Gaussian 09 GINC-KIMIK2023 CBGUSER 000226112 EM64L-G09RevD.01 9-Dec-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 193.9849999999999 0 1 AuxInfo=1/0/N:8,9,4,5,7,10,6,1,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s1s7;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12516.inp" -scrdir="/scratch/" chk=000226112.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 000226112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 6 4 5 6 8 11 12 9 13 14 7 10 15 16 17 18 19 20 21 22 23 24 1.97 1.2238 1.4833 1.491 1.3958 1.5286 1.1147 1.1135 1.5271 1.1112 1.1195 1.5214 1.5185 1.1118 1.1132 1.0974 1.0974 1.0962 1.0988 1.0947 1.0964 1.1061 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 3 3 3 8 8 11 3 3 3 9 9 13 2 2 3 6 6 6 10 10 15 4 4 4 17 17 18 5 5 5 20 20 21 1 1 1 7 7 23 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 8 11 12 11 12 12 9 13 14 13 14 14 3 7 7 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 23 24 23 24 24 117.184 123.804 118.9445 111.9042 108.7929 109.7216 109.9248 110.4348 105.8712 111.4617 109.0533 108.406 110.8915 109.7383 107.1621 120.0958 122.3346 117.5695 109.6478 110.1293 110.0024 110.6511 110.7309 105.618 112.0585 111.6769 111.1058 106.7983 107.482 107.4605 111.1427 112.4848 110.7966 107.2941 107.1736 107.7091 110.323 107.4078 107.4244 112.0015 111.9788 107.4759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 3 3 3 6 6 6 15 15 15 16 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 11 12 8 11 12 9 13 14 9 13 14 2 7 2 7 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 15 16 10 15 16 1 23 24 1 23 24 1 23 24 -96.3336 25.322 140.7173 80.639 -157.7055 -42.3101 -80.2802 42.4819 158.8374 102.5943 -134.6435 -18.288 -177.7013 2.4274 -0.7788 179.3499 -61.9709 57.8061 177.7743 177.0269 -63.1962 56.7721 60.5728 -179.6502 -59.6819 -59.5487 60.7841 -178.5951 178.7487 -60.9185 59.7022 60.5513 -179.1158 -58.4951 0.6226 -121.3626 122.6249 -179.5092 58.5056 -57.5069 179.5826 59.996 -60.8247 -58.7447 -178.3313 60.8481 58.0167 -61.5699 177.6094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 3828 NPrTT= 18573 LenC2= 3735 LenP2D= 12997. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 3.66D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00387 0.00397 0.00494 0.00516 0.00587 0.00808 0.01780 0.03627 0.04129 0.04206 0.04575 0.04836 0.05389 0.05418 0.05516 0.05535 0.05574 0.05609 0.05692 0.05795 0.08898 0.09407 0.09542 0.12560 0.12661 0.12973 0.14257 0.15703 0.15873 0.15990 0.16002 0.16003 0.16018 0.16060 0.16380 0.21759 0.22044 0.22069 0.22404 0.24100 0.24887 0.26873 0.29426 0.29660 0.29953 0.30597 0.31376 0.32136 0.32231 0.32331 0.32400 0.32504 0.32789 0.33014 0.33395 0.33669 0.33840 0.33961 0.34088 0.34139 0.34254 0.35036 0.37697 0.47059 0.76602 RFO step: Lambda=-6.56837145D-07. 1 2 3 0.00153696 0.00000175 0.00000000 0.00000288 0.00000252 0.00000252 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.84515 2.41096 2.79725 2.80719 2.62025 2.92133 2.09174 2.08426 2.91614 2.09045 2.08430 2.91198 2.89409 2.09239 2.08930 2.08709 2.08708 2.08874 2.08451 2.08933 2.08888 2.07494 2.07355 2.04820 2.17124 2.06374 1.97624 1.88054 1.91276 1.91430 1.91908 1.85675 1.96322 1.88478 1.87684 1.93161 1.91296 1.89228 2.12542 2.10486 2.05290 1.90985 1.92132 1.93643 1.91141 1.92131 1.86305 1.93952 1.93922 1.92678 1.88258 1.88870 1.88512 1.92214 1.94788 1.92451 1.89472 1.88886 1.88423 1.91128 1.84077 1.84330 1.96974 1.96791 1.92208 -1.45977 0.66044 2.67384 1.68077 -2.48220 -0.46881 -1.55718 0.57946 2.61815 1.58539 -2.56115 -0.52246 -3.14141 0.00341 -0.00088 -3.13924 -1.08781 1.00853 3.09961 3.09425 -1.09260 0.99848 1.05828 -3.12857 -1.03749 -1.09240 1.01332 3.10743 3.08079 -1.09667 0.99744 0.99457 3.10030 -1.08878 0.11735 -1.98411 2.24074 -3.02743 1.15430 -0.90404 -3.13499 1.10344 -1.08822 -1.02750 -3.07225 1.01928 1.01571 -1.02904 3.06249 -0.00010 0.00045 -0.00008 0.00000 0.00003 -0.00002 -0.00003 -0.00003 0.00005 0.00001 -0.00006 0.00013 0.00007 -0.00002 -0.00003 0.00004 0.00007 0.00006 0.00003 0.00008 0.00004 0.00001 0.00000 0.00009 0.00003 -0.00012 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00016 -0.00017 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00007 -0.00006 0.00001 0.00000 0.00005 -0.00003 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00059 0.00061 -0.00021 0.00012 0.00026 -0.00006 -0.00012 -0.00010 0.00014 0.00008 -0.00021 0.00039 0.00013 -0.00004 -0.00010 0.00018 0.00028 0.00020 0.00017 0.00035 0.00013 0.00004 0.00003 0.00027 0.00028 -0.00060 0.00017 -0.00050 0.00027 -0.00030 0.00030 0.00004 0.00021 0.00016 0.00008 -0.00010 -0.00005 -0.00031 0.00020 0.00048 -0.00069 -0.00013 -0.00008 -0.00008 0.00004 -0.00005 0.00031 0.00056 -0.00041 -0.00052 0.00017 0.00000 0.00022 -0.00025 0.00009 -0.00028 0.00027 0.00021 -0.00002 0.00031 -0.00009 0.00003 -0.00014 -0.00007 -0.00002 -0.00133 -0.00196 -0.00204 -0.00020 -0.00083 -0.00091 0.00056 0.00068 0.00044 -0.00050 -0.00038 -0.00062 -0.00060 -0.00001 0.00054 0.00113 -0.00062 -0.00031 -0.00064 0.00012 0.00043 0.00010 0.00007 0.00038 0.00005 0.00106 0.00129 0.00114 0.00079 0.00102 0.00086 0.00127 0.00150 0.00134 0.00141 0.00149 0.00120 0.00082 0.00091 0.00062 0.00043 0.00042 0.00063 0.00028 0.00027 0.00048 0.00066 0.00065 0.00085 -0.00024 -0.00002 -0.00008 -0.00008 -0.00009 -0.00001 0.00002 0.00003 0.00008 -0.00001 0.00001 0.00011 0.00014 -0.00002 -0.00006 -0.00006 -0.00004 0.00001 -0.00007 -0.00009 0.00001 0.00000 -0.00002 0.00009 -0.00007 -0.00003 0.00002 0.00014 0.00004 -0.00027 0.00013 -0.00006 0.00012 -0.00031 -0.00005 0.00012 0.00014 -0.00005 -0.00016 0.00028 -0.00012 0.00023 -0.00043 -0.00005 0.00002 0.00010 0.00012 0.00013 -0.00018 0.00004 -0.00003 -0.00003 0.00007 0.00002 0.00005 -0.00007 0.00005 -0.00001 -0.00004 0.00029 0.00014 0.00031 -0.00020 -0.00022 -0.00025 0.00066 0.00043 0.00045 0.00036 0.00013 0.00015 0.00042 0.00044 0.00020 0.00070 0.00072 0.00048 -0.00021 -0.00086 -0.00051 -0.00116 -0.00024 -0.00031 -0.00032 -0.00023 -0.00030 -0.00031 -0.00008 -0.00015 -0.00016 0.00087 0.00098 0.00091 0.00109 0.00120 0.00113 0.00099 0.00109 0.00103 0.00041 0.00051 0.00067 0.00106 0.00115 0.00131 0.00081 0.00057 0.00125 0.00043 0.00019 0.00088 0.00065 0.00041 0.00109 -0.00083 0.00059 -0.00028 0.00004 0.00017 -0.00008 -0.00009 -0.00007 0.00022 0.00007 -0.00020 0.00050 0.00027 -0.00006 -0.00016 0.00011 0.00024 0.00021 0.00010 0.00026 0.00014 0.00005 0.00001 0.00038 0.00023 -0.00061 0.00019 -0.00037 0.00030 -0.00057 0.00043 -0.00002 0.00033 -0.00015 0.00003 0.00002 0.00009 -0.00036 0.00004 0.00076 -0.00080 0.00010 -0.00051 -0.00013 0.00006 0.00005 0.00043 0.00069 -0.00059 -0.00048 0.00014 -0.00003 0.00029 -0.00023 0.00014 -0.00035 0.00032 0.00020 -0.00007 0.00061 0.00005 0.00034 -0.00034 -0.00030 -0.00027 -0.00067 -0.00153 -0.00159 0.00016 -0.00070 -0.00076 0.00098 0.00112 0.00064 0.00020 0.00034 -0.00014 -0.00081 -0.00087 0.00003 -0.00003 -0.00086 -0.00062 -0.00096 -0.00011 0.00013 -0.00021 -0.00001 0.00023 -0.00011 0.00194 0.00228 0.00205 0.00188 0.00222 0.00199 0.00225 0.00259 0.00236 0.00182 0.00201 0.00187 0.00188 0.00206 0.00193 0.00124 0.00099 0.00188 0.00071 0.00046 0.00135 0.00130 0.00105 0.00194 3.84432 2.41155 2.79696 2.80722 2.62042 2.92125 2.09165 2.08419 2.91636 2.09052 2.08411 2.91248 2.89436 2.09233 2.08914 2.08721 2.08732 2.08895 2.08461 2.08958 2.08902 2.07499 2.07356 2.04858 2.17147 2.06313 1.97644 1.88018 1.91306 1.91373 1.91951 1.85673 1.96355 1.88464 1.87687 1.93164 1.91305 1.89192 2.12546 2.10563 2.05209 1.90995 1.92081 1.93630 1.91146 1.92136 1.86348 1.94022 1.93863 1.92630 1.88272 1.88867 1.88540 1.92191 1.94802 1.92417 1.89504 1.88907 1.88416 1.91188 1.84082 1.84364 1.96939 1.96761 1.92181 -1.46044 0.65892 2.67225 1.68093 -2.48289 -0.46956 -1.55621 0.58058 2.61879 1.58559 -2.56081 -0.52260 3.14096 0.00254 -0.00085 -3.13927 -1.08867 1.00792 3.09865 3.09413 -1.09247 0.99827 1.05827 -3.12833 -1.03760 -1.09047 1.01560 3.10948 3.08267 -1.09445 0.99943 0.99682 3.10289 -1.08642 0.11917 -1.98210 2.24261 -3.02555 1.15636 -0.90211 -3.13375 1.10443 -1.08634 -1.02678 -3.07178 1.02063 1.01702 -1.02799 3.06443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000058 0.006164 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.934745e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 6 4 5 6 8 11 12 9 13 14 7 10 15 16 17 18 19 20 21 22 23 24 2.0348 1.2758 1.4802 1.4855 1.3866 1.5459 1.1069 1.1029 1.5432 1.1062 1.103 1.541 1.5315 1.1072 1.1056 1.1044 1.1044 1.1053 1.1031 1.1056 1.1054 1.098 1.0973 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 3 3 3 8 8 11 3 3 3 9 9 13 2 2 3 6 6 6 10 10 15 4 4 4 17 17 18 5 5 5 20 20 21 1 1 1 7 7 23 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 8 11 12 11 12 12 9 13 14 13 14 14 3 7 7 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 23 24 23 24 24 117.3534 124.4027 118.2439 113.2305 107.7471 109.5928 109.6815 109.9553 106.3838 112.4844 107.9901 107.535 110.6734 109.6048 108.4196 121.7775 120.5999 117.6223 109.4262 110.0833 110.9493 109.5154 110.0829 106.7447 111.1265 111.1093 110.3964 107.8637 108.2147 108.0092 110.1303 111.6056 110.2665 108.5594 108.2239 107.9585 109.5081 105.4685 105.6132 112.8577 112.7528 110.1272 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 3 3 3 6 6 6 15 15 15 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 11 12 8 11 12 9 13 14 9 13 14 2 7 2 7 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 15 16 10 15 16 1 23 24 1 23 24 1 23 -83.6388 37.8407 153.1995 96.3012 -142.2194 -26.8606 -89.2199 33.2005 150.009 90.8363 -146.7432 -29.9347 180.0103 0.1953 -0.0503 -179.8653 -62.3268 57.7847 177.5945 177.2874 -62.6012 57.2086 60.6348 -179.2537 -59.4439 -62.5902 58.0591 178.0425 176.5162 -62.8345 57.1489 56.9848 177.634 -62.3825 6.7235 -113.6811 128.3851 -173.4592 66.1362 -51.7976 -179.6218 63.2225 -62.3502 -58.8712 -176.0269 58.4005 58.1962 -58.9595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21156 0.77023 1.07978 1.24988 1.33799 0.30131 0.45446 0.53528 0.02684 0.02539 0.02643 1.13241 0.85929 0.96636 0.84420 1.31508 1.06053 1.04327 0.44566 0.23493 0.35614 1.15923 0.83106 0.82051 0.70394 0.94812 0.97800 1.14168 0.05965 0.12295 0.37946 1.17432 0.81430 0.73347 0.63375 0.95484 0.78028 0.89567 0.18197 0.04991 0.13295 1.17433 0.81430 0.73260 0.63044 0.80440 0.91338 0.90898 0.08382 0.16118 0.13226 1.17449 0.81415 0.79114 0.20565 0.88373 0.85743 0.76931 0.04997 0.06027 0.14821 1.17422 0.81412 0.72522 0.63175 0.85572 0.91131 0.92929 0.05840 0.14051 0.18233 1.17422 0.81436 0.72793 0.66870 0.92895 0.89730 0.89700 0.22691 0.16345 0.16500 1.17423 0.81436 0.72857 0.66415 0.91926 0.91651 0.88666 0.20957 0.20089 0.15061 1.17440 0.81413 0.72252 0.84212 0.75733 0.88762 0.96208 0.07884 0.16639 0.30065 0.51139 0.26935 0.51348 0.26728 0.51419 0.27876 0.50130 0.23898 0.50559 0.24494 0.50674 0.24727 0.51542 0.26057 0.51220 0.26041 0.51242 0.26363 0.51107 0.24580 0.51581 0.27632 0.51243 0.26493 0.50620 0.19898 0.50625 0.19759 -3.7589 -2.4956 -0.9202 4.6048 -78.0617 -73.6429 -71.5856 1.9923 0.8321 -1.6797 -3.6316 0.7871 2.8445 1.9923 0.8321 -1.6797 -176.4700 9.0312 9.8737 -40.5206 14.9810 8.4076 -37.1473 5.4368 -3.1736 -1.1284 -3102.8800 -715.9977 -219.8724 57.0916 -2.1133 74.0734 -4.0980 2.3328 5.2448 -582.8698 -523.6868 -156.6816 11.9359 -2.6529 27.0095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 AuxInfo=1/0/N:8,9,4,5,7,10,6,1,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s1s7;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749312 0.000000 5.430787 2.326704 0.000000 5.665038 3.700955 1.480240 0.000000 6.769996 2.770507 1.485499 2.533477 0.000000 4.333840 1.275826 1.386577 2.536340 2.465515 0.000000 2.926942 2.450267 2.505677 2.940903 3.874595 1.540955 0.000000 6.143814 4.554078 2.527067 1.545899 3.321220 3.455447 3.702973 0.000000 7.490352 3.453481 2.518207 3.362274 1.543154 3.322459 4.667042 4.481567 0.000000 2.034765 2.725866 3.791340 4.448330 4.966770 2.507948 1.531488 5.097822 5.708553 0.000000 6.605872 4.372552 2.101241 1.106902 2.627979 3.330505 3.883584 2.183494 3.038461 5.385149 0.000000 4.957610 3.939324 2.121919 1.102943 3.417928 2.683832 2.521262 2.184056 4.050846 4.040854 1.769307 0.000000 7.467121 3.744644 2.108434 2.609042 1.106217 3.303831 4.569049 2.967717 2.193254 5.763307 2.537616 3.669007 0.000000 6.802708 2.377376 2.100128 3.386670 1.102966 2.547967 4.060022 3.976026 2.177162 4.869390 3.673107 4.208135 1.792010 0.000000 3.059256 3.132537 2.851548 2.980228 4.239755 2.184563 1.107245 4.001356 4.738400 2.168963 3.733987 2.244305 4.944472 4.633262 0.000000 3.060876 3.219638 2.767374 2.793492 4.189416 2.194357 1.105610 3.111413 5.202194 2.175011 3.854886 2.370745 4.649106 4.427755 1.775883 0.000000 5.469400 4.399196 2.828395 2.200080 3.806443 3.342944 3.325545 1.104442 5.114716 4.542928 3.108058 2.544181 3.614497 4.222474 3.831118 2.512465 0.000000 7.002224 4.769435 2.793896 2.199861 3.085309 3.865691 4.444660 1.104437 4.333401 5.765943 2.554500 3.107293 2.420199 3.653935 4.858919 3.944658 1.785475 0.000000 6.644565 5.571292 3.473408 2.191467 4.256373 4.408207 4.439630 1.105312 5.246294 5.861473 2.509585 2.526019 3.811795 5.008771 4.549735 3.757623 1.790159 1.787829 0.000000 7.084891 3.030471 2.802195 3.848679 2.183978 3.152012 4.449099 5.115596 1.103077 5.278777 3.691029 4.317460 3.104064 2.497357 4.469527 5.186936 5.605675 5.117478 5.923083 0.000000 7.683030 4.178437 2.791038 3.157098 2.204583 3.766137 4.881034 4.380012 1.105624 6.080494 2.521690 3.744094 2.575991 3.107172 4.733065 5.350425 5.167374 4.348021 4.947010 1.793193 0.000000 8.512443 4.220582 3.467701 4.289359 2.187447 4.272719 5.692101 5.227221 1.105386 6.667179 3.878617 5.073883 2.519656 2.535374 5.826552 6.199048 5.895689 4.877461 5.978695 1.789218 1.788274 0.000000 2.556885 2.775754 4.089919 4.868514 5.117287 2.813212 2.203974 5.274057 6.044344 1.098013 5.868744 4.649295 5.850000 4.818037 3.104637 2.546187 4.581147 5.805024 6.120322 5.675369 6.557765 6.908359 0.000000 2.558536 2.677387 4.143606 4.972015 5.155941 2.804255 2.202118 5.843309 5.641420 1.097275 5.780989 4.576968 6.086109 5.009433 2.532889 3.106711 5.421717 6.462975 6.634206 5.017425 6.052538 6.569023 1.799672 0.000000 1.7771728 0.3200832 0.2849460 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= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3828 NPrTT= 18573 LenC2= 3726 LenP2D= 12934. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 3.87D-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= 127 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -417.700780076502 -417.632129092218 0.068650984285 -417.852928194116 -0.220799101898 -417.798264284458 0.054663909658 -417.939191753793 -0.140927469335 -417.965033584946 -0.025841831153 -417.965629588383 -0.000596003437 -417.965767216642 -0.000137628259 -417.965787444745 -0.000020228103 -417.965788616211 -0.000001171466 -417.965788718611 -0.000000102401 -417.965788720388 -0.000000001777 -417.965788720494 -0.000000000106 -417.965788720514 -0.000000000020 -417.965788721 14 4.072772701192e+02 -2.034917001225e+03 6.761360981857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326809. IVT= 70069 IEndB= 70069 NGot= 939524096 MDV= 904295723 LenX= 904295723 LenY= 904278641 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. -1.47886243e+00 -9.81860619e-01 -3.62047165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013965068 -0.007429246 -0.003556861 0.010197843 0.065521821 0.028329683 -0.005293712 -0.005321733 -0.001884554 0.001076911 0.004448102 -0.006451933 0.006195334 0.002551559 0.009586394 -0.019507197 -0.051096017 -0.022183493 -0.000171896 -0.013390173 -0.005180982 -0.000879074 -0.005923983 0.003669977 -0.001120776 0.005689481 -0.003333981 -0.007140773 0.017234950 0.007384434 0.004994893 0.002227721 0.002933499 -0.002929916 0.000312519 0.003522996 0.001884387 -0.000112286 -0.001807676 0.000400304 -0.008235614 -0.007041092 0.001283423 0.001490014 0.002518911 0.001875439 0.004854660 -0.002175985 0.003663729 -0.000002038 0.000826201 -0.004321917 0.001936574 0.002633571 -0.000813851 -0.005815849 -0.002895121 0.003451248 0.002045012 -0.000044312 -0.002217557 -0.005986239 -0.003950144 -0.005588721 0.002221349 0.002186016 0.000387143 -0.002564788 -0.003831343 0.000609667 -0.004655794 0.000745795 0.065521821 0.012005693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -417.973265667688 -417.973305430195 -0.000039762507 -417.973303942355 0.000001487840 -417.973305813537 -0.000001871181 -417.973305852213 -0.000000038676 -417.973305862209 -0.000000009996 -417.973305862609 -0.000000000400 -417.973305862627 -0.000000000018 -417.973305862622 0.000000000006 -417.973305863 9 4.069950412800e+02 -2.024876145822e+03 6.712689661874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326809. IVT= 70069 IEndB= 70069 NGot= 939524096 MDV= 904295723 LenX= 904295723 LenY= 904278641 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732336 -14.036297 -10.002180 -9.952085 -9.950407 -9.936325 -9.924330 -9.905468 -9.892423 -0.946457 -0.858769 -0.755502 -0.711144 -0.698092 -0.672735 -0.598963 -0.591923 -0.556929 -0.487546 -0.463394 -0.447195 -0.434523 -0.406337 -0.398440 -0.388015 -0.369126 -0.363699 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2.966983 3.683885 5.168093 3.107610 57.402072 57.408050 57.408931 57.399944 57.378206 57.381894 57.380401 80.072441 105.844815 4.069950412800D+02 PT906.300S Sat Dec 9 00:48:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C H H H H H H H H H H H H H H -0.019152 -0.257879 -0.144599 -0.351474 -0.355683 0.245661 -0.422863 -0.663816 -0.664807 -0.706075 0.219257 0.219236 0.207050 0.259719 0.249469 0.245996 0.224004 0.227386 0.223950 0.243123 0.207872 0.222644 0.294817 0.296162 0.00000 -9.93632 -9.92433 -9.90547 -9.89242 -0.94646 -0.85877 -0.75550 -0.71114 -0.69809 -0.67274 -0.59896 -0.59192 -0.55693 -0.48755 -0.46339 -0.44719 -0.43452 -0.40634 -0.39844 -0.38801 -0.36913 -0.36370 -0.34989 -0.34801 -0.34259 -0.33540 -0.32487 -0.31385 -0.31272 -0.30358 -0.24085 -0.23741 -0.20900 -0.20326 -0.04869 -0.02593 0.03499 0.04285 0.04996 0.07768 0.08047 0.08631 0.09840 0.09992 0.11133 0.11403 0.12379 0.14151 0.14516 0.15455 0.16122 0.16574 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-0.17864 0.23420 -0.13431 -0.05123 -0.00778 -0.01982 -0.14141 -0.03505 0.02347 0.06650 -0.00669 0.01802 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21284 0.76836 1.06623 1.26099 1.32938 0.30964 0.47991 0.54157 0.02677 0.02679 0.02796 1.13252 0.85921 0.96968 0.86975 1.31034 1.02741 1.03957 0.45641 0.24778 0.38116 1.15922 0.83106 0.82186 0.69795 0.95596 0.97352 1.14180 0.05841 0.10289 0.38280 1.17432 0.81430 0.73356 0.64207 0.96412 0.77400 0.89583 0.19013 0.05097 0.13805 1.17432 0.81428 0.73496 0.62468 0.80142 0.91523 0.91483 0.08416 0.13758 0.14366 1.17456 0.81419 0.78961 0.23617 0.87389 0.84566 0.75535 0.05418 0.04383 0.16189 1.17424 0.81415 0.72549 0.64110 0.84722 0.90994 0.92994 0.07338 0.14861 0.18394 1.17426 0.81439 0.72719 0.67347 0.92612 0.89076 0.88900 0.22672 0.16209 0.15951 1.17425 0.81439 0.72692 0.67634 0.91675 0.90907 0.88076 0.21070 0.19600 0.15471 1.17447 0.81410 0.72988 0.82585 0.73134 0.88646 0.95743 0.09439 0.17486 0.28598 0.51457 0.26166 0.51770 0.24485 0.51643 0.28040 0.50860 0.23074 0.50695 0.23792 0.50925 0.23868 0.51011 0.26620 0.51020 0.26968 0.50856 0.26932 0.50876 0.24024 0.51091 0.28487 0.50892 0.27206 0.50955 0.19726 0.50893 0.18898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C H H H H H H H H H H H H H H -0.050433 -0.293805 -0.125470 -0.377344 -0.345136 0.250671 -0.447997 -0.643517 -0.659883 -0.674766 0.223770 0.237443 0.203166 0.260653 0.255132 0.252068 0.223686 0.220125 0.222125 0.250992 0.204224 0.219014 0.293190 0.302092 0.00000 -1.59742829e+00 -1.14164142e+00 -2.87443572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0603 -2.9018 -0.7306 5.0438 -79.4171 -74.0450 -71.4623 2.0621 1.2168 -1.3669 -4.4423 0.9298 3.5125 2.0621 1.2168 -1.3669 -189.2310 -0.2600 16.9419 -41.5372 11.6053 12.8915 -38.3225 3.8202 -0.7655 -0.9364 -3214.3357 -747.6905 -219.9326 7.5840 42.6759 31.2501 7.2801 45.2959 17.7970 -603.2421 -537.1250 -162.1931 15.7189 11.4892 10.9924 0 -417.9733059 7.074E-9 8.324E-5 -3.302732,0.6912836,2.6114484,1.53315,0.904678,-1.0162272 C01 [X(C7H14Br1N1O1)] -1.5974283 -1.1416414 -0.2874436 @ -0.000068503 0.000059367 0.000046810 -0.000052106 0.000424209 0.000154743 -0.000059330 -0.000256281 -0.000049430 0.000071468 0.000041839 -0.000004600 0.000095458 0.000115984 0.000030580 -0.000043531 -0.000159706 -0.000090195 0.000010674 -0.000232530 -0.000049120 0.000042643 0.000038179 0.000000445 0.000003281 0.000047615 -0.000041505 0.000182711 -0.000061210 -0.000052243 0.000010781 0.000002788 0.000040800 -0.000032080 0.000001612 0.000000682 0.000005781 -0.000007784 0.000012022 -0.000034114 -0.000047445 -0.000032220 -0.000018653 0.000031175 0.000015473 -0.000017387 0.000041661 0.000012700 0.000025528 -0.000028267 0.000041402 -0.000067992 0.000059218 0.000020832 0.000005424 -0.000039988 -0.000055881 0.000044625 0.000011926 0.000000119 -0.000038088 -0.000056516 -0.000055301 -0.000036702 0.000006535 0.000022165 -0.000007710 0.000000037 0.000012766 -0.000022179 0.000007582 0.000018957 193.9849999999999 AuxInfo=1/0/N:8,9,4,5,7,10,6,1,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s1s7;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226112 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.9849999999999 0 1 AuxInfo=1/0/N:8,9,4,5,7,10,6,1,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s1s7;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27629.inp" -scrdir="/scratch/" chk=000226112-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 000226112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000423 0.000084 0.027768 0.008831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.709048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.6388204111 129 291 129 39 39 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 AuxInfo=1/0/N:8,9,4,5,7,10,6,1,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s1s7;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749313 0.000000 5.430787 2.326704 0.000000 5.665039 3.700956 1.480240 0.000000 6.769996 2.770507 1.485500 2.533477 0.000000 4.333840 1.275826 1.386577 2.536340 2.465515 0.000000 2.926942 2.450267 2.505677 2.940903 3.874595 1.540955 0.000000 6.143814 4.554078 2.527067 1.545899 3.321220 3.455446 3.702973 0.000000 7.490352 3.453481 2.518207 3.362274 1.543154 3.322460 4.667042 4.481567 0.000000 2.034766 2.725866 3.791339 4.448330 4.966769 2.507948 1.531488 5.097821 5.708553 0.000000 6.605873 4.372553 2.101241 1.106902 2.627980 3.330506 3.883584 2.183494 3.038462 5.385149 0.000000 4.957610 3.939324 2.121919 1.102943 3.417928 2.683832 2.521262 2.184056 4.050846 4.040854 1.769307 0.000000 7.467121 3.744645 2.108434 2.609042 1.106218 3.303831 4.569049 2.967717 2.193254 5.763306 2.537617 3.669006 0.000000 6.802709 2.377376 2.100129 3.386671 1.102966 2.547967 4.060022 3.976026 2.177162 4.869390 3.673108 4.208136 1.792011 0.000000 3.059255 3.132538 2.851548 2.980228 4.239755 2.184563 1.107245 4.001356 4.738400 2.168963 3.733987 2.244304 4.944472 4.633262 0.000000 3.060876 3.219639 2.767373 2.793491 4.189416 2.194357 1.105611 3.111412 5.202194 2.175011 3.854885 2.370745 4.649106 4.427755 1.775883 0.000000 5.469400 4.399196 2.828395 2.200080 3.806443 3.342944 3.325545 1.104442 5.114716 4.542928 3.108058 2.544181 3.614496 4.222474 3.831118 2.512464 0.000000 7.002224 4.769435 2.793897 2.199860 3.085309 3.865691 4.444660 1.104437 4.333401 5.765943 2.554500 3.107293 2.420199 3.653936 4.858919 3.944657 1.785476 0.000000 6.644565 5.571292 3.473408 2.191467 4.256373 4.408207 4.439630 1.105312 5.246294 5.861474 2.509585 2.526019 3.811795 5.008771 4.549735 3.757623 1.790159 1.787828 0.000000 7.084891 3.030471 2.802195 3.848679 2.183977 3.152012 4.449099 5.115595 1.103076 5.278777 3.691029 4.317459 3.104064 2.497357 4.469527 5.186935 5.605674 5.117477 5.923082 0.000000 7.683031 4.178438 2.791038 3.157098 2.204583 3.766138 4.881034 4.380012 1.105625 6.080494 2.521691 3.744094 2.575991 3.107173 4.733066 5.350426 5.167374 4.348021 4.947010 1.793193 0.000000 8.512443 4.220583 3.467701 4.289360 2.187447 4.272720 5.692101 5.227221 1.105387 6.667179 3.878618 5.073883 2.519657 2.535375 5.826553 6.199048 5.895689 4.877461 5.978695 1.789218 1.788274 0.000000 2.556884 2.775754 4.089919 4.868513 5.117287 2.813212 2.203974 5.274056 6.044344 1.098013 5.868744 4.649294 5.850000 4.818037 3.104637 2.546187 4.581147 5.805024 6.120322 5.675369 6.557766 6.908360 0.000000 2.558536 2.677388 4.143605 4.972015 5.155941 2.804255 2.202118 5.843308 5.641419 1.097275 5.780989 4.576967 6.086109 5.009434 2.532889 3.106712 5.421717 6.462975 6.634206 5.017425 6.052539 6.569023 1.799672 0.000000 C7H14BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 AuxInfo=1/0/N:8,9,4,5,7,10,6,1,3,2/E:(1,2)(3,4)/CRV:7.3,10.1/rA:24BrO1NCCC3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s6;s4;s5;s1s7;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7771727 0.3200831 0.2849460 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= 3828 NPrTT= 18573 LenC2= 3726 LenP2D= 12934. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 3.87D-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= 24 MxSgA2= 24. 1 Closed 1 1 1 -417.709801272857 -417.525724492009 0.184076780849 -417.827605293976 -0.301880801967 -417.851965556114 -0.024360262138 -417.959523662681 -0.107558106567 -417.971372150038 -0.011848487357 -417.973120194040 -0.001748044002 -417.973285472314 -0.000165278274 -417.973288415179 -0.000002942865 -417.973288915293 -0.000000500114 -417.973288942135 -0.000000026842 -417.973288942702 -0.000000000567 -417.973288942792 -0.000000000090 -417.973288942795 -0.000000000003 -417.973288943 14 4.069950928559e+02 -2.024876126491e+03 6.712689242812e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327025. IVT= 70285 IEndB= 70285 NGot= 939524096 MDV= 904295507 LenX= 904295507 LenY= 904278425 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36263909. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 4.68D-15 1.33D-09 XBig12= 1.37D+02 5.77D+00. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.68D-15 1.33D-09 XBig12= 5.83D+01 1.73D+00. 72 vectors produced by pass 2 Test12= 4.68D-15 1.33D-09 XBig12= 1.59D-01 7.91D-02. 72 vectors produced by pass 3 Test12= 4.68D-15 1.33D-09 XBig12= 6.38D-05 7.35D-04. 32 vectors produced by pass 4 Test12= 4.68D-15 1.33D-09 XBig12= 3.67D-09 6.43D-06. 3 vectors produced by pass 5 Test12= 4.68D-15 1.33D-09 XBig12= 2.01D-13 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.561 4.364 96.786 2.001 5.766 71.840 192.034 4.550 170.156 5.652 24.120 118.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793S Sat Dec 9 00:51:47 2017 -18.73234 -14.03629 -10.00218 -9.95209 -9.95041 -9.93632 -9.92433 -9.90547 -9.89242 -0.94646 -0.85877 -0.75550 -0.71114 -0.69809 -0.67274 -0.59896 -0.59192 -0.55693 -0.48755 -0.46339 -0.44720 -0.43452 -0.40634 -0.39844 -0.38802 -0.36912 -0.36370 -0.34989 -0.34801 -0.34259 -0.33540 -0.32487 -0.31385 -0.31272 -0.30359 -0.24085 -0.23741 -0.20900 -0.20326 -0.04869 -0.02593 0.03499 0.04284 0.04996 0.07768 0.08046 0.08631 0.09840 0.09992 0.11133 0.11404 0.12379 0.14152 0.14516 0.15455 0.16122 0.16574 0.17150 0.18067 0.18477 0.19358 0.20056 0.20963 0.21711 0.23086 0.23695 0.25231 0.26489 0.27500 0.28579 0.29169 0.29416 0.30741 0.32586 0.33977 0.36540 0.37482 0.38370 0.39445 0.40824 0.41593 0.43834 0.45484 0.46519 0.46963 0.49345 0.49675 0.51440 0.52568 0.54975 0.65188 0.66294 0.69518 0.77481 0.79081 0.85446 0.87092 0.87636 0.89798 0.92490 0.94133 0.95550 0.97673 1.02915 1.03435 1.05135 1.07499 1.08785 1.09911 1.11201 1.13789 1.15543 1.16314 1.18847 1.25008 1.34341 1.41730 1.46161 1.68938 6.57123 22.40384 22.49664 22.52444 22.53919 22.60555 22.63350 22.64945 31.50506 41.56080 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C H H H H H H H H H H H H H H -0.050447 -0.293772 -0.125386 -0.377516 -0.345050 0.250573 -0.447906 -0.643472 -0.659946 -0.674793 0.223798 0.237478 0.203144 0.260648 0.255108 0.252059 0.223686 0.220119 0.222123 0.251003 0.204236 0.219025 0.293194 0.302094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O N C C C C C C C -0.050447 -0.293772 -0.125386 0.083760 0.118743 0.250573 0.059261 0.022456 0.014318 -0.079506 0.00000 -1.54918743e+00 1.17484666e+00 3.97274573e-01 1.34560771e+02 4.36432894e+00 9.67860732e+01 2.00111538e+00 5.76603551e+00 7.18404339e+01 -3.4633 0.0005 0.0005 0.0007 3.9707 7.2413 40.5388 53.1039 73.2166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4501 53.0013 73.1605 76.0616 111.9539 128.1360 143.8556 190.6054 203.2911 234.4339 308.5995 317.1338 381.8518 439.0481 486.7292 553.8332 581.4235 613.4139 757.2054 775.4728 780.1839 791.8081 900.0759 940.8485 959.4471 1017.7317 1069.8537 1073.8323 1080.8127 1097.6578 1112.0446 1142.4168 1207.8336 1212.4477 1255.9383 1275.6530 1298.3561 1311.4118 1342.8026 1358.3463 1384.3474 1390.8752 1417.1609 1448.2565 1450.8695 1458.3643 1468.0056 1471.1348 1477.8939 1482.7441 1494.0871 1576.1212 2985.6258 2988.1772 2994.8802 3000.6664 3007.6584 3053.2898 3064.7698 3069.1313 3085.4228 3087.2003 3088.2844 3095.4332 3102.7687 3176.6117 3.5262 3.4537 2.7287 3.0326 3.9510 2.3721 2.6394 5.3431 1.1600 1.2038 2.6430 2.7133 2.6544 3.3700 3.2491 4.2223 3.1768 3.7310 2.4475 1.2771 1.1681 1.4019 2.4837 2.1355 1.4770 2.8560 2.1720 3.1395 1.8919 1.7616 1.2170 1.8843 1.2544 2.7390 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