Gaussian 09 GINC-KIMIK2119 CBGUSER 000004477 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 319.0560999999998 0 1 AuxInfo=1/0/N:21,18,13,19,16,17,20,15,10,12,9,14,11,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;;s4s7s10;s1s9;s9;s3s10;s8;s10;s12s15;s13s15;s14;s2s16;s19s20;s7;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23192.inp" -scrdir="/scratch/" chk=000004477.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000004477 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 10 12 13 13 14 15 15 16 16 17 18 19 19 20 21 12 20 14 29 11 8 8 9 11 22 15 12 13 11 14 16 17 18 23 19 17 18 20 24 25 26 21 27 21 28 1.728 1.7209 1.363 0.9702 1.2358 1.2542 1.2545 1.4175 1.3997 1.0165 1.4197 1.3848 1.3857 1.4565 1.3948 1.3948 1.3948 1.3948 1.0781 1.3949 1.395 1.3949 1.3949 1.087 1.088 1.0873 1.3949 1.0866 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 14 9 9 11 5 5 6 7 7 12 11 11 14 4 4 7 1 1 9 9 9 18 3 3 10 8 8 17 10 10 20 12 12 15 13 13 15 14 14 21 2 2 16 19 19 20 3 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 19 19 19 20 20 20 21 21 21 29 11 22 22 6 15 15 12 13 13 14 16 16 7 10 10 9 17 17 18 23 23 10 19 19 17 18 18 20 24 24 15 25 25 15 26 26 21 27 27 16 21 21 20 28 28 110.714 128.1466 113.1125 118.7128 122.5151 118.7535 118.7314 120.7773 117.8417 121.381 120.8362 119.1572 120.0066 124.4371 120.7226 114.8143 122.1824 118.4902 119.3275 119.2986 126.1634 114.5349 120.8867 119.1167 119.9966 120.035 119.9716 119.9934 119.9968 121.9087 118.0429 119.9951 118.8822 121.1227 120.0044 118.0476 121.9478 120.0008 120.3691 119.6301 120.0414 119.9591 119.9995 119.9998 119.1941 120.8061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 29 29 11 11 22 22 9 9 22 22 5 5 6 6 7 7 13 13 7 7 12 12 14 14 16 16 11 11 16 16 11 11 14 14 1 1 9 9 9 9 23 23 3 3 10 10 8 8 18 18 8 8 17 17 10 10 24 24 14 14 27 27 2 2 16 16 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 14 14 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 10 19 12 13 12 13 4 10 4 10 17 18 17 18 1 17 1 17 18 23 18 23 4 7 4 7 3 19 3 19 20 24 20 24 15 25 15 25 15 26 15 26 21 27 21 27 12 25 12 25 13 26 13 26 2 21 2 21 20 28 20 28 19 28 19 28 -5.0777 174.8626 -178.1109 1.9538 3.8646 -176.0706 0.0001 178.1504 177.9283 -3.9213 -179.9417 -0.0051 0.0263 179.9628 0.0471 -179.9345 179.9801 -0.0015 179.9297 0.6005 -0.0052 -179.3343 -31.7737 150.0008 148.2292 -29.9962 -0.063 179.9972 179.934 -0.0058 -179.9971 -2.6611 0.0058 177.3418 -179.9764 0.0046 0.0059 179.9869 0.0076 -179.8561 179.4122 -0.4515 -179.9357 0.0417 0.0052 179.9825 179.933 -0.0476 -0.0036 -179.9841 -179.9398 -0.0816 -0.0032 179.855 -179.9394 -0.0052 2.6227 -177.443 -0.0045 179.9825 -179.9821 0.005 179.9389 -0.048 0.0045 -179.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 11325 NPrTT= 57754 LenC2= 9127 LenP2D= 28989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.48D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.01387 0.01430 0.01451 0.01593 0.01884 0.01938 0.01988 0.02008 0.02106 0.02154 0.02155 0.02157 0.02157 0.02157 0.02157 0.02159 0.02168 0.02178 0.02186 0.02212 0.02229 0.02267 0.04277 0.07252 0.09629 0.13318 0.15419 0.15749 0.16001 0.16010 0.16029 0.16160 0.18881 0.20193 0.22147 0.22471 0.22698 0.23278 0.23555 0.24417 0.24784 0.24988 0.24999 0.25001 0.25018 0.25362 0.26169 0.28890 0.29722 0.33009 0.34519 0.35066 0.35136 0.35169 0.35177 0.35473 0.36013 0.38559 0.39907 0.41549 0.41686 0.42651 0.42916 0.44082 0.45098 0.45140 0.46066 0.46280 0.46376 0.46633 0.46905 0.47193 0.47330 0.52238 0.59351 0.64097 0.76628 0.80908 0.81676 0.96821 RFO step: Lambda=-8.88015943D-07. 1 2 3 0.00177050 0.00000131 0.00000000 0.00000079 0.00000006 0.00000006 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 R29 R30 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 A44 A45 A46 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 D63 D64 D65 D66 3.46029 3.44102 2.59418 1.94666 2.44108 2.44023 2.44223 2.65992 2.62861 1.93622 2.79492 2.70007 2.69341 2.79992 2.72571 2.69688 2.63709 2.65350 2.06035 2.68522 2.66952 2.66600 2.63944 2.06952 2.06429 2.06490 2.64797 2.06547 2.67795 2.06666 1.87460 2.24593 1.99136 2.04590 2.16899 2.05633 2.05787 2.06356 2.16583 2.05380 2.05336 2.15916 2.07066 2.11567 2.10691 2.06060 2.07452 2.06648 2.14219 2.10413 2.06300 2.11606 2.14079 2.05048 2.09191 2.06922 2.08995 2.12401 2.09441 2.13123 2.05755 2.05469 2.13329 2.09520 2.08756 2.11256 2.08307 2.10570 2.06037 2.11711 2.08282 2.07747 2.12290 2.08079 2.10483 2.09757 0.00244 -3.13933 -3.14129 -0.00014 -0.00048 3.14067 -0.00254 3.13941 3.13985 -0.00138 3.14144 -0.00001 0.00041 -3.14105 -0.00005 3.14131 -3.14123 0.00014 -3.14113 0.00050 0.00002 -3.14154 0.00078 -3.14117 3.14129 -0.00066 -0.00014 -3.14155 -3.14071 0.00106 -3.14127 -0.00004 -0.00077 3.14047 3.14126 -0.00013 -0.00011 -3.14150 -0.00020 3.14142 3.14136 -0.00021 3.14110 -0.00049 -0.00067 3.14093 -3.14154 -0.00014 -0.00009 3.14131 -3.14150 0.00007 0.00024 -3.14138 3.14094 0.00007 -0.00032 -3.14118 -0.00004 3.14150 3.14155 -0.00010 -3.14052 0.00113 0.00034 -3.14119 0.00008 0.00007 -0.00010 -0.00006 0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00003 0.00001 0.00020 -0.00005 0.00015 0.00007 0.00007 0.00005 0.00000 0.00007 0.00011 0.00010 0.00002 0.00003 0.00003 0.00004 0.00003 0.00008 0.00002 -0.00010 -0.00023 0.00010 0.00013 0.00005 -0.00003 -0.00001 0.00014 -0.00016 0.00003 -0.00011 0.00018 -0.00007 -0.00024 0.00012 0.00012 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00008 -0.00002 0.00010 0.00001 0.00003 -0.00005 0.00002 0.00004 -0.00006 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00012 -0.00014 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00002 -0.00008 -0.00003 -0.00006 -0.00004 -0.00005 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00013 -0.00012 0.00037 0.00031 0.00011 0.00012 0.00009 -0.00008 0.00005 0.00010 0.00015 0.00001 0.00020 0.00006 0.00006 0.00011 0.00008 0.00005 0.00009 0.00002 0.00010 0.00011 0.00008 0.00004 0.00002 0.00001 0.00003 0.00018 0.00005 -0.00045 -0.00029 0.00024 0.00005 0.00009 -0.00006 -0.00004 0.00007 -0.00010 0.00003 -0.00019 0.00019 0.00000 -0.00024 0.00015 0.00009 0.00019 -0.00005 -0.00014 0.00003 -0.00002 -0.00002 -0.00007 0.00008 -0.00001 0.00004 0.00005 -0.00009 0.00010 -0.00005 -0.00005 0.00015 -0.00021 0.00006 0.00002 -0.00010 0.00009 -0.00003 0.00001 0.00001 0.00010 0.00009 -0.00018 0.00012 -0.00010 -0.00002 -0.00056 -0.00081 0.00016 0.00034 0.00023 0.00040 0.00026 0.00029 0.00019 0.00022 -0.00005 -0.00005 -0.00004 -0.00003 0.00018 0.00016 0.00001 0.00000 -0.00023 -0.00035 -0.00005 -0.00018 -0.00199 -0.00203 -0.00238 -0.00242 -0.00045 -0.00019 -0.00008 0.00017 0.00036 0.00013 -0.00003 -0.00026 0.00003 0.00001 0.00005 0.00002 0.00006 0.00010 0.00019 0.00023 0.00002 0.00009 -0.00022 -0.00015 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00006 -0.00002 -0.00006 -0.00013 -0.00007 0.00009 0.00015 0.00013 0.00021 0.00006 0.00014 0.00008 0.00000 0.00002 -0.00007 0.00025 0.00030 0.00001 -0.00033 -0.00020 -0.00009 -0.00009 -0.00010 0.00007 -0.00003 -0.00003 -0.00013 0.00003 0.00014 -0.00006 0.00016 -0.00004 0.00003 0.00003 -0.00007 0.00009 0.00007 0.00001 -0.00005 0.00002 0.00003 0.00001 0.00003 -0.00006 0.00000 0.00025 -0.00016 -0.00015 0.00031 0.00003 -0.00003 0.00000 0.00010 -0.00010 -0.00001 -0.00004 0.00028 -0.00023 -0.00034 0.00007 0.00028 -0.00013 -0.00002 0.00014 -0.00005 0.00004 0.00001 -0.00001 -0.00020 0.00021 -0.00003 0.00003 -0.00001 0.00001 0.00029 -0.00030 -0.00011 0.00016 -0.00006 0.00003 0.00004 -0.00007 0.00002 -0.00003 0.00001 -0.00008 -0.00008 0.00016 -0.00017 0.00007 0.00009 -0.00156 -0.00125 -0.00020 -0.00026 -0.00036 -0.00042 0.00127 0.00043 0.00143 0.00059 0.00034 0.00029 -0.00022 -0.00027 -0.00025 -0.00023 -0.00020 -0.00017 0.00020 0.00031 0.00014 0.00025 0.00197 0.00280 0.00261 0.00344 -0.00021 -0.00053 -0.00082 -0.00113 0.00010 0.00065 0.00074 0.00129 0.00009 0.00002 0.00007 0.00000 -0.00001 -0.00008 -0.00012 -0.00020 0.00052 0.00037 0.00081 0.00067 0.00003 0.00010 0.00008 0.00015 -0.00006 0.00002 -0.00011 -0.00003 0.00029 -0.00003 -0.00023 -0.00055 -0.00009 -0.00022 0.00006 -0.00007 -0.00063 -0.00050 -0.00031 -0.00018 0.00018 0.00017 -0.00011 0.00004 0.00011 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00008 0.00002 0.00004 0.00033 0.00000 0.00022 0.00007 0.00011 0.00008 0.00002 0.00011 0.00016 0.00012 0.00003 0.00006 0.00005 0.00002 0.00006 0.00013 0.00005 -0.00020 -0.00045 0.00009 0.00036 0.00012 -0.00009 -0.00003 0.00017 -0.00020 0.00002 -0.00023 0.00047 -0.00024 -0.00058 0.00022 0.00037 0.00006 -0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00009 -0.00012 0.00020 0.00001 0.00008 -0.00010 0.00011 0.00024 -0.00035 0.00005 -0.00005 0.00000 0.00004 -0.00007 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00005 -0.00002 0.00007 -0.00212 -0.00206 -0.00004 0.00008 -0.00013 -0.00001 0.00152 0.00072 0.00161 0.00082 0.00028 0.00024 -0.00026 -0.00031 -0.00007 -0.00007 -0.00019 -0.00018 -0.00003 -0.00004 0.00009 0.00008 -0.00002 0.00078 0.00023 0.00103 -0.00066 -0.00072 -0.00090 -0.00096 0.00046 0.00078 0.00071 0.00103 0.00012 0.00003 0.00011 0.00002 0.00006 0.00002 0.00007 0.00003 0.00053 0.00046 0.00059 0.00051 0.00000 0.00009 0.00004 0.00013 -0.00008 -0.00004 -0.00013 -0.00009 0.00016 -0.00009 -0.00014 -0.00040 0.00004 0.00000 0.00012 0.00008 -0.00055 -0.00051 -0.00029 -0.00025 3.46047 3.44119 2.59406 1.94671 2.44119 2.44024 2.44226 2.65991 2.62861 1.93624 2.79500 2.70010 2.69345 2.80025 2.72572 2.69710 2.63717 2.65361 2.06043 2.68524 2.66963 2.66616 2.63956 2.06955 2.06435 2.06495 2.64799 2.06553 2.67808 2.06671 1.87440 2.24548 1.99145 2.04626 2.16911 2.05625 2.05783 2.06373 2.16563 2.05382 2.05313 2.15963 2.07042 2.11509 2.10713 2.06096 2.07458 2.06641 2.14219 2.10411 2.06302 2.11606 2.14071 2.05036 2.09212 2.06924 2.09004 2.12391 2.09452 2.13147 2.05720 2.05473 2.13325 2.09521 2.08760 2.11249 2.08309 2.10570 2.06036 2.11713 2.08284 2.07747 2.12287 2.08074 2.10481 2.09764 0.00032 -3.14139 -3.14133 -0.00007 -0.00061 3.14066 -0.00102 3.14014 3.14146 -0.00057 -3.14146 0.00022 0.00014 -3.14136 -0.00013 3.14125 -3.14142 -0.00004 -3.14116 0.00045 0.00011 -3.14146 0.00076 -3.14039 3.14153 0.00037 -0.00080 3.14091 3.14158 0.00010 -3.14081 0.00074 -0.00006 3.14150 3.14138 -0.00010 0.00001 -3.14148 -0.00014 3.14144 3.14143 -0.00017 -3.14155 -0.00003 -0.00008 3.14145 -3.14154 -0.00005 -0.00004 3.14144 -3.14158 0.00003 0.00011 -3.14147 3.14110 -0.00002 -0.00046 -3.14158 0.00000 3.14150 -3.14152 -0.00003 -3.14107 0.00062 0.00005 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000061 0.005641 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.135667e-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 R29 R30 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 10 12 13 13 14 15 15 16 16 17 18 19 19 20 21 12 20 14 29 11 8 8 9 11 22 15 12 13 11 14 16 17 18 23 19 17 18 20 24 25 26 21 27 21 28 1.8311 1.8209 1.3728 1.0301 1.2918 1.2913 1.2924 1.4076 1.391 1.0246 1.479 1.4288 1.4253 1.4817 1.4424 1.4271 1.3955 1.4042 1.0903 1.421 1.4127 1.4108 1.3967 1.0951 1.0924 1.0927 1.4012 1.093 1.4171 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 A44 A45 A46 14 9 9 11 5 5 6 7 7 12 11 11 14 4 4 7 1 1 9 9 9 18 3 3 10 8 8 17 10 10 20 12 12 15 13 13 15 14 14 21 2 2 16 19 19 20 3 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 19 19 19 20 20 20 21 21 21 29 11 22 22 6 15 15 12 13 13 14 16 16 7 10 10 9 17 17 18 23 23 10 19 19 17 18 18 20 24 24 15 25 25 15 26 26 21 27 27 16 21 21 20 28 28 107.4067 128.6822 114.0964 117.2214 124.2737 117.8193 117.907 118.2331 124.0928 117.6741 117.6489 123.711 118.64 121.2192 120.7172 118.0636 118.8612 118.4003 122.7384 120.5576 118.201 121.2414 122.6584 117.4837 119.8579 118.5578 119.7455 121.6966 120.0009 122.1102 117.8889 117.7249 122.2287 120.0464 119.6083 121.0405 119.3511 120.6478 118.0505 121.3016 119.3367 119.0303 121.633 119.2203 120.598 120.1818 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-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 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 D63 D64 D65 29 29 11 11 22 22 9 9 22 22 5 5 6 6 7 7 13 13 7 7 12 12 14 14 16 16 11 11 16 16 11 11 14 14 1 1 9 9 9 9 23 23 3 3 10 10 8 8 18 18 8 8 17 17 10 10 24 24 14 14 27 27 2 2 16 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 14 14 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 10 19 12 13 12 13 4 10 4 10 17 18 17 18 1 17 1 17 18 23 18 23 4 7 4 7 3 19 3 19 20 24 20 24 15 25 15 25 15 26 15 26 21 27 21 27 12 25 12 25 13 26 13 26 2 21 2 21 20 28 20 28 19 28 19 0.1399 -179.8702 -179.9827 -0.0082 -0.0274 179.9471 -0.1457 179.875 179.9002 -0.0791 -180.0087 -0.0008 0.0232 -179.9689 -0.0031 179.9841 -179.9793 0.0079 -179.9735 0.0284 0.0011 -179.997 0.0447 -179.9758 179.9829 -0.0377 -0.008 180.0023 180.0506 0.0609 -179.9816 -0.0021 -0.0441 179.9355 179.9812 -0.0072 -0.0061 -179.9945 -0.0115 179.9901 179.9865 -0.0119 -180.0285 -0.028 -0.0382 179.9622 -179.9969 -0.0082 -0.0049 179.9838 -179.9944 0.004 0.0137 -179.9879 179.9624 0.0042 -0.0181 -179.9762 -0.0022 179.9946 -180.0026 -0.0058 -179.9387 0.0645 0.0197 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 319.0560999999998 AuxInfo=1/0/N:21,18,13,19,16,17,20,15,10,12,9,14,11,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;;s4s7s10;s1s9;s9;s3s10;s8;s10;s12s15;s13s15;s14;s2s16;s19s20;s7;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.070608 0.000000 7.014398 5.873572 0.000000 5.333750 6.213749 2.683640 0.000000 6.248351 11.353269 9.236294 6.758882 0.000000 5.201290 10.942169 9.901556 7.478241 2.199563 0.000000 3.040319 5.260472 4.135828 2.332995 6.300474 6.313522 0.000000 5.122752 10.508882 8.943152 6.476066 1.254176 1.254478 5.607213 0.000000 2.729924 6.521661 5.216986 2.975632 4.917659 4.917991 1.417462 4.190103 0.000000 5.031705 4.000332 2.398989 2.342601 8.474727 8.694977 2.406579 7.914966 3.777298 0.000000 4.418698 5.158692 2.842217 1.235839 7.046459 7.399568 1.399699 6.546518 2.533637 1.456479 0.000000 1.727953 6.896213 6.466528 4.347905 4.718044 4.117079 2.436338 3.714151 1.384807 4.821239 3.766834 0.000000 4.019899 7.592226 5.277181 2.768664 4.116068 4.718060 2.400849 3.713662 1.385712 4.370891 2.932106 2.415859 0.000000 6.325921 4.510688 1.363014 2.873215 9.432707 9.829167 3.646249 8.978391 4.946169 1.394804 2.479808 6.067418 5.333153 0.000000 3.992627 9.137406 7.627193 5.176697 2.302486 2.302478 4.187584 1.419673 2.770430 6.505585 5.155480 2.415931 2.415982 7.593230 0.000000 4.683586 2.703850 3.667223 3.531487 9.041983 8.963471 2.799040 8.334386 4.177427 1.394834 2.458956 4.915526 5.072387 2.415977 6.921363 0.000000 2.688948 8.255326 7.574769 5.283303 3.567656 2.723063 3.704856 2.438025 2.398985 6.110844 4.930786 1.394763 2.789734 7.314307 1.394983 6.282318 0.000000 4.517159 8.845076 6.588485 4.083302 2.722013 3.567167 3.681560 2.437175 2.399419 5.762128 4.326672 2.789573 1.394772 6.717661 1.394901 6.405794 2.416031 0.000000 7.164918 3.999638 2.377748 4.243482 10.773611 11.061966 4.779390 10.266196 6.151878 2.415884 3.755424 7.162589 6.663816 1.394866 8.864359 2.789721 8.472501 8.055191 0.000000 5.766698 1.720948 4.152645 4.714153 10.433228 10.300409 4.169187 9.708003 5.552655 2.415912 3.741695 6.217039 6.457019 2.789741 8.296085 1.394866 7.599458 7.797011 2.415977 0.000000 6.924939 2.702753 3.653352 4.999115 11.225368 11.274309 4.988594 10.593003 6.405413 2.789642 4.246018 7.226457 7.143653 2.415983 9.173921 2.415979 8.597070 8.527565 1.394860 1.394874 0.000000 2.501179 4.593172 4.572896 3.215886 6.923982 6.636995 1.016494 6.094949 2.042947 2.537188 2.087938 2.538910 3.275770 3.834094 4.694932 2.452167 3.926148 4.438371 4.747619 3.721933 4.702778 0.000000 4.929608 7.701372 4.617167 2.090308 4.690301 5.624255 2.711110 4.523931 2.201298 4.129972 2.689769 3.425982 1.078127 4.882104 3.352927 5.061841 3.864295 2.087246 6.259409 6.400589 6.909889 3.707578 0.000000 3.873256 2.818352 4.567938 3.838379 8.557543 8.295085 2.536695 7.762996 3.747229 2.174858 2.702130 4.262030 4.799476 3.413163 6.377090 1.087018 5.616208 6.034251 3.875686 2.133760 3.387132 1.999624 4.989767 0.000000 2.802281 8.726385 8.541920 6.321159 3.931041 2.438813 4.576728 2.684475 3.379050 6.964460 5.877877 2.143594 3.877570 8.203862 2.167633 6.988101 1.087987 3.409478 9.297071 8.244136 9.314866 4.617541 4.952258 6.235309 0.000000 5.604197 9.695867 6.911725 4.441281 2.452819 3.943606 4.533717 2.697020 3.373159 6.398368 4.941988 3.876411 2.133953 7.220030 2.175553 7.175187 3.414122 1.087293 8.594481 8.556847 9.187523 5.376025 2.353821 6.889780 4.328372 0.000000 8.186656 4.853325 2.619732 4.942103 11.565250 11.959718 5.738777 11.121773 7.074540 3.403099 4.635508 8.132027 7.480565 2.158476 9.737143 3.876340 9.414922 8.858243 1.086635 3.398209 2.150612 5.762816 6.981600 4.962165 10.263964 9.321412 0.000000 7.816735 2.865696 4.521611 6.064404 12.303661 12.308277 6.047586 11.653602 7.464143 3.876549 5.332967 8.234353 8.228095 3.395542 10.234075 3.406404 9.615523 9.610152 2.146223 2.163380 1.086985 5.700244 7.994125 4.287137 10.295823 10.274493 2.462293 0.000000 6.552097 6.292707 0.970220 1.929236 8.311302 9.057244 3.606987 8.064055 4.514595 2.441180 2.343105 5.813031 4.424439 1.932517 6.780330 3.827330 6.830162 5.695064 3.193621 4.594900 4.346082 4.210229 3.716304 4.563623 7.830629 5.975665 3.566823 5.298123 0.000000 0.5283586 0.1143426 0.0959641 -18.78763 -14.22255 -14.08315 -10.05262 -10.00629 -10.00436 -10.00003 -9.98544 -9.98016 -9.95921 -9.94971 -9.94787 -9.94786 -9.94304 -9.93950 -9.93393 -9.23728 -9.20687 -7.06267 -7.04895 -7.04876 -7.03228 -7.01862 -7.01819 -1.15214 -1.02818 -1.00319 -0.98223 -0.92340 -0.86935 -0.85439 -0.83231 -0.80411 -0.77215 -0.73867 -0.71970 -0.69545 -0.68330 -0.63112 -0.61967 -0.59370 -0.57522 -0.56030 -0.54639 -0.52395 -0.50169 -0.49871 -0.49767 -0.48051 -0.46995 -0.45170 -0.44740 -0.44227 -0.44031 -0.43021 -0.42268 -0.41568 -0.40908 -0.39338 -0.39001 -0.37917 -0.37044 -0.36599 -0.35858 -0.34153 -0.32853 -0.32387 -0.32255 -0.29305 -0.29214 -0.27719 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4.209684 2.782839 3.654094 3.770133 2.499659 2.457266 5.940294 4.477378 2.803347 1.404173 6.879866 1.410788 6.686100 2.465803 0.000000 7.293593 4.102879 2.388323 4.236546 11.040348 11.316374 4.940264 10.521616 6.277456 2.477972 3.811391 7.346896 6.853825 1.420957 9.056609 2.833910 8.674421 8.257771 0.000000 5.767714 1.820912 4.189035 4.857793 10.755795 10.535321 4.323892 9.984023 5.718697 2.445591 3.828001 6.382879 6.736973 2.817417 8.514415 1.396732 7.778254 8.074504 2.431136 0.000000 7.032733 2.797920 3.679520 5.081541 11.540217 11.544760 5.173747 10.882092 6.577295 2.853708 4.333913 7.435232 7.398542 2.452055 9.403084 2.456683 8.817173 8.787272 1.401243 1.417112 0.000000 2.394560 4.763655 4.794569 3.234278 7.023143 6.672461 1.024605 6.158592 2.051508 2.587268 2.070890 2.522633 3.371293 4.017654 4.708424 2.505201 3.917002 4.508692 4.983678 3.862935 4.932400 0.000000 4.979385 8.041140 4.602599 2.130583 4.859658 5.785349 2.737188 4.675702 2.165389 4.240140 2.778957 3.426019 1.090290 4.922624 3.430944 5.293478 3.936946 2.179100 6.337381 6.601185 7.063443 3.738664 0.000000 3.628797 2.868807 4.669870 4.128407 8.922720 8.495071 2.658465 8.044364 3.925820 2.213042 2.847940 4.346176 5.158252 3.479186 6.603252 1.095143 5.735167 6.375996 3.927925 2.140371 3.429705 1.899632 5.314849 0.000000 2.930560 8.949560 8.759056 6.396146 3.972150 2.420729 4.617055 2.689964 3.476524 7.050429 5.937095 2.183254 3.939025 8.377978 2.175814 7.109261 1.092374 3.449596 9.522463 8.421554 9.550124 4.618492 5.029209 6.313059 0.000000 5.726782 10.169542 7.109076 4.663593 2.443652 3.982490 4.674464 2.700643 3.453868 6.659239 5.177638 3.895725 2.178997 7.447220 2.166919 7.537818 3.445288 1.092697 8.856441 8.906982 9.510702 5.492434 2.533093 7.321967 4.335813 0.000000 8.353674 4.977168 2.580926 4.859093 11.788473 12.204910 5.887550 11.350897 7.175793 3.456467 4.663185 8.315869 7.617292 2.162050 9.903368 3.926673 9.613653 9.011762 1.092998 3.433984 2.179346 6.016235 6.989636 5.020884 10.498298 9.522678 0.000000 7.945917 2.923019 4.559204 6.151731 12.627599 12.590650 6.243323 11.953648 7.649721 3.947249 5.427538 8.461825 8.491176 3.446254 10.474915 3.441462 9.850788 9.878418 2.172458 2.182325 1.093631 5.944519 8.152537 4.317142 10.549529 10.604172 2.525784 0.000000 6.641698 6.431461 1.030129 1.601473 8.460832 9.236537 3.653971 8.218298 4.498107 2.470161 2.298418 5.883784 4.439673 1.947248 6.862362 3.885137 6.941670 5.753106 3.239400 4.633267 4.398051 4.353717 3.601944 4.641166 7.971224 6.092022 3.583452 5.367408 0.000000 0.5191183 0.1094182 0.0903703 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= 227 227 228 228 228 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11325 NPrTT= 57754 LenC2= 9038 LenP2D= 28566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.88D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 226 226 226 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1828.84233117217 -1828.21836280360 0.623968368570 -1826.58297773873 1.635385064878 -1829.09757823043 -2.514600491703 -1829.23235101734 -0.134772786907 -1829.11431311665 0.118037900685 -1829.27886319168 -0.164550075033 -1829.32345022722 -0.044587035538 -1829.32460143764 -0.001151210415 -1829.32559620048 -0.000994762844 -1829.32561571419 -0.000019513707 -1829.32561762760 -0.000001913409 -1829.32570648180 -0.000088854201 -1829.32570562847 0.000000853327 -1829.32570673417 -0.000001105696 -1829.32570667202 0.000000062146 -1829.32570688203 -0.000000210005 -1829.32570697844 -0.000000096417 -1829.32570697948 -0.000000001033 -1829.32570697947 0.000000000008 -1829.32570697941 0.000000000056 -1829.32570698 21 1.824323152662e+03 -7.900439394629e+03 2.451566271256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654926. IVT= 197688 IEndB= 197688 NGot= 2818572288 MDV= 2386091695 LenX= 2386091695 LenY= 2386032690 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84877408e+00 5.40704012e-01 4.27502716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.020841927 0.034908674 0.008690633 0.011901503 0.043172038 -0.010300656 0.026620054 -0.014403398 0.012427958 -0.019304251 -0.054351316 -0.005651051 -0.016121807 -0.047539196 -0.011600920 -0.023692326 0.045927540 0.010487035 -0.013053972 0.006784008 0.002500859 -0.000458284 0.001254018 0.000250135 0.054286710 -0.018105792 -0.004875967 -0.007804005 0.020841419 0.000388025 0.000261657 0.043833865 0.004598539 -0.034378723 -0.013137747 -0.003639596 -0.035954851 -0.021186102 -0.004862980 0.002336322 -0.012566078 0.000734257 0.023939934 0.000004554 0.000282646 0.008636551 0.016002357 -0.002355708 -0.001179603 0.015882796 0.003964353 0.002600290 -0.012763134 -0.002934544 0.013062878 -0.001951146 0.001716508 -0.012682684 -0.024596586 0.004785420 0.010843195 -0.004999628 0.003075495 0.007982368 0.003582312 0.002577074 0.014284025 0.001324825 -0.000255573 -0.003816896 0.002652741 -0.002515447 -0.005117163 0.000921159 0.000069374 -0.006500777 -0.000724906 -0.000301917 0.000924961 -0.004774969 0.001523420 0.004393308 0.002608899 -0.000218932 -0.022850342 -0.008601208 -0.008558442 0.054351316 0.017467912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1829.36522172671 -1829.36524920305 -0.000027476342 -1829.36524730691 0.000001896147 -1829.36524957216 -0.000002265250 -1829.36524956425 0.000000007905 -1829.36524961476 -0.000000050508 -1829.36524962736 -0.000000012598 -1829.36524962779 -0.000000000431 -1829.36524962789 -0.000000000098 -1829.36524962785 0.000000000036 -1829.36524963 10 1.822706780696e+03 -7.827817802368e+03 2.416256109585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654926. IVT= 197688 IEndB= 197688 NGot= 2818572288 MDV= 2386091695 LenX= 2386091695 LenY= 2386032690 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V V -100.753223 -100.723696 -18.811058 -18.810762 -18.801150 -18.797055 -14.222700 -14.095084 -10.062899 -10.018288 -10.014867 -10.008170 -9.995306 -9.991631 -9.966986 -9.965679 -9.960506 -9.958069 -9.953233 -9.952431 -9.940784 -9.232080 -9.202666 -7.057705 -7.044294 -7.043704 -7.028593 -7.014516 -7.014347 -1.120389 -1.014287 -0.983927 -0.965251 -0.922875 -0.853196 -0.836697 -0.816505 -0.787789 -0.762627 -0.734646 -0.720736 -0.695585 -0.680645 -0.629914 -0.620002 -0.590791 -0.575254 -0.559684 -0.541784 -0.521451 -0.502172 -0.497527 -0.480479 -0.476636 -0.463456 -0.448708 -0.443050 -0.441537 -0.439579 -0.430970 -0.426613 -0.419969 -0.406038 -0.403722 -0.380090 -0.379175 -0.370672 -0.362962 -0.349602 -0.334148 -0.330302 -0.324248 -0.322064 -0.291084 -0.290220 -0.280107 -0.273901 -0.269095 -0.268425 -0.260469 -0.249584 -0.249429 -0.222871 -0.152200 -0.119376 -0.087199 -0.069172 -0.065978 -0.058842 -0.037636 -0.023064 0.025884 0.052525 0.059934 0.064364 0.079741 0.094682 0.107307 0.111602 0.117486 0.129449 0.131357 0.140868 0.146965 0.151100 0.164180 0.169921 0.178099 0.200545 0.204983 0.206681 0.212230 0.224105 0.232410 0.236644 0.240625 0.261948 0.264981 0.273546 0.281651 0.291001 0.294544 0.303447 0.303589 0.306238 0.313568 0.320156 0.327329 0.334070 0.340780 0.343159 0.352197 0.356261 0.357000 0.363042 0.364201 0.367298 0.372861 0.381683 0.382259 0.387529 0.404143 0.412243 0.426033 0.436412 0.451060 0.468961 0.474192 0.475063 0.485438 0.498925 0.503985 0.504892 0.518110 0.524172 0.545455 0.561581 0.567449 0.576019 0.577018 0.590156 0.595290 0.623001 0.635867 0.653184 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22400 0.97504 1.00952 1.09088 0.93702 1.79854 1.78573 1.80293 0.22736 0.22859 0.22765 0.87212 0.70693 0.92188 0.86909 0.63818 0.97415 0.74384 1.22401 0.97471 1.01015 1.08930 0.92933 1.80159 1.78313 1.80272 0.22730 0.22881 0.22782 0.90956 0.67398 0.91760 0.93071 0.58887 0.98019 1.13230 0.85942 0.94859 0.89937 1.16015 1.04838 1.24927 0.31017 0.28479 0.49910 1.13246 0.85928 0.95868 0.89901 1.29399 1.02916 1.07041 0.47759 0.22304 0.42352 1.13277 0.85881 0.99236 0.92956 1.28621 0.95754 1.04022 0.40447 0.22880 0.36999 1.13277 0.85882 0.99188 0.92936 1.25161 0.99149 1.04169 0.38761 0.24801 0.37153 1.15909 0.83112 0.82070 0.75533 0.96622 1.01355 1.15489 0.13011 0.16038 0.46413 1.15966 0.83047 0.89424 0.64457 1.00280 0.94316 0.96457 0.17656 0.04959 0.31314 1.17437 0.81402 0.76730 0.28617 0.82351 0.94277 0.80822 -0.10158 -0.35347 0.18526 1.17423 0.81394 0.74013 0.48634 0.87871 0.90894 0.85410 -0.03990 -0.24205 0.27126 1.17451 0.81395 0.78889 0.22813 0.90914 0.83428 0.74754 0.05775 0.04156 0.15843 1.17442 0.81387 0.73243 0.78331 0.91833 0.76685 0.86572 0.13476 -0.07681 0.26855 1.17435 0.81404 0.75372 0.56110 0.93149 0.93316 0.76192 0.00015 0.11766 0.22750 1.17446 0.81389 0.77508 0.34165 0.95203 0.79662 0.77504 0.01419 0.03659 0.18329 1.17437 0.81400 0.76734 0.36159 0.77674 0.94987 0.85363 -0.06967 -0.27314 0.22662 1.17433 0.81398 0.74739 0.55530 0.92215 0.92246 0.78102 0.01983 0.05881 0.23266 1.17434 0.81401 0.75397 0.55159 0.91668 0.95336 0.75783 0.11831 0.15126 0.19511 1.17438 0.81401 0.75500 0.57866 0.92944 0.94914 0.73685 0.11045 0.12312 0.21085 1.17435 0.81410 0.75321 0.54171 0.91530 0.93526 0.77760 0.08675 0.08584 0.24132 1.17444 0.81398 0.74068 0.68378 0.93313 0.76852 0.84742 0.00450 -0.03518 0.24934 1.17442 0.81407 0.75880 0.52262 0.94878 0.90911 0.74569 0.13109 -0.02528 0.21911 0.48711 0.18717 0.50172 0.16678 0.51504 0.26050 0.50051 0.18533 0.50487 0.20183 0.50865 0.22217 0.51004 0.22462 0.44072 0.15945 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 28 29 Cl Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H -0.033459 -0.043610 -0.391545 -0.367133 -0.200735 -0.204775 -0.455516 0.021264 0.653414 0.154298 0.245813 -0.381426 -0.275094 0.137153 0.418639 -0.227940 -0.386469 -0.381908 -0.325443 -0.180618 -0.198395 0.325721 0.331503 0.224453 0.314164 0.293295 0.269181 0.265337 0.399829 0.00000 1.74124431e+00 3.87686705e-01 1.89895841e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4258 0.9854 0.0483 4.5344 -164.8353 -140.7257 -136.0808 -0.7993 -0.3616 0.0933 -17.6214 6.4882 11.1332 -0.7993 -0.3616 0.0933 291.5442 -116.5619 -7.0223 -60.1577 -49.6594 3.3940 -42.4501 -42.0397 -2.8367 0.1681 -12598.6287 -2456.1719 -141.0791 -460.2848 -88.0167 -233.1880 9.5119 -77.2961 9.1898 -2465.3321 -1910.8923 -441.6164 2.4476 -29.0302 -92.6543 0 -1829.3652496 6.169E-9 4.71E-5 -13.1010709,4.8238373,8.2772337,-0.5942418,-0.2688586,0.0693587 C01 [X(C13H8Cl2N2O4)] 1.7412443 0.3876867 0.0189896 @ 0.000010142 0.000085648 0.000005660 0.000019825 0.000067920 0.000010726 -0.000013891 0.000041290 -0.000095752 -0.000163960 -0.000050380 -0.000112219 0.000031879 -0.000016572 0.000024672 0.000015165 0.000021105 0.000025536 -0.000008014 -0.000025768 -0.000011665 -0.000082731 -0.000002207 -0.000074931 -0.000013906 0.000020957 -0.000000988 0.000031932 -0.000036323 -0.000070241 0.000003898 -0.000102761 0.000078757 0.000022986 -0.000070633 0.000007094 0.000121756 -0.000000513 0.000005740 -0.000051190 0.000021843 0.000037232 -0.000110639 0.000011029 0.000013473 0.000015895 0.000008361 0.000004869 0.000006000 0.000013351 -0.000005354 0.000012388 -0.000043479 0.000004207 -0.000015112 -0.000050617 0.000021164 0.000001907 0.000062845 -0.000019097 0.000042305 -0.000014234 0.000020058 -0.000010334 0.000030074 -0.000007022 0.000017891 -0.000047844 0.000007275 0.000025242 0.000047289 0.000007867 -0.000011332 0.000028540 0.000003198 0.000000857 -0.000032856 0.000003114 0.000022228 -0.000021257 -0.000010873 0.000025365 -0.000004332 -0.000010568 0.000053447 0.000059525 0.000138069 319.0560999999998 AuxInfo=1/0/N:21,18,13,19,16,17,20,15,10,12,9,14,11,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;;s4s7s10;s1s9;s9;s3s10;s8;s10;s12s15;s13s15;s14;s2s16;s19s20;s7;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000004477 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H8Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.0560999999998 0 1 AuxInfo=1/0/N:21,18,13,19,16,17,20,15,10,12,9,14,11,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;;s4s7s10;s1s9;s9;s3s10;s8;s10;s12s15;s13s15;s14;s2s16;s19s20;s7;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27461.inp" -scrdir="/scratch/" chk=000004477-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 000004477 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000234 0.000063 0.010523 0.003262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.824305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1759.4895918698 242 560 242 83 83 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 29 29 29 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 0 0 319.0560999999998 AuxInfo=1/0/N:21,18,13,19,16,17,20,15,10,12,9,14,11,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;;s4s7s10;s1s9;s9;s3s10;s8;s10;s12s15;s13s15;s14;s2s16;s19s20;s7;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.071769 0.000000 7.166612 6.009555 0.000000 5.315355 6.499694 2.527672 0.000000 6.415049 11.783616 9.460981 6.960212 0.000000 5.319804 11.237677 10.152736 7.641030 2.284147 0.000000 3.000642 5.495091 4.264969 2.337992 6.432735 6.400164 0.000000 5.262289 10.872129 9.172882 6.645393 1.291312 1.292370 5.710337 0.000000 2.814285 6.794057 5.288681 2.940279 5.040312 5.039081 1.407568 4.304830 0.000000 4.968180 4.121381 2.470224 2.412310 8.704260 8.853357 2.463608 8.102131 3.820686 0.000000 4.347896 5.347988 2.875014 1.291765 7.252372 7.541819 1.391003 6.711423 2.522608 1.481652 0.000000 1.831105 7.134307 6.619933 4.353470 4.777373 4.155283 2.434247 3.753629 1.428816 4.871578 3.770532 0.000000 4.130608 7.995371 5.387245 2.859826 4.186530 4.808968 2.502358 3.785637 1.425293 4.547023 3.077320 2.442260 0.000000 6.406058 4.638289 1.372779 2.815794 9.661801 10.043599 3.761106 9.193452 5.018865 1.442385 2.501845 6.195352 5.479126 0.000000 4.090717 9.449121 7.787687 5.269566 2.374356 2.376328 4.231618 1.479011 2.825822 6.627516 5.250691 2.403584 2.433005 7.742571 0.000000 4.589798 2.785450 3.744407 3.726263 9.359367 9.168919 2.928389 8.592553 4.321977 1.427126 2.564975 5.026496 5.361963 2.467879 7.120942 0.000000 2.780482 8.498375 7.762921 5.353591 3.644005 2.760964 3.734425 2.486089 2.479018 6.196906 4.989415 1.395491 2.846845 7.468974 1.412650 6.419082 0.000000 4.634451 9.240810 6.730629 4.209685 2.782839 3.654093 3.770133 2.499659 2.457266 5.940294 4.477378 2.803346 1.404173 6.879867 1.410788 6.686100 2.465803 0.000000 7.293593 4.102879 2.388323 4.236546 11.040349 11.316374 4.940264 10.521617 6.277457 2.477972 3.811391 7.346896 6.853825 1.420957 9.056609 2.833910 8.674422 8.257771 0.000000 5.767714 1.820911 4.189035 4.857793 10.755795 10.535321 4.323892 9.984023 5.718697 2.445591 3.828001 6.382878 6.736974 2.817417 8.514415 1.396732 7.778255 8.074504 2.431137 0.000000 7.032734 2.797920 3.679521 5.081541 11.540217 11.544760 5.173747 10.882093 6.577295 2.853708 4.333913 7.435232 7.398542 2.452055 9.403084 2.456683 8.817173 8.787272 1.401243 1.417113 0.000000 2.394560 4.763655 4.794569 3.234279 7.023143 6.672461 1.024604 6.158592 2.051509 2.587268 2.070890 2.522632 3.371293 4.017655 4.708424 2.505201 3.917002 4.508693 4.983679 3.862935 4.932401 0.000000 4.979386 8.041140 4.602599 2.130583 4.859658 5.785349 2.737189 4.675702 2.165390 4.240140 2.778958 3.426018 1.090290 4.922625 3.430944 5.293479 3.936946 2.179101 6.337381 6.601186 7.063443 3.738665 0.000000 3.628797 2.868807 4.669871 4.128407 8.922720 8.495070 2.658464 8.044364 3.925821 2.213043 2.847940 4.346176 5.158252 3.479187 6.603251 1.095144 5.735167 6.375996 3.927926 2.140371 3.429706 1.899631 5.314849 0.000000 2.930561 8.949559 8.759056 6.396146 3.972150 2.420728 4.617055 2.689964 3.476523 7.050430 5.937095 2.183254 3.939025 8.377978 2.175814 7.109261 1.092374 3.449595 9.522463 8.421554 9.550124 4.618492 5.029209 6.313059 0.000000 5.726782 10.169541 7.109076 4.663593 2.443652 3.982489 4.674464 2.700643 3.453867 6.659239 5.177638 3.895724 2.178997 7.447220 2.166919 7.537818 3.445288 1.092697 8.856442 8.906982 9.510703 5.492434 2.533093 7.321967 4.335812 0.000000 8.353674 4.977168 2.580927 4.859092 11.788474 12.204909 5.887550 11.350897 7.175794 3.456467 4.663185 8.315869 7.617292 2.162049 9.903367 3.926672 9.613653 9.011763 1.092998 3.433984 2.179345 6.016235 6.989637 5.020885 10.498298 9.522678 0.000000 7.945917 2.923019 4.559205 6.151731 12.627599 12.590649 6.243323 11.953648 7.649721 3.947249 5.427539 8.461825 8.491176 3.446254 10.474915 3.441462 9.850788 9.878418 2.172458 2.182325 1.093631 5.944519 8.152537 4.317143 10.549529 10.604172 2.525784 0.000000 6.641698 6.431461 1.030129 1.601473 8.460832 9.236536 3.653971 8.218298 4.498107 2.470161 2.298419 5.883783 4.439672 1.947248 6.862362 3.885137 6.941670 5.753106 3.239400 4.633268 4.398051 4.353717 3.601944 4.641167 7.971224 6.092022 3.583453 5.367409 0.000000 C13H8Cl2N2O4 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 0 0 319.0560999999998 AuxInfo=1/0/N:21,18,13,19,16,17,20,15,10,12,9,14,11,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;;s4s7s10;s1s9;s9;s3s10;s8;s10;s12s15;s13s15;s14;s2s16;s19s20;s7;s13;s16;s17;s18;s19;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5191182 0.1094182 0.0903703 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= 11325 NPrTT= 57754 LenC2= 9038 LenP2D= 28566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.88D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 226 226 226 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1828.88722361386 -1828.07896620467 0.808257409199 -1828.79465497466 -0.715688769996 -1829.18378270787 -0.389127733209 -1829.06370612559 0.120076582278 -1829.10378942042 -0.040083294830 -1829.35972882486 -0.255939404439 -1829.36275403986 -0.003025215002 -1829.36494027978 -0.002186239913 -1829.36515818305 -0.000217903269 -1829.36519185201 -0.000033668965 -1829.36519419464 -0.000002342631 -1829.36521650528 -0.000022310637 -1829.36521636740 0.000000137881 -1829.36521667020 -0.000000302800 -1829.36521688367 -0.000000213472 -1829.36521692220 -0.000000038530 -1829.36521695009 -0.000000027889 -1829.36521695101 -0.000000000920 -1829.36521695100 0.000000000010 -1829.36521695104 -0.000000000037 -1829.36521695 21 1.822706958770e+03 -7.827817980316e+03 2.416256212726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654834. IVT= 197596 IEndB= 197596 NGot= 939524096 MDV= 507043595 LenX= 507043595 LenY= 506984590 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439466219. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.47D-14 1.11D-09 XBig12= 1.31D+03 2.24D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.11D-09 XBig12= 7.74D+02 8.87D+00. 87 vectors produced by pass 2 Test12= 1.47D-14 1.11D-09 XBig12= 2.11D+00 2.46D-01. 87 vectors produced by pass 3 Test12= 1.47D-14 1.11D-09 XBig12= 5.14D-03 1.27D-02. 84 vectors produced by pass 4 Test12= 1.47D-14 1.11D-09 XBig12= 1.53D-06 1.14D-04. 31 vectors produced by pass 5 Test12= 1.47D-14 1.11D-09 XBig12= 1.43D-10 1.82D-06. 2 vectors produced by pass 6 Test12= 1.47D-14 1.11D-09 XBig12= 3.16D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 465 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.194 -4.019 224.862 0.048 -0.024 68.375 692.697 -7.939 575.891 0.152 -0.117 99.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2164.200S 2017-04-14T20:25:29.000+02:00 -100.75323 -100.72369 -18.81106 -18.81077 -18.80115 -18.79706 -14.22270 -14.09508 -10.06290 -10.01829 -10.01487 -10.00816 -9.99531 -9.99162 -9.96699 -9.96567 -9.96050 -9.95807 -9.95322 -9.95243 -9.94077 -9.23208 -9.20266 -7.05771 -7.04430 -7.04371 -7.02859 -7.01451 -7.01434 -1.12039 -1.01429 -0.98393 -0.96525 -0.92288 -0.85319 -0.83669 -0.81651 -0.78778 -0.76263 -0.73464 -0.72074 -0.69558 -0.68064 -0.62991 -0.62000 -0.59079 -0.57525 -0.55968 -0.54178 -0.52144 -0.50217 -0.49752 -0.48048 -0.47663 -0.46345 -0.44871 -0.44305 -0.44154 -0.43958 -0.43097 -0.42661 -0.41997 -0.40604 -0.40372 -0.38009 -0.37917 -0.37067 -0.36296 -0.34960 -0.33415 -0.33030 -0.32425 -0.32207 -0.29108 -0.29022 -0.28011 -0.27390 -0.26910 -0.26843 -0.26047 -0.24958 -0.24943 -0.22287 -0.15220 -0.11938 -0.08720 -0.06917 -0.06597 -0.05884 -0.03762 -0.02306 0.02588 0.05253 0.05994 0.06437 0.07974 0.09469 0.10730 0.11160 0.11749 0.12944 0.13136 0.14087 0.14695 0.15110 0.16417 0.16992 0.17811 0.20055 0.20499 0.20668 0.21224 0.22410 0.23239 0.23667 0.24065 0.26198 0.26498 0.27355 0.28167 0.29100 0.29455 0.30346 0.30361 0.30623 0.31359 0.32017 0.32734 0.33409 0.34076 0.34316 0.35220 0.35628 0.35699 0.36305 0.36420 0.36731 0.37291 0.38174 0.38227 0.38752 0.40414 0.41225 0.42604 0.43641 0.45106 0.46895 0.47419 0.47506 0.48545 0.49892 0.50399 0.50489 0.51810 0.52417 0.54548 0.56158 0.56745 0.57602 0.57701 0.59015 0.59528 0.62299 0.63586 0.65319 0.65955 0.66464 0.67217 0.67445 0.67983 0.68965 0.70404 0.71451 0.72514 0.72851 0.73941 0.76705 0.78307 0.80125 0.83931 0.85045 0.86102 0.87740 0.89253 0.90402 0.90877 0.91964 0.92713 0.95305 0.96679 0.97409 1.00185 1.01689 1.05179 1.05762 1.09918 1.10707 1.11155 1.14594 1.14966 1.16070 1.23541 1.25540 1.30462 1.32590 1.33088 1.38892 1.42396 1.45295 1.53390 1.67779 1.73620 1.74379 5.83043 5.85537 5.86743 5.88579 5.88923 5.89584 8.80110 8.82564 22.19689 22.26972 22.45615 22.49345 22.52236 22.53950 22.56015 22.58872 22.63573 22.65341 22.66697 22.72798 22.74077 31.33112 31.47046 41.43797 41.51163 41.52297 41.54793 217.70457 217.73339 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 28 29 Cl Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H -0.033435 -0.043605 -0.391565 -0.367087 -0.200727 -0.204772 -0.455527 0.021259 0.653143 0.154423 0.245765 -0.381520 -0.274763 0.137114 0.418635 -0.227978 -0.386376 -0.381955 -0.325419 -0.180621 -0.198416 0.325716 0.331495 0.224456 0.314152 0.293297 0.269156 0.265325 0.399829 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 19 20 21 Cl Cl O O O O N N C C C C C C C C C C C C C -0.033435 -0.043605 0.008264 -0.367087 -0.200727 -0.204772 -0.129811 0.021259 0.653143 0.154423 0.245765 -0.381520 0.056732 0.137114 0.418635 -0.003522 -0.072224 -0.088657 -0.056263 -0.180621 0.066909 0.00000 -1.76104089e+00 2.84881197e-01 5.96823136e-04 3.86194342e+02 -4.01901950e+00 2.24861781e+02 4.77806627e-02 -2.35052575e-02 6.83749829e+01 -6.0958 -2.8166 0.0008 0.0012 0.0023 3.6668 14.2405 31.3713 51.7271 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 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|A|A|A|A|A|A 14.2238 31.3637 51.7234 58.0389 77.7090 118.7500 129.4934 146.3736 159.5110 168.1188 172.1043 201.6551 254.3047 315.2828 325.2883 333.2157 351.5180 371.6031 396.4055 430.7852 439.1430 449.0156 452.7944 498.8077 512.1183 532.4838 533.4732 627.1642 633.4884 669.0149 680.0204 689.0829 694.9231 705.2276 740.5684 764.1635 769.6371 820.0571 827.6389 845.8516 858.5095 872.2948 887.2004 912.2684 918.5569 961.9044 1011.3613 1020.7960 1067.1619 1085.6646 1098.6737 1134.8994 1141.4008 1204.8673 1224.5230 1242.3297 1260.7501 1277.8194 1305.1660 1334.7200 1363.2487 1392.7355 1398.0869 1404.1804 1422.7803 1452.7629 1473.4364 1529.0410 1560.2702 1574.5620 1587.6991 1609.8995 1638.4942 2876.7176 3139.2557 3167.3136 3184.8295 3187.5559 3189.7265 3204.6392 3487.4437 14.9436 7.1024 13.9734 13.2842 6.8470 7.5300 14.2592 7.5605 5.9314 17.3394 5.4743 9.5017 9.7729 7.1002 10.2829 5.4826 15.9655 9.2724 8.8310 3.4202 10.8653 3.6003 8.4724 5.0639 3.2702 5.9958 4.1866 7.9103 8.0460 3.1860 2.5435 9.3771 3.0576 8.1508 3.9683 3.2342 7.6818 7.6894 1.5363 1.6014 6.5860 1.3811 7.4762 1.0815 1.4162 1.3395 1.3255 3.2522 3.2751 2.3970 2.9838 1.4688 1.3502 5.9450 1.6069 1.8264 3.3392 2.0901 1.9317 2.0289 7.1148 8.0440 4.9138 5.5954 5.3879 2.3868 2.8893 2.8244 4.7807 3.9792 4.5574 6.0390 4.4585 1.0688 1.0918 1.0890 1.0907 1.0977 1.0932 1.0959 1.0753 0.0018 0.0041 0.0220 0.0264 0.0244 0.0626 0.1409 0.0954 0.0889 0.2887 0.0955 0.2277 0.3724 0.4158 0.6411 0.3587 1.1623 0.7544 0.8176 0.3740 1.2345 0.4277 1.0234 0.7423 0.5053 1.0016 0.7020 1.8332 1.9024 0.8402 0.6930 2.6234 0.8700 2.3884 1.2823 1.1127 2.6809 3.0467 0.6200 0.6751 2.8600 0.6192 3.4672 0.5303 0.7040 0.7302 0.7988 1.9967 2.1975 1.6646 2.1221 1.1146 1.0364 5.0849 1.4196 1.6608 3.1272 2.0108 1.9388 2.1295 7.7905 9.1930 5.6590 6.5002 6.4261 2.9680 3.6958 3.8906 6.8571 5.8126 6.7687 9.2217 7.0523 5.2113 6.3395 6.4369 6.5184 6.5714 6.5531 6.6313 7.7057 0.0979 0.4312 0.3366 0.3021 5.3768 0.2737 2.7298 0.0041 0.4406 3.6647 0.0386 0.1085 0.3983 3.6882 4.6656 1.0511 3.0428 8.7346 7.1899 0.0112 12.2080 10.7609 2.9937 12.8444 13.5274 1.9978 4.0173 12.6169 20.6988 13.4517 31.0812 9.4470 0.0443 71.0462 8.1961 18.3688 27.1894 9.4958 76.0692 14.3721 10.1724 23.6356 14.2286 118.2236 67.7555 0.0195 1.6700 8.8762 12.3397 18.1886 53.6284 9.4846 16.7984 860.5142 94.2535 102.3573 117.4336 66.0540 165.3466 229.1243 138.7079 138.5536 190.4915 49.7837 35.8255 96.6344 116.9785 843.6979 33.7091 19.9070 23.2855 248.8922 78.7911 413.0436 3.8949 0.3406 4.0767 2.4624 12.2770 8.3132 44.2969 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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