Gaussian 09 GINC-KIMIK2034 CBGUSER 000283271 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.8782999999999 0 1 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19BrBrO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6551.inp" -scrdir="/scratch/" chk=000283271.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 000283271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 9 9 8 8 10 9 10 19 6 7 11 12 8 13 14 9 15 16 10 17 18 1.9724 1.9649 1.2162 1.4821 1.3954 1.0277 1.5324 1.5298 1.1112 1.1103 1.5203 1.1152 1.1157 1.5346 1.1096 1.1084 1.5379 1.1149 1.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 1 1 1 2 2 6 4 4 4 7 7 17 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 19 19 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 2 6 10 6 10 10 7 17 18 17 18 18 4 8 8 126.426 114.1007 113.9126 114.3103 107.9764 110.1455 108.9819 110.0207 104.9581 115.82 109.6946 107.7028 108.3509 109.6368 105.1084 112.5951 109.0614 110.3885 108.8199 110.4558 105.2341 105.8004 108.3462 109.0814 113.6358 105.6149 113.989 112.9906 109.8197 107.5262 110.7659 109.8121 105.6132 119.1054 123.2563 117.4325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 10 19 19 19 9 9 19 19 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 2 2 6 6 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 17 18 7 17 18 3 8 3 8 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 2 10 1 2 10 1 2 10 4 17 18 4 17 18 4 17 18 3 4 3 4 3 4 39.2739 -84.9417 160.6124 -112.6095 123.1749 8.729 -154.241 30.8005 -2.3129 -177.2714 -60.5242 62.4783 176.3604 178.0223 -58.9752 54.9069 63.9385 -173.059 -59.1769 73.9995 -165.1047 -49.9535 -165.1024 -44.2066 70.9446 -50.5296 70.3662 -174.4826 -167.8344 -50.5595 70.5278 68.4593 -174.2658 -53.1785 -45.7407 71.5342 -167.3785 -81.3228 42.3733 158.6403 157.6433 -78.6607 37.6064 42.593 166.289 -77.444 -11.7253 163.0065 -125.0435 49.6882 109.505 -75.7633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2926 NPrTT= 14068 LenC2= 2890 LenP2D= 10640. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 120 RedAO= T EigKep= 3.66D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00519 0.00682 0.00923 0.01154 0.02317 0.02857 0.03844 0.04120 0.04552 0.04654 0.04860 0.05219 0.05823 0.06069 0.07665 0.08440 0.08641 0.08884 0.08980 0.09337 0.09625 0.11751 0.12550 0.13827 0.14377 0.15414 0.15971 0.16472 0.17521 0.19563 0.22608 0.25430 0.26676 0.28287 0.28775 0.29039 0.30014 0.31174 0.31926 0.32064 0.32118 0.32443 0.32599 0.32626 0.32779 0.32910 0.33542 0.43008 0.43994 0.88107 RFO step: Lambda=-6.49509904D-07. 1 2 3 0.00132588 0.00000113 0.00000000 0.00002200 0.00002198 0.00002198 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.82488 3.90384 2.38758 2.79232 2.61548 1.93524 2.92377 2.91268 2.09233 2.09150 2.91977 2.09672 2.08698 2.91497 2.09305 2.09309 2.95742 2.09266 2.08669 2.29560 2.04057 1.94380 2.02727 1.85602 1.90188 1.90326 1.90897 1.85880 2.07018 1.92050 1.88524 1.84539 1.86998 1.86214 1.97731 1.89228 1.93211 1.88500 1.90440 1.86902 1.85772 1.86267 1.88533 1.92888 1.87449 2.04592 1.98986 1.92430 1.84951 1.91452 1.90848 1.87264 2.10068 2.12952 2.05271 1.09098 -1.07132 -3.09236 -2.14538 1.97550 -0.04554 3.08529 -0.08094 0.03443 -3.13180 -1.08307 1.04364 3.07017 3.07907 -1.07740 0.94912 1.08167 -3.07481 -1.04828 1.11529 -3.07578 -1.03046 -3.07214 -0.98002 1.06530 -1.04578 1.04633 3.09166 -2.93932 -0.92630 1.22875 1.17971 -3.09046 -0.93540 -0.80171 1.21131 -2.91683 -1.31317 0.85439 2.90355 2.87374 -1.24188 0.80728 0.84780 3.01536 -1.21866 0.09739 -3.01913 -1.90006 1.26660 2.20064 -0.91588 0.00002 0.00009 -0.00027 0.00010 -0.00005 0.00004 0.00003 0.00002 -0.00004 -0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00006 0.00001 0.00004 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00009 -0.00020 0.00004 -0.00005 0.00009 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00017 -0.00016 0.00000 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00010 -0.00002 0.00003 -0.00007 0.00002 0.00006 -0.00008 0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00006 0.00010 -0.00002 0.00001 -0.00020 0.00001 0.00008 0.00006 0.00011 0.00010 0.00004 0.00004 -0.00006 -0.00004 0.00003 -0.00001 -0.00008 0.00004 -0.00010 0.00013 0.00027 -0.00004 -0.00008 -0.00004 0.00022 -0.00042 -0.00029 -0.00001 -0.00005 0.00018 0.00001 0.00021 -0.00010 -0.00002 0.00022 -0.00035 0.00014 0.00012 -0.00008 0.00009 -0.00012 0.00006 0.00001 0.00005 -0.00032 0.00012 -0.00055 0.00009 0.00029 0.00027 0.00011 -0.00004 -0.00045 0.00018 0.00003 0.00016 0.00026 -0.00009 -0.00017 -0.00133 -0.00162 -0.00153 0.00030 0.00001 0.00009 0.00087 0.00148 -0.00070 -0.00009 -0.00012 -0.00069 -0.00042 -0.00016 -0.00072 -0.00046 -0.00037 -0.00094 -0.00067 0.00090 0.00098 0.00103 0.00083 0.00091 0.00096 0.00118 0.00126 0.00131 -0.00074 -0.00100 -0.00031 -0.00036 -0.00061 0.00008 -0.00040 -0.00066 0.00003 -0.00043 -0.00025 0.00005 -0.00053 -0.00036 -0.00005 -0.00063 -0.00046 -0.00015 0.00025 -0.00037 0.00075 0.00013 0.00018 -0.00045 0.00065 0.00047 -0.00047 0.00030 0.00001 0.00007 0.00006 -0.00005 -0.00010 -0.00004 -0.00005 0.00010 0.00003 -0.00009 0.00003 -0.00013 0.00010 0.00005 0.00018 -0.00037 -0.00011 0.00046 -0.00050 0.00018 0.00015 0.00009 0.00006 0.00007 -0.00002 -0.00033 0.00020 0.00046 -0.00040 0.00010 0.00015 0.00023 -0.00001 -0.00035 0.00001 -0.00005 0.00055 -0.00001 -0.00090 0.00037 -0.00068 0.00067 0.00015 -0.00039 0.00046 -0.00007 -0.00019 0.00005 0.00028 -0.00038 0.00009 -0.00077 -0.00048 -0.00060 -0.00115 -0.00086 -0.00097 0.00097 0.00058 0.00136 0.00096 0.00018 0.00051 0.00057 0.00025 0.00059 0.00064 0.00001 0.00034 0.00040 0.00081 0.00062 0.00070 0.00077 0.00058 0.00066 0.00094 0.00075 0.00083 -0.00125 -0.00042 -0.00051 -0.00119 -0.00035 -0.00044 -0.00133 -0.00050 -0.00059 -0.00079 -0.00125 -0.00134 -0.00093 -0.00139 -0.00148 -0.00069 -0.00114 -0.00123 0.00007 0.00046 0.00022 0.00061 -0.00020 0.00019 0.00045 0.00049 -0.00040 0.00036 0.00012 0.00016 0.00009 -0.00002 -0.00016 -0.00008 -0.00002 0.00008 -0.00005 -0.00006 -0.00006 0.00000 0.00037 0.00001 0.00009 -0.00025 0.00020 0.00013 -0.00076 0.00016 0.00009 0.00026 0.00005 0.00029 -0.00010 -0.00034 0.00041 0.00011 -0.00027 0.00023 0.00006 0.00032 -0.00012 -0.00029 0.00003 0.00000 0.00023 0.00011 -0.00146 0.00046 -0.00040 0.00096 0.00028 -0.00043 0.00000 0.00010 -0.00016 0.00021 0.00052 -0.00049 -0.00003 -0.00209 -0.00210 -0.00213 -0.00085 -0.00086 -0.00089 0.00185 0.00206 0.00065 0.00087 0.00006 -0.00017 0.00015 0.00010 -0.00013 0.00019 -0.00036 -0.00059 -0.00027 0.00172 0.00160 0.00173 0.00161 0.00149 0.00162 0.00212 0.00201 0.00214 -0.00198 -0.00141 -0.00080 -0.00154 -0.00097 -0.00036 -0.00173 -0.00116 -0.00054 -0.00123 -0.00151 -0.00129 -0.00147 -0.00175 -0.00153 -0.00132 -0.00160 -0.00138 0.00033 0.00010 0.00097 0.00074 -0.00002 -0.00025 3.82533 3.90433 2.38718 2.79268 2.61560 1.93540 2.92387 2.91266 2.09217 2.09143 2.91975 2.09680 2.08694 2.91491 2.09299 2.09309 2.95779 2.09267 2.08678 2.29535 2.04077 1.94393 2.02650 1.85618 1.90197 1.90352 1.90902 1.85908 2.07008 1.92016 1.88565 1.84550 1.86971 1.86237 1.97737 1.89261 1.93199 1.88471 1.90443 1.86902 1.85795 1.86279 1.88386 1.92934 1.87409 2.04688 1.99013 1.92388 1.84951 1.91463 1.90831 1.87285 2.10120 2.12904 2.05268 1.08889 -1.07341 -3.09449 -2.14623 1.97465 -0.04643 3.08714 -0.07888 0.03509 -3.13093 -1.08301 1.04347 3.07032 3.07917 -1.07754 0.94931 1.08131 -3.07540 -1.04855 1.11700 -3.07418 -1.02873 -3.07053 -0.97853 1.06692 -1.04366 1.04834 3.09379 -2.94130 -0.92771 1.22795 1.17817 -3.09142 -0.93576 -0.80344 1.21015 -2.91737 -1.31440 0.85288 2.90226 2.87228 -1.24363 0.80575 0.84648 3.01376 -1.22004 0.09772 -3.01903 -1.89908 1.26735 2.20062 -0.91614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000053 0.005131 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.823815e-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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 9 9 8 8 10 9 10 19 6 7 11 12 8 13 14 9 15 16 10 17 18 2.024 2.0658 1.2635 1.4776 1.3841 1.0241 1.5472 1.5413 1.1072 1.1068 1.5451 1.1095 1.1044 1.5425 1.1076 1.1076 1.565 1.1074 1.1042 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 1 1 1 2 2 6 4 4 4 7 7 17 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 19 19 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 2 6 10 6 10 10 7 17 18 17 18 18 4 8 8 131.5283 116.9158 111.3715 116.1537 106.3422 108.9699 109.049 109.3759 106.5012 118.6126 110.0366 108.0162 105.7332 107.142 106.6927 113.2914 108.4199 110.7015 108.0027 109.1141 107.087 106.4394 106.7233 108.0213 110.5166 107.4003 117.2227 114.0104 110.2544 105.9691 109.6941 109.3476 107.2944 120.3601 122.0125 117.6117 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 10 19 19 19 9 9 19 19 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 2 2 6 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 17 18 7 17 18 3 8 3 8 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 2 10 1 2 10 1 2 10 4 17 18 4 17 18 4 17 18 3 4 3 4 3 62.5087 -61.3819 -177.1793 -122.9213 113.1881 -2.6094 176.7741 -4.6375 1.9728 -179.4388 -62.0551 59.7964 175.9079 176.4178 -61.7307 54.3808 61.9751 -176.1734 -60.062 63.9013 -176.2293 -59.0408 -176.0205 -56.151 61.0375 -59.919 59.9504 177.1389 -168.4106 -53.0732 70.4022 67.5925 -177.0702 -53.5947 -45.9347 69.4027 -167.1219 -75.2394 48.9527 166.3612 164.6534 -71.1545 46.254 48.5753 172.7674 -69.8241 5.5801 -172.9834 -108.8654 72.5711 126.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.8782999999999 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19BrBrO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.140294 0.000000 2.986139 3.781397 0.000000 4.172278 3.069962 2.253330 0.000000 4.283104 3.292710 4.316581 3.251457 0.000000 2.844185 2.927010 3.446197 3.232781 1.532438 0.000000 5.027144 3.862999 4.055065 2.515646 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4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.21662 0.76044 0.94805 1.34587 1.34699 0.17889 0.48928 0.49218 0.01839 0.03219 0.02894 1.21624 0.76187 1.36823 1.37359 0.91094 0.51701 0.52107 0.14761 0.03073 0.02476 0.01682 1.13245 0.85921 0.97372 0.84107 1.16519 1.21267 1.02867 0.31423 0.34388 0.30781 1.15921 0.83112 0.82921 0.70151 0.97085 0.97012 1.15618 0.11417 0.17561 0.39508 1.17428 0.81423 0.72345 0.62241 0.85353 0.88583 0.92626 0.07911 0.11854 0.21074 1.17429 0.81417 0.72603 0.60871 0.86677 0.89953 0.89767 0.03989 0.16125 0.14663 1.17428 0.81425 0.72581 0.61246 0.91221 0.86712 0.88997 0.18238 0.04705 0.14305 1.17470 0.81374 0.72236 0.88934 0.79300 0.91489 0.75377 0.22441 0.23386 0.19258 1.17433 0.81427 0.73013 0.63963 0.79385 0.90808 0.92576 0.11649 0.17829 0.15165 1.17448 0.81407 0.79079 0.17627 0.83602 0.88686 0.78698 0.04285 0.08287 0.12014 0.51203 0.26295 0.50955 0.25561 0.50419 0.24268 0.50518 0.23008 0.51229 0.27383 0.51094 0.27126 0.50722 0.25326 0.51226 0.26210 0.49146 0.18606 -5.3675 -0.8132 -0.0445 5.4289 -79.1208 -75.8908 -80.4356 -4.7691 -1.6561 -4.0677 -0.6384 2.5916 -1.9532 -4.7691 -1.6561 -4.0677 -82.6326 58.3054 33.1896 -39.2658 13.0910 9.3386 -29.6919 12.1840 10.8698 -4.2513 -1288.4722 -640.6202 -546.0858 69.1393 -1.8116 73.9997 -34.2841 -15.2156 -17.9456 -338.1795 -329.9792 -222.0505 -22.1278 -9.6350 30.3778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.8782999999999 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19BrBrO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.275820 0.000000 2.988786 3.812668 0.000000 4.233015 3.452280 2.297740 0.000000 4.357590 3.389817 4.595641 3.229977 0.000000 2.878152 2.981988 3.663631 3.134693 1.547194 0.000000 5.179312 4.066280 4.460607 2.533321 1.541326 2.621408 0.000000 2.024039 2.065826 2.478284 2.524410 2.659069 1.545077 3.285602 0.000000 5.082610 3.544776 3.719421 1.477631 2.575909 3.198764 1.542536 3.103381 0.000000 2.916486 2.941174 1.263453 1.384054 3.394851 2.654950 3.293797 1.564999 2.609748 0.000000 4.983246 4.349931 5.495799 4.212151 1.107213 2.140970 2.171538 3.549403 3.517744 4.357975 0.000000 4.647289 2.917516 5.059599 3.651764 1.106775 2.175330 2.175442 2.933807 2.820847 3.820737 1.773980 0.000000 3.035904 3.951693 3.590853 3.308535 2.191167 1.109537 2.888720 2.132613 3.593631 2.806451 2.485750 3.096803 0.000000 2.836020 3.186300 4.445917 4.180220 2.161116 1.104384 3.537109 2.147741 4.193598 3.550178 2.402802 2.481385 1.776141 0.000000 6.211168 4.768178 5.514129 3.443021 2.163631 3.545028 1.107593 4.297157 2.159223 4.342014 2.459460 2.489247 3.860543 4.316759 0.000000 5.326837 4.844795 4.414152 2.707455 2.193051 2.891223 1.107613 3.635073 2.173739 3.424593 2.526296 3.100765 2.717303 3.858105 1.781708 0.000000 5.150847 2.912900 4.116508 2.131349 2.743944 3.417780 2.181063 3.160699 1.107388 2.973621 3.753320 2.536675 4.095169 4.240801 2.566291 3.088428 0.000000 6.091977 4.524387 4.351487 2.073765 3.506557 4.248513 2.174246 4.156082 1.104228 3.418001 4.317616 3.745719 4.522833 5.261072 2.396437 2.566377 1.781198 0.000000 4.903113 4.305850 2.399980 1.024086 4.189685 4.091453 3.288923 3.411847 2.145264 1.999347 5.121165 4.637952 4.115174 5.146605 4.088508 3.268866 2.839709 2.250359 0.000000 0.8635862 0.5390312 0.4621014 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= 120 120 120 120 120 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2926 NPrTT= 14068 LenC2= 2883 LenP2D= 10562. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 120 RedAO= T EigKep= 3.24D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -390.074129726159 -389.662201001619 0.411928724540 -390.078120787480 -0.415919785861 -390.276049821702 -0.197929034222 -390.278956792214 -0.002906970512 -390.281866608015 -0.002909815802 -390.281965166368 -0.000098558352 -390.282063262806 -0.000098096438 -390.282079374490 -0.000016111684 -390.282082084759 -0.000002710269 -390.282082220882 -0.000000136123 -390.282082224648 -0.000000003767 -390.282082225405 -0.000000000756 -390.282082225414 -0.000000000009 -390.282082225407 0.000000000007 -390.282082225 15 3.710540189121e+02 -1.921305305745e+03 6.489895083227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27396374. IVT= 63228 IEndB= 63228 NGot= 939524096 MDV= 913103439 LenX= 913103439 LenY= 913088598 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.11173804e+00 -3.19951885e-01 -1.74976712e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016782326 -0.004075535 0.009121927 0.000047524 -0.011006273 -0.030700877 0.047766133 0.032136942 0.039193266 -0.015006294 -0.001922736 0.003776529 -0.009318552 -0.009068141 0.001485331 -0.002385344 -0.020812001 0.006938147 -0.010962028 -0.000027718 0.000404436 -0.002420921 0.002505224 0.008471861 -0.005041250 0.008313381 -0.009826777 -0.038708388 -0.004547698 -0.031915314 0.003245559 0.001465282 0.000860022 0.000969337 0.001897519 0.001674099 0.001295365 0.002315503 -0.004452955 0.000509692 0.006779778 -0.001517553 0.001303600 -0.000542463 -0.002360820 0.001314239 0.001423847 -0.000691110 -0.001574928 0.000688810 0.006119749 0.005832161 -0.002034578 0.002309774 0.006351768 -0.003489143 0.001110264 0.047766133 0.013491766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -390.296800123871 -390.296963635175 -0.000163511304 -390.296928853748 0.000034781427 -390.296966705562 -0.000037851814 -390.296968277236 -0.000001571673 -390.296968427232 -0.000000149997 -390.296968434152 -0.000000006920 -390.296968434182 -0.000000000030 -390.296968434192 -0.000000000010 -390.296968434185 0.000000000007 -390.296968434 10 3.706662504671e+02 -1.900422461557e+03 6.387915240830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27394736. IVT= 63228 IEndB= 63228 NGot= 939524096 MDV= 913103439 LenX= 913103439 LenY= 913088598 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= 7260 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 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 -18.749405 -14.042907 -10.029569 -10.025439 -9.956178 -9.934147 -9.919501 -9.918839 -0.966588 -0.860419 -0.795759 -0.741014 -0.727035 -0.697882 -0.633361 -0.617810 -0.544437 -0.513857 -0.476004 -0.456915 -0.426980 -0.416271 -0.406447 -0.389209 -0.383698 -0.363963 -0.344952 -0.338591 -0.319830 -0.312034 -0.310386 -0.268020 -0.261096 -0.247962 -0.241646 -0.227625 -0.216129 -0.102152 -0.072997 -0.019463 0.022766 0.034653 0.041142 0.055529 0.062650 0.067778 0.080051 0.088948 0.101593 0.111551 0.112971 0.123354 0.125461 0.142469 0.153350 0.163818 0.174792 0.176104 0.202382 0.206537 0.224406 0.237228 0.268099 0.269621 0.292511 0.295684 0.312151 0.316028 0.335549 0.343137 0.351691 0.364194 0.385280 0.398833 0.404591 0.423705 0.435379 0.442066 0.453244 0.472574 0.475450 0.481974 0.501537 0.508269 0.512467 0.533794 0.625339 0.658541 0.675604 0.717092 0.780424 0.805030 0.837027 0.854374 0.868375 0.897188 0.939401 0.969657 1.000985 1.029925 1.054339 1.093792 1.104692 1.119751 1.132945 1.170823 1.333377 1.360309 1.412797 1.667288 6.782964 7.182826 22.368639 22.482493 22.522992 22.567790 22.634969 22.649135 31.458895 41.544053 29.117197 22.045881 15.962328 15.957983 15.958939 15.957130 15.957965 15.957670 2.451617 2.060836 0.976168 1.338279 0.564127 1.304416 1.387276 1.571282 1.323095 1.441745 1.162556 1.279527 1.052868 1.124828 1.123870 1.407162 1.179703 1.877057 1.334945 1.292606 1.254278 1.280994 1.200351 0.769858 0.815060 0.892036 0.879013 1.890726 2.181754 1.518802 1.454903 2.010464 0.335851 0.560871 0.428057 0.827235 0.645185 0.426451 0.392746 1.068547 1.219178 1.034163 1.456240 1.314556 1.281931 1.186269 1.356559 1.189218 1.447042 1.439704 1.404501 1.411746 1.217709 1.443050 1.319587 1.362375 1.412962 1.399113 2.034209 1.345138 1.809578 1.720190 1.991880 1.670711 1.416122 1.553373 2.139042 2.065464 1.905984 1.890942 1.660668 1.667775 2.264523 1.600401 1.402617 1.251255 2.173716 1.795165 2.347903 2.117426 2.213428 2.456143 2.253532 2.592104 2.517295 2.713304 2.954383 2.857162 3.054064 3.091119 2.947635 2.904939 2.791731 2.583661 2.669205 2.732520 2.737154 2.671993 3.058645 2.779883 3.392670 5.177259 3.220584 3.349258 57.407302 57.402760 57.393634 57.391783 57.387286 57.373891 80.071032 105.844933 3.706662504671D+02 PT790.400S 2018-03-30T09:33:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O N C C C C C C H H H H H H H H H 0.142161 0.111139 -0.178922 -0.303055 -0.408374 -0.334955 -0.368571 -0.712660 -0.432482 0.288666 0.225017 0.234841 0.253133 0.264736 0.213881 0.217798 0.239521 0.225644 0.322483 0.00000 -9.93415 -9.91950 -9.91884 -0.96659 -0.86042 -0.79576 -0.74101 -0.72704 -0.69788 -0.63336 -0.61781 -0.54444 -0.51386 -0.47600 -0.45691 -0.42698 -0.41627 -0.40645 -0.38921 -0.38370 -0.36396 -0.34495 -0.33859 -0.31983 -0.31203 -0.31039 -0.26802 -0.26110 -0.24796 -0.24165 -0.22763 -0.21613 -0.10215 -0.07300 -0.01946 0.02277 0.03465 0.04114 0.05553 0.06265 0.06778 0.08005 0.08895 0.10159 0.11155 0.11297 0.12335 0.12546 0.14247 0.15335 0.16382 0.17479 0.17610 0.20238 0.20654 0.22441 0.23723 0.26810 0.26962 0.29251 0.29568 0.31215 0.31603 0.33555 0.34314 0.35169 0.36419 0.38528 0.39883 0.40459 0.42371 0.43538 0.44207 0.45324 0.47257 0.47545 0.48197 0.50154 0.50827 0.51247 0.53379 0.62534 0.65854 0.67560 0.71709 0.78042 0.80503 0.83703 0.85437 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0.50933 0.50040 -0.28959 0.31053 0.51928 0.22003 0.09331 0.10399 -0.57008 -0.19652 0.01335 -0.15381 -0.22699 -0.08044 0.34835 -0.16451 -0.29192 -0.05629 0.34744 -0.53668 0.25752 -1.38909 -0.88149 -0.60277 0.14155 -0.68234 1.79217 -0.64214 0.63561 -0.41055 0.53079 -0.55439 -0.28073 0.00408 0.00097 0.00305 -0.24018 -0.34035 -0.28250 0.02587 0.62167 -0.21326 -0.17128 -0.40671 -0.04533 0.02889 -0.05325 -0.02127 0.02176 0.03862 -0.00128 -0.01175 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.21765 0.76133 0.97252 1.34307 1.31666 0.21559 0.49363 0.48340 0.01704 0.03255 0.02799 1.21787 0.76443 1.36220 1.34960 0.92395 0.53931 0.53325 0.19066 0.03127 0.02564 0.01743 1.13255 0.85914 0.97657 0.86473 1.13843 1.20297 1.02740 0.30735 0.35485 0.36060 1.15917 0.83118 0.82656 0.69272 0.96424 0.98753 1.15703 0.07220 0.19654 0.42750 1.17429 0.81424 0.72404 0.62731 0.84454 0.88551 0.92908 0.07423 0.12326 0.20232 1.17431 0.81418 0.72704 0.62013 0.86133 0.90302 0.89243 0.04982 0.14886 0.14590 1.17429 0.81427 0.72605 0.61441 0.90132 0.85985 0.90061 0.15101 0.04387 0.16081 1.17490 0.81370 0.72995 0.89765 0.77663 0.88881 0.70971 0.20926 0.19569 0.21824 1.17432 0.81428 0.73173 0.63757 0.79656 0.91471 0.92223 0.10122 0.14424 0.17038 1.17455 0.81414 0.79015 0.20039 0.84321 0.87541 0.75894 0.01480 0.08219 0.14678 0.51298 0.26282 0.51057 0.25850 0.50614 0.24854 0.50860 0.22702 0.51240 0.27874 0.51125 0.27807 0.51008 0.24557 0.51557 0.26473 0.49068 0.17677 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O N C C C C C C H H H H H H H H H 0.118573 0.044408 -0.224592 -0.314682 -0.398830 -0.337028 -0.346492 -0.614541 -0.407235 0.299443 0.224207 0.230931 0.245320 0.264379 0.208865 0.210676 0.244350 0.219697 0.332552 0.00000 -2.35792567e+00 -2.84412359e-01 1.62516098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9932 -0.7229 0.4131 6.0508 -80.9639 -76.3899 -79.5956 -5.9611 -0.4700 -3.3895 -1.9808 2.5932 -0.6124 -5.9611 -0.4700 -3.3895 -96.6968 65.1988 37.4948 -45.5602 11.9457 11.8943 -30.1503 16.8860 13.3894 -3.6166 -1390.9439 -699.7344 -562.4816 59.8302 11.6331 65.6571 -43.0281 -7.7141 -24.9318 -369.7290 -343.7840 -227.3427 -26.8063 -6.7672 32.1026 0 -390.2969684 3.366E-9 8.013E-5 -1.4726538,1.9279835,-0.4553297,-4.4319021,-0.3494261,-2.5199894 C01 [X(C6H9Br2N1O1)] -2.3579257 -0.2844124 0.1625161 @ 0.000032959 0.000097139 0.000079845 0.000059965 0.000010892 -0.000076807 -0.000128519 -0.000277201 -0.000034140 0.000139689 0.000016864 -0.000028179 -0.000111243 -0.000077733 -0.000008168 0.000043739 -0.000065949 0.000045970 0.000037287 -0.000008303 0.000020020 -0.000183679 -0.000090049 0.000033623 -0.000089001 -0.000081971 -0.000004082 0.000189799 0.000283673 0.000063763 0.000006771 0.000038226 -0.000030212 0.000014515 0.000029747 0.000006449 -0.000049949 0.000003828 0.000024927 0.000011535 0.000014777 -0.000023422 0.000002884 0.000040110 -0.000038697 -0.000001959 -0.000006991 -0.000031359 0.000051521 0.000013424 -0.000005501 -0.000022421 0.000015094 0.000009792 -0.000003893 0.000044423 -0.000003821 261.8782999999999 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19BrBrO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000283271 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9Br2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.8782999999999 0 1 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19BrBrO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7034.inp" -scrdir="/scratch/" chk=000283271-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 000283271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000294 0.000103 0.015153 0.004678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.763255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 500.6677263236 120 266 120 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.8782999999999 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19BrBrO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.275820 0.000000 2.988786 3.812668 0.000000 4.233014 3.452279 2.297741 0.000000 4.357590 3.389817 4.595641 3.229976 0.000000 2.878152 2.981987 3.663631 3.134693 1.547194 0.000000 5.179313 4.066280 4.460608 2.533321 1.541325 2.621409 0.000000 2.024039 2.065825 2.478284 2.524410 2.659070 1.545078 3.285602 0.000000 5.082610 3.544775 3.719421 1.477630 2.575909 3.198764 1.542536 3.103381 0.000000 2.916485 2.941173 1.263454 1.384054 3.394851 2.654950 3.293798 1.564999 2.609748 0.000000 4.983247 4.349931 5.495800 4.212150 1.107213 2.140971 2.171538 3.549404 3.517744 4.357975 0.000000 4.647289 2.917515 5.059599 3.651763 1.106775 2.175330 2.175442 2.933807 2.820847 3.820736 1.773980 0.000000 3.035904 3.951693 3.590853 3.308534 2.191167 1.109537 2.888721 2.132613 3.593631 2.806450 2.485751 3.096803 0.000000 2.836020 3.186299 4.445917 4.180219 2.161116 1.104383 3.537109 2.147741 4.193598 3.550177 2.402803 2.481385 1.776141 0.000000 6.211167 4.768177 5.514130 3.443021 2.163630 3.545028 1.107592 4.297157 2.159224 4.342014 2.459460 2.489247 3.860543 4.316758 0.000000 5.326837 4.844795 4.414152 2.707455 2.193051 2.891224 1.107614 3.635073 2.173739 3.424593 2.526296 3.100765 2.717303 3.858104 1.781708 0.000000 5.150846 2.912900 4.116508 2.131349 2.743943 3.417780 2.181063 3.160699 1.107389 2.973621 3.753320 2.536674 4.095169 4.240800 2.566291 3.088428 0.000000 6.091977 4.524387 4.351488 2.073766 3.506557 4.248514 2.174246 4.156082 1.104228 3.418002 4.317617 3.745719 4.522834 5.261072 2.396438 2.566377 1.781198 0.000000 4.903113 4.305850 2.399981 1.024086 4.189684 4.091453 3.288924 3.411847 2.145263 1.999348 5.121165 4.637952 4.115174 5.146605 4.088508 3.268866 2.839709 2.250359 0.000000 C6H9Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.8782999999999 AuxInfo=1/0/N:5,7,6,9,10,8,1,2,4,3/E:(7,8)/CRV:5.3,10.1/rA:19BrBrO1NCCCCCC3HHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s4s7;s3s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.8635865 0.5390313 0.4621015 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= 2926 NPrTT= 14068 LenC2= 2883 LenP2D= 10562. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 120 RedAO= T EigKep= 3.24D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -390.084257954743 -389.509625701155 0.574632253588 -390.065544526530 -0.555918825375 -390.271351687309 -0.205807160778 -390.288992656007 -0.017640968698 -390.294984221593 -0.005991565587 -390.296868379850 -0.001884158257 -390.296961630154 -0.000093250304 -390.296967304168 -0.000005674013 -390.296967609770 -0.000000305603 -390.296967633435 -0.000000023664 -390.296967638414 -0.000000004979 -390.296967638846 -0.000000000433 -390.296967638871 -0.000000000025 -390.296967638863 0.000000000008 -390.296967639 15 3.706661728858e+02 -1.900422375286e+03 6.387915084381e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27394932. IVT= 63424 IEndB= 63424 NGot= 939524096 MDV= 913103243 LenX= 913103243 LenY= 913088402 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523782 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27388310. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.12D-15 1.67D-09 XBig12= 2.01D+02 5.24D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.12D-15 1.67D-09 XBig12= 9.53D+01 2.46D+00. 57 vectors produced by pass 2 Test12= 5.12D-15 1.67D-09 XBig12= 4.16D-01 1.23D-01. 57 vectors produced by pass 3 Test12= 5.12D-15 1.67D-09 XBig12= 2.53D-04 1.73D-03. 36 vectors produced by pass 4 Test12= 5.12D-15 1.67D-09 XBig12= 2.61D-08 1.55D-05. 4 vectors produced by pass 5 Test12= 5.12D-15 1.67D-09 XBig12= 1.82D-12 1.54D-07. 1 vectors produced by pass 6 Test12= 5.12D-15 1.67D-09 XBig12= 3.81D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 269 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.949 8.373 101.103 1.059 -1.130 85.622 226.791 37.107 193.943 6.221 -4.147 133.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT629.400S 2018-03-30T09:36:38.000+02:00 -18.74941 -14.04292 -10.02957 -10.02544 -9.95618 -9.93415 -9.91950 -9.91885 -0.96659 -0.86043 -0.79575 -0.74102 -0.72703 -0.69788 -0.63336 -0.61781 -0.54444 -0.51386 -0.47601 -0.45692 -0.42698 -0.41628 -0.40645 -0.38921 -0.38370 -0.36396 -0.34495 -0.33859 -0.31983 -0.31204 -0.31039 -0.26800 -0.26107 -0.24796 -0.24164 -0.22763 -0.21613 -0.10214 -0.07300 -0.01946 0.02276 0.03466 0.04112 0.05552 0.06265 0.06779 0.08003 0.08895 0.10160 0.11155 0.11296 0.12335 0.12546 0.14246 0.15334 0.16381 0.17480 0.17611 0.20239 0.20653 0.22441 0.23722 0.26809 0.26960 0.29251 0.29565 0.31214 0.31602 0.33556 0.34312 0.35168 0.36418 0.38526 0.39884 0.40459 0.42371 0.43538 0.44205 0.45320 0.47260 0.47542 0.48197 0.50161 0.50831 0.51248 0.53379 0.62533 0.65852 0.67559 0.71708 0.78042 0.80503 0.83701 0.85436 0.86836 0.89718 0.93939 0.96963 1.00098 1.02994 1.05434 1.09379 1.10469 1.11975 1.13294 1.17081 1.33339 1.36031 1.41279 1.66729 6.78298 7.18283 22.36864 22.48249 22.52299 22.56779 22.63497 22.64913 31.45888 41.54405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O N C C C C C C H H H H H H H H H 0.118536 0.044416 -0.224576 -0.314662 -0.398977 -0.336925 -0.346621 -0.614512 -0.407123 0.299383 0.224227 0.230971 0.245294 0.264368 0.208879 0.210724 0.244330 0.219701 0.332564 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br O N C C C C C C 0.118536 0.044416 -0.224576 0.017902 0.056221 0.172737 0.072983 -0.614512 0.056909 0.299383 0.00000 2.18091237e+00 3.97447038e-02 9.53643309e-01 1.28948520e+02 8.37298750e+00 1.01102919e+02 1.05861571e+00 -1.13007621e+00 8.56216313e+01 -9.0418 -5.4366 -0.0007 -0.0003 -0.0002 10.4078 68.0565 116.4433 126.3090 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 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 68.0549 116.4326 126.3048 149.6468 188.2753 213.3562 230.0223 274.9972 336.4723 372.7655 387.7617 425.6061 479.6797 565.4363 596.1951 694.1646 724.1616 735.6472 815.0295 868.9806 886.8545 923.4363 969.8312 1059.2044 1081.3525 1099.5297 1135.8891 1194.3196 1228.2863 1268.4052 1275.8177 1325.4068 1341.2640 1353.9107 1369.9438 1383.2812 1427.1801 1440.4191 1455.2976 1463.0932 1480.8623 1609.5287 2981.9142 2985.3679 2989.6767 2992.7570 3040.0745 3053.1036 3063.4385 3065.2706 3520.9825 9.0634 3.5405 7.2641 10.4252 4.2539 6.8656 6.6167 2.4689 2.0136 5.2660 3.6370 4.1381 2.3232 2.4914 1.5948 3.3585 3.1286 4.2366 2.4047 2.1070 1.9713 2.6522 2.1617 2.5802 2.4766 2.3300 2.2049 1.4487 1.2547 1.2024 1.5598 1.5104 1.4649 1.4213 1.4668 1.5385 1.4413 1.0877 1.0925 1.0897 1.1050 5.4118 1.0602 1.0639 1.0648 1.0620 1.1003 1.0992 1.1001 1.0990 1.0758 0.0247 0.0283 0.0683 0.1376 0.0888 0.1841 0.2063 0.1100 0.1343 0.4311 0.3222 0.4416 0.3150 0.4693 0.3340 0.9535 0.9667 1.3508 0.9412 0.9374 0.9135 1.3325 1.1979 1.7056 1.7062 1.6597 1.6762 1.2175 1.1153 1.1398 1.4959 1.5633 1.5527 1.5350 1.6219 1.7345 1.7297 1.3296 1.3632 1.3743 1.4277 8.2601 5.5541 5.5868 5.6075 5.6043 5.9915 6.0371 6.0829 6.0841 7.8581 2.2137 0.0559 1.2838 0.1872 1.5419 0.3963 1.0921 1.8701 0.0605 7.9370 5.0621 25.2627 5.0549 2.3588 81.7921 101.1930 9.7331 63.1644 13.0900 23.9101 13.1393 6.6217 30.4982 4.2688 11.0505 13.3290 6.7153 2.6587 1.5887 13.8502 26.4284 61.8537 9.4773 3.8246 5.7459 20.5354 5.9283 12.6878 10.0419 19.7424 20.4882 214.6711 24.4660 9.8031 27.5802 33.0066 25.0931 39.5247 19.4891 22.9046 30.9132 35 35 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.03 0.07 -0.08 0.04 -0.02 0.07 0.05 -0.42 0.34 -0.01 0.16 -0.14 -0.02 -0.07 -0.01 -0.02 -0.09 0.00 0.00 0.09 -0.15 -0.01 -0.04 0.00 -0.06 0.23 -0.13 0.01 -0.11 0.07 0.04 -0.20 -0.04 -0.07 -0.05 0.12 0.00 -0.11 -0.05 -0.01 -0.13 0.03 -0.02 0.14 -0.14 0.09 0.07 -0.26 -0.19 0.24 -0.02 -0.05 0.37 -0.19 0.03 0.09 -0.06 -0.02 0.02 -0.03 0.03 -0.03 0.06 -0.05 0.04 -0.08 -0.02 -0.19 0.12 -0.02 0.13 -0.05 0.03 -0.07 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