.352322 0.000000 2.924315 2.462216 2.455601 0.000000 6.769800 3.004924 1.427533 3.848468 0.000000 4.338689 1.267399 1.391928 1.541972 2.544434 0.000000 7.738942 4.401360 2.431458 4.842832 1.421120 3.771128 0.000000 7.408512 2.928651 2.502918 4.592458 1.420363 3.078504 2.458184 0.000000 2.030630 2.769330 3.776181 1.530621 5.058403 2.520604 6.207475 5.503231 0.000000 9.097403 5.401593 3.732620 6.182262 2.454277 4.986814 1.408858 2.837185 7.483219 0.000000 8.818961 4.291773 3.772607 5.986571 2.442154 4.485075 2.814216 1.411660 6.912522 2.439153 0.000000 9.586305 5.365774 4.263799 6.674462 2.837739 5.283733 2.447884 2.462006 7.795745 1.414249 1.413096 0.000000 3.062449 3.182447 2.727423 1.107125 4.103431 2.183309 4.916819 4.994868 2.173190 6.281485 6.339429 6.899664 0.000000 3.061827 3.179563 2.734048 1.107132 4.109832 2.182654 4.926174 4.997996 2.173062 6.290240 6.343353 6.906111 1.779240 0.000000 5.289277 3.224428 1.023695 2.505349 2.079399 2.057582 2.533222 3.380939 4.004886 3.939216 4.521547 4.757145 2.516527 2.527635 0.000000 2.555615 2.774684 4.117103 2.200752 5.281732 2.821835 6.496597 5.562293 1.097888 7.706330 6.940840 7.906795 2.538250 3.105765 4.469156 0.000000 2.555754 2.770423 4.120932 2.200590 5.286021 2.820644 6.503102 5.564244 1.097855 7.712817 6.943556 7.911643 3.105755 2.538253 4.475067 1.800219 0.000000 7.566518 4.905362 2.641024 4.789896 2.187057 4.029700 1.098018 3.453326 6.265331 2.174126 3.912232 3.440889 4.716894 4.728391 2.291921 6.648962 6.656692 0.000000 6.949775 2.212756 2.746546 4.323063 2.175836 2.789132 3.443935 1.091121 4.957573 3.928260 2.187610 3.455147 4.852204 4.852291 3.750734 4.918173 4.917310 4.350767 0.000000 9.885540 6.434727 4.599853 7.004962 3.443414 5.922104 2.169222 3.932515 8.376008 1.095353 3.435772 2.181730 7.020420 7.030418 4.620357 8.637652 8.645189 2.493830 5.023566 0.000000 9.430584 4.720842 4.661388 6.700119 3.430712 5.162617 3.909843 2.164737 7.456460 3.433701 1.095637 2.176890 7.117221 7.119552 5.492142 7.396715 7.398025 5.007861 2.508107 4.344671 0.000000 10.675686 6.380311 5.358539 7.766887 3.932586 6.363252 3.440612 3.452513 8.868180 2.181927 2.182756 1.094849 7.986395 7.992841 5.831397 8.953575 8.958527 4.345228 4.360025 2.518035 2.513694 0.000000 C9H10BrNO 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 0 218.00639999999987 AuxInfo=1/0/N:12,10,11,7,8,4,9,5,6,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22BrO1NCC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s5;s5;s1s4;s7;s8;s10s11;s4;s4;s3;s9;s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1536516 0.1785928 0.1693871 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= 4186 NPrTT= 20973 LenC2= 3924 LenP2D= 13539. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 8.88D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -491.461824151231 -491.343132547337 0.118691603894 -491.605545412179 -0.262412864842 -491.625929444217 -0.020384032038 -491.696101330200 -0.070171885983 -491.701802138194 -0.005700807994 -491.702264290111 -0.000462151918 -491.702319372338 -0.000055082226 -491.702324774825 -0.000005402487 -491.702325043383 -0.000000268558 -491.702325071982 -0.000000028599 -491.702325073611 -0.000000001629 -491.702325073807 -0.000000000196 -491.702325073818 -0.000000000011 -491.702325073822 -0.000000000004 -491.702325074 15 4.803851536138e+02 -2.356673510540e+03 7.759113817929e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51626800. IVT= 80161 IEndB= 80161 NGot= 402653184 MDV= 352457958 LenX= 352457958 LenY= 352437636 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652819 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51553348. 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 6.11D-15 1.45D-09 XBig12= 3.46D+02 1.31D+01. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.11D-15 1.45D-09 XBig12= 7.83D+01 2.11D+00. 66 vectors produced by pass 2 Test12= 6.11D-15 1.45D-09 XBig12= 3.47D-01 8.02D-02. 66 vectors produced by pass 3 Test12= 6.11D-15 1.45D-09 XBig12= 2.36D-04 2.32D-03. 47 vectors produced by pass 4 Test12= 6.11D-15 1.45D-09 XBig12= 3.56D-08 2.72D-05. 8 vectors produced by pass 5 Test12= 6.11D-15 1.45D-09 XBig12= 3.01D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.45D-09 XBig12= 7.79D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.709 3.768 114.545 -0.148 -0.027 54.161 315.565 4.627 249.618 -0.343 -0.080 80.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT705.200S Tue Mar 6 12:10:46 2018 -18.75507 -14.05830 -10.02437 -9.96528 -9.95928 -9.93592 -9.91978 -9.91721 -9.91290 -9.91063 -9.90742 -0.96815 -0.87855 -0.78114 -0.76407 -0.71077 -0.68576 -0.67864 -0.60597 -0.57382 -0.55837 -0.52493 -0.49736 -0.45830 -0.45049 -0.44563 -0.40427 -0.39796 -0.39002 -0.38470 -0.37950 -0.36264 -0.34975 -0.33426 -0.32621 -0.32480 -0.31210 -0.28080 -0.24854 -0.24420 -0.23475 -0.21991 -0.20705 -0.06302 -0.05668 -0.04598 -0.01458 0.02417 0.04093 0.04500 0.04975 0.08531 0.09616 0.10442 0.11955 0.12573 0.13237 0.14696 0.15213 0.16003 0.16427 0.17152 0.17622 0.19615 0.20606 0.21658 0.24126 0.24514 0.25347 0.27315 0.27448 0.28620 0.29098 0.29297 0.31295 0.32695 0.32851 0.33776 0.34921 0.36121 0.36353 0.37870 0.38552 0.39018 0.39349 0.39892 0.40988 0.42894 0.43008 0.45148 0.45824 0.46072 0.47371 0.47870 0.49735 0.50405 0.53390 0.57196 0.58792 0.60722 0.61305 0.64340 0.65629 0.68916 0.70147 0.77161 0.80747 0.82210 0.85756 0.88997 0.90354 0.90813 0.94674 0.95980 0.98320 1.01075 1.03690 1.05419 1.07973 1.09742 1.13012 1.14027 1.18768 1.27243 1.28594 1.37812 1.41463 1.47859 1.68451 6.56190 22.28198 22.41079 22.52130 22.53755 22.55018 22.62404 22.62923 22.66679 22.76220 31.48629 41.53590 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 Br O N C C C C C C C C C H H H H H H H H H H -0.034067 -0.255586 -0.448527 -0.507286 0.481107 0.212634 -0.442875 -0.347096 -0.643843 -0.197058 -0.212318 -0.252664 0.261222 0.261673 0.312238 0.298385 0.298738 0.219429 0.307615 0.228362 0.228850 0.231067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O N C C C C C C C C C -0.034067 -0.255586 -0.136289 0.015609 0.481107 0.212634 -0.223446 -0.039482 -0.046719 0.031304 0.016531 -0.021597 0.00000 9.54652576e-01 -1.13312008e+00 9.83758000e-04 2.00708627e+02 3.76754066e+00 1.14545054e+02 -1.47755828e-01 -2.71222619e-02 5.41612823e+01 -47.0870 -15.8722 -5.2377 -4.0795 -0.0006 -0.0006 -0.0004 32.1548 66.1666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.7590 31.9347 66.1485 66.8655 99.9454 152.2124 217.4267 248.6394 325.4833 342.2361 406.7602 501.5623 524.7381 569.4602 611.9978 615.5021 647.6200 696.7545 726.1353 767.7268 771.0831 820.9479 842.5035 918.9449 925.0447 959.2051 974.0518 985.2947 1001.5523 1026.0652 1075.6164 1089.9710 1114.3967 1165.3105 1173.3186 1188.6794 1222.6079 1258.6338 1272.7539 1308.6226 1325.6614 1386.1086 1428.4821 1448.9842 1451.8456 1484.9017 1514.4046 1601.3987 1614.3829 1622.1060 2991.0315 3046.9654 3086.8947 3110.0489 3134.8953 3147.1916 3167.9876 3174.1468 3197.6138 3515.2044 2.0348 6.0213 6.7477 5.2836 3.7675 10.1001 6.5500 3.7992 6.0579 5.5559 2.9105 2.7807 7.6060 2.6988 6.3697 6.3597 1.1772 1.9872 4.8477 1.4210 1.4806 5.3845 1.2691 1.4291 6.4653 1.4728 1.3537 6.1646 1.3086 2.2155 3.8141 1.5610 1.2026 2.0243 1.0526 1.1127 1.3654 2.0041 1.1488 1.5421 1.5285 6.7974 2.3473 1.1043 1.0969 2.3413 2.1464 6.5684 5.2084 4.8724 1.0595 1.1013 1.0570 1.0889 1.0868 1.0933 1.0999 1.1114 1.0951 1.0762 0.0026 0.0036 0.0174 0.0139 0.0222 0.1379 0.1824 0.1384 0.3781 0.3834 0.2837 0.4122 1.2339 0.5157 1.4056 1.4195 0.2909 0.5684 1.5060 0.4935 0.5187 2.1381 0.5307 0.7110 3.2596 0.7984 0.7567 3.5260 0.7734 1.3743 2.5999 1.0927 0.8799 1.6196 0.8538 0.9263 1.2025 1.8705 1.0965 1.5559 1.5827 7.6946 2.8221 1.3660 1.3623 3.0417 2.9003 9.9246 7.9977 7.5536 5.5844 6.0238 5.9345 6.2056 6.2926 6.3804 6.5037 6.5977 6.5974 7.8352 0.7771 0.3562 0.9765 5.1785 6.3918 2.4155 12.8262 0.9399 1.0019 3.6362 0.0157 23.0634 49.7248 2.9322 12.9933 7.4668 39.4818 52.8838 8.6322 15.4309 98.0108 3.9326 0.1451 13.7812 20.0100 0.0354 0.2149 0.0225 3.0161 5.1256 1.1969 16.0403 1.0852 60.6184 0.7903 2.7119 7.9968 30.4284 0.6597 20.4167 81.9981 69.6864 108.8466 15.5393 5.4921 59.7199 358.6200 81.0387 66.9080 78.5399 13.5226 7.4417 5.3681 15.3477 0.4894 28.6564 23.4441 3.9106 7.0343 13.5925 35 8 7 6 6 6 6 6 6 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