Gaussian 09 GINC-KIMIK2026 CBGUSER 000202688 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.0673999999999 0 1 AuxInfo=1/0/N:9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22BrSO1N2NC3C3CC3C3CC3C3HHHHHHHHH/rB:;;;;s2;s6;s2;s6;s4s7;s1s8;s3s5s7;s4s9;s8;s8;s9;s10;s11;s11;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15435.inp" -scrdir="/scratch/" chk=000202688.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 000202688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 13 11 6 8 12 10 13 12 21 22 7 9 10 12 11 14 15 13 16 17 18 19 20 1.9693 1.7546 1.8274 1.217 1.3571 1.3585 1.3926 1.005 1.0094 1.4013 1.3942 1.4091 1.4966 1.5096 1.109 1.1098 1.4065 1.0867 1.0998 1.1081 1.107 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 12 12 21 2 2 7 6 6 10 2 2 2 11 11 14 6 6 13 4 4 7 1 1 1 8 8 18 3 3 5 4 4 9 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 13 21 22 22 7 9 9 10 12 12 11 14 15 14 15 15 13 16 16 7 17 17 8 18 19 18 19 19 5 7 7 9 20 20 105.9804 118.2416 123.3403 119.5021 116.4884 115.4356 124.5684 119.9952 118.2784 122.7175 118.9414 104.9856 110.226 110.5832 112.1204 111.7001 107.2675 118.0488 122.4049 119.5464 122.458 116.5668 120.9748 109.6516 106.4606 106.3342 112.7673 113.0345 108.1917 120.5747 123.9379 115.4171 122.9686 115.9793 121.052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 13 13 10 10 21 21 22 22 2 2 9 9 2 2 7 7 6 6 12 12 6 6 10 10 2 2 2 14 14 14 15 15 15 6 6 16 16 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 6 6 8 8 8 10 10 13 13 12 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 7 9 11 14 15 7 17 9 20 3 7 3 7 10 12 10 12 13 16 13 16 4 17 4 17 3 5 3 5 1 18 19 1 18 19 1 18 19 4 20 4 20 -174.2636 6.0605 169.1291 -69.9367 48.5058 -0.8008 178.9602 0.0937 -179.8083 -176.1877 6.7424 -5.9013 177.0287 179.4029 2.3168 -0.9052 -177.9914 179.914 -0.1225 0.2519 -179.7846 1.2099 -178.5407 178.4086 -1.342 116.5439 -66.4969 -60.5238 116.4354 178.7208 -62.8433 60.2741 59.0421 177.478 -59.4046 -61.3964 57.0395 -179.8431 0.1733 -179.9296 -179.7913 0.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4950 NPrTT= 24374 LenC2= 4641 LenP2D= 15405. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.11D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00474 0.00634 0.01404 0.01669 0.01797 0.01879 0.01970 0.02042 0.02065 0.02176 0.02217 0.02462 0.02866 0.04508 0.04738 0.05468 0.05602 0.05989 0.10426 0.13602 0.14471 0.14926 0.15637 0.15949 0.16025 0.16044 0.16058 0.16352 0.18424 0.21288 0.22438 0.22522 0.23167 0.24117 0.24657 0.25433 0.26223 0.26837 0.30311 0.30924 0.32645 0.32710 0.32799 0.32918 0.33418 0.33808 0.33927 0.35346 0.37813 0.41143 0.44774 0.45576 0.46152 0.46614 0.50016 0.51294 0.53274 0.55670 0.86409 RFO step: Lambda=-1.16927723D-07. 1 2 3 0.00220345 0.00000348 0.00000000 0.00000159 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 3.83325 3.48682 3.60532 2.39823 2.57079 2.58097 2.61248 1.92985 1.92775 2.69634 2.67796 2.69142 2.86585 2.88248 2.08164 2.08072 2.66482 2.06428 2.06878 2.07905 2.07819 2.07074 1.78249 2.02901 2.14756 2.04797 2.08762 2.10702 2.11164 2.06347 2.04656 2.23789 1.99841 1.86696 1.88950 1.89628 1.94221 1.93982 1.92684 2.08455 2.12861 2.06990 2.18422 2.04231 2.05664 1.89752 1.83605 1.83993 1.97368 1.97088 1.93522 2.11945 2.10390 2.05880 2.15827 2.02736 2.09746 2.93316 -0.25875 -2.94192 -0.84723 1.24572 -0.01452 3.11987 -0.00711 -3.13415 3.10941 0.01638 -0.04006 -3.13309 3.07738 -0.03524 -0.01525 -3.12788 -3.09630 0.02768 -0.00380 3.12019 0.02581 -3.10852 -3.14079 0.00807 2.63865 -0.55105 -0.47465 2.61884 -3.12474 -1.09242 1.12298 1.09789 3.13021 -0.93758 -1.05732 0.97499 -3.09279 0.01609 -3.14061 -3.10849 0.01800 0.00002 0.00002 0.00009 -0.00013 -0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00001 0.00003 0.00003 0.00003 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00006 0.00005 0.00000 -0.00001 -0.00003 0.00005 -0.00004 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00009 -0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00021 0.00015 0.00029 -0.00009 -0.00001 -0.00003 0.00002 -0.00002 -0.00004 -0.00006 -0.00007 -0.00003 -0.00007 -0.00015 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00009 0.00003 0.00007 -0.00012 0.00005 -0.00016 0.00011 -0.00002 -0.00008 0.00009 -0.00003 -0.00008 -0.00022 0.00010 0.00014 0.00008 -0.00008 0.00004 0.00003 -0.00007 -0.00003 0.00010 -0.00006 -0.00003 -0.00004 0.00004 0.00006 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00007 -0.00001 0.00006 0.00019 0.00024 0.00016 0.00010 -0.00028 0.00007 -0.00018 -0.00017 -0.00023 -0.00019 -0.00026 0.00012 0.00014 0.00005 0.00007 0.00003 -0.00007 0.00010 0.00001 -0.00016 0.00022 -0.00018 0.00020 0.00006 0.00012 0.00008 0.00014 0.00014 0.00008 0.00019 0.00020 0.00015 0.00026 -0.00007 -0.00013 -0.00001 -0.00017 0.00009 -0.00009 0.00018 0.00004 0.00007 0.00033 -0.00011 -0.00003 -0.00004 0.00005 0.00003 0.00008 0.00002 0.00008 0.00007 0.00015 -0.00014 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00010 0.00000 0.00010 -0.00007 -0.00003 -0.00004 0.00001 0.00001 -0.00009 0.00013 -0.00004 -0.00019 -0.00015 0.00008 0.00013 0.00011 0.00000 0.00003 0.00000 -0.00003 0.00009 0.00001 -0.00010 0.00013 -0.00009 -0.00008 0.00011 -0.00001 -0.00009 -0.00007 0.00022 -0.00014 -0.00003 0.00005 -0.00002 -0.00214 -0.00265 0.00285 0.00282 0.00278 -0.00020 0.00009 0.00024 0.00023 0.00007 -0.00016 0.00051 0.00029 -0.00016 -0.00032 0.00034 0.00018 0.00020 0.00011 -0.00030 -0.00039 -0.00009 -0.00038 0.00005 -0.00024 0.00073 0.00094 0.00057 0.00078 0.00029 0.00034 0.00031 0.00052 0.00056 0.00053 0.00034 0.00038 0.00035 0.00001 0.00002 0.00009 0.00010 0.00025 0.00022 0.00063 -0.00020 -0.00004 -0.00007 0.00007 0.00001 0.00004 -0.00004 0.00001 0.00004 0.00008 -0.00028 -0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00016 0.00009 0.00014 0.00000 -0.00014 0.00001 -0.00015 0.00012 -0.00011 0.00006 0.00005 -0.00022 -0.00024 -0.00013 0.00023 0.00025 0.00008 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00012 -0.00012 0.00016 0.00006 -0.00007 -0.00005 0.00020 -0.00013 -0.00006 0.00001 0.00005 -0.00215 -0.00259 0.00304 0.00306 0.00295 -0.00010 -0.00019 0.00031 0.00005 -0.00010 -0.00039 0.00032 0.00003 -0.00004 -0.00018 0.00039 0.00025 0.00022 0.00005 -0.00020 -0.00038 -0.00025 -0.00017 -0.00013 -0.00004 0.00078 0.00107 0.00065 0.00093 0.00043 0.00041 0.00050 0.00072 0.00071 0.00079 0.00027 0.00026 0.00034 -0.00017 0.00011 0.00000 0.00028 3.83350 3.48704 3.60595 2.39803 2.57075 2.58090 2.61255 1.92987 1.92779 2.69630 2.67797 2.69147 2.86593 2.88220 2.08163 2.08069 2.66486 2.06425 2.06878 2.07906 2.07818 2.07074 1.78265 2.02910 2.14770 2.04798 2.08748 2.10703 2.11149 2.06359 2.04645 2.23795 1.99847 1.86673 1.88926 1.89614 1.94244 1.94006 1.92693 2.08450 2.12865 2.06991 2.18423 2.04228 2.05664 1.89759 1.83593 1.83981 1.97384 1.97094 1.93515 2.11940 2.10410 2.05867 2.15821 2.02737 2.09751 2.93100 -0.26134 -2.93888 -0.84417 1.24867 -0.01462 3.11968 -0.00679 -3.13410 3.10931 0.01599 -0.03973 -3.13306 3.07735 -0.03542 -0.01486 -3.12763 -3.09608 0.02773 -0.00400 3.11981 0.02556 -3.10869 -3.14092 0.00802 2.63943 -0.54999 -0.47400 2.61976 -3.12431 -1.09201 1.12348 1.09861 3.13091 -0.93678 -1.05706 0.97525 -3.09245 0.01592 -3.14050 -3.10849 0.01827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000026 0.006519 0.002204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461435e-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 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 13 11 6 8 12 10 13 12 21 22 7 9 10 12 11 14 15 13 16 17 18 19 20 2.0285 1.8451 1.9079 1.2691 1.3604 1.3658 1.3825 1.0212 1.0201 1.4268 1.4171 1.4242 1.5165 1.5253 1.1016 1.1011 1.4102 1.0924 1.0947 1.1002 1.0997 1.0958 -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 = 0.0|-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|-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 6 10 12 12 21 2 2 7 6 6 10 2 2 2 11 11 14 6 6 13 4 4 7 1 1 1 8 8 18 3 3 5 4 4 9 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 13 21 22 22 7 9 9 10 12 12 11 14 15 14 15 15 13 16 16 7 17 17 8 18 19 18 19 19 5 7 7 9 20 20 102.1293 116.2537 123.0461 117.3403 119.6121 120.7232 120.9881 118.2281 117.2594 128.2216 114.5006 106.9688 108.2603 108.6486 111.2805 111.1434 110.4 119.4357 121.9603 118.5965 125.1467 117.0156 117.8365 108.7202 105.1977 105.4201 113.0836 112.923 110.8799 121.4356 120.5445 117.9608 123.6597 116.1594 120.1757 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 8 8 6 6 6 13 13 10 10 21 21 22 22 2 2 9 9 2 2 7 7 6 6 12 12 6 6 10 10 2 2 2 14 14 14 15 15 15 6 6 16 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 6 6 8 8 8 10 10 13 13 12 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 7 9 11 14 15 7 17 9 20 3 7 3 7 10 12 10 12 13 16 13 16 4 17 4 17 3 5 3 5 1 18 19 1 18 19 1 18 19 4 20 4 168.0574 -14.8254 -168.5594 -48.5425 71.3747 -0.8318 178.7553 -0.4073 -179.5738 178.1561 0.9384 -2.2951 -179.5128 176.3211 -2.0192 -0.874 -179.2143 -177.405 1.5862 -0.2177 178.7735 1.479 -178.1049 -179.9539 0.4621 151.1833 -31.5731 -27.1953 150.0483 -179.0344 -62.5912 64.3421 62.9043 179.3475 -53.7192 -60.5802 55.8631 -177.2037 0.9217 -179.9437 -178.1036 -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 0 252.0673999999999 AuxInfo=1/0/N:9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22BrSO1N2NC3C3CC3C3CC3C3HHHHHHHHH/rB:;;;;s2;s6;s2;s6;s4s7;s1s8;s3s5s7;s4s9;s8;s8;s9;s10;s11;s11;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.482645 0.000000 8.118631 3.834663 0.000000 8.177815 4.553775 4.373990 0.000000 7.417657 3.097791 2.268170 4.682132 0.000000 5.709581 1.754554 3.475442 2.802798 3.149841 0.000000 6.989513 2.674674 2.398954 2.424823 2.443007 1.401256 0.000000 2.855922 1.827397 5.567947 5.426701 4.887403 2.860640 4.157901 0.000000 5.784625 2.792477 4.679521 2.429669 4.451132 1.394154 2.420841 3.112488 0.000000 8.104777 3.993587 3.079441 1.357071 3.491569 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AuxInfo=1/0/N:9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22BrSO1N2NC3C3CC3C3CC3C3HHHHHHHHH/rB:;;;;s2;s6;s2;s6;s4s7;s1s8;s3s5s7;s4s9;s8;s8;s9;s10;s11;s11;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636961 0.000000 9.120310 4.509550 0.000000 8.141998 4.709296 4.159590 0.000000 7.435192 3.069296 2.313405 4.889348 0.000000 5.805535 1.845146 3.723686 2.865320 3.114914 0.000000 7.161861 2.851405 2.422129 2.471827 2.485385 1.426840 0.000000 2.903004 1.907853 6.294899 5.443967 4.860354 2.919557 4.279128 0.000000 5.721179 2.846975 4.830189 2.447233 4.494322 1.417114 2.440660 3.070555 0.000000 8.168011 4.154333 2.815788 1.360404 3.674926 2.434311 1.424239 5.322634 2.749563 0.000000 2.028466 2.768615 7.242556 6.912581 5.489579 4.248935 5.494700 1.525344 4.582338 6.669617 0.000000 7.899540 3.331623 1.269087 3.775777 1.382465 2.648276 1.516545 5.096620 3.894490 2.473826 6.034106 0.000000 7.001714 4.154038 4.959934 1.365793 5.178114 2.441506 2.785160 4.460594 1.410164 2.315141 5.975577 4.288463 0.000000 3.095914 2.484017 6.480594 5.166327 5.065035 2.970375 4.299999 1.101557 2.863280 5.184733 2.181684 5.255275 4.133010 0.000000 3.070880 2.489116 6.660458 5.438254 5.523958 3.185981 4.589833 1.101070 3.016617 5.488603 2.179596 5.550222 4.337495 1.808686 0.000000 4.896037 3.017472 5.827758 3.409967 5.257202 2.200068 3.449497 2.549083 1.092367 3.839682 4.057177 4.829441 2.157877 2.303256 2.278597 0.000000 9.193590 5.012762 2.449271 2.098131 3.886782 3.420969 2.164037 6.332100 3.844111 1.094749 7.622016 2.597238 3.301652 6.212767 6.533629 4.933816 0.000000 2.548560 2.995257 7.362576 7.405047 5.662376 4.657752 5.834031 2.202955 5.115659 7.073580 1.100186 6.229567 6.522817 3.115860 2.540290 4.640632 7.984967 0.000000 2.551545 3.009611 7.223563 7.213178 5.242622 4.523898 5.624318 2.200640 5.028202 6.852107 1.099733 5.990840 6.389280 2.527438 3.112057 4.647901 7.738661 1.811704 0.000000 7.261970 5.024177 6.012829 2.094224 6.262354 3.438111 3.880735 4.998383 2.177788 3.295698 6.512186 5.381375 1.095789 4.579845 4.732138 2.483903 4.181941 7.102404 6.997811 0.000000 6.528311 2.442771 3.244167 5.049283 1.021235 2.861473 2.694210 4.083048 4.206706 4.003275 4.606936 2.119882 5.089173 4.252069 4.870852 4.814949 4.432890 4.868675 4.276534 6.128875 0.000000 8.173745 3.921366 2.519375 5.764255 1.020122 4.118698 3.406913 5.724069 5.504570 4.483881 6.192151 2.060891 6.151099 5.980610 6.407130 6.265037 4.507705 6.269796 5.862907 7.240927 1.764401 0.000000 1.0920205 0.1823269 0.1580847 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4950 NPrTT= 24374 LenC2= 4614 LenP2D= 15229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.24D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 153 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -905.439514929612 -905.334653312566 0.104861617046 -905.575086314405 -0.240433001839 -905.525659484092 0.049426830313 -905.663195491236 -0.137536007144 -905.687206482286 -0.024010991050 -905.688091494688 -0.000885012402 -905.688258521240 -0.000167026552 -905.688291730762 -0.000033209521 -905.688293540561 -0.000001809799 -905.688293755021 -0.000000214460 -905.688293774840 -0.000000019819 -905.688293780385 -0.000000005546 -905.688293780517 -0.000000000131 -905.688293780539 -0.000000000023 -905.688293781 15 8.940506717159e+02 -3.785176056517e+03 1.154684945007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989908. IVT= 94425 IEndB= 94425 NGot= 939524096 MDV= 862506266 LenX= 862506266 LenY= 862481176 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.26239078e+00 -7.15239771e-02 1.24937578e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014567312 0.008350509 -0.000948811 -0.011534926 -0.033038542 0.001797834 0.031246867 -0.027697435 -0.056742285 0.011357623 0.007815567 -0.000482210 0.000132155 0.004326654 -0.001335435 0.002088912 0.004179205 0.001571925 0.015449160 -0.000499011 0.000438668 -0.004428850 0.025098748 0.001213201 0.001602072 0.014277825 -0.000018399 0.001489626 0.000503670 -0.000528115 -0.000742130 -0.017242399 -0.003309585 -0.022186347 0.010397030 0.051471127 0.000952692 0.003291373 0.000271831 -0.001492519 -0.003158491 -0.002134728 -0.001286827 -0.004466743 0.000739542 -0.003891243 0.002200950 0.000189640 -0.003302153 0.000478684 0.000122037 0.000807129 0.003848574 0.003129529 0.001050604 0.003592859 -0.001046923 -0.000623149 -0.001520499 -0.000108523 -0.004878717 0.009269457 0.009544285 0.002757335 -0.010007983 -0.003834607 0.056742285 0.013379658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -905.703669353453 -905.703719505878 -0.000050152425 -905.703719516541 -0.000000010663 -905.703719855827 -0.000000339287 -905.703719926530 -0.000000070703 -905.703719946924 -0.000000020394 -905.703719947329 -0.000000000405 -905.703719947541 -0.000000000212 -905.703719947539 0.000000000002 -905.703719948 9 8.933787847145e+02 -3.749076776835e+03 1.136994230671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989908. IVT= 94425 IEndB= 94425 NGot= 939524096 MDV= 862506266 LenX= 862506266 LenY= 862481176 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.130078 -18.743562 -14.032062 -14.012987 -10.021980 -9.985944 -9.985167 -9.972527 -9.956931 -9.951767 -9.950118 -9.940720 -7.731221 -5.754586 -5.749219 -5.740643 -0.957500 -0.883215 -0.839289 -0.800131 -0.776958 -0.732771 -0.718626 -0.668506 -0.613208 -0.597440 -0.566590 -0.553320 -0.509842 -0.477031 -0.468822 -0.467707 -0.440245 -0.418859 -0.412008 -0.398774 -0.391480 -0.378099 -0.368264 -0.359014 -0.353875 -0.344612 -0.318594 -0.302364 -0.266384 -0.263934 -0.259567 -0.239132 -0.230607 -0.221918 -0.210738 -0.093388 -0.087843 -0.074030 -0.035540 -0.014282 0.001476 0.021307 0.027866 0.036720 0.065122 0.076739 0.087052 0.096528 0.106518 0.113673 0.133887 0.142171 0.145800 0.156525 0.157304 0.173213 0.175964 0.182085 0.215639 0.234079 0.241597 0.248699 0.253504 0.260544 0.266045 0.281871 0.289355 0.296583 0.305413 0.320305 0.329301 0.344466 0.355441 0.362009 0.371787 0.379029 0.390006 0.396017 0.400971 0.416726 0.430895 0.441493 0.445274 0.458998 0.460801 0.472507 0.486182 0.498213 0.530608 0.535592 0.558221 0.585730 0.608247 0.622810 0.633342 0.644931 0.667943 0.692280 0.733140 0.769882 0.784010 0.810199 0.836657 0.847791 0.872680 0.881646 0.897133 0.945065 0.947053 0.966982 0.980759 1.012025 1.040112 1.053487 1.062465 1.104403 1.121132 1.192014 1.215035 1.257409 1.295216 1.334655 1.467346 1.669868 5.108979 5.151048 5.227877 6.337326 7.461934 22.271380 22.455013 22.490343 22.534592 22.574723 22.595810 22.646313 22.706324 31.435046 31.508156 41.545293 191.709048 121.095984 29.117645 22.045630 22.046291 15.957749 15.958377 15.955771 15.956870 15.955104 15.954134 15.953742 15.953797 18.392653 17.452244 17.460805 17.472526 2.469357 1.828970 2.128758 1.450263 1.345195 1.403401 1.644948 1.780481 1.670433 1.407634 1.625338 1.720594 1.440900 1.367735 1.293822 1.059668 1.524617 1.320182 1.326878 1.329061 1.137772 1.127142 1.893810 1.369353 1.438092 1.807927 1.762867 1.418361 0.778177 0.726208 1.259644 2.035840 1.797708 2.103511 2.165422 1.716159 1.521799 1.606765 1.940148 2.054675 2.199597 0.458624 0.295811 0.696763 1.622801 1.755606 1.208837 0.944622 1.303253 1.325977 1.132598 1.414957 1.406258 1.289435 1.271276 1.572577 1.747530 1.201047 1.286156 1.164604 1.323057 1.478712 1.153267 1.154332 1.529318 1.601974 1.802840 1.485111 1.533809 1.845399 1.911178 1.699302 1.850616 1.811440 1.719317 2.009898 2.419252 1.867865 1.554793 1.837489 2.402031 1.724195 1.461538 1.615279 2.508558 1.772981 2.716599 2.166442 2.511547 2.468481 2.447650 2.613342 2.798033 2.218764 2.515253 2.097152 2.101590 2.443520 2.279244 2.553446 2.686150 2.877094 2.732618 2.509159 2.787196 2.796585 3.076794 2.748710 3.002738 2.986972 3.011013 2.844669 2.840875 2.566803 2.616011 2.758719 3.082398 2.758267 2.766747 2.922265 3.319859 2.822172 3.710203 5.144821 13.856498 13.791544 13.632232 3.690639 29.468696 57.411239 57.404325 57.405248 57.398996 57.379305 57.401666 57.396004 57.387223 80.074720 80.069392 105.845180 495.305476 8.933787847145D+02 PT1827.600S Tue Nov 7 13:24:43 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 Br S O N N C C C C C C C C H H 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-0.35639 0.34437 -0.04548 0.06414 0.37215 -0.27794 -0.28570 0.28481 -0.25046 -0.08913 0.05288 -0.12001 -0.07958 0.02612 -0.05412 -0.15776 0.03302 0.08246 -0.25251 0.01984 0.06414 0.12036 0.24536 -0.13872 -0.12175 0.22720 0.34963 0.08983 0.53269 -0.11631 0.68319 0.01435 -0.82873 -1.91673 0.53905 -0.64036 -0.77049 0.27163 -0.25785 -0.28237 0.49676 -0.51079 0.75663 1.04042 -0.08338 -0.00490 0.08414 -0.27911 0.04842 -0.00137 0.07641 0.36236 0.45439 -0.18279 0.12562 -0.31753 -0.03300 -0.00955 -0.02578 -0.05082 -0.07089 -0.03764 -0.00646 -0.02146 0.06339 0.00937 -0.01491 0.01340 -0.02312 -0.03194 0.00398 -0.02627 -0.01534 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21518 0.76981 1.09891 1.18201 1.36618 0.33533 0.39978 0.55734 0.02547 0.02063 0.02344 0.74107 1.22730 0.97849 1.00704 1.07732 0.88235 1.78809 1.79638 1.81026 0.21231 0.21126 0.20920 0.56949 0.67282 0.84836 0.31427 0.56335 0.91926 1.13253 0.85918 0.97419 0.86175 1.04357 1.27819 1.05098 0.25395 0.43123 0.37433 1.15981 0.83028 0.89444 0.75509 1.08035 1.00673 0.82377 0.15212 0.01091 0.28382 1.15914 0.83128 0.82691 0.73411 1.01622 0.98617 1.13651 0.23355 0.22849 0.46984 1.17447 0.81391 0.74478 0.65308 0.86272 0.91017 0.78279 -0.02152 0.00722 0.25412 1.17433 0.81393 0.75263 0.46661 0.90028 0.90399 0.80511 -0.26126 -0.03727 0.21902 1.17436 0.81418 0.72388 0.75796 0.79624 0.87002 0.97031 0.05772 0.15307 0.26110 1.17433 0.81407 0.75195 0.51655 0.94346 0.90116 0.78853 0.09157 -0.09258 0.24992 1.17445 0.81400 0.76984 0.54901 0.96859 0.87477 0.72807 0.18714 0.15190 0.20121 1.17443 0.81415 0.72191 0.83944 0.76423 0.84320 0.98232 0.07798 0.16870 0.27489 1.17454 0.81402 0.79012 0.26118 0.83969 0.88937 0.75375 0.04596 0.13137 0.14972 1.17444 0.81411 0.76880 0.51652 0.87049 0.96402 0.74142 0.13453 0.15875 0.21319 0.50668 0.19856 0.50821 0.20091 0.51564 0.24041 0.50930 0.19884 0.50772 0.19748 0.50801 0.19990 0.51525 0.23739 0.48499 0.18643 0.48676 0.17225 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br S O N N C C C C C C C C H H H H H H H H H 0.005923 0.171380 -0.259909 0.002689 -0.622215 -0.181739 0.262630 -0.578844 -0.138962 -0.418974 -0.661263 0.150284 -0.356269 0.294759 0.290885 0.243951 0.291856 0.294798 0.292092 0.247359 0.328578 0.340994 0.00000 -1.95987881e+00 -2.47496547e-01 4.56381508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9815 -0.6291 1.1600 5.1533 -117.5923 -87.5991 -94.2272 4.8003 2.0743 -5.6763 -17.7861 12.2071 5.5790 4.8003 2.0743 -5.6763 180.8618 -29.5290 -18.6451 28.3975 -11.6769 -5.4564 58.1962 -8.8546 5.0890 -5.9203 -5573.6845 -1098.7908 -168.5033 328.8189 -14.9173 216.2163 -31.3659 -45.3535 25.8870 -1155.9127 -867.8489 -242.2377 -5.7027 -8.0397 81.1353 0 -905.7037199 9.254E-9 4.593E-5 -13.2235211,9.0756866,4.1478345,3.5689021,1.5422138,-4.2201708 C01 [X(C8H9Br1N2O1S1)] -1.9598788 -0.2474965 0.4563815 @ -0.000019533 0.000001867 0.000015656 0.000067522 -0.000082706 -0.000011120 -0.000124557 0.000003230 0.000035666 -0.000019699 -0.000006401 -0.000001224 -0.000050057 0.000052565 -0.000026149 0.000003889 0.000002227 0.000020796 -0.000051084 -0.000027306 -0.000014120 -0.000153808 0.000056414 0.000021874 -0.000011192 0.000020371 0.000005203 -0.000002716 0.000048433 0.000021393 0.000094639 0.000014557 -0.000005849 0.000216437 -0.000027385 -0.000074846 0.000045467 0.000007636 -0.000030469 0.000022305 0.000001291 0.000001314 0.000005698 -0.000006213 0.000008160 0.000005866 0.000003702 0.000008143 0.000001427 -0.000001787 -0.000016521 -0.000010425 -0.000007316 0.000012108 -0.000012300 0.000000586 0.000002583 -0.000005922 -0.000000491 0.000006656 -0.000009742 -0.000013863 0.000016572 0.000007785 -0.000039410 0.000004176 252.0673999999999 AuxInfo=1/0/N:9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22BrSO1N2NC3C3CC3C3CC3C3HHHHHHHHH/rB:;;;;s2;s6;s2;s6;s4s7;s1s8;s3s5s7;s4s9;s8;s8;s9;s10;s11;s11;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000202688 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9BrN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.0673999999999 0 1 AuxInfo=1/0/N:9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22BrSO1N2NC3C3CC3C3CC3C3HHHHHHHHH/rB:;;;;s2;s6;s2;s6;s4s7;s1s8;s3s5s7;s4s9;s8;s8;s9;s10;s11;s11;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-497.inp" -scrdir="/scratch/" chk=000202688-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 000202688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000055 0.131940 0.036884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.402377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.0000379970 157 355 157 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.0673999999999 AuxInfo=1/0/N:9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22BrSO1N2NC3C3CC3C3CC3C3HHHHHHHHH/rB:;;;;s2;s6;s2;s6;s4s7;s1s8;s3s5s7;s4s9;s8;s8;s9;s10;s11;s11;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636961 0.000000 9.120310 4.509550 0.000000 8.141998 4.709296 4.159589 0.000000 7.435193 3.069296 2.313405 4.889348 0.000000 5.805536 1.845146 3.723685 2.865320 3.114914 0.000000 7.161861 2.851405 2.422128 2.471828 2.485386 1.426839 0.000000 2.903005 1.907853 6.294898 5.443967 4.860354 2.919557 4.279128 0.000000 5.721179 2.846975 4.830188 2.447233 4.494322 1.417114 2.440660 3.070554 0.000000 8.168012 4.154334 2.815787 1.360405 3.674927 2.434311 1.424239 5.322634 2.749563 0.000000 2.028466 2.768615 7.242556 6.912581 5.489579 4.248936 5.494700 1.525344 4.582338 6.669618 0.000000 7.899541 3.331623 1.269087 3.775778 1.382465 2.648276 1.516545 5.096620 3.894490 2.473826 6.034107 0.000000 7.001715 4.154038 4.959933 1.365792 5.178114 2.441506 2.785160 4.460594 1.410164 2.315141 5.975577 4.288463 0.000000 3.095914 2.484017 6.480594 5.166327 5.065036 2.970376 4.299999 1.101557 2.863280 5.184734 2.181684 5.255275 4.133010 0.000000 3.070881 2.489116 6.660457 5.438253 5.523958 3.185982 4.589833 1.101071 3.016617 5.488604 2.179597 5.550222 4.337495 1.808686 0.000000 4.896038 3.017472 5.827757 3.409967 5.257202 2.200069 3.449497 2.549084 1.092367 3.839682 4.057178 4.829441 2.157877 2.303256 2.278598 0.000000 9.193590 5.012762 2.449270 2.098131 3.886782 3.420969 2.164037 6.332099 3.844111 1.094748 7.622016 2.597238 3.301651 6.212767 6.533629 4.933816 0.000000 2.548561 2.995258 7.362576 7.405048 5.662377 4.657753 5.834031 2.202956 5.115659 7.073580 1.100186 6.229568 6.522818 3.115860 2.540291 4.640633 7.984967 0.000000 2.551546 3.009611 7.223563 7.213178 5.242622 4.523898 5.624318 2.200640 5.028202 6.852108 1.099733 5.990840 6.389280 2.527438 3.112058 4.647902 7.738660 1.811704 0.000000 7.261970 5.024176 6.012828 2.094223 6.262354 3.438111 3.880735 4.998382 2.177788 3.295698 6.512186 5.381375 1.095789 4.579845 4.732137 2.483902 4.181940 7.102404 6.997810 0.000000 6.528312 2.442772 3.244167 5.049283 1.021234 2.861472 2.694210 4.083048 4.206706 4.003275 4.606937 2.119882 5.089174 4.252069 4.870852 4.814950 4.432890 4.868676 4.276534 6.128875 0.000000 8.173745 3.921365 2.519376 5.764255 1.020121 4.118697 3.406913 5.724069 5.504570 4.483881 6.192151 2.060891 6.151098 5.980609 6.407129 6.265037 4.507706 6.269795 5.862906 7.240926 1.764400 0.000000 C8H9BrN2OS 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 0 252.0673999999999 AuxInfo=1/0/N:9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,11.2,12.1/rA:22BrSO1N2NC3C3CC3C3CC3C3HHHHHHHHH/rB:;;;;s2;s6;s2;s6;s4s7;s1s8;s3s5s7;s4s9;s8;s8;s9;s10;s11;s11;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0920205 0.1823269 0.1580847 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= 4950 NPrTT= 24374 LenC2= 4614 LenP2D= 15229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.24D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -905.453868287523 -904.809771324289 0.644096963233 -905.351981970614 -0.542210646325 -905.641113424606 -0.289131453992 -905.686353149564 -0.045239724959 -905.696473132798 -0.010119983233 -905.702794033674 -0.006320900876 -905.703591270533 -0.000797236859 -905.703711760250 -0.000120489717 -905.703727187917 -0.000015427667 -905.703728462466 -0.000001274550 -905.703728602796 -0.000000140330 -905.703728629614 -0.000000026818 -905.703728631063 -0.000000001449 -905.703728631208 -0.000000000144 -905.703728631222 -0.000000000015 -905.703728631226 -0.000000000004 -905.703728631 17 8.933787602700e+02 -3.749076658845e+03 1.136994131947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990164. IVT= 94681 IEndB= 94681 NGot= 939524096 MDV= 862506010 LenX= 862506010 LenY= 862480920 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523715 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78902280. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 7.83D-15 1.45D-09 XBig12= 4.11D+02 9.11D+00. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.83D-15 1.45D-09 XBig12= 1.63D+02 2.68D+00. 66 vectors produced by pass 2 Test12= 7.83D-15 1.45D-09 XBig12= 8.12D-01 1.05D-01. 66 vectors produced by pass 3 Test12= 7.83D-15 1.45D-09 XBig12= 1.07D-03 3.47D-03. 55 vectors produced by pass 4 Test12= 7.83D-15 1.45D-09 XBig12= 2.23D-07 4.86D-05. 9 vectors produced by pass 5 Test12= 7.83D-15 1.45D-09 XBig12= 1.29D-11 3.19D-07. 2 vectors produced by pass 6 Test12= 7.83D-15 1.45D-09 XBig12= 1.36D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.52D-15 Solved reduced A of dimension 331 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.434 4.421 145.324 0.244 -0.951 63.111 383.894 10.054 291.232 -4.693 -7.867 101.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT912.600S Tue Nov 7 13:29:20 2017 -88.13008 -18.74357 -14.03207 -14.01299 -10.02199 -9.98594 -9.98516 -9.97252 -9.95693 -9.95177 -9.95012 -9.94072 -7.73122 -5.75458 -5.74922 -5.74064 -0.95751 -0.88322 -0.83929 -0.80013 -0.77696 -0.73277 -0.71863 -0.66850 -0.61321 -0.59744 -0.56659 -0.55332 -0.50985 -0.47703 -0.46882 -0.46770 -0.44025 -0.41886 -0.41201 -0.39877 -0.39148 -0.37810 -0.36827 -0.35902 -0.35387 -0.34461 -0.31859 -0.30236 -0.26638 -0.26393 -0.25957 -0.23914 -0.23061 -0.22192 -0.21074 -0.09339 -0.08784 -0.07403 -0.03553 -0.01429 0.00148 0.02127 0.02787 0.03672 0.06512 0.07674 0.08704 0.09653 0.10651 0.11367 0.13388 0.14217 0.14579 0.15652 0.15730 0.17321 0.17596 0.18208 0.21563 0.23406 0.24161 0.24870 0.25351 0.26055 0.26604 0.28185 0.28935 0.29659 0.30540 0.32030 0.32928 0.34446 0.35542 0.36198 0.37184 0.37903 0.38999 0.39600 0.40098 0.41672 0.43089 0.44149 0.44527 0.45898 0.46080 0.47253 0.48619 0.49821 0.53059 0.53560 0.55821 0.58572 0.60824 0.62283 0.63333 0.64489 0.66793 0.69231 0.73314 0.76987 0.78402 0.81021 0.83667 0.84778 0.87268 0.88164 0.89714 0.94507 0.94705 0.96700 0.98074 1.01205 1.04013 1.05349 1.06246 1.10440 1.12114 1.19201 1.21503 1.25740 1.29521 1.33466 1.46730 1.66986 5.10899 5.15106 5.22786 6.33734 7.46193 22.27138 22.45502 22.49034 22.53459 22.57473 22.59581 22.64631 22.70632 31.43504 31.50815 41.54528 191.70905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br S O N N C C C C C C C C H H H H H H H H H 0.005925 0.171419 -0.259892 0.002683 -0.622226 -0.181741 0.262680 -0.578920 -0.138979 -0.418938 -0.661286 0.150239 -0.356243 0.294766 0.290885 0.243952 0.291824 0.294797 0.292099 0.247368 0.328583 0.341007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br S O N N C C C C C C C C 0.005925 0.171419 -0.259892 0.002683 0.047364 -0.181741 0.262680 0.006731 0.104973 -0.127114 -0.074390 0.150239 -0.108876 0.00000 1.88793566e+00 -5.73153712e-01 -4.65871578e-01 2.13433915e+02 4.42058826e+00 1.45323527e+02 2.44136125e-01 -9.50947508e-01 6.31112042e+01 -4.3166 -1.3406 -0.0022 -0.0022 -0.0013 5.7530 12.3093 54.0396 63.5919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6742 54.0352 63.5764 70.6709 114.1795 127.8751 136.9683 204.4932 224.4290 243.1351 304.4760 333.2286 378.9942 436.7549 492.9027 521.1808 566.7781 594.7522 599.6041 603.3017 671.4500 692.3300 710.3269 758.1974 765.1712 782.0097 827.4517 938.2066 942.6814 965.4074 1018.6013 1058.4682 1061.5176 1071.1904 1099.5919 1136.7068 1181.4849 1220.1592 1266.5435 1270.8912 1279.4620 1303.6856 1348.0279 1391.8845 1443.0678 1455.4629 1460.7556 1518.3775 1547.1185 1582.8657 1630.1334 3038.8796 3064.7920 3119.1417 3137.7495 3154.4046 3157.4373 3178.2319 3480.6298 3644.2400 10.1503 9.1392 4.9861 2.7225 4.4328 3.0556 10.4009 7.0331 6.0618 5.5241 6.2728 6.5193 3.2022 7.4955 4.6362 2.8047 1.2928 7.5683 1.5749 2.9955 7.1765 5.5682 4.3663 5.3930 4.5877 1.1238 1.3078 1.3042 1.4161 1.4892 4.6696 5.4970 4.6634 1.8987 1.0405 2.1511 2.0267 1.1471 1.5129 1.2138 1.3725 4.1552 2.4981 2.3251 1.9311 1.1000 1.1320 5.8673 6.4910 2.3147 1.8979 1.0563 1.0561 1.1101 1.0897 1.1120 1.0923 1.0945 1.0470 1.1031 0.0008 0.0157 0.0119 0.0080 0.0340 0.0294 0.1150 0.1733 0.1799 0.1924 0.3426 0.4265 0.2710 0.8424 0.6636 0.4489 0.2447 1.5773 0.3336 0.6424 1.9063 1.5725 1.2980 1.8266 1.5826 0.4049 0.5276 0.6764 0.7414 0.8178 2.8546 3.6286 3.0960 1.2836 0.7412 1.6376 1.6669 1.0062 1.4299 1.1551 1.3238 4.1609 2.6746 2.6539 2.3693 1.3729 1.4232 7.9699 9.1540 3.4169 2.9714 5.7473 5.8447 6.3632 6.3209 6.5189 6.4161 6.5141 7.4736 8.6310 4.2944 3.3608 1.5190 3.1363 3.5295 0.8329 1.0381 3.4423 2.2867 6.7720 11.8735 1.2497 2.2772 6.7391 9.2633 8.1326 105.8726 47.1803 125.4779 57.5899 49.5923 3.1569 7.9795 22.2176 17.6343 16.7666 19.7300 3.0344 4.5057 1.7908 4.9787 21.3439 18.3541 5.3872 1.8497 1.9636 6.5500 27.1336 4.7030 2.4134 13.5944 7.8067 126.4343 39.0200 36.7130 7.3759 1.5584 44.3105 92.4713 193.1781 269.8712 3.3924 8.2067 2.0613 11.6515 6.1566 0.5322 11.0803 30.0786 72.4913 35 16 8 7 7 6 6 6 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