Gaussian 09 GINC-KIMIK2073 CBGUSER 000198709 EM64L-G09RevD.01 3-Nov-2017 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 232.01639999999986 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,8,13,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:20BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s6;s3s4s6;s1s6;s7;s9;s10s11;s2s3s5;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23951.inp" -scrdir="/scratch/" chk=000198709.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 000198709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 0 0 0 0 0 0 0 0 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 R21 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 9 10 10 11 11 12 9 7 13 8 13 8 17 18 13 19 20 7 8 9 10 11 12 14 12 15 16 1.9239 1.377 1.3675 1.3346 1.4122 1.4345 1.0148 1.0148 1.3735 1.0083 1.0072 1.4339 1.4528 1.4183 1.4377 1.3698 1.3677 1.0921 1.4288 1.0901 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 8 17 13 13 19 7 7 8 2 2 6 3 3 4 1 1 6 7 7 12 9 9 12 10 10 11 2 2 3 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 17 18 18 19 20 20 8 9 9 6 10 10 4 6 6 6 11 11 12 14 14 12 15 15 11 16 16 3 5 5 116.7804 117.8724 114.3814 114.383 113.2011 120.3312 120.3883 119.2805 116.6875 117.0447 126.2677 122.0989 117.8326 120.0685 114.9314 121.5552 123.5135 119.4909 117.6216 122.8875 119.9155 117.7938 122.2906 119.2594 122.121 118.6196 120.8244 120.9703 118.2053 125.0056 119.0158 115.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 13 13 8 8 17 17 18 18 19 19 20 20 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 1 1 6 6 7 7 14 14 9 9 15 15 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 8 8 13 13 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 10 3 5 4 6 2 5 3 6 3 6 2 3 2 3 2 10 2 10 3 4 3 4 1 11 1 11 12 14 12 14 12 15 12 15 11 16 11 16 10 16 10 16 -0.0071 179.9875 0.0264 179.953 -179.9886 0.0104 -0.0285 -179.9571 -113.5829 66.4181 113.5482 -66.4508 -179.9542 -0.0211 0.0214 179.9546 -0.0085 179.997 179.992 -0.0024 0.0066 -179.9945 -179.994 0.0049 -179.9952 0.0024 0.0054 -179.997 -179.9938 0.005 0.0008 179.9997 179.997 -0.0026 -0.0007 179.9998 0.0009 -179.9995 -179.9978 0.0017 -0.001 179.9994 179.9985 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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= 4186 NPrTT= 21394 LenC2= 3998 LenP2D= 14217. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.38D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01163 0.01403 0.01502 0.01650 0.01736 0.01841 0.01898 0.01933 0.01966 0.02028 0.02042 0.02096 0.02121 0.02194 0.02226 0.02333 0.04934 0.11815 0.12620 0.15424 0.15764 0.16004 0.16018 0.16053 0.16720 0.21800 0.22725 0.23761 0.24796 0.24963 0.25346 0.25659 0.26346 0.31637 0.34576 0.34620 0.34784 0.36217 0.37751 0.38373 0.41467 0.42392 0.43991 0.44977 0.46202 0.46347 0.47277 0.48477 0.48913 0.49753 0.50411 0.51436 0.60712 1.07691 RFO step: Lambda=-1.93902453D-06. 1 2 3 0.00151293 0.00000397 0.00000000 0.00000242 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.78224 2.61044 2.56109 2.56120 2.60532 2.59165 1.92315 1.92509 2.59937 1.91941 1.91998 2.76803 2.77914 2.70182 2.70435 2.64324 2.63228 2.06570 2.69336 2.06461 2.06928 2.03244 2.06303 2.13878 2.03199 2.11241 2.08285 2.07644 2.12387 1.99343 2.03113 2.25863 2.14589 2.04395 2.09334 1.99873 2.12559 2.15886 2.16193 1.97146 2.14980 2.10875 2.04284 2.13160 2.08041 2.10323 2.09955 2.10295 2.10323 2.07701 2.20598 2.05697 2.02023 -0.00005 3.14054 -0.00010 -3.13914 3.14123 -0.00380 0.00205 3.14114 3.13753 -0.00055 -0.00206 -3.14014 -3.13951 0.00436 -0.00526 3.13861 -0.00156 3.14106 3.14006 -0.00051 0.00354 3.14137 -3.13808 -0.00025 -3.13858 0.00116 0.00304 -3.14040 -3.14121 0.00071 -0.00058 3.14133 3.13921 -0.00138 -0.00071 -3.14130 0.00108 -3.14105 -3.14085 0.00021 -0.00045 -3.14152 3.14015 -0.00092 0.00019 0.00011 -0.00008 0.00035 -0.00019 0.00027 0.00036 0.00025 0.00017 0.00005 0.00006 0.00003 0.00002 -0.00010 -0.00009 0.00012 0.00027 0.00001 -0.00017 0.00009 0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00005 -0.00013 0.00000 0.00013 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00006 -0.00010 0.00004 0.00015 -0.00011 -0.00003 0.00000 -0.00003 0.00004 0.00006 -0.00015 0.00009 -0.00006 0.00005 0.00001 0.00008 -0.00010 0.00002 0.00000 0.00004 0.00002 -0.00007 -0.00005 0.00009 -0.00007 0.00002 0.00010 -0.00004 0.00008 -0.00006 0.00003 -0.00006 0.00008 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00007 0.00008 -0.00009 0.00006 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00125 0.00000 -0.00002 0.00005 -0.00022 0.00038 0.00025 0.00014 0.00016 0.00008 0.00008 0.00035 0.00005 -0.00036 -0.00009 0.00025 0.00027 0.00002 -0.00007 0.00004 0.00003 -0.00014 0.00004 0.00005 0.00124 -0.00130 -0.00055 -0.00020 0.00073 0.00009 -0.00016 0.00008 -0.00008 0.00007 0.00001 0.00049 -0.00017 -0.00032 0.00040 -0.00066 0.00027 0.00007 -0.00025 0.00018 -0.00010 -0.00048 0.00058 -0.00009 0.00001 0.00007 0.00024 -0.00016 -0.00009 0.00049 0.00076 0.00020 -0.00027 -0.00008 0.00075 -0.00083 -0.00037 0.00177 0.00092 0.00352 0.00267 0.00087 0.00045 -0.00104 -0.00146 -0.00051 -0.00079 -0.00051 -0.00079 -0.00014 0.00077 -0.00014 0.00077 0.00020 0.00036 0.00020 0.00036 0.00048 0.00030 0.00074 0.00056 0.00029 0.00041 0.00014 0.00026 -0.00022 -0.00029 -0.00003 -0.00010 -0.00023 -0.00016 -0.00035 -0.00028 0.00022 0.00028 -0.00008 0.00038 -0.00020 0.00020 0.00057 0.00048 0.00029 0.00003 0.00002 -0.00023 -0.00015 -0.00014 -0.00023 0.00005 0.00037 0.00001 -0.00044 0.00020 -0.00001 0.00012 -0.00007 0.00027 -0.00156 0.00129 -0.00034 0.00013 0.00024 0.00013 0.00024 -0.00037 -0.00017 0.00019 -0.00002 -0.00031 -0.00001 0.00034 0.00012 0.00022 -0.00034 -0.00003 0.00008 -0.00005 0.00031 -0.00048 0.00017 -0.00016 0.00016 0.00000 0.00001 -0.00016 0.00016 -0.00057 0.00077 0.00078 -0.00175 -0.00268 0.00334 -0.00220 0.00028 0.00211 -0.00403 -0.00003 -0.00617 -0.00034 -0.00260 0.00452 0.00227 0.00164 0.00027 0.00246 0.00109 -0.00307 0.00351 -0.00401 0.00256 -0.00176 -0.00120 -0.00079 -0.00023 -0.00162 -0.00158 -0.00033 -0.00028 0.00101 0.00009 0.00050 -0.00041 -0.00042 0.00010 -0.00046 0.00005 0.00034 -0.00016 0.00126 0.00075 0.00147 0.00027 -0.00010 0.00043 -0.00042 0.00058 0.00081 0.00062 0.00045 0.00010 0.00011 0.00012 -0.00010 -0.00050 -0.00031 0.00030 0.00064 0.00003 -0.00051 0.00024 0.00002 -0.00002 -0.00003 0.00033 -0.00032 -0.00001 -0.00088 -0.00007 0.00097 0.00022 0.00007 -0.00030 -0.00024 0.00025 -0.00001 0.00017 -0.00018 0.00001 0.00051 -0.00044 -0.00007 0.00004 -0.00017 0.00013 0.00022 -0.00096 0.00075 -0.00025 0.00018 0.00007 0.00025 -0.00032 0.00007 -0.00008 0.00153 0.00098 -0.00202 -0.00275 0.00409 -0.00302 -0.00008 0.00389 -0.00311 0.00349 -0.00351 0.00053 -0.00215 0.00348 0.00080 0.00114 -0.00052 0.00195 0.00030 -0.00321 0.00428 -0.00415 0.00334 -0.00155 -0.00084 -0.00059 0.00013 -0.00114 -0.00128 0.00041 0.00028 0.00129 0.00050 0.00065 -0.00015 -0.00063 -0.00019 -0.00049 -0.00005 0.00012 -0.00032 0.00091 0.00048 3.78371 2.61071 2.56098 2.56163 2.60490 2.59223 1.92396 1.92571 2.59982 1.91952 1.92008 2.76815 2.77904 2.70133 2.70404 2.64354 2.63292 2.06574 2.69284 2.06485 2.06929 2.03242 2.06301 2.13910 2.03168 2.11240 2.08196 2.07637 2.12485 1.99365 2.03120 2.25833 2.14565 2.04421 2.09332 1.99890 2.12541 2.15887 2.16244 1.97102 2.14973 2.10879 2.04267 2.13173 2.08062 2.10227 2.10030 2.10270 2.10341 2.07708 2.20623 2.05665 2.02030 -0.00013 -3.14111 0.00088 -3.14116 3.13848 0.00030 -0.00098 3.14105 3.14142 -0.00366 0.00143 3.13954 -3.13899 0.00221 -0.00178 3.13941 -0.00042 3.14055 -3.14117 -0.00021 0.00033 -3.13753 3.14095 0.00309 -3.14013 0.00033 0.00245 -3.14028 3.14083 -0.00057 -0.00017 -3.14157 3.14050 -0.00089 -0.00007 -3.14145 0.00044 -3.14124 -3.14135 0.00016 -0.00033 3.14135 3.14106 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000096 0.007761 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.108990e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 9 10 10 11 11 12 9 7 13 8 13 8 17 18 13 19 20 7 8 9 10 11 12 14 12 15 16 2.0015 1.3814 1.3553 1.3553 1.3787 1.3714 1.0177 1.0187 1.3755 1.0157 1.016 1.4648 1.4707 1.4297 1.4311 1.3987 1.3929 1.0931 1.4253 1.0925 1.095 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 8 8 8 17 13 13 19 7 7 8 2 2 6 3 3 4 1 1 6 7 7 12 9 9 12 10 10 11 2 2 3 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 17 18 18 19 20 20 8 9 9 6 10 10 4 6 6 6 11 11 12 14 14 12 15 15 11 16 16 3 5 5 116.4501 118.2031 122.543 116.4246 121.0323 119.3383 118.9712 121.6891 114.2149 116.3753 129.4098 122.9507 117.11 119.9393 114.5188 121.7873 123.6935 123.8693 112.9564 123.1742 120.8224 117.046 122.1316 119.1985 120.5062 120.2952 120.4902 120.5061 119.0037 126.3935 117.8558 115.7505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 13 13 7 7 13 13 8 8 17 17 18 18 19 19 20 20 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 1 1 6 6 7 7 14 14 9 9 15 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 8 8 13 13 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 10 3 5 4 6 2 5 3 6 3 6 2 3 2 3 2 10 2 10 3 4 3 4 1 11 1 11 12 14 12 14 12 15 12 15 11 16 11 16 10 16 10 -0.0031 -180.0603 -0.0056 -179.8595 179.9794 -0.2175 0.1173 179.974 179.7673 -0.0316 -0.1179 180.0832 -179.8808 0.2498 -0.3015 179.8291 -0.0891 179.9697 -180.0878 -0.029 0.2026 -180.0127 180.2011 -0.0142 -179.8272 0.0666 0.1743 -179.9318 180.022 0.0405 -0.0334 -180.0149 179.8633 -0.0792 -0.0409 -179.9835 0.0617 -179.9686 -179.9577 0.0119 -0.0255 180.0044 179.9172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.00628 -0.00735 0.01131 0.00540 0.00149 0.00015 0.00041 -0.00032 0.00001 -0.00073 0.00063 0.00029 0.00037 0.00021 0.00042 0.00031 0.00043 0.00123 0.01542 0.00723 0.00591 0.01830 0.00257 0.00566 -0.00188 -0.03298 0.00852 0.00927 0.02292 0.06477 0.07525 0.00000 0.06575 -0.04788 0.05869 -0.06347 0.00000 -0.02635 0.00000 0.01910 -0.00372 -0.00002 -0.00002 -0.00709 -0.00002 0.04719 -0.00001 0.01600 -0.00005 0.01783 0.00003 0.00009 0.01893 -0.00007 0.03316 -0.00053 -0.00048 0.03398 -1.02005 -0.59889 1.57660 0.00024 0.40048 -0.16525 -0.08917 -0.36402 -0.00038 -0.74801 -0.10218 -0.06706 0.19457 0.09461 0.51649 0.00000 0.68038 -0.04737 -0.52266 -0.00024 -0.28564 0.43567 -0.00096 0.26382 0.00110 -0.13098 -0.11612 -0.22745 -0.00020 -0.27781 0.12934 0.00315 -0.00099 -0.05502 -0.00009 -0.07525 0.03884 0.00042 -0.04871 -0.48165 -0.00087 0.07264 -0.05921 0.00030 -0.01848 -0.00037 -0.11012 0.14085 0.27713 0.11387 -0.17127 -0.01524 0.00113 0.43306 -0.00073 -0.47803 -1.08000 -1.79204 0.60358 0.59804 -0.32413 -1.16626 1.37432 -0.68845 0.21095 0.00042 -0.05654 -0.47403 0.26389 -0.15448 0.20318 0.25819 -0.43785 0.17759 0.57390 -0.51893 0.14791 -0.38548 0.08219 -0.08726 -0.03449 0.03891 0.00465 0.01606 0.00914 0.00106 0.01278 0.00003 -0.01330 -0.01125 0.00007 -0.01470 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21283 0.78810 1.30023 1.03089 1.34448 0.46784 0.25578 0.55773 0.02845 0.01119 0.01697 1.15970 0.83036 0.88052 0.74855 0.93746 1.10146 0.90185 -0.02921 0.24348 0.30572 1.15981 0.83021 0.89502 0.73605 1.03544 1.02855 0.85252 0.07147 0.09274 0.28257 1.15917 0.83117 0.82692 0.74004 1.21348 0.95734 0.95443 0.48609 0.24473 0.17505 1.15905 0.83136 0.82386 0.71817 0.95840 1.01020 1.19400 0.17963 0.17043 0.52819 1.17423 0.81386 0.74805 0.41573 0.90688 0.91476 0.82873 -0.22792 -0.13956 0.21665 1.17440 0.81383 0.76892 0.37581 0.87863 0.93169 0.76826 -0.02751 -0.01178 0.21062 1.17444 0.81401 0.77123 0.36364 0.89605 0.87285 0.75651 0.10542 0.08066 0.21744 1.17445 0.81378 0.74143 0.74138 0.92263 0.81191 0.82623 0.04314 -0.00287 0.28308 1.17436 0.81403 0.75455 0.53408 0.92885 0.93567 0.76504 0.03440 0.18373 0.22881 1.17433 0.81407 0.75260 0.52268 0.95198 0.90210 0.78424 0.16689 -0.04634 0.21872 1.17440 0.81411 0.75886 0.51465 0.94533 0.92432 0.74598 0.02289 0.06181 0.23905 1.17446 0.81431 0.78309 0.26234 0.86481 0.87309 0.78093 0.02975 0.30029 0.19320 0.51204 0.22190 0.51339 0.23187 0.51608 0.24269 0.49684 0.19119 0.49683 0.19117 0.49115 0.17113 0.49301 0.17612 0.0648 1.5241 -0.0013 1.5255 -69.2952 -82.9627 -85.9094 2.3464 -0.0068 -0.0029 10.0939 -3.5736 -6.5203 2.3464 -0.0068 -0.0029 148.2846 71.9484 0.0761 -4.9534 53.8278 -0.0139 25.5041 10.6319 0.0315 -0.0113 -1714.0061 -1319.9740 -101.2461 -142.2730 -0.2409 -88.6572 -0.1278 -0.0448 -0.0896 -580.2161 -416.8730 -244.2676 -0.0588 -0.0059 -44.9021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.01639999999986 AuxInfo=1/0/N:12,11,10,9,7,6,8,13,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:20BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s6;s3s4s6;s1s6;s7;s9;s10s11;s2s3s5;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.538934 0.000000 4.873489 2.440231 0.000000 3.179094 4.191954 2.293578 0.000000 7.005231 2.339003 2.332514 4.624237 0.000000 3.039670 2.500990 2.469753 2.506281 4.156916 0.000000 4.365689 1.381385 2.791459 3.762579 3.584140 1.464779 0.000000 3.518310 2.825217 1.355329 1.371440 3.573355 1.470656 2.464859 0.000000 2.001473 3.752856 3.828176 3.139364 5.580173 1.429744 2.459774 2.622365 0.000000 4.808026 2.399571 4.221993 4.997807 4.738568 2.507178 1.431081 3.795281 2.814464 0.000000 2.854154 4.228778 4.952291 4.533534 6.366719 2.487816 2.849362 3.887372 1.398743 2.446695 0.000000 4.218301 3.685281 5.100741 5.302450 6.000283 2.876768 2.455818 4.339785 2.435763 1.392942 1.425263 0.000000 5.669789 1.355269 1.378674 3.563863 1.375529 2.781809 2.326533 2.346021 4.204707 3.625081 5.026881 4.781384 0.000000 5.901081 2.570412 4.799106 5.906916 4.793749 3.478762 2.159988 4.624831 3.907078 1.093124 3.451903 2.180574 3.920187 0.000000 2.878833 5.321066 5.938341 5.228545 7.447532 3.472051 3.941904 4.785387 2.168331 3.434341 1.092546 2.189994 6.098964 4.357468 0.000000 5.026502 4.563629 6.165051 6.382539 6.902199 3.971627 3.451482 5.434579 3.421800 2.165159 2.178045 1.095015 5.751094 2.530261 2.507381 0.000000 2.353096 4.865774 3.244893 1.017685 5.573491 2.759077 4.181366 2.101929 2.895590 5.234778 4.268998 5.270287 4.430387 6.235976 4.779348 6.302246 0.000000 4.099968 4.677912 2.408702 1.018712 4.599280 3.396316 4.503374 2.040122 4.150708 5.826020 5.540464 6.248622 3.785270 6.663099 6.247246 7.337384 1.772673 0.000000 7.364787 3.259432 2.497713 4.657108 1.015710 4.722240 4.394716 3.848619 6.148443 5.641659 7.073952 6.845604 2.071919 5.773694 8.132790 7.792512 5.660144 4.408576 0.000000 7.715078 2.519968 3.259419 5.546998 1.016008 4.748914 3.891638 4.403172 6.130504 4.815583 6.740244 6.165181 2.068385 4.637317 7.832692 6.959895 6.462458 5.588438 1.774301 0.000000 1.0596307 0.4109488 0.2961109 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= 142 142 142 142 142 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 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 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 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= 4186 NPrTT= 21394 LenC2= 3994 LenP2D= 14180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.76D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -540.515653907259 -540.596326173485 -0.080672266226 -540.693972387302 -0.097646213817 -540.260322519115 0.433649868187 -540.686599102668 -0.426276583553 -540.739496742624 -0.052897639957 -540.739822557324 -0.000325814699 -540.739880647148 -0.000058089824 -540.739888838717 -0.000008191569 -540.739892819096 -0.000003980379 -540.739892970273 -0.000000151177 -540.739892976267 -0.000000005994 -540.739892978036 -0.000000001769 -540.739892978077 -0.000000000041 -540.739892978093 -0.000000000016 -540.739892978092 0.000000000001 -540.739892978 16 5.296988607972e+02 -2.684598621095e+03 8.989372425202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 402653184 MDV= 346543375 LenX= 346543375 LenY= 346521909 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.55058350e-02 5.99632980e-01 -5.16039807e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.032423027 -0.012540153 0.000001456 0.014232461 -0.005367110 0.000038643 0.016171325 0.014107433 0.000056103 0.014378834 0.006719385 -0.000014291 -0.006818330 -0.002270617 0.000040517 0.000889744 -0.007283329 -0.000008420 0.005263667 0.014365649 0.000024596 0.004744931 -0.008324288 0.000013781 0.009512822 -0.007977445 -0.000003984 0.023028342 0.001541061 -0.000002901 -0.013394192 0.017006419 0.000001440 -0.020184218 -0.001566374 -0.000003986 -0.014100295 0.000155090 -0.000158126 0.001245472 0.000186660 0.000000444 -0.001707478 -0.002969345 0.000000308 -0.000943082 0.002123560 0.000001122 -0.000701082 -0.004354059 -0.003936301 -0.000685575 -0.004358339 0.003937990 0.001564817 -0.008763140 0.000006023 -0.000075136 0.009568941 0.000005585 0.032423027 0.008762887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.783867398779 -540.783918894031 -0.000051495252 -540.783905538029 0.000013356002 -540.783921157767 -0.000015619738 -540.783921728986 -0.000000571219 -540.783921738375 -0.000000009389 -540.783921745885 -0.000000007510 -540.783921746207 -0.000000000322 -540.783921746214 -0.000000000007 -540.783921746236 -0.000000000022 -540.783921746 10 5.293771080531e+02 -2.674988611689e+03 8.944028459684e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 402653184 MDV= 346543375 LenX= 346543375 LenY= 346521909 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.40753 -0.72919 0.11412 -0.45531 -0.00964 0.02486 -0.03238 0.03805 0.00768 0.01897 -0.00796 -0.00733 0.01579 0.00228 -0.01442 -0.00669 -0.01587 0.01601 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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0.23621 0.31969 1.15962 0.83048 0.87519 0.71873 0.99843 1.03228 0.93848 0.09134 0.15565 0.32668 1.15908 0.83126 0.82222 0.74622 1.01792 0.95508 1.17918 0.19024 0.18186 0.52120 1.15906 0.83135 0.82244 0.72414 0.95440 1.00110 1.20051 0.18352 0.17564 0.53751 1.17424 0.81395 0.74243 0.45706 0.88515 0.89822 0.85173 -0.23540 -0.13406 0.22962 1.17443 0.81385 0.76807 0.39558 0.87815 0.91853 0.76707 -0.02845 -0.00872 0.21626 1.17445 0.81401 0.77739 0.27043 0.90011 0.87037 0.76326 0.07182 0.02541 0.18319 1.17456 0.81381 0.74437 0.73777 0.89599 0.77952 0.82862 -0.00498 0.07668 0.27489 1.17437 0.81404 0.75423 0.54521 0.92253 0.93335 0.76259 0.03399 0.18317 0.23308 1.17436 0.81410 0.75330 0.52223 0.94356 0.89223 0.78893 0.16663 -0.05114 0.23237 1.17442 0.81413 0.75817 0.52377 0.93495 0.92242 0.74588 0.03012 0.06493 0.24318 1.17442 0.81432 0.78374 0.23317 0.86821 0.88406 0.78415 0.01936 0.30057 0.18930 0.51178 0.22447 0.51254 0.23604 0.51448 0.24839 0.48256 0.21565 0.48704 0.18315 0.48932 0.18318 0.48897 0.18218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br N N N N C C C C C C C C H H H H H H H -0.011984 -0.101661 -0.126879 -0.604257 -0.589671 0.317062 0.105218 0.149559 -0.321234 -0.356557 -0.236576 -0.211966 -0.051311 0.263750 0.251414 0.237134 0.301794 0.329806 0.327503 0.328855 0.00000 3.05115248e-01 -3.22938738e-01 5.96288084e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7755 -0.8208 0.0152 1.1293 -69.9398 -73.4748 -89.7874 -3.4550 0.4221 -0.1872 7.7942 4.2592 -12.0534 -3.4550 0.4221 -0.1872 153.0868 27.7329 1.7979 22.6133 39.3978 1.5572 32.7058 17.8384 0.5612 0.5402 -1926.3330 -1147.9501 -103.1367 -149.5806 -11.5618 -173.9413 -1.1624 -25.5400 1.9641 -567.8595 -448.7654 -268.8969 -0.3542 -5.8931 -48.4403 0 -540.7839217 6.0E-9 1.811E-4 5.7948122,3.16659,-8.9614022,-2.5686829,0.3137859,-0.1391932 C01 [X(C8H7Br1N4)] 0.3051152 -0.3229387 0.0059629 @ -0.000156052 -0.000128817 -0.000039006 0.000218495 -0.000008739 -0.000096752 0.000410230 0.000307684 -0.000285257 0.000067592 0.000086002 -0.000103380 0.000280399 0.000152376 -0.000156769 -0.000064731 0.000132673 -0.000115256 -0.000144982 0.000092068 0.000067384 -0.000293776 0.000058919 0.000475130 0.000284815 -0.000088672 0.000004761 0.000279878 -0.000075988 -0.000054976 0.000132590 0.000400998 0.000027896 -0.000332212 -0.000143009 -0.000010352 -0.000343097 -0.000264590 0.000252294 0.000035336 -0.000006745 -0.000000176 -0.000075105 -0.000126736 -0.000005781 -0.000023930 -0.000005669 0.000008088 -0.000323559 -0.000162601 -0.000046399 0.000169189 -0.000181230 0.000013536 -0.000076836 -0.000122812 0.000015523 -0.000044244 0.000084889 0.000049492 232.01639999999986 AuxInfo=1/0/N:12,11,10,9,7,6,8,13,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:20BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s6;s3s4s6;s1s6;s7;s9;s10s11;s2s3s5;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000198709 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7BrN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.01639999999986 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,8,13,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:20BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s6;s3s4s6;s1s6;s7;s9;s10s11;s2s3s5;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24893.inp" -scrdir="/scratch/" chk=000198709-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 000198709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 0 0 0 0 0 0 0 0 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| 0.000476 0.000184 0.010988 0.002309 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.178227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.4247596255 145 335 145 45 45 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 0 232.01639999999986 AuxInfo=1/0/N:12,11,10,9,7,6,8,13,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:20BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s6;s3s4s6;s1s6;s7;s9;s10s11;s2s3s5;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.538934 0.000000 4.873490 2.440232 0.000000 3.179095 4.191954 2.293578 0.000000 7.005232 2.339003 2.332514 4.624237 0.000000 3.039670 2.500990 2.469752 2.506281 4.156916 0.000000 4.365689 1.381386 2.791459 3.762579 3.584140 1.464779 0.000000 3.518310 2.825217 1.355329 1.371440 3.573355 1.470656 2.464859 0.000000 2.001473 3.752856 3.828176 3.139364 5.580173 1.429744 2.459773 2.622365 0.000000 4.808026 2.399571 4.221992 4.997807 4.738567 2.507178 1.431080 3.795281 2.814463 0.000000 2.854154 4.228778 4.952291 4.533534 6.366719 2.487816 2.849362 3.887371 1.398743 2.446695 0.000000 4.218301 3.685280 5.100741 5.302449 6.000282 2.876768 2.455817 4.339785 2.435762 1.392941 1.425263 0.000000 5.669789 1.355269 1.378674 3.563863 1.375529 2.781808 2.326533 2.346021 4.204706 3.625081 5.026880 4.781384 0.000000 5.901082 2.570412 4.799106 5.906916 4.793750 3.478762 2.159989 4.624831 3.907077 1.093124 3.451903 2.180574 3.920187 0.000000 2.878833 5.321066 5.938341 5.228545 7.447531 3.472051 3.941904 4.785387 2.168331 3.434341 1.092546 2.189994 6.098964 4.357468 0.000000 5.026502 4.563629 6.165051 6.382539 6.902198 3.971627 3.451482 5.434579 3.421800 2.165159 2.178045 1.095016 5.751094 2.530261 2.507382 0.000000 2.353096 4.865774 3.244893 1.017685 5.573491 2.759076 4.181366 2.101929 2.895590 5.234778 4.268998 5.270287 4.430388 6.235976 4.779347 6.302245 0.000000 4.099968 4.677913 2.408702 1.018712 4.599281 3.396316 4.503374 2.040122 4.150708 5.826020 5.540464 6.248622 3.785271 6.663099 6.247246 7.337384 1.772673 0.000000 7.364787 3.259432 2.497713 4.657107 1.015710 4.722239 4.394716 3.848619 6.148443 5.641659 7.073952 6.845603 2.071919 5.773694 8.132789 7.792511 5.660144 4.408576 0.000000 7.715078 2.519968 3.259419 5.546998 1.016008 4.748914 3.891638 4.403172 6.130504 4.815582 6.740243 6.165180 2.068385 4.637317 7.832691 6.959894 6.462458 5.588438 1.774302 0.000000 C8H7BrN4 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 0 232.01639999999986 AuxInfo=1/0/N:12,11,10,9,7,6,8,13,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:20BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s6;s3s4s6;s1s6;s7;s9;s10s11;s2s3s5;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.0596308 0.4109488 0.2961109 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= 21394 LenC2= 3994 LenP2D= 14180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.76D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 142 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -540.569985170237 -540.630115543891 -0.060130373654 -540.613459813803 0.016655730088 -540.444231858435 0.169227955368 -540.771583255704 -0.327351397269 -540.781173625589 -0.009590369885 -540.783786064553 -0.002612438964 -540.783892417820 -0.000106353267 -540.783924694114 -0.000032276294 -540.783925916431 -0.000001222317 -540.783926201228 -0.000000284797 -540.783926257462 -0.000000056234 -540.783926263380 -0.000000005918 -540.783926265229 -0.000000001849 -540.783926265394 -0.000000000165 -540.783926265396 -0.000000000002 -540.783926265412 -0.000000000016 -540.783926265 17 5.293769075623e+02 -2.674988200251e+03 8.944026067976e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666041. IVT= 83641 IEndB= 83641 NGot= 402653184 MDV= 346543139 LenX= 346543139 LenY= 346521673 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= 10585 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= 402652835 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57588598. 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= 10585 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. 61 vectors produced by pass 0 Test12= 7.14D-15 1.59D-09 XBig12= 6.07D+02 1.42D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.14D-15 1.59D-09 XBig12= 1.51D+02 2.67D+00. 60 vectors produced by pass 2 Test12= 7.14D-15 1.59D-09 XBig12= 1.30D+00 1.82D-01. 60 vectors produced by pass 3 Test12= 7.14D-15 1.59D-09 XBig12= 8.64D-04 3.64D-03. 52 vectors produced by pass 4 Test12= 7.14D-15 1.59D-09 XBig12= 1.79D-07 3.83D-05. 12 vectors produced by pass 5 Test12= 7.14D-15 1.59D-09 XBig12= 1.11D-11 3.76D-07. 2 vectors produced by pass 6 Test12= 7.14D-15 1.59D-09 XBig12= 1.58D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.718 6.414 163.644 0.056 -0.004 49.306 444.301 4.732 358.640 0.255 -0.023 71.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT756.600S Fri Nov 3 09:04:31 2017 -14.02124 -14.01258 -13.99236 -13.98273 -10.00227 -10.00073 -9.97672 -9.95511 -9.94044 -9.92128 -9.92024 -9.90832 -0.92186 -0.86800 -0.82548 -0.79943 -0.78476 -0.74924 -0.69976 -0.67204 -0.60648 -0.59321 -0.55252 -0.52152 -0.50694 -0.48887 -0.46392 -0.45047 -0.42376 -0.41419 -0.40523 -0.40001 -0.38240 -0.34416 -0.34271 -0.33012 -0.32508 -0.28959 -0.27083 -0.25961 -0.25558 -0.23441 -0.21483 -0.19901 -0.18482 -0.07919 -0.06657 -0.04943 -0.01122 0.03219 0.03855 0.04496 0.05094 0.07244 0.08578 0.11143 0.11865 0.12430 0.12640 0.13369 0.15803 0.16835 0.19046 0.19840 0.20769 0.21578 0.23853 0.24725 0.25501 0.26419 0.27468 0.28639 0.28902 0.31467 0.33042 0.33603 0.34792 0.35193 0.35479 0.36187 0.36684 0.37695 0.38369 0.39686 0.40558 0.40944 0.41619 0.42553 0.42673 0.43810 0.45533 0.46182 0.47697 0.48791 0.50957 0.52102 0.52449 0.54512 0.56802 0.57400 0.58535 0.61172 0.61801 0.64163 0.66448 0.68191 0.72275 0.72844 0.77101 0.79362 0.80138 0.81848 0.86959 0.88539 0.92912 0.93723 0.94595 0.97320 0.99068 0.99711 1.06407 1.08166 1.11971 1.13979 1.16542 1.22116 1.24120 1.30340 1.38109 1.42396 1.49756 1.51728 8.27487 22.27104 22.45399 22.51621 22.57628 22.59509 22.65528 22.68509 22.76813 31.45536 31.47816 31.55951 31.57114 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 N N N N C C C C C C C C H H H H H H H -0.012012 -0.101503 -0.126820 -0.604245 -0.589646 0.317267 0.104872 0.149570 -0.321034 -0.356595 -0.236618 -0.211991 -0.051545 0.263755 0.251425 0.237159 0.301784 0.329805 0.327514 0.328857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N N N C C C C C C C C -0.012012 -0.101503 -0.126820 0.027344 0.066725 0.317267 0.104872 0.149570 -0.321034 -0.092840 0.014807 0.025168 -0.051545 0.00000 -1.62558706e-01 -4.13473032e-01 2.86394807e-03 2.07717540e+02 6.41353649e+00 1.63643961e+02 5.59441610e-02 -4.33803397e-03 4.93057795e+01 -0.0007 -0.0005 -0.0003 6.1501 8.4296 10.6228 40.2374 123.0950 171.0757 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 40.2310 123.0937 171.0757 194.7053 202.5983 251.0729 290.4424 316.2272 342.5879 455.1216 464.2443 465.2610 500.3259 523.7768 532.9647 537.6336 561.4591 569.1181 579.0555 675.3312 679.7405 719.0478 747.8597 773.5867 805.6648 860.9809 894.5618 924.5358 982.3981 1034.8632 1055.8245 1106.5605 1135.8562 1154.6230 1199.1372 1300.7540 1332.6933 1355.0194 1380.5500 1437.8603 1463.8055 1502.1013 1537.6749 1542.9145 1600.9219 1608.9146 1626.6951 3145.1859 3174.0782 3183.4524 3506.1573 3564.0263 3665.2970 3723.7575 5.9589 5.2243 12.6229 6.1086 5.0476 8.6364 5.9103 3.5173 3.5254 1.2126 3.2255 7.2194 7.0130 1.1469 1.0870 3.3032 2.5079 7.1938 1.5717 3.5979 6.5357 7.1579 5.8042 1.7984 3.5841 7.2456 1.4331 2.8136 1.3306 2.9488 2.5128 2.5916 1.5906 1.6618 1.6851 3.5084 5.7286 2.9383 3.1488 3.6571 3.9178 2.9497 5.2298 4.9319 1.5587 2.6897 2.3389 1.0878 1.0926 1.0988 1.0458 1.0441 1.1046 1.1058 0.0057 0.0466 0.2177 0.1364 0.1221 0.3208 0.2938 0.2072 0.2438 0.1480 0.4096 0.9208 1.0343 0.1854 0.1819 0.5625 0.4658 1.3728 0.3105 0.9668 1.7792 2.1805 1.9126 0.6341 1.3707 3.1646 0.6757 1.4170 0.7566 1.8606 1.6504 1.8697 1.2091 1.3053 1.4277 3.4974 5.9946 3.1786 3.5359 4.4547 4.9461 3.9213 7.2855 6.9175 2.3536 4.1023 3.6465 6.3399 6.4854 6.5610 7.5746 7.8139 8.7432 9.0344 0.0962 3.7821 1.5811 9.5494 3.8826 1.6719 0.3237 8.9228 10.6589 269.4877 0.2882 0.8111 6.3813 139.1346 22.5941 0.1356 45.7177 2.3043 70.2123 51.9457 6.9580 27.0953 17.0601 18.7912 45.1774 74.9105 2.1294 3.3866 1.1849 8.1466 8.9864 17.8731 5.1580 0.9755 21.3423 0.1262 15.3597 27.8710 64.6515 0.7484 39.7554 34.1145 242.2733 533.8353 654.8341 292.4959 127.4259 9.6541 3.5359 8.1758 94.4896 142.4357 101.9812 45.6731 35 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.40 0.00 0.00 0.28 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 -0.46 0.00 0.00 -0.45 0.00 0.00 0.29 0.00 0.00 0.38 0.00 0.00 -0.04 0.00 0.00 -0.28 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.18 0.00 0.00 0.31 0.00 0.00 0.16 0.00 0.00 -0.02 0.00 0.00 -0.32 0.00 0.00 0.51 0.00 0.00 0.28 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.40 0.00 0.00 0.18 0.27 0.10 0.00 -0.07 0.01 0.00 -0.25 -0.02 0.00 -0.22 -0.08 0.00 -0.24 0.21 0.00 -0.09 -0.13 0.00 -0.06 -0.08 0.00 -0.23 -0.09 0.00 -0.05 -0.17 0.00 -0.04 -0.09 0.00 -0.07 -0.16 0.00 -0.03 -0.13 0.00 -0.19 0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.16 0.00 0.00 -0.14 0.00 -0.21 -0.03 0.00 -0.16 -0.11 0.00 -0.39 0.25 0.00 -0.12 0.32 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.45 0.00 0.00 -0.29 0.00 0.00 -0.23 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.42 0.00 0.00 -0.33 0.00 0.00 -0.16 0.00 0.00 -0.51 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 0.18 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.29 0.00 0.00 0.24 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 0.54 0.00 0.00 -0.22 0.00 0.00 0.47 0.00 0.00 -0.03 0.00 0.00 0.25 0.00 0.00 0.15 0.00 0.00 -0.06 -0.14 0.16 0.00 0.17 -0.04 0.00 0.00 -0.09 0.00 -0.06 -0.27 0.00 0.03 0.22 0.00 0.08 -0.17 0.00 0.16 -0.12 0.00 0.03 -0.18 0.00 0.03 -0.06 0.00 0.15 -0.12 0.00 0.07 -0.08 0.00 0.12 -0.06 0.00 0.09 -0.01 0.00 0.11 -0.16 0.00 0.09 -0.14 0.00 0.10 -0.05 0.00 -0.06 -0.36 0.00 -0.15 -0.22 0.00 -0.20 0.29 0.00 0.21 0.39 0.00 0.00 0.00 0.01 0.00 0.00 0.36 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 -0.32 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.21 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 0.16 0.00 0.00 -0.26 0.00 0.00 0.53 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 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