Gaussian 09 GINC-KIMIK2081 CBGUSER 000256062 EM64L-G09RevD.01 12-Feb-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 296.0519999999998 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27BrO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22036.inp" -scrdir="/scratch/" chk=000256062.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256062 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 18 27 18 7 8 9 7 11 12 10 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 1.913 1.2086 1.3796 0.9971 1.2098 1.5128 1.4051 1.3992 1.4934 1.4024 1.4037 1.4045 1.482 1.3987 1.0916 1.3966 1.0951 1.397 1.0914 1.3983 1.095 1.3983 1.0912 1.0903 1.3977 1.0907 1.3957 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 18 7 7 8 7 7 11 2 2 5 5 5 10 5 5 13 8 8 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 1 1 15 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 8 9 9 11 12 12 5 6 6 10 18 18 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 15 16 16 4 8 8 111.9368 122.2579 117.8638 119.871 121.6796 118.1989 120.1207 120.8033 122.9714 116.1883 119.7494 120.3858 119.8602 120.0973 119.9162 119.9814 120.1383 119.4304 120.4313 120.0879 120.3909 119.5209 120.1663 119.456 120.377 120.1646 119.7945 120.0403 119.978 119.899 120.1223 118.9702 120.1524 120.8771 118.8517 120.0669 121.0813 119.0156 119.1829 121.8015 118.9775 111.2054 129.8171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 27 27 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 7 7 12 12 7 7 11 11 5 5 18 18 5 5 10 10 5 5 19 19 8 8 20 20 6 6 21 21 6 6 22 22 9 9 23 23 11 11 25 25 12 12 26 26 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 4 8 2 6 2 6 10 18 10 18 13 19 13 19 2 5 2 5 15 21 15 21 16 22 16 22 14 20 14 20 3 4 3 4 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 1 16 1 16 1 15 1 15 -0.4747 179.5919 105.1906 -76.9556 -73.8192 104.0346 -179.2795 -0.062 -0.2889 178.9286 179.403 0.2228 0.3686 -178.8116 152.6098 -25.1929 -27.0698 155.1276 -179.3581 0.4543 0.3154 -179.8722 179.743 -0.5713 0.0583 179.744 -0.0561 179.8994 -179.2777 0.6777 174.6023 -5.3219 -6.1811 173.8947 -0.103 -179.815 179.0767 -0.6353 0.3221 -179.9917 -179.6329 0.0533 -0.4443 179.7337 179.7416 -0.0804 -0.2914 179.6292 -179.9742 -0.0535 -0.2432 -179.9288 179.4681 -0.2175 -179.7971 0.2091 0.0236 -179.9702 -179.8349 0.1588 0.2452 -179.761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 7875 NPrTT= 40576 LenC2= 7275 LenP2D= 24377. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 6.48D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00832 0.01193 0.01599 0.01683 0.01827 0.01961 0.02016 0.02074 0.02076 0.02083 0.02092 0.02107 0.02108 0.02116 0.02119 0.02123 0.02126 0.02130 0.02145 0.02181 0.03309 0.04042 0.05935 0.15447 0.15684 0.15959 0.15987 0.15999 0.16002 0.16009 0.16028 0.16113 0.17490 0.20834 0.21988 0.22041 0.22563 0.22801 0.23870 0.24375 0.24777 0.24951 0.24999 0.25397 0.25611 0.27330 0.30230 0.32572 0.34118 0.34241 0.34555 0.34626 0.34676 0.34693 0.34759 0.34775 0.34913 0.35747 0.41616 0.41663 0.42141 0.42854 0.44385 0.45426 0.45687 0.45862 0.46069 0.46108 0.46543 0.47093 0.48803 0.49620 0.80656 0.97068 RFO step: Lambda=-1.67476122D-07. 1 2 3 0.00167258 0.00000140 0.00000000 0.00000069 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.70596 2.39312 2.65221 1.87970 2.37075 2.87353 2.69648 2.67592 2.83047 2.68105 2.68313 2.68246 2.81249 2.66870 2.06871 2.66252 2.06583 2.66682 2.06982 2.65954 2.06847 2.67301 2.06983 2.06907 2.66547 2.06649 2.67060 2.06648 1.89685 2.17020 2.03887 2.07397 2.13316 2.06864 2.08088 2.07587 2.11968 2.08274 2.09515 2.08859 2.09724 2.10950 2.07407 2.09961 2.10211 2.07066 2.11030 2.10612 2.09891 2.07807 2.10841 2.06765 2.10711 2.09591 2.08969 2.09758 2.08921 2.09486 2.09898 2.07388 2.10593 2.10337 2.07320 2.10697 2.10301 2.07955 2.07981 2.12383 2.11995 1.96642 2.19669 -0.01284 3.11275 2.06046 -1.18567 -1.06273 1.97433 3.13148 -0.08141 -0.02887 3.04143 -3.12742 0.01494 0.03153 -3.10931 2.85429 -0.18006 -0.25273 2.99611 -3.10910 0.01895 -0.00232 3.12574 3.11705 -0.03026 0.00897 -3.13834 0.00463 3.12976 -3.06531 0.05982 3.01534 -0.14310 -0.19764 2.92711 -0.00977 3.13536 3.13105 -0.00701 0.01750 3.14155 -3.10726 0.01679 -0.00549 3.13449 -3.13371 0.00628 -0.00756 3.13135 3.13988 -0.00440 -0.01503 -3.13905 3.12301 -0.00100 -3.13623 0.00698 0.00697 -3.13301 -3.14048 -0.00051 0.00379 -3.13942 0.00002 -0.00011 0.00000 0.00003 0.00017 -0.00007 0.00003 -0.00007 0.00006 -0.00003 -0.00002 -0.00001 -0.00006 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00004 0.00000 0.00006 -0.00006 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00010 0.00008 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00003 0.00003 0.00006 0.00016 -0.00020 0.00008 -0.00013 0.00018 0.00001 -0.00005 -0.00006 -0.00013 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00009 -0.00002 -0.00001 -0.00010 -0.00004 -0.00004 -0.00003 -0.00020 0.00003 0.00000 -0.00003 0.00024 -0.00023 -0.00001 0.00002 -0.00028 0.00023 -0.00004 0.00017 -0.00018 0.00006 -0.00010 0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00011 -0.00010 0.00005 0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00001 0.00005 -0.00011 0.00013 -0.00002 -0.00003 -0.00010 0.00013 -0.00020 0.00010 0.00010 -0.00032 -0.00034 0.00221 0.00191 0.00188 0.00158 -0.00051 -0.00121 -0.00018 -0.00088 0.00031 0.00054 0.00000 0.00023 -0.00157 -0.00128 -0.00139 -0.00110 0.00024 0.00007 0.00005 -0.00011 -0.00014 -0.00015 0.00003 0.00002 0.00016 0.00014 0.00085 0.00083 -0.00113 -0.00115 -0.00182 -0.00185 0.00019 0.00019 -0.00004 -0.00004 0.00003 0.00011 0.00005 0.00013 -0.00005 -0.00011 0.00011 0.00005 -0.00011 -0.00012 -0.00010 -0.00011 -0.00021 -0.00029 -0.00021 -0.00029 -0.00004 -0.00004 0.00002 0.00002 0.00012 0.00011 0.00013 0.00012 0.00013 -0.00013 0.00001 0.00003 0.00008 -0.00012 0.00007 -0.00007 0.00011 -0.00009 -0.00001 0.00001 -0.00007 0.00005 0.00000 0.00005 -0.00002 0.00006 0.00002 0.00004 -0.00001 -0.00006 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00004 -0.00023 0.00019 0.00004 -0.00002 -0.00004 0.00006 0.00017 0.00006 -0.00022 -0.00007 0.00003 0.00004 0.00000 0.00006 -0.00007 0.00003 0.00003 -0.00006 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00002 -0.00003 -0.00002 0.00005 -0.00004 0.00004 0.00001 -0.00002 -0.00003 0.00006 -0.00022 0.00021 0.00001 0.00022 0.00007 0.00031 0.00041 0.00030 0.00040 -0.00011 -0.00012 -0.00009 -0.00010 0.00019 -0.00007 0.00018 -0.00008 -0.00029 -0.00040 -0.00022 -0.00032 -0.00005 0.00008 -0.00013 0.00000 0.00005 0.00001 0.00012 0.00008 -0.00012 -0.00006 -0.00010 -0.00005 0.00008 -0.00007 0.00006 -0.00009 -0.00006 -0.00007 0.00021 0.00020 0.00024 0.00000 0.00018 -0.00006 0.00003 0.00006 -0.00009 -0.00007 -0.00003 -0.00002 0.00002 0.00002 -0.00015 0.00009 -0.00014 0.00009 -0.00014 0.00007 -0.00016 0.00004 0.00014 -0.00007 0.00013 -0.00007 0.00025 -0.00010 0.00004 0.00008 0.00025 -0.00032 0.00015 -0.00020 0.00029 -0.00009 -0.00006 -0.00004 -0.00021 0.00006 -0.00001 0.00009 -0.00001 0.00009 -0.00003 0.00003 0.00000 -0.00015 -0.00002 -0.00002 -0.00014 -0.00004 -0.00004 -0.00005 -0.00016 -0.00019 0.00019 0.00001 0.00022 -0.00028 0.00005 0.00020 -0.00022 0.00001 -0.00010 0.00020 -0.00013 0.00007 -0.00004 -0.00003 0.00006 0.00001 -0.00007 -0.00003 0.00012 -0.00010 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00009 0.00000 0.00009 -0.00015 0.00016 -0.00001 -0.00005 -0.00013 0.00019 -0.00042 0.00031 0.00011 -0.00010 -0.00027 0.00252 0.00232 0.00218 0.00198 -0.00062 -0.00133 -0.00027 -0.00098 0.00050 0.00047 0.00018 0.00015 -0.00186 -0.00168 -0.00161 -0.00143 0.00019 0.00015 -0.00007 -0.00011 -0.00009 -0.00014 0.00015 0.00010 0.00005 0.00008 0.00075 0.00078 -0.00105 -0.00123 -0.00176 -0.00194 0.00013 0.00013 0.00016 0.00016 0.00026 0.00011 0.00023 0.00007 -0.00002 -0.00005 0.00002 -0.00002 -0.00014 -0.00014 -0.00009 -0.00009 -0.00035 -0.00020 -0.00035 -0.00019 -0.00018 0.00003 -0.00014 0.00007 0.00025 0.00005 0.00026 0.00005 3.70621 2.39302 2.65225 1.87978 2.37100 2.87321 2.69663 2.67572 2.83076 2.68096 2.68307 2.68242 2.81228 2.66876 2.06870 2.66261 2.06582 2.66691 2.06979 2.65957 2.06847 2.67286 2.06981 2.06905 2.66533 2.06645 2.67057 2.06643 1.89669 2.17001 2.03906 2.07398 2.13337 2.06836 2.08093 2.07607 2.11946 2.08275 2.09504 2.08878 2.09711 2.10957 2.07403 2.09959 2.10217 2.07067 2.11023 2.10610 2.09903 2.07798 2.10844 2.06765 2.10708 2.09589 2.08966 2.09763 2.08919 2.09484 2.09901 2.07379 2.10593 2.10347 2.07305 2.10713 2.10300 2.07949 2.07968 2.12401 2.11953 1.96673 2.19680 -0.01294 3.11249 2.06298 -1.18335 -1.06054 1.97631 3.13086 -0.08274 -0.02914 3.04045 -3.12691 0.01541 0.03171 -3.10916 2.85243 -0.18174 -0.25434 2.99468 -3.10892 0.01910 -0.00239 3.12563 3.11696 -0.03040 0.00912 -3.13824 0.00468 3.12985 -3.06457 0.06060 3.01428 -0.14433 -0.19940 2.92517 -0.00964 3.13548 3.13122 -0.00685 0.01776 -3.14153 -3.10703 0.01687 -0.00551 3.13444 -3.13369 0.00626 -0.00769 3.13120 3.13980 -0.00449 -0.01539 -3.13924 3.12266 -0.00120 -3.13641 0.00701 0.00683 -3.13294 -3.14023 -0.00046 0.00405 -3.13937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000028 0.006699 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.892758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 18 27 18 7 8 9 7 11 12 10 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 1.9611 1.2664 1.4035 0.9947 1.2545 1.5206 1.4269 1.416 1.4978 1.4188 1.4199 1.4195 1.4883 1.4122 1.0947 1.4089 1.0932 1.4112 1.0953 1.4074 1.0946 1.4145 1.0953 1.0949 1.4105 1.0935 1.4132 1.0935 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 18 7 7 8 7 7 11 2 2 5 5 5 10 5 5 13 8 8 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 1 1 15 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 8 9 9 11 12 12 5 6 6 10 18 18 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 15 16 16 4 8 8 108.6815 124.3434 116.8188 118.8296 122.2208 118.5243 119.2257 118.9388 121.4486 119.3324 120.043 119.6672 120.163 120.8656 118.8356 120.2988 120.4419 118.64 120.9112 120.672 120.2587 119.0648 120.8031 118.4676 120.7284 120.087 119.7304 120.1823 119.7031 120.0265 120.2627 118.8245 120.661 120.5144 118.7856 120.7203 120.4938 119.1493 119.1644 121.6863 121.4641 112.6674 125.8613 -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 = 0.0|-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 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 27 27 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 7 7 12 12 7 7 11 11 5 5 18 18 5 5 10 10 5 5 19 19 8 8 20 20 6 6 21 21 6 6 22 22 9 9 23 23 11 11 25 25 12 12 26 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 18 18 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 4 8 2 6 2 6 10 18 10 18 13 19 13 19 2 5 2 5 15 21 15 21 16 22 16 22 14 20 14 20 3 4 3 4 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 1 16 1 16 1 15 1 -0.7355 178.3475 118.0555 -67.934 -60.8898 113.1207 179.4205 -4.6643 -1.6539 174.2612 -179.1878 0.8557 1.8063 -178.1502 163.5388 -10.3165 -14.4804 171.6643 -178.1385 1.0858 -0.1327 179.0915 178.5937 -1.7338 0.5139 -179.8137 0.2652 179.3223 -175.6296 3.4275 172.766 -8.1992 -11.3238 167.711 -0.5598 179.6427 179.3961 -0.4014 1.0024 -180.0024 -178.033 0.9621 -0.3148 179.5932 -179.5482 0.3598 -0.433 179.413 179.902 -0.252 -0.8613 -179.854 178.9353 -0.0574 -179.6927 0.4001 0.3992 -179.508 -179.9363 -0.0291 0.2174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.0519999999998 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27BrO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.894862 0.000000 7.803663 5.042166 0.000000 6.502666 3.334343 2.232474 0.000000 7.010935 2.371028 3.670606 2.982511 0.000000 4.690104 2.378116 4.666615 3.024938 2.552080 0.000000 6.182996 1.208551 4.326361 2.798120 1.512823 1.493428 0.000000 7.393205 3.382300 2.361947 2.440508 1.405123 3.320592 2.555800 0.000000 7.758336 3.106766 4.786020 4.375482 1.399216 3.480745 2.495009 2.427050 0.000000 8.435915 4.614021 2.684604 3.651832 2.430160 4.596704 3.835198 1.404539 2.798956 0.000000 4.170755 3.597180 4.912068 3.785720 2.954844 1.402423 2.529222 3.583896 3.599219 4.598759 0.000000 4.171229 2.871530 5.334932 3.349403 3.794410 1.403692 2.486330 4.427441 4.796758 5.780806 2.431644 0.000000 8.752115 4.412826 4.947961 5.144054 2.424259 4.708917 3.791160 2.800468 1.398706 2.420160 4.606490 6.062796 0.000000 9.058897 5.029926 4.080066 4.854731 2.802999 5.165164 4.315005 2.427522 2.424285 1.396569 5.030763 6.477660 1.398300 0.000000 2.864783 4.772972 5.760000 4.646958 4.335170 2.425475 3.805790 4.818083 4.962068 5.781183 1.397034 2.807214 5.897104 6.257912 0.000000 2.865476 4.253705 6.121840 4.294323 4.948711 2.428610 3.779364 5.475766 5.893926 6.761537 2.810115 1.398279 7.098601 7.474776 2.440812 0.000000 1.912967 5.013781 6.295316 4.842711 5.143479 2.777140 4.270078 5.617560 5.939919 6.742208 2.407687 2.405505 7.007633 7.360722 1.397737 1.395662 0.000000 7.048857 3.681418 1.379592 1.209766 2.505485 3.402718 2.962204 1.482029 3.786859 2.498381 3.860577 4.121902 4.282393 3.781700 4.862399 5.070195 5.369466 0.000000 7.770361 3.056826 5.770027 5.067190 2.161728 3.593394 2.679426 3.416596 1.091644 3.890498 3.756220 4.823854 2.161965 3.412836 5.058313 5.901022 5.976445 4.664847 0.000000 8.925734 5.481719 2.300313 3.907010 3.419598 5.373636 4.716930 2.164110 3.893984 1.095057 5.347453 6.456463 3.415822 2.167666 6.411182 7.362565 7.324793 2.700951 4.985507 0.000000 5.019980 3.901725 4.816342 4.122850 2.623724 2.169482 2.758626 3.233181 2.961768 3.983686 1.091414 3.422971 3.763826 4.207943 2.155341 3.901523 3.397293 3.868999 3.216936 4.786014 0.000000 5.034041 2.602787 5.548427 3.373197 4.104167 2.163583 2.672613 4.726972 5.149344 6.126251 3.419756 1.095006 6.452203 6.865975 3.902147 2.168586 3.404331 4.309531 5.148774 6.783803 4.322470 0.000000 9.457091 5.178881 6.008498 6.220232 3.411457 5.546573 4.654183 3.891641 2.159590 3.409292 5.361673 6.905352 1.091188 2.161851 6.599813 7.911729 7.759932 5.373535 2.486444 4.318163 4.458863 7.305766 0.000000 9.955552 6.099030 4.703970 5.789750 3.893259 6.226415 5.405173 3.414982 3.412605 2.158019 6.000241 7.544971 2.161956 1.090260 7.164562 8.504439 8.319343 4.654863 4.313249 2.494686 5.114946 7.948039 2.491705 0.000000 2.977937 5.717988 6.268800 5.468028 4.977909 3.415037 4.688011 5.375997 5.434133 6.141439 2.161494 3.897901 6.188384 6.509271 1.090691 3.428701 2.169797 5.523483 5.546420 6.721256 2.482684 4.992837 6.800504 7.311676 0.000000 2.983876 4.935208 6.846107 4.925695 5.904135 3.417818 4.647817 6.393264 6.888927 7.712855 3.901361 2.162173 8.122316 8.484087 3.430927 1.091256 2.170541 5.841669 6.865650 8.268599 4.992764 2.498742 8.944364 9.521821 4.331923 0.000000 7.824850 5.515401 0.997104 2.342001 4.460940 5.073677 4.877870 3.248997 5.667594 3.680505 5.395210 5.506517 5.919645 5.076434 6.089769 6.184000 6.437393 1.981235 6.605721 3.238890 5.459902 5.644813 6.988349 5.683287 6.633180 6.781590 0.000000 0.6665027 0.1485298 0.1452660 -9.96986 -9.94468 -9.93828 -9.93132 -9.92896 -9.92883 -9.92718 -9.92679 -9.92679 -9.92522 -9.92471 -9.92175 -1.04467 -0.99183 -0.95526 -0.81989 -0.81546 -0.76772 -0.72761 -0.71819 -0.70201 -0.68929 -0.62824 -0.59661 -0.57469 -0.57244 -0.55438 -0.51943 -0.49986 -0.47217 -0.44300 -0.43749 -0.43560 -0.42338 -0.42278 -0.41805 -0.40819 -0.40406 -0.39777 -0.38197 -0.37061 -0.35513 -0.35126 -0.34847 -0.33906 -0.33410 -0.33147 -0.32290 -0.29111 -0.28341 -0.26163 -0.25824 -0.25432 -0.24899 -0.24590 -0.22654 -0.21204 -0.10037 -0.09099 -0.06272 -0.05299 -0.03888 -0.01505 -0.00407 0.03151 0.04060 0.04984 0.05697 0.08710 0.09084 0.09683 0.09862 0.11562 0.12363 0.13527 0.13864 0.14852 0.15881 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81265 -18.77500 -18.76521 -10.04661 -9.99799 -9.96986 -9.94468 -9.93828 -9.93132 -9.92896 -9.92883 -9.92718 -9.92679 -9.92679 -9.92522 -9.92471 -9.92175 -1.04467 -0.99183 -0.95526 -0.81989 -0.81546 -0.76772 -0.72761 -0.71819 -0.70201 -0.68929 -0.62824 -0.59661 -0.57469 -0.57244 -0.55438 -0.51943 -0.49986 -0.47217 -0.44300 -0.43749 -0.43560 -0.42338 -0.42278 -0.41805 -0.40819 -0.40406 -0.39777 -0.38197 -0.37061 -0.35513 -0.35126 -0.34847 -0.33906 -0.33410 -0.33147 -0.32290 -0.29111 -0.28341 -0.26163 -0.25824 -0.25432 -0.24899 -0.24590 -0.22654 -0.21204 -0.10037 -0.09099 -0.06272 -0.05299 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21323 0.78957 1.03505 1.36006 1.27537 0.24551 0.54128 0.45407 0.01214 0.02184 0.02144 1.13247 0.85917 0.97670 0.84946 1.34667 0.95931 1.09288 0.41373 0.33203 0.18181 1.13229 0.85946 0.94739 0.88211 1.23459 1.03149 1.20273 0.46489 0.25752 0.43436 1.13244 0.85919 0.97147 0.84972 1.06301 1.24179 1.10606 0.26298 0.38463 0.33776 1.17433 0.81371 0.75747 0.42363 0.87405 0.92044 0.82202 0.00077 -0.07941 0.03146 1.17433 0.81386 0.75741 0.41583 0.89769 0.83318 0.89354 -0.04792 0.06398 -0.16630 1.17451 0.81364 0.79013 0.37312 0.93704 0.69214 0.88326 0.10475 0.19640 0.07207 1.17428 0.81381 0.75133 0.46504 0.89385 0.88313 0.86031 -0.01507 0.02148 0.08562 1.17435 0.81401 0.75365 0.53434 0.87206 0.92236 0.83763 0.11464 0.12514 0.21867 1.17438 0.81393 0.75510 0.56797 0.86278 0.93917 0.81426 0.12704 0.07538 0.19762 1.17437 0.81394 0.75473 0.55737 0.92307 0.81910 0.88276 0.11819 0.21955 0.09155 1.17439 0.81397 0.75788 0.54736 0.89591 0.80849 0.90937 0.04669 0.18497 0.20368 1.17441 0.81409 0.75878 0.52239 0.86330 0.93646 0.81210 0.07849 0.14361 0.12699 1.17438 0.81411 0.75503 0.53219 0.88585 0.90962 0.82896 0.17477 -0.02026 0.16869 1.17435 0.81404 0.75439 0.50947 0.89619 0.82439 0.91186 -0.05548 0.16632 0.18805 1.17436 0.81404 0.75440 0.52262 0.92923 0.82664 0.87543 0.10620 0.18522 -0.00176 1.17449 0.81396 0.75082 0.66568 0.80453 0.85944 0.88746 -0.00020 0.19876 0.07833 1.17453 0.81371 0.80547 0.21330 0.81082 0.90227 0.77266 0.13579 0.15094 0.12244 0.51545 0.21966 0.50978 0.20374 0.51555 0.22785 0.51014 0.21544 0.51689 0.24044 0.51696 0.24133 0.51383 0.23262 0.51335 0.23066 0.46808 0.14277 -2.4228 -0.9777 -3.0636 4.0263 -107.7890 -99.2703 -118.3001 4.0473 7.7612 -0.3714 0.6641 9.1828 -9.8469 4.0473 7.7612 -0.3714 -207.2378 27.1844 24.3805 -84.4488 0.3362 14.8496 -43.3359 6.6381 5.5217 10.4199 -5699.2480 -913.0033 -1047.4333 20.0274 369.3444 -129.8338 -54.4156 254.1038 45.9117 -1083.5913 -1085.8052 -327.0726 57.0644 101.2334 -40.0972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.0519999999998 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27BrO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.989085 0.000000 7.801615 5.296991 0.000000 6.554043 3.477980 2.319863 0.000000 7.173837 2.404068 3.726003 2.942389 0.000000 4.776159 2.413808 4.667706 2.971913 2.605224 0.000000 6.273035 1.266385 4.407662 2.784602 1.520605 1.497822 0.000000 7.521022 3.532504 2.407242 2.444708 1.426917 3.361083 2.607010 0.000000 8.041474 3.024554 4.853490 4.345423 1.416038 3.601220 2.502070 2.447432 0.000000 8.621169 4.740722 2.754520 3.688019 2.465604 4.668633 3.891566 1.419496 2.820662 0.000000 4.239821 3.686751 4.537561 3.448544 3.010361 1.418751 2.553898 3.447417 3.889849 4.532630 0.000000 4.237966 2.856510 5.653447 3.639131 3.888056 1.419851 2.508101 4.637992 4.848179 6.002778 2.448655 0.000000 9.072376 4.373783 5.031955 5.144255 2.459953 4.840132 3.819734 2.829130 1.412217 2.441508 4.873221 6.161584 0.000000 9.331841 5.084163 4.162916 4.882784 2.847825 5.277346 4.366127 2.454943 2.449077 1.408946 5.141674 6.651925 1.414496 0.000000 2.920648 4.859187 5.424786 4.392075 4.420302 2.459086 3.844605 4.747278 5.259643 5.772662 1.411221 2.832005 6.195651 6.417050 0.000000 2.923068 4.257108 6.387573 4.537709 5.060549 2.458298 3.811758 5.673031 6.006807 6.990478 2.833430 1.407368 7.258164 7.685925 2.465931 0.000000 1.961109 5.065648 6.270398 4.841292 5.253504 2.815053 4.312044 5.697743 6.157291 6.873300 2.429086 2.427622 7.252924 7.565838 1.410506 1.413222 0.000000 7.113705 3.900607 1.403487 1.254549 2.520602 3.410870 3.023437 1.488305 3.808638 2.520529 3.553147 4.423833 4.314797 3.814392 4.629910 5.326205 5.394072 0.000000 8.081859 2.864342 5.832503 5.017129 2.167678 3.720142 2.660076 3.436053 1.094712 3.915270 4.167942 4.787998 2.180060 3.442828 5.462599 5.952514 6.216813 4.682667 0.000000 9.073240 5.634363 2.361367 3.956502 3.446812 5.422744 4.770083 2.167393 3.913479 1.093192 5.187684 6.709531 3.439345 2.182356 6.309247 7.613782 7.422027 2.711935 5.007938 0.000000 5.086818 4.024583 4.145587 3.595517 2.648883 2.186009 2.787921 2.900040 3.371288 3.737879 1.095301 3.445464 4.111020 4.263561 2.166342 3.928669 3.419314 3.306418 3.835075 4.393005 0.000000 5.103217 2.522431 6.088034 3.885616 4.185698 2.166960 2.680524 5.021053 5.095382 6.412187 3.432385 1.094589 6.465867 7.030264 3.926399 2.180160 3.428961 4.794930 4.932476 7.145366 4.340189 0.000000 9.828592 5.092821 6.098953 6.218684 3.447693 5.692174 4.676436 3.924391 2.174451 3.435759 5.714231 6.970987 1.095306 2.181360 6.989140 8.055450 8.044205 5.409585 2.507709 4.349571 4.951090 7.243370 0.000000 10.250497 6.155148 4.792828 5.830724 3.942727 6.345085 5.460780 3.446418 3.442423 2.174359 6.117438 7.730459 2.181888 1.094904 7.334817 8.731919 8.540510 4.692312 4.349836 2.518488 5.174464 8.124465 2.516959 0.000000 3.020951 5.823509 5.733597 5.099601 5.061112 3.452500 4.732779 5.227634 5.799770 6.057891 2.182048 3.925495 6.552968 6.664275 1.093540 3.454434 2.179845 5.153135 6.071014 6.498909 2.501039 5.019912 7.303259 7.479097 0.000000 3.023562 4.923368 7.272262 5.315424 6.028087 3.452046 4.686542 6.658875 6.966332 8.007553 3.926922 2.179195 8.258912 8.718488 3.453874 1.093533 2.182070 6.224869 6.839615 8.617701 5.022148 2.525302 9.039352 9.776133 4.353482 0.000000 7.749859 5.721506 0.994696 2.380393 4.467586 5.008053 4.900894 3.260543 5.694229 3.740539 4.933018 5.795040 5.978237 5.149447 5.654815 6.418819 6.340347 1.963038 6.620401 3.313749 4.715768 6.193409 7.055078 5.775332 5.981802 7.209960 0.000000 0.6710421 0.1437033 0.1383793 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7875 NPrTT= 40576 LenC2= 7251 LenP2D= 24221. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 7.09D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -776.651162036418 -776.599552189173 0.051609847245 -776.849745544762 -0.250193355589 -776.908220233479 -0.058474688717 -776.959108466063 -0.050888232584 -776.962081405329 -0.002972939266 -776.962979174590 -0.000897769261 -776.963047308915 -0.000068134325 -776.963056667158 -0.000009358243 -776.963057696351 -0.000001029192 -776.963057822211 -0.000000125861 -776.963057835017 -0.000000012805 -776.963057836543 -0.000000001526 -776.963057836686 -0.000000000144 -776.963057836703 -0.000000000017 -776.963057836706 -0.000000000003 -776.963057837 16 7.653032546863e+02 -4.185723871054e+03 1.454622572421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154645. IVT= 139795 IEndB= 139795 NGot= 402653184 MDV= 204498440 LenX= 204498440 LenY= 204458398 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.53191951e-01 -3.84651075e-01 -1.20529836e+00 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 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.015911644 0.001337745 -0.008535270 -0.004268844 0.006293859 0.079713501 -0.018156549 0.012627050 -0.021165579 0.054589008 0.014891983 0.044288528 0.007745102 -0.000520308 0.006703631 -0.007001074 0.001002220 0.006360509 0.004861069 -0.004302341 -0.071282791 0.001835265 0.006258768 -0.001977900 0.001107252 -0.006969632 0.005330830 -0.008084720 0.006915403 -0.008301379 -0.006088139 -0.002971392 -0.004423617 0.003563650 0.003881715 0.008487945 -0.003707406 -0.011730187 0.001113033 -0.009012168 -0.000444661 -0.006556060 -0.000074260 -0.005723055 -0.009357690 0.003293489 0.006995933 0.010557827 -0.000033076 -0.001597855 -0.002479480 -0.037608417 -0.013737998 -0.029138066 0.001603966 -0.001108685 0.001469549 0.001420458 -0.000608593 0.001539765 -0.001704414 -0.001250677 -0.001081573 -0.000859215 -0.000473156 -0.000633379 -0.001010462 -0.002769308 0.000014587 -0.002653070 -0.000654384 -0.001682035 0.001357779 -0.000806442 -0.001759610 0.001833613 0.000846531 -0.000359947 0.001139516 -0.005382534 0.003154672 0.079713501 0.016385566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.976759590701 -776.976907800786 -0.000148210086 -776.976907793357 0.000000007429 -776.976908390114 -0.000000596757 -776.976908795022 -0.000000404908 -776.976908856156 -0.000000061133 -776.976908857867 -0.000000001711 -776.976908858043 -0.000000000176 -776.976908858058 -0.000000000015 -776.976908858089 -0.000000000031 -776.976908858 10 7.643851379847e+02 -4.155284936178e+03 1.439959417709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154645. IVT= 139795 IEndB= 139795 NGot= 402653184 MDV= 204498440 LenX= 204498440 LenY= 204458398 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= 19900 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 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 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 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-0.06031 0.15777 -0.28036 0.81057 -0.10623 0.60117 -0.56511 -0.22288 -0.41075 0.13823 0.35749 -0.02310 0.01086 0.17678 -0.00571 0.01744 0.13937 -0.19809 -0.13999 -0.24297 -0.03290 -0.02474 -0.00413 0.06406 0.02765 0.02396 0.00708 0.05715 0.01616 0.01323 0.01887 0.02143 -0.00512 0.01086 0.01620 -0.01249 -0.00088 -0.00339 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21456 0.78477 1.02130 1.35237 1.28489 0.24781 0.54965 0.46624 0.01224 0.02054 0.02334 1.13256 0.85911 0.97835 0.87543 1.34202 0.96097 1.05434 0.43590 0.35244 0.20747 1.13236 0.85938 0.95239 0.89282 1.22910 1.04532 1.17220 0.46851 0.27072 0.41331 1.13255 0.85911 0.97653 0.86906 1.03675 1.23056 1.10238 0.28437 0.39529 0.34516 1.17437 0.81374 0.75486 0.46123 0.87165 0.90033 0.82041 -0.01496 -0.04979 0.01807 1.17437 0.81388 0.75634 0.44012 0.89733 0.79762 0.90874 -0.08274 0.16879 -0.23473 1.17460 0.81365 0.78891 0.41232 0.92345 0.67982 0.86476 0.08302 0.19270 0.06408 1.17432 0.81384 0.75036 0.48173 0.88826 0.87208 0.85505 -0.00499 -0.00370 0.07548 1.17440 0.81400 0.75540 0.55249 0.86510 0.90282 0.84164 0.10842 0.13375 0.21289 1.17440 0.81397 0.75518 0.57109 0.86128 0.91849 0.82448 0.12138 0.09360 0.19812 1.17440 0.81394 0.75481 0.57200 0.92742 0.76871 0.91097 0.12511 0.22555 0.07550 1.17440 0.81399 0.75735 0.55888 0.90091 0.75132 0.95066 0.03509 0.19864 0.20282 1.17444 0.81411 0.75917 0.53219 0.86129 0.91605 0.81806 0.08512 0.14527 0.11701 1.17441 0.81413 0.75558 0.54259 0.88437 0.89040 0.83150 0.17202 0.00727 0.14787 1.17438 0.81407 0.75491 0.52145 0.89375 0.78587 0.93805 -0.07773 0.20524 0.17407 1.17439 0.81406 0.75483 0.53504 0.93880 0.78468 0.89272 0.10455 0.21558 -0.03071 1.17457 0.81397 0.75196 0.67609 0.79129 0.81643 0.90399 0.00736 0.24221 0.04376 1.17462 0.81374 0.80308 0.26722 0.79246 0.88726 0.76420 0.14201 0.15346 0.11221 0.51284 0.22147 0.51081 0.20640 0.51371 0.23283 0.50905 0.21036 0.51441 0.24494 0.51443 0.24562 0.51203 0.23490 0.51180 0.23292 0.47098 0.13882 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O O O C C C C C C C C C C C C C C H H H H H H H H H 0.022276 -0.198586 -0.436110 -0.231764 0.250091 0.360286 0.002682 0.097575 -0.360905 -0.331997 -0.348404 -0.344068 -0.222710 -0.220149 -0.184068 -0.183939 -0.221628 0.089737 0.265692 0.282791 0.253458 0.280589 0.240659 0.239954 0.253066 0.255277 0.390198 0.00000 -1.01618481e+00 -4.33010630e-01 -1.26422972e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5829 -1.1006 -3.2134 4.2671 -106.2299 -102.8066 -116.7898 4.4579 8.4438 -2.5726 2.3789 5.8022 -8.1810 4.4579 8.4438 -2.5726 -218.2942 19.9339 25.4346 -92.1698 -10.3879 22.5258 -39.6067 7.6287 6.9535 9.8640 -5941.5122 -856.5185 -1122.9627 -44.3629 379.2478 -190.8416 -7.4441 241.1928 112.1354 -1129.7457 -1135.4989 -325.4263 65.4894 90.7431 -61.2091 0 -776.9769089 6.827E-9 5.767E-5 1.768626,4.3137667,-6.0823927,3.3143663,6.2777799,-1.9126969 C01 [X(C14H9Br1O3)] -1.0161848 -0.4330106 -1.2642297 @ 0.000024223 -0.000005667 -0.000006899 0.000027911 -0.000009069 -0.000105811 0.000027824 0.000021689 0.000014602 0.000118726 0.000116136 0.000074392 0.000022991 -0.000133524 0.000082556 0.000061515 -0.000009386 -0.000081505 -0.000126196 0.000039185 0.000108112 0.000053920 0.000093287 -0.000020944 0.000041971 0.000084703 -0.000017481 0.000016687 0.000026580 0.000026893 -0.000019877 0.000000639 0.000047781 -0.000038942 -0.000022663 -0.000009153 -0.000047833 0.000026847 -0.000048000 0.000003932 -0.000059593 0.000028168 0.000077161 0.000009321 -0.000025508 0.000052791 0.000015032 0.000011508 -0.000115782 -0.000017072 0.000017496 -0.000199886 -0.000207974 -0.000100165 -0.000009066 -0.000001553 -0.000002098 0.000001387 -0.000005429 0.000000181 0.000019585 0.000000183 -0.000002197 -0.000002706 -0.000003069 0.000001422 -0.000000434 0.000010243 0.000008158 0.000007823 0.000003545 -0.000001091 -0.000006584 0.000003046 0.000012608 -0.000006750 -0.000007708 -0.000017583 0.000015607 0.000032270 0.000004556 296.0519999999998 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27BrO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000256062 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H9BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.0519999999998 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27BrO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22722.inp" -scrdir="/scratch/" chk=000256062-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256062 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 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| 0.000247 0.000066 0.065090 0.021440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.424845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.9634536491 199 463 199 62 62 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.0519999999998 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27BrO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.989085 0.000000 7.801615 5.296992 0.000000 6.554043 3.477981 2.319863 0.000000 7.173837 2.404069 3.726003 2.942390 0.000000 4.776158 2.413809 4.667706 2.971913 2.605224 0.000000 6.273035 1.266385 4.407662 2.784602 1.520606 1.497823 0.000000 7.521022 3.532505 2.407242 2.444708 1.426917 3.361083 2.607010 0.000000 8.041473 3.024554 4.853491 4.345423 1.416038 3.601220 2.502070 2.447432 0.000000 8.621169 4.740723 2.754521 3.688020 2.465603 4.668634 3.891566 1.419496 2.820662 0.000000 4.239820 3.686752 4.537562 3.448544 3.010361 1.418751 2.553899 3.447418 3.889850 4.532631 0.000000 4.237966 2.856510 5.653447 3.639131 3.888056 1.419850 2.508100 4.637992 4.848179 6.002778 2.448655 0.000000 9.072375 4.373783 5.031956 5.144255 2.459952 4.840132 3.819734 2.829130 1.412217 2.441507 4.873221 6.161583 0.000000 9.331840 5.084164 4.162916 4.882784 2.847824 5.277346 4.366127 2.454943 2.449077 1.408945 5.141675 6.651925 1.414496 0.000000 2.920648 4.859186 5.424786 4.392075 4.420302 2.459086 3.844606 4.747278 5.259642 5.772662 1.411220 2.832005 6.195651 6.417049 0.000000 2.923068 4.257107 6.387573 4.537708 5.060549 2.458297 3.811758 5.673031 6.006807 6.990477 2.833429 1.407367 7.258164 7.685924 2.465931 0.000000 1.961108 5.065649 6.270398 4.841292 5.253505 2.815053 4.312044 5.697743 6.157291 6.873300 2.429086 2.427622 7.252924 7.565838 1.410506 1.413222 0.000000 7.113705 3.900608 1.403488 1.254550 2.520601 3.410870 3.023437 1.488305 3.808638 2.520529 3.553147 4.423833 4.314797 3.814391 4.629909 5.326205 5.394072 0.000000 8.081860 2.864342 5.832503 5.017129 2.167678 3.720142 2.660075 3.436053 1.094711 3.915269 4.167943 4.787998 2.180060 3.442828 5.462599 5.952514 6.216814 4.682667 0.000000 9.073239 5.634363 2.361367 3.956502 3.446811 5.422744 4.770083 2.167392 3.913479 1.093192 5.187684 6.709530 3.439345 2.182355 6.309247 7.613781 7.422027 2.711934 5.007938 0.000000 5.086818 4.024583 4.145587 3.595517 2.648882 2.186009 2.787921 2.900040 3.371287 3.737879 1.095301 3.445463 4.111020 4.263561 2.166342 3.928668 3.419314 3.306418 3.835075 4.393005 0.000000 5.103217 2.522431 6.088033 3.885616 4.185698 2.166959 2.680523 5.021053 5.095382 6.412186 3.432384 1.094589 6.465867 7.030263 3.926399 2.180159 3.428961 4.794930 4.932476 7.145366 4.340189 0.000000 9.828592 5.092821 6.098954 6.218685 3.447693 5.692175 4.676436 3.924391 2.174451 3.435759 5.714232 6.970987 1.095307 2.181360 6.989140 8.055449 8.044206 5.409585 2.507709 4.349572 4.951090 7.243369 0.000000 10.250496 6.155148 4.792829 5.830724 3.942727 6.345085 5.460780 3.446418 3.442423 2.174359 6.117438 7.730459 2.181887 1.094904 7.334817 8.731919 8.540511 4.692311 4.349836 2.518489 5.174464 8.124465 2.516959 0.000000 3.020951 5.823509 5.733598 5.099602 5.061113 3.452500 4.732779 5.227634 5.799770 6.057892 2.182048 3.925495 6.552968 6.664275 1.093540 3.454434 2.179846 5.153135 6.071014 6.498909 2.501039 5.019912 7.303260 7.479098 0.000000 3.023562 4.923368 7.272262 5.315424 6.028088 3.452046 4.686543 6.658875 6.966332 8.007553 3.926922 2.179196 8.258911 8.718488 3.453874 1.093533 2.182069 6.224869 6.839616 8.617700 5.022148 2.525302 9.039352 9.776133 4.353482 0.000000 7.749858 5.721507 0.994696 2.380394 4.467586 5.008053 4.900894 3.260543 5.694229 3.740540 4.933018 5.795040 5.978237 5.149448 5.654815 6.418819 6.340347 1.963039 6.620401 3.313749 4.715768 6.193409 7.055079 5.775333 5.981803 7.209960 0.000000 C14H9BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.0519999999998 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27BrO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6710420 0.1437033 0.1383793 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= 7875 NPrTT= 40576 LenC2= 7251 LenP2D= 24221. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 7.09D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -776.668769509857 -776.492326148635 0.176443361221 -776.800492129378 -0.308165980743 -776.937949849196 -0.137457719818 -776.971154908963 -0.033205059767 -776.975677539620 -0.004522630657 -776.976685457163 -0.001007917542 -776.976838671701 -0.000153214539 -776.976859201182 -0.000020529480 -776.976863342077 -0.000004140895 -776.976863521489 -0.000000179413 -776.976863574801 -0.000000053312 -776.976863580655 -0.000000005854 -776.976863581520 -0.000000000865 -776.976863581616 -0.000000000096 -776.976863581638 -0.000000000022 -776.976863582 16 7.643851497744e+02 -4.155284907126e+03 1.439959440121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=202154969. IVT= 140119 IEndB= 140119 NGot= 402653184 MDV= 204498116 LenX= 204498116 LenY= 204458074 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652711 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202023172. 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 1.01D-14 1.19D-09 XBig12= 5.43D+02 1.09D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 1.40D+02 2.14D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 9.44D-01 2.04D-01. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 9.84D-04 4.69D-03. 73 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 1.86D-07 7.82D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 2.28D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 3.98D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.820 13.033 148.056 25.552 -10.479 136.784 437.184 33.659 311.888 60.418 -54.945 297.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1765.700S 2018-02-12T17:54:44.000+01:00 -18.82323 -18.77947 -18.76285 -10.05194 -10.00233 -9.97704 -9.95179 -9.94683 -9.93674 -9.93523 -9.93363 -9.93361 -9.93307 -9.93268 -9.93228 -9.93092 -9.92598 -1.02944 -0.95832 -0.94849 -0.81287 -0.80948 -0.76112 -0.72479 -0.71576 -0.70037 -0.68948 -0.62755 -0.59657 -0.57348 -0.57010 -0.55462 -0.51882 -0.49689 -0.47224 -0.44192 -0.43695 -0.43230 -0.42377 -0.42149 -0.41468 -0.40634 -0.40178 -0.39773 -0.37629 -0.36793 -0.35712 -0.34810 -0.34336 -0.33762 -0.33367 -0.32992 -0.32226 -0.29107 -0.28069 -0.26230 -0.25739 -0.25572 -0.24951 -0.24728 -0.22810 -0.21161 -0.11234 -0.09917 -0.06601 -0.05846 -0.05325 -0.01805 -0.01517 0.02791 0.04058 0.04998 0.05499 0.08022 0.08608 0.09111 0.09505 0.11480 0.11752 0.13130 0.13539 0.14274 0.14902 0.15818 0.16336 0.17029 0.18199 0.19338 0.19426 0.20960 0.22167 0.23202 0.24393 0.24873 0.25815 0.27053 0.27249 0.27801 0.28672 0.29376 0.30260 0.31618 0.32126 0.33323 0.33408 0.33835 0.34140 0.34381 0.35340 0.35527 0.35982 0.36878 0.37628 0.38427 0.38747 0.39169 0.39784 0.40727 0.40900 0.41657 0.42360 0.42913 0.44123 0.45186 0.45530 0.45909 0.47545 0.47770 0.48448 0.49654 0.50045 0.52629 0.53670 0.55162 0.56897 0.58864 0.59523 0.60346 0.60992 0.61784 0.62882 0.65537 0.65835 0.67719 0.69685 0.72153 0.72902 0.74436 0.74617 0.79407 0.80460 0.81529 0.82364 0.85099 0.88449 0.88610 0.90081 0.91970 0.92604 0.93988 0.97360 0.98091 0.99630 1.01420 1.02471 1.04290 1.05277 1.09074 1.12295 1.14602 1.18653 1.18921 1.22395 1.23183 1.30230 1.35876 1.44788 1.46085 1.62465 1.68027 1.74677 7.49411 22.23788 22.38043 22.47266 22.50736 22.54752 22.55428 22.55488 22.59052 22.64311 22.66485 22.67624 22.68589 22.75728 22.76145 41.45456 41.52801 41.56121 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O O O C C C C C C C C C C C C C C H H H H H H H H H 0.022254 -0.198543 -0.436139 -0.231780 0.250178 0.360327 0.002475 0.097663 -0.360847 -0.332072 -0.348501 -0.343910 -0.222701 -0.220225 -0.184086 -0.183870 -0.221608 0.089726 0.265685 0.282798 0.253499 0.280542 0.240655 0.239988 0.253054 0.255250 0.390185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O C C C C C C C C C C C C C C 0.022254 -0.198543 -0.045953 -0.231780 0.250178 0.360327 0.002475 0.097663 -0.095161 -0.049273 -0.095001 -0.063368 0.017954 0.019763 0.068968 0.071380 -0.221608 0.089726 0.00000 -8.62010310e-01 7.39295674e-01 -1.23665857e+00 2.56819616e+02 1.30332990e+01 1.48056362e+02 2.55520446e+01 -1.04787514e+01 1.36783587e+02 -3.1810 -1.4118 -0.0007 -0.0006 0.0006 8.5126 16.1105 41.4551 49.8252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0636 41.4443 49.8162 62.7272 95.3119 116.3112 127.6070 165.7375 212.7572 216.7962 262.4773 272.8312 310.2722 356.8813 385.2093 405.3461 412.9611 463.9266 480.0168 506.9236 573.8768 591.4836 597.6852 620.7203 644.2653 672.2017 691.0278 711.1096 734.8717 765.5083 782.5226 792.0551 835.1848 853.9516 894.3247 917.5950 967.5852 976.4729 990.2305 996.8176 1004.1766 1006.4790 1041.4312 1057.4453 1100.5705 1110.6596 1152.5076 1163.4055 1179.3821 1185.2972 1259.1461 1286.0684 1292.8103 1321.9932 1368.5933 1379.0993 1392.6221 1427.4602 1466.6797 1475.4383 1547.1676 1573.9952 1580.5371 1593.0864 1601.6725 1635.6259 3138.1394 3142.3735 3152.9731 3155.9453 3166.1166 3171.1827 3176.0113 3181.6003 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