Gaussian 09 GINC-KIMIK2032 CBGUSER 000242066 EM64L-G09RevD.01 18-Jan-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 211.98039999999992 0 1 AuxInfo=1/0/N:8,9,7,10,11,6,1,5,4,2,3/E:(1,2)/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCCCC3C3HHHHHHHHH/rB:;;;;s4;s1s6;s6;s6;s2s5s7;s3s4s5;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15811.inp" -scrdir="/scratch/" chk=000242066.chk nprocshared=4 mem=7GB #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 000242066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 7 10 11 6 11 19 10 11 20 7 8 9 10 12 13 14 15 16 17 18 1.9597 1.206 1.2141 1.4927 1.401 1.0195 1.4158 1.4397 1.0291 1.5543 1.5336 1.5286 1.5229 1.1077 1.0967 1.0981 1.0977 1.0976 1.1 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 10 10 11 4 4 4 7 7 8 1 1 1 6 6 10 6 6 6 13 13 14 6 6 6 16 16 17 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 19 19 11 20 20 7 8 9 8 9 9 6 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 7 7 4 5 5 122.8363 119.1312 117.6751 124.4886 119.0654 116.4457 103.8868 110.9549 109.5057 110.1741 111.7388 110.419 106.7881 102.0181 110.4734 111.1833 113.3874 112.2533 111.6387 111.3699 113.1363 107.064 107.1507 106.1076 111.3073 112.8932 111.8737 106.7468 106.8024 106.8496 121.9083 126.4125 111.6313 123.3667 120.548 116.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 19 19 19 6 6 19 19 11 11 20 20 10 10 20 20 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 1 1 6 6 12 12 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 8 9 7 8 9 3 5 3 5 2 7 2 7 3 4 3 4 1 10 12 1 10 12 1 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 5 2 5 2 5 42.3161 -76.0496 161.8102 -144.7118 96.9225 -25.2177 170.803 -8.8313 -2.2655 178.1002 169.9989 -12.3681 -9.8049 167.8281 171.5192 -8.8355 -8.6723 170.973 49.1503 -61.3473 171.0559 168.0525 57.5549 -70.0419 -68.8105 -179.308 53.0952 175.3466 -65.035 54.3828 60.8584 -179.5231 -60.1053 -63.0466 56.5718 175.9896 -172.5148 -52.4864 68.0831 -57.9731 62.0553 -177.3752 65.0248 -174.9468 -54.3773 113.0095 -64.4936 -133.4618 49.035 -5.2521 177.2448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 3486 NPrTT= 17448 LenC2= 3393 LenP2D= 12355. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.52D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00385 0.00686 0.00865 0.01051 0.01312 0.01373 0.02777 0.03904 0.04593 0.04939 0.05216 0.05418 0.05530 0.05694 0.05712 0.06605 0.08440 0.09896 0.12172 0.15023 0.15252 0.15712 0.15949 0.15977 0.16000 0.16002 0.16027 0.16137 0.16890 0.18005 0.22313 0.23799 0.24594 0.25073 0.27762 0.28052 0.29709 0.30735 0.31952 0.32923 0.33652 0.33902 0.33945 0.33959 0.34027 0.34500 0.37332 0.40707 0.42901 0.43789 0.44418 0.76334 0.99637 RFO step: Lambda=-6.38555768D-06. 1 2 3 0.00222978 0.00000860 0.00000000 0.00000908 0.00000285 0.00000285 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D48 D49 D50 D51 3.86360 2.37774 2.38180 2.80682 2.60931 1.92890 2.64361 2.70211 1.93644 2.92729 2.95608 2.91331 2.89745 2.07700 2.08718 2.08523 2.08583 2.08490 2.08271 2.08947 2.17497 2.08174 2.02064 2.21950 2.05236 2.00878 1.88376 1.92539 1.89763 1.87062 1.97563 1.91064 1.97505 1.84515 1.81298 1.96377 1.95269 1.90505 1.93513 1.90376 1.95314 1.89125 1.89318 1.88577 1.92669 1.94230 1.91883 1.89081 1.88157 1.90231 2.14022 2.15342 1.98953 2.18088 2.11001 1.99211 0.67921 -1.35928 2.82855 -2.58330 1.66139 -0.43396 2.97121 -0.14965 -0.05327 3.10906 3.09514 -0.03990 -0.12730 3.02085 2.94691 -0.21449 -0.11557 3.00622 1.21963 -0.87054 -3.02273 -2.98981 1.20321 -0.94898 -0.88144 -2.97161 1.15939 -3.11872 -1.03743 1.04818 1.11782 -3.08408 -0.99846 -1.03123 1.05006 3.13567 -3.08485 -0.98467 1.12472 -0.99169 1.10849 -3.06531 1.09385 -3.08915 -0.97976 1.58814 -1.56006 -2.53107 0.60392 -0.35251 2.78247 0.00032 0.00006 0.00008 -0.00014 -0.00006 0.00004 -0.00004 -0.00003 0.00004 0.00012 -0.00026 0.00018 -0.00018 -0.00006 0.00003 0.00009 0.00004 0.00008 -0.00006 0.00008 0.00007 -0.00004 -0.00003 0.00019 -0.00011 -0.00008 -0.00004 -0.00002 0.00002 0.00000 0.00007 -0.00004 0.00018 -0.00008 -0.00012 0.00004 0.00005 -0.00010 -0.00004 -0.00009 -0.00001 0.00006 0.00003 0.00006 -0.00001 -0.00001 0.00009 0.00001 -0.00004 -0.00004 0.00006 0.00009 -0.00014 0.00013 0.00000 -0.00012 0.00001 0.00004 0.00009 0.00004 0.00007 0.00011 0.00040 -0.00016 0.00038 -0.00018 0.00003 -0.00028 0.00008 -0.00023 -0.00027 0.00027 -0.00032 0.00022 0.00001 -0.00005 0.00001 -0.00003 -0.00009 -0.00003 -0.00004 -0.00009 -0.00003 -0.00001 -0.00002 -0.00002 0.00005 0.00003 0.00004 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 -0.00036 -0.00005 -0.00017 0.00015 -0.00015 0.00017 -0.00047 0.00028 0.00034 -0.00053 -0.00013 0.00006 -0.00051 -0.00014 0.00013 0.00049 0.00036 0.00048 -0.00033 0.00024 -0.00033 0.00000 -0.00008 -0.00004 -0.00024 -0.00025 -0.00007 -0.00001 0.00012 -0.00044 0.00038 0.00025 0.00028 -0.00079 0.00007 -0.00016 0.00109 -0.00054 0.00025 -0.00046 0.00139 -0.00075 0.00008 -0.00040 -0.00067 0.00096 -0.00032 -0.00008 -0.00004 0.00017 0.00023 0.00022 -0.00094 0.00032 0.00001 0.00016 -0.00031 -0.00045 0.00077 -0.00027 -0.00030 0.00069 0.00042 0.00088 0.00197 0.00084 0.00130 0.00239 0.00644 -0.00333 0.00603 -0.00374 0.00318 -0.00699 0.00614 -0.00403 -0.00225 0.00708 -0.00516 0.00417 -0.00075 0.00021 0.00124 -0.00162 -0.00066 0.00038 -0.00172 -0.00076 0.00027 -0.00167 -0.00157 -0.00093 -0.00149 -0.00139 -0.00075 -0.00240 -0.00230 -0.00166 -0.00324 -0.00254 -0.00282 -0.00214 -0.00144 -0.00171 -0.00200 -0.00130 -0.00158 -0.00698 0.00328 -0.00744 0.00281 -0.00817 0.00209 0.00216 -0.00012 -0.00024 0.00053 0.00012 -0.00005 0.00074 0.00031 -0.00019 -0.00069 -0.00076 -0.00041 0.00020 -0.00047 0.00057 0.00014 0.00020 0.00019 0.00030 0.00051 0.00014 0.00009 -0.00012 0.00122 -0.00087 -0.00062 -0.00085 0.00070 0.00029 0.00005 -0.00095 0.00077 0.00077 0.00074 -0.00287 0.00056 0.00021 0.00037 0.00082 -0.00177 0.00042 0.00028 0.00023 0.00000 -0.00039 -0.00043 0.00156 -0.00042 -0.00008 -0.00026 0.00076 0.00082 -0.00158 0.00072 0.00049 -0.00114 0.00186 0.00191 0.00036 0.00297 0.00301 0.00146 0.00287 -0.00052 0.00179 -0.00160 0.00217 0.00186 -0.00213 -0.00244 -0.00486 -0.00162 -0.00064 0.00261 -0.00010 -0.00203 -0.00311 0.00030 -0.00163 -0.00271 0.00071 -0.00122 -0.00229 0.00238 0.00211 0.00121 0.00299 0.00272 0.00182 0.00365 0.00338 0.00248 0.00683 0.00576 0.00620 0.00535 0.00429 0.00472 0.00533 0.00427 0.00471 -0.00178 -0.00147 0.00004 0.00035 0.00099 0.00130 0.00169 0.00016 0.00010 0.00001 0.00000 0.00001 0.00023 0.00017 -0.00006 -0.00020 -0.00040 0.00007 -0.00013 -0.00024 0.00024 0.00014 0.00012 0.00015 0.00006 0.00026 0.00007 0.00008 0.00000 0.00079 -0.00050 -0.00037 -0.00057 -0.00009 0.00036 -0.00011 0.00015 0.00024 0.00102 0.00028 -0.00148 -0.00019 0.00030 -0.00003 0.00016 -0.00081 0.00011 0.00020 0.00019 0.00016 -0.00016 -0.00021 0.00062 -0.00010 -0.00007 -0.00010 0.00045 0.00038 -0.00081 0.00044 0.00018 -0.00045 0.00228 0.00278 0.00233 0.00381 0.00432 0.00386 0.00932 -0.00385 0.00783 -0.00534 0.00535 -0.00513 0.00401 -0.00647 -0.00711 0.00546 -0.00579 0.00678 -0.00086 -0.00182 -0.00187 -0.00132 -0.00229 -0.00233 -0.00101 -0.00198 -0.00202 0.00071 0.00055 0.00028 0.00150 0.00133 0.00107 0.00124 0.00108 0.00082 0.00358 0.00322 0.00338 0.00321 0.00284 0.00301 0.00333 0.00297 0.00313 -0.00876 0.00181 -0.00741 0.00316 -0.00719 0.00338 3.86530 2.37790 2.38191 2.80683 2.60931 1.92891 2.64384 2.70228 1.93638 2.92709 2.95568 2.91338 2.89731 2.07676 2.08742 2.08537 2.08595 2.08505 2.08277 2.08973 2.17504 2.08183 2.02064 2.22028 2.05186 2.00841 1.88319 1.92530 1.89799 1.87052 1.97577 1.91087 1.97607 1.84543 1.81150 1.96358 1.95299 1.90502 1.93529 1.90294 1.95324 1.89146 1.89337 1.88593 1.92653 1.94210 1.91945 1.89071 1.88149 1.90221 2.14067 2.15380 1.98871 2.18132 2.11019 1.99166 0.68149 -1.35650 2.83088 -2.57948 1.66571 -0.43010 2.98053 -0.15349 -0.04545 3.10372 3.10049 -0.04503 -0.12329 3.01438 2.93980 -0.20902 -0.12136 3.01300 1.21877 -0.87236 -3.02459 -2.99113 1.20092 -0.95131 -0.88245 -2.97359 1.15737 -3.11801 -1.03689 1.04846 1.11932 -3.08274 -0.99739 -1.02999 1.05114 3.13649 -3.08127 -0.98145 1.12810 -0.98848 1.11133 -3.06230 1.09719 -3.08618 -0.97663 1.57938 -1.55825 -2.53848 0.60708 -0.35970 2.78586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000403 0.000124 0.009740 0.002230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.475825e-05 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 7 10 11 6 11 19 10 11 20 7 8 9 10 12 13 14 15 16 17 18 2.0445 1.2582 1.2604 1.4853 1.3808 1.0207 1.3989 1.4299 1.0247 1.5491 1.5643 1.5417 1.5333 1.0991 1.1045 1.1035 1.1038 1.1033 1.1021 1.1057 -DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-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 6 6 11 10 10 11 4 4 4 7 7 8 1 1 1 6 6 10 6 6 6 13 13 14 6 6 6 16 16 17 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 19 19 11 20 20 7 8 9 8 9 9 6 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 7 7 4 5 5 124.6166 119.2751 115.7743 127.1678 117.5918 115.0944 107.9313 110.3167 108.7262 107.1788 113.195 109.4714 113.1619 105.7192 103.8763 112.5157 111.881 109.1513 110.8751 109.0772 111.9065 108.3608 108.4712 108.0467 110.391 111.2856 109.9407 108.3356 107.8058 108.9943 122.6254 123.3821 113.9914 124.9553 120.8946 114.1393 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 11 19 19 19 6 6 19 19 11 11 20 20 10 10 20 20 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 1 1 6 6 12 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 8 9 7 8 9 3 5 3 5 2 7 2 7 3 4 3 4 1 10 12 1 10 12 1 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 5 2 5 2 38.9161 -77.8812 162.0642 -148.012 95.1907 -24.8639 170.2378 -8.5741 -3.0523 178.1358 177.3384 -2.2863 -7.2935 173.0818 168.8457 -12.2891 -6.6215 172.2437 69.8794 -49.8783 -173.1896 -171.3036 68.9387 -54.3726 -50.503 -170.2607 66.428 -178.6898 -59.4406 60.0563 64.0463 -176.7045 -57.2076 -59.0851 60.164 179.6609 -176.749 -56.4175 64.4414 -56.8198 63.5117 -175.6294 62.6732 -176.9953 -56.1364 90.9938 -89.3847 -145.0196 34.6019 -20.1975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 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0.12049 0.37760 0.06238 0.10539 0.13888 -0.39888 0.36695 -0.24794 -0.16136 0.31773 -0.12168 0.16506 0.13170 -0.00965 0.57169 -0.92490 -0.30323 -1.05353 2.29919 -0.81577 -0.62269 0.75816 -0.26460 0.34782 -0.58386 -0.12154 -0.50309 0.03587 0.31231 -0.14592 0.22952 -0.32104 0.19154 0.19549 0.24238 0.97205 -0.60067 0.05515 -0.13248 0.11049 -0.03402 -0.03314 -0.04169 -0.05459 -0.00416 -0.02749 0.01997 -0.03009 -0.00351 0.00655 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.21452 0.76270 1.35542 1.37935 0.91982 0.51391 0.51697 0.15827 0.02717 0.02897 0.02278 1.13245 0.85920 0.97613 0.83105 1.29122 1.09809 1.01872 0.40046 0.24419 0.29967 1.13243 0.85926 0.97137 0.82854 1.17558 1.17585 1.06569 0.31278 0.33512 0.35834 1.15914 0.83120 0.81705 0.72099 0.93763 1.02373 1.15370 0.07875 0.25777 0.40715 1.15920 0.83108 0.82990 0.71114 0.98631 0.97881 1.14625 0.19954 0.12024 0.41451 1.17444 0.81405 0.73794 0.43775 0.84331 0.81209 0.87986 -0.04128 0.00484 -0.00135 1.17447 0.81387 0.72331 0.81230 0.91410 0.93119 0.73228 0.26145 0.20004 0.13203 1.17420 0.81426 0.72507 0.69915 0.94089 0.93418 0.85619 0.22554 0.22289 0.10867 1.17419 0.81425 0.72292 0.71380 0.86936 0.92841 0.93612 0.14003 0.22257 0.21316 1.17450 0.81401 0.79119 0.21057 0.89126 0.83662 0.77600 0.11686 0.06508 0.12658 1.17444 0.81443 0.79106 0.13362 0.87429 0.84365 0.79609 0.12015 0.13380 0.14427 0.50404 0.16848 0.51148 0.26205 0.51073 0.25636 0.51274 0.23679 0.51090 0.25436 0.50776 0.23758 0.51190 0.25684 0.48945 0.17473 0.47975 0.16288 4.2311 1.6367 1.3933 4.7457 -71.6701 -83.0128 -76.5461 6.0150 -0.3901 3.3331 5.4062 -5.9365 0.5302 6.0150 -0.3901 3.3331 -20.3409 38.5639 43.4726 18.2223 -10.0054 25.8510 -6.1821 13.3874 9.1314 -12.5075 -842.8997 -776.0348 -663.2185 24.3319 -16.3662 -0.3449 -3.4400 9.0880 -17.4467 -295.1809 -269.2018 -255.1673 2.4464 4.0446 -2.3260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.98039999999992 AuxInfo=1/0/N:8,9,7,10,11,6,1,5,4,2,3/E:(1,2)/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCCCC3C3HHHHHHHHH/rB:;;;;s4;s1s6;s6;s6;s2s5s7;s3s4s5;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.574136 0.000000 4.772251 4.670786 0.000000 3.406157 4.104643 2.342944 0.000000 3.536523 2.332001 2.341785 2.359251 0.000000 3.011828 3.682494 3.705833 1.485307 2.816880 0.000000 2.044531 2.461113 4.143638 2.454067 2.460119 1.549055 0.000000 4.387090 3.927735 4.334657 2.503317 3.341397 1.564292 2.505588 0.000000 3.304117 4.992999 4.790709 2.460310 4.265137 1.541657 2.580203 2.536034 0.000000 2.868725 1.258247 3.649351 2.854762 1.398938 2.563103 1.533263 3.077179 3.936588 0.000000 3.770782 3.672093 1.260395 1.380789 1.429897 2.538282 2.898485 3.264272 3.771382 2.533505 0.000000 2.542828 2.611989 5.194456 3.425843 3.355711 2.208307 1.099100 2.712508 2.911357 2.159775 3.938800 0.000000 4.645388 4.152839 5.389939 3.463797 4.137743 2.213189 2.784326 1.104489 2.783143 3.536627 4.262191 2.535773 0.000000 5.191062 4.955636 4.477017 2.739974 4.031028 2.189286 3.469235 1.103458 2.764028 4.040244 3.613713 3.751375 1.790344 0.000000 4.732021 3.406598 4.065628 2.788196 2.853495 2.225693 2.742231 1.103774 3.512594 2.718166 3.065037 3.005048 1.791844 1.786217 0.000000 3.566079 5.150809 5.757961 3.424469 4.901127 2.186138 2.813775 2.799023 1.103284 4.283357 4.653411 2.710247 2.592009 3.151894 3.815208 0.000000 2.854558 5.312780 4.846353 2.699050 4.501799 2.196584 2.879166 3.510260 1.102121 4.231960 3.927780 3.341204 3.815782 3.766940 4.382549 1.787999 0.000000 4.343038 5.838249 4.970483 2.745257 4.850499 2.182198 3.529049 2.738912 1.105701 4.738412 4.119476 3.882905 3.071120 2.505195 3.765023 1.784904 1.797360 0.000000 4.031488 5.122887 2.549829 1.020733 3.278764 2.175039 3.353977 3.093508 2.590929 3.870370 2.043081 4.275825 4.045155 2.988458 3.522207 3.671156 2.696213 2.526144 0.000000 4.323824 2.559472 2.519005 3.266042 1.024720 3.828368 3.398201 4.195663 5.286588 2.082067 2.082669 4.207101 4.979589 4.840765 3.525925 5.917548 5.502647 5.838626 4.098674 0.000000 0.9564970 0.6658758 0.5930681 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= 128 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3486 NPrTT= 17448 LenC2= 3390 LenP2D= 12284. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.77D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -506.470898758190 -506.228630688926 0.242268069264 -506.661852300881 -0.433221611956 -506.758587885312 -0.096735584431 -506.770568037795 -0.011980152483 -506.773411219603 -0.002843181808 -506.773838222566 -0.000427002963 -506.773871966918 -0.000033744352 -506.773874764111 -0.000002797192 -506.773875192362 -0.000000428251 -506.773875236797 -0.000000044435 -506.773875238854 -0.000000002058 -506.773875239239 -0.000000000385 -506.773875239270 -0.000000000031 -506.773875239278 -0.000000000008 -506.773875239 15 4.960986557704e+02 -2.444757489620e+03 8.087802280966e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326801. IVT= 70061 IEndB= 70061 NGot= 939524096 MDV= 904295731 LenX= 904295731 LenY= 904278649 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.66462707e+00 6.43913747e-01 5.48158716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010263454 -0.021666752 -0.037494030 -0.014237187 -0.064509400 0.036644371 -0.048773511 0.041793542 -0.021727153 -0.003605730 -0.003538501 0.017035735 0.012026917 0.007392003 0.005105132 -0.008165271 0.003091611 -0.007119044 0.007277257 0.002687878 0.012215658 0.000056581 0.000628722 0.010933715 0.006901951 0.001292473 -0.006592945 0.001465943 0.057898722 -0.028152387 0.041593376 -0.028562559 0.018673579 -0.005459048 0.003043233 -0.001533474 0.004468075 -0.004446418 0.001418204 0.002072751 0.004248196 -0.002589112 -0.004840406 -0.002048530 -0.000737900 0.001670947 -0.003395942 0.003614114 -0.003053419 -0.001633302 -0.002404475 -0.000871664 0.005267238 0.003665870 -0.003789412 0.000716399 -0.000351131 0.004998397 0.001741389 -0.000604726 0.064509400 0.018568640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -506.797910428685 -506.798044253537 -0.000133824852 -506.798026683433 0.000017570105 -506.798047302792 -0.000020619360 -506.798047645702 -0.000000342910 -506.798047748499 -0.000000102797 -506.798047752978 -0.000000004479 -506.798047753668 -0.000000000690 -506.798047753726 -0.000000000058 -506.798047753723 0.000000000002 -506.798047754 10 4.956290430161e+02 -2.421556730023e+03 7.973781455423e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326801. IVT= 70061 IEndB= 70061 NGot= 939524096 MDV= 904295731 LenX= 904295731 LenY= 904278649 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= 8385 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 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 -18.772616 -18.754035 -14.062611 -14.048400 -10.052691 -10.042520 -10.001482 -9.991064 -9.921273 -9.920956 -0.995179 -0.975414 -0.894486 -0.856896 -0.784135 -0.738456 -0.678825 -0.653603 -0.616105 -0.587564 -0.554379 -0.512171 -0.459212 -0.450325 -0.438172 -0.420272 -0.400318 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15.957357 15.961554 15.957009 15.955864 15.955564 2.308741 2.563986 2.150083 2.086903 1.272053 1.123221 1.331580 1.384555 1.842896 1.597878 1.400750 1.432918 1.500681 1.160387 1.201370 1.348697 2.012775 1.537344 1.503381 1.366885 1.264682 1.656518 1.589353 1.300173 1.367921 1.008383 1.337812 1.492371 2.156005 2.064128 2.379421 1.724986 1.972371 2.169240 1.050008 0.499431 0.520551 0.736808 1.467632 1.164397 1.164359 1.334143 1.638644 1.303249 1.426823 1.692055 1.552650 1.146901 1.191037 1.255516 1.715738 1.289349 1.487377 1.457502 2.247329 1.574495 1.829697 1.111620 1.468440 1.262394 1.697675 1.757169 1.703469 2.479441 2.074764 2.073723 2.192238 1.270332 2.441882 2.306205 1.963121 2.707687 1.959521 1.622953 2.742034 2.192294 1.922219 1.818082 2.183417 2.525853 2.194056 2.487226 2.548249 2.605045 2.684611 2.690151 2.735467 2.931746 2.860591 2.783958 2.733040 2.823181 3.076896 3.049368 3.055276 2.594187 2.726798 2.665999 2.610424 2.684593 2.685234 2.658193 2.943430 2.743992 3.629343 3.838269 5.128678 5.179451 3.318431 57.400793 57.401117 57.409162 57.391624 57.375953 57.392979 80.073715 80.074518 105.845260 105.844488 4.956290430161D+02 PT763.700S 2018-01-18T16:17:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O N N C C C C C C H H H H H H H H H 0.100117 -0.151189 -0.214968 -0.387110 -0.376993 0.338346 -0.695020 -0.701038 -0.734810 0.197315 0.174193 0.327475 0.226463 0.232907 0.250477 0.234735 0.254658 0.231260 0.335818 0.357364 0.00000 -10.04252 -10.00148 -9.99106 -9.92127 -9.92096 -0.99518 -0.97541 -0.89449 -0.85690 -0.78413 -0.73846 -0.67882 -0.65360 -0.61611 -0.58756 -0.55438 -0.51217 -0.45921 -0.45032 -0.43817 -0.42027 -0.40032 -0.39270 -0.38547 -0.38191 -0.36816 -0.36252 -0.35876 -0.34651 -0.32644 -0.26584 -0.26390 -0.25707 -0.24628 -0.23939 -0.22697 -0.10797 -0.04886 0.00493 0.02893 0.03488 0.03922 0.05964 0.06638 0.08277 0.09245 0.09445 0.09929 0.11779 0.12296 0.13425 0.13976 0.15186 0.15983 0.16951 0.17577 0.19256 0.19382 0.22545 0.23942 0.26017 0.26440 0.27455 0.29344 0.31567 0.32016 0.32843 0.34216 0.36083 0.37616 0.38013 0.38559 0.39818 0.41267 0.43057 0.43426 0.45703 0.45842 0.47325 0.49264 0.50888 0.52607 0.55757 0.58142 0.60331 0.65029 0.71552 0.71895 0.76232 0.77225 0.78927 0.81066 0.82176 0.84467 0.86109 0.88753 0.91408 0.94500 0.98889 1.01780 1.03067 1.05146 1.08131 1.10567 1.12773 1.15001 1.17434 1.24007 1.29072 1.36539 1.40469 1.63182 1.66533 7.01914 22.32844 22.40643 22.49759 22.57994 22.60388 22.61651 31.43923 31.46338 41.52158 41.53182 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 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-0.16669 0.09026 -0.02148 -0.03574 -0.05747 -0.03784 -0.03060 -0.02886 0.00388 -0.04419 -0.00464 -0.00214 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.21598 0.76939 1.36411 1.34115 0.93663 0.54039 0.51536 0.19491 0.02732 0.02842 0.02225 1.13255 0.85913 0.97891 0.85800 1.28778 1.07144 1.00783 0.41335 0.25192 0.33510 1.13253 0.85918 0.97507 0.85056 1.15433 1.15715 1.06709 0.32978 0.34651 0.38137 1.15912 0.83121 0.81964 0.71609 0.94793 1.01802 1.15897 0.06465 0.23977 0.41792 1.15919 0.83108 0.83316 0.70590 1.00215 0.97899 1.13857 0.20566 0.08103 0.42693 1.17445 0.81405 0.73682 0.46058 0.83916 0.81492 0.87419 -0.01420 0.00634 -0.00780 1.17453 0.81388 0.72601 0.81671 0.90595 0.91743 0.72280 0.19160 0.15523 0.17590 1.17425 0.81427 0.72526 0.70256 0.93558 0.93061 0.84104 0.21652 0.22175 0.10942 1.17422 0.81426 0.72317 0.72293 0.86447 0.92184 0.93273 0.14141 0.21248 0.21044 1.17456 0.81409 0.79176 0.23254 0.88592 0.83766 0.75300 0.12027 0.04554 0.14424 1.17447 0.81447 0.79424 0.12311 0.87327 0.83888 0.78885 0.12345 0.12952 0.15364 0.50712 0.16793 0.50871 0.26685 0.50859 0.26032 0.51023 0.24496 0.50856 0.25644 0.50618 0.23630 0.50928 0.26937 0.48906 0.17070 0.48149 0.15517 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O N N C C C C C C H H H H H H H H H 0.044091 -0.196016 -0.253585 -0.373320 -0.362665 0.301493 -0.600035 -0.671275 -0.717951 0.200425 0.186092 0.324952 0.224439 0.231093 0.244812 0.234998 0.257518 0.221347 0.340244 0.363344 0.00000 1.73649883e+00 8.11533677e-01 6.47817921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4137 2.0627 1.6466 5.1427 -73.2775 -85.6985 -75.3246 6.3172 0.0043 2.7033 4.8227 -7.5983 2.7756 6.3172 0.0043 2.7033 -34.3806 59.9090 45.0432 18.0948 -3.4011 26.5123 -9.8034 13.8724 10.9953 -11.9734 -923.0983 -954.5840 -637.2115 69.3290 33.6640 45.4833 -57.3697 40.1956 -62.5986 -349.4905 -272.5864 -264.1918 -15.9995 19.6004 6.8153 0 -506.7980478 6.379E-9 3.182E-4 3.5855617,-5.6491477,2.0635859,4.6967098,0.0032028,2.009848 C01 [X(C6H9Br1N2O2)] 1.7364988 0.8115337 0.6478179 @ 0.000019683 -0.000233997 -0.000276927 -0.000110536 -0.000178009 -0.000363707 -0.000080150 -0.000211259 -0.000649051 -0.000010282 -0.000414562 -0.000217047 0.000287280 -0.000157653 -0.000746804 -0.000012810 0.000028700 0.000061322 -0.000349168 0.000206193 -0.000114575 -0.000153176 -0.000059850 -0.000159196 0.000049565 0.000117085 -0.000003533 0.000308282 0.000163940 0.001045308 -0.000038362 0.000705809 0.001543656 -0.000064799 -0.000034611 -0.000099988 0.000022551 -0.000043673 -0.000026761 0.000032212 0.000083677 -0.000044228 -0.000042873 -0.000036259 -0.000005411 0.000059832 -0.000053838 0.000020276 -0.000005599 0.000057948 0.000060579 0.000089745 0.000055552 0.000025642 0.000035044 0.000032207 -0.000014273 -0.000036438 -0.000027402 -0.000035283 211.98039999999992 AuxInfo=1/0/N:8,9,7,10,11,6,1,5,4,2,3/E:(1,2)/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCCCC3C3HHHHHHHHH/rB:;;;;s4;s1s6;s6;s6;s2s5s7;s3s4s5;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242066 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.98039999999992 0 1 AuxInfo=1/0/N:8,9,7,10,11,6,1,5,4,2,3/E:(1,2)/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCCCC3C3HHHHHHHHH/rB:;;;;s4;s1s6;s6;s6;s2s5s7;s3s4s5;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30491.inp" -scrdir="/scratch/" chk=000242066-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 000242066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 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 (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| 0.001581 0.000334 0.012360 0.003843 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.734664e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.7514714489 129 295 129 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.98039999999992 AuxInfo=1/0/N:8,9,7,10,11,6,1,5,4,2,3/E:(1,2)/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCCCC3C3HHHHHHHHH/rB:;;;;s4;s1s6;s6;s6;s2s5s7;s3s4s5;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.574136 0.000000 4.772252 4.670786 0.000000 3.406157 4.104644 2.342944 0.000000 3.536523 2.332001 2.341785 2.359251 0.000000 3.011828 3.682494 3.705833 1.485308 2.816880 0.000000 2.044531 2.461113 4.143638 2.454067 2.460119 1.549055 0.000000 4.387090 3.927735 4.334657 2.503318 3.341397 1.564293 2.505588 0.000000 3.304117 4.992999 4.790709 2.460310 4.265136 1.541656 2.580203 2.536034 0.000000 2.868725 1.258248 3.649350 2.854763 1.398938 2.563104 1.533263 3.077179 3.936588 0.000000 3.770783 3.672094 1.260395 1.380789 1.429898 2.538283 2.898485 3.264272 3.771382 2.533506 0.000000 2.542828 2.611989 5.194456 3.425844 3.355711 2.208306 1.099100 2.712508 2.911357 2.159776 3.938800 0.000000 4.645388 4.152840 5.389939 3.463798 4.137744 2.213189 2.784327 1.104489 2.783144 3.536627 4.262191 2.535773 0.000000 5.191062 4.955635 4.477016 2.739974 4.031028 2.189286 3.469235 1.103458 2.764028 4.040243 3.613712 3.751374 1.790344 0.000000 4.732021 3.406597 4.065628 2.788195 2.853495 2.225693 2.742231 1.103773 3.512594 2.718166 3.065036 3.005048 1.791844 1.786216 0.000000 3.566078 5.150809 5.757961 3.424469 4.901127 2.186138 2.813775 2.799023 1.103284 4.283357 4.653411 2.710247 2.592009 3.151894 3.815207 0.000000 2.854558 5.312781 4.846353 2.699050 4.501799 2.196583 2.879166 3.510261 1.102121 4.231960 3.927781 3.341204 3.815783 3.766940 4.382548 1.787999 0.000000 4.343038 5.838249 4.970483 2.745257 4.850499 2.182199 3.529049 2.738913 1.105701 4.738413 4.119476 3.882906 3.071121 2.505196 3.765023 1.784904 1.797360 0.000000 4.031488 5.122887 2.549830 1.020733 3.278764 2.175039 3.353977 3.093508 2.590928 3.870370 2.043081 4.275825 4.045156 2.988457 3.522206 3.671156 2.696213 2.526144 0.000000 4.323824 2.559473 2.519005 3.266042 1.024721 3.828368 3.398200 4.195663 5.286588 2.082067 2.082670 4.207101 4.979590 4.840765 3.525925 5.917548 5.502647 5.838627 4.098675 0.000000 C6H9BrN2O2 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 0 211.98039999999992 AuxInfo=1/0/N:8,9,7,10,11,6,1,5,4,2,3/E:(1,2)/CRV:4.3,5.3,10.1,11.1/rA:20BrO1O1NNCCCCC3C3HHHHHHHHH/rB:;;;;s4;s1s6;s6;s6;s2s5s7;s3s4s5;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.9564970 0.6658758 0.5930680 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= 3486 NPrTT= 17448 LenC2= 3390 LenP2D= 12284. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.77D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -506.485831615406 -505.884085826828 0.601745788578 -506.438785541045 -0.554699714217 -506.775719451673 -0.336933910628 -506.782945227723 -0.007225776050 -506.795939469076 -0.012994241352 -506.797688585470 -0.001749116394 -506.798037300083 -0.000348714613 -506.798055778271 -0.000018478189 -506.798056691364 -0.000000913092 -506.798056958467 -0.000000267103 -506.798056971660 -0.000000013193 -506.798056972503 -0.000000000843 -506.798056972575 -0.000000000072 -506.798056972572 0.000000000003 -506.798056973 15 4.956288770996e+02 -2.421556265573e+03 7.973778600523e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327013. IVT= 70273 IEndB= 70273 NGot= 939524096 MDV= 904295519 LenX= 904295519 LenY= 904278437 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523763 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36262836. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.73D-15 1.59D-09 XBig12= 1.59D+02 4.81D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.73D-15 1.59D-09 XBig12= 5.18D+01 1.45D+00. 60 vectors produced by pass 2 Test12= 5.73D-15 1.59D-09 XBig12= 2.07D-01 5.66D-02. 60 vectors produced by pass 3 Test12= 5.73D-15 1.59D-09 XBig12= 1.30D-04 9.98D-04. 39 vectors produced by pass 4 Test12= 5.73D-15 1.59D-09 XBig12= 1.69D-08 1.52D-05. 4 vectors produced by pass 5 Test12= 5.73D-15 1.59D-09 XBig12= 2.09D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 5.73D-15 1.59D-09 XBig12= 5.13D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 286 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.195 0.424 95.818 1.752 -1.058 94.796 180.920 0.952 155.909 16.298 -8.744 192.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.600S 2018-01-18T16:20:13.000+01:00 -18.77262 -18.75404 -14.06262 -14.04842 -10.05270 -10.04252 -10.00149 -9.99107 -9.92127 -9.92096 -0.99518 -0.97542 -0.89449 -0.85690 -0.78414 -0.73846 -0.67883 -0.65360 -0.61611 -0.58757 -0.55438 -0.51218 -0.45922 -0.45033 -0.43818 -0.42027 -0.40032 -0.39270 -0.38547 -0.38191 -0.36816 -0.36252 -0.35876 -0.34651 -0.32644 -0.26583 -0.26389 -0.25707 -0.24629 -0.23940 -0.22698 -0.10797 -0.04886 0.00493 0.02893 0.03491 0.03925 0.05964 0.06637 0.08277 0.09244 0.09445 0.09928 0.11778 0.12296 0.13426 0.13977 0.15186 0.15982 0.16950 0.17576 0.19255 0.19382 0.22544 0.23941 0.26017 0.26440 0.27454 0.29345 0.31565 0.32015 0.32842 0.34216 0.36082 0.37616 0.38013 0.38558 0.39817 0.41267 0.43058 0.43429 0.45705 0.45846 0.47332 0.49264 0.50888 0.52606 0.55757 0.58141 0.60329 0.65030 0.71552 0.71894 0.76234 0.77223 0.78926 0.81067 0.82175 0.84468 0.86108 0.88751 0.91408 0.94500 0.98891 1.01778 1.03068 1.05148 1.08131 1.10568 1.12773 1.15001 1.17433 1.24007 1.29071 1.36538 1.40470 1.63182 1.66535 7.01909 22.32844 22.40643 22.49759 22.57994 22.60388 22.61651 31.43923 31.46337 41.52158 41.53181 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 Br O O N N C C C C C C H H H H H H H H H 0.044027 -0.196021 -0.253568 -0.373221 -0.362569 0.301124 -0.599927 -0.671190 -0.717873 0.200394 0.186031 0.324972 0.224435 0.231108 0.244788 0.235005 0.257532 0.221361 0.340258 0.363335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O N N C C C C C C 0.044027 -0.196021 -0.253568 -0.032963 0.000766 0.301124 -0.274955 0.029142 -0.003976 0.200394 0.186031 0.00000 -1.09252133e-01 1.96680895e+00 4.62241889e-01 1.04195158e+02 4.24077875e-01 9.58180610e+01 1.75246406e+00 -1.05792169e+00 9.47964923e+01 -12.5106 -4.2582 -0.0008 -0.0007 -0.0006 11.9134 60.7295 125.6521 134.1568 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.6878 125.6082 134.1537 158.7438 172.8852 214.1143 243.6727 263.4197 302.9985 332.6951 361.6750 443.9766 477.6112 497.7489 530.1468 536.1189 574.4017 612.2552 694.4162 735.6098 763.9886 860.5723 889.1598 917.3005 920.8453 953.1856 1006.9747 1017.8318 1147.2267 1165.3607 1183.3005 1232.9341 1270.8558 1295.2943 1364.2242 1370.2783 1384.4094 1393.9970 1415.7167 1461.4365 1464.9739 1480.5739 1488.2078 1636.9773 1676.6559 2991.0568 2994.1017 3087.4233 3094.2498 3099.4989 3110.5981 3121.2367 3530.2903 3570.6122 12.6779 3.5718 8.1967 4.8333 6.1736 1.0927 1.2956 2.9231 2.6741 3.3150 5.2243 3.7773 4.9336 3.7585 4.2718 1.3698 4.8039 3.5310 3.1832 3.1156 2.7099 3.6828 3.6360 2.8037 1.9609 1.6110 1.3788 2.1805 1.5799 1.9570 1.8121 4.7440 1.5073 4.1131 1.7209 6.9013 1.2025 1.3363 1.3155 1.0546 1.0483 1.0744 1.0594 8.3432 5.5405 1.0353 1.0366 1.0991 1.1003 1.1005 1.1001 1.0880 1.0771 1.0778 0.0275 0.0332 0.0869 0.0718 0.1087 0.0295 0.0453 0.1195 0.1446 0.2162 0.4026 0.4387 0.6631 0.5486 0.7074 0.2320 0.9338 0.7799 0.9044 0.9933 0.9319 1.6069 1.6937 1.3900 0.9797 0.8624 0.8237 1.3309 1.2251 1.5659 1.4950 4.2489 1.4343 4.0659 1.8871 7.6348 1.3579 1.5299 1.5535 1.3271 1.3255 1.3876 1.3824 13.1724 9.1767 5.4574 5.4753 6.1727 6.2070 6.2290 6.2717 6.2453 7.9089 8.0957 0.0744 0.2698 2.4512 0.2588 1.3228 0.2274 0.5425 2.2617 0.5769 6.4771 15.6675 2.6470 4.7028 40.4427 16.8137 55.1712 12.3146 3.7269 11.4090 110.7370 74.2912 0.5433 12.1635 3.2971 4.0682 5.1108 5.2648 14.2711 29.0618 5.3667 3.4374 22.3716 16.0306 200.7310 4.3644 249.7256 13.1613 31.3581 1.4185 5.6385 2.5688 4.0070 12.7485 242.7826 560.2153 11.0914 21.5634 8.7901 23.2102 20.9103 13.0741 2.6102 64.9565 43.3244 35 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.16 0.05 0.14 0.12 -0.16 -0.27 -0.47 0.07 0.23 -0.09 -0.04 -0.07 -0.11 -0.02 -0.04 -0.02 -0.03 -0.12 -0.05 -0.03 -0.08 0.02 0.06 -0.11 0.00 -0.07 -0.21 0.00 -0.07 -0.15 -0.25 0.01 0.05 -0.15 -0.03 -0.01 0.05 0.13 -0.16 0.00 0.02 -0.14 0.05 0.08 -0.02 0.09 -0.08 -0.27 -0.09 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