Gaussian 09 GINC-KIMIK2132 CBGUSER 000032673 EM64L-G09RevD.01 30-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 340.8089999999999 0 1 AuxInfo=1/0/N:16,11,12,13,14,15,1,2,3,4,5,6,10,7,9,8/E:(2,3)(5,6)(7,8,9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,14.2,15.2,16.2/rA:20ClClClClClClN2N2N2NC3C3C3CCCHHHH/rB:;;;;;;;;;s7s9;s7s8;s8s9s10;s1s2s3s11;s4s5s6s12;s10;s10;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13552.inp" -scrdir="/scratch/" chk=000032673.chk nprocshared=8 mem=31GB #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 000032673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 10 11 12 16 16 16 14 14 14 15 15 15 11 12 12 13 11 13 13 16 17 14 15 18 19 20 1.8107 1.8087 1.8099 1.8107 1.8086 1.8099 1.3429 1.3427 1.3428 1.3427 1.3428 1.3428 1.4117 1.4296 1.0131 1.4906 1.4905 1.0949 1.0945 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 11 13 13 16 7 7 9 7 7 8 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 10 10 10 18 18 19 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 13 16 17 17 9 14 14 8 15 15 9 10 10 2 3 11 3 11 11 5 6 12 6 12 12 18 19 20 19 20 20 113.3725 113.3699 113.3711 122.8489 117.0262 120.1247 126.6203 116.6853 116.6944 126.6302 116.6833 116.6865 126.6359 116.681 116.6832 105.5551 107.8724 110.8415 105.7753 115.7376 110.6178 105.5566 107.8627 110.8342 105.7752 115.7462 110.6237 111.2578 109.8287 111.2578 107.6784 109.0108 107.6741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 13 13 12 12 13 13 11 11 16 16 17 17 13 13 13 17 17 17 7 7 7 9 9 9 7 7 7 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 12 12 12 12 13 13 11 11 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 9 14 8 15 7 15 9 10 7 14 8 10 8 9 8 9 18 19 20 18 19 20 1 2 3 1 2 3 4 5 6 4 5 6 0.0026 -179.9934 -0.0052 179.9807 0.0119 -179.9739 -0.0176 179.9817 -0.0072 179.9887 0.0155 -179.9838 179.9154 -0.0852 0.0167 -179.9839 -60.8623 -179.9838 60.9 119.0334 -0.0882 -119.2043 60.0017 -179.8615 -59.6077 -119.9946 0.1421 120.396 60.0099 -179.851 -59.5866 -120.0029 0.1363 120.4007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 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= 8256 NPrTT= 38568 LenC2= 6658 LenP2D= 19776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.72D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00891 0.00891 0.01301 0.01389 0.01537 0.01613 0.01662 0.02055 0.02448 0.02449 0.02449 0.07550 0.07779 0.11087 0.11089 0.11430 0.11774 0.14608 0.16000 0.16022 0.16040 0.22082 0.22162 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25045 0.25199 0.25290 0.25321 0.25352 0.25438 0.25449 0.26640 0.31573 0.32669 0.33393 0.34249 0.34285 0.34475 0.38043 0.45159 0.45546 0.51169 0.52097 0.54160 0.56588 0.56892 0.57985 RFO step: Lambda=-7.44874404D-06. 1 2 3 0.00168892 0.00000237 0.00000000 0.00000191 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.52140 3.49056 3.52082 3.52155 3.48904 3.52103 2.57439 2.58202 2.54695 2.61990 2.55365 2.61204 2.56572 2.77521 1.93128 2.90209 2.90045 2.08599 2.08142 2.08597 1.99601 2.00106 1.99780 2.15526 2.01800 2.10992 2.20298 2.01623 2.06398 2.19899 2.01577 2.06842 2.16953 2.04262 2.07104 1.89909 1.90540 1.89759 1.89907 1.96366 1.89839 1.89998 1.90441 1.89718 1.89996 1.96371 1.89792 1.93623 1.89780 1.93616 1.90753 1.87832 1.90750 0.00015 -3.14148 0.00014 -3.14158 -0.00025 3.14148 0.00009 -3.14150 -0.00028 3.14135 0.00016 -3.14145 3.14132 -0.00027 0.00014 -3.14144 -1.04377 3.14117 1.04299 2.09739 -0.00086 -2.09904 1.03987 -3.13852 -1.03319 -2.10176 0.00304 2.10836 1.03925 -3.13827 -1.03212 -2.10247 0.00320 2.10935 -0.00027 -0.00047 -0.00026 -0.00026 -0.00051 -0.00026 0.00019 0.00080 -0.00066 0.00040 -0.00025 -0.00042 -0.00025 0.00044 -0.00013 0.00015 0.00010 -0.00014 -0.00023 -0.00014 -0.00012 -0.00013 0.00006 -0.00019 0.00027 -0.00008 -0.00004 0.00005 -0.00001 0.00002 -0.00007 0.00005 0.00022 -0.00004 -0.00018 -0.00032 -0.00016 0.00006 -0.00031 0.00063 0.00008 -0.00031 -0.00016 0.00006 -0.00030 0.00061 0.00008 -0.00008 -0.00014 -0.00008 0.00010 0.00012 0.00010 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00006 -0.00002 0.00005 -0.00004 0.00001 0.00007 -0.00006 -0.00002 0.00005 -0.00004 0.00001 0.00007 0.00011 -0.00012 0.00011 0.00011 -0.00014 0.00011 0.00000 0.00014 -0.00037 0.00051 -0.00025 0.00028 0.00012 0.00039 0.00003 0.00005 0.00002 -0.00007 -0.00017 -0.00007 -0.00048 -0.00009 -0.00009 0.00015 0.00020 -0.00035 0.00046 -0.00016 -0.00029 0.00043 -0.00019 -0.00023 -0.00022 0.00007 0.00016 0.00013 -0.00007 -0.00003 0.00012 -0.00010 -0.00005 0.00014 -0.00007 -0.00004 0.00013 -0.00011 -0.00005 -0.00029 -0.00011 -0.00029 0.00033 0.00005 0.00033 0.00003 -0.00003 0.00003 -0.00004 -0.00006 0.00001 0.00003 0.00003 -0.00006 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00014 -0.00002 -0.00018 0.00018 0.00002 -0.00014 0.00001 0.00008 0.00013 -0.00005 0.00002 0.00007 0.00001 0.00009 0.00015 -0.00006 0.00002 0.00008 -0.00070 -0.00166 -0.00068 -0.00070 -0.00182 -0.00066 0.00052 0.00175 -0.00126 0.00107 -0.00048 -0.00057 -0.00075 0.00149 -0.00026 0.00071 0.00054 -0.00040 -0.00073 -0.00039 -0.00025 -0.00049 0.00011 -0.00084 0.00154 -0.00071 -0.00012 0.00016 -0.00004 0.00022 -0.00043 0.00021 0.00053 0.00000 -0.00053 -0.00085 -0.00093 -0.00010 -0.00078 0.00255 0.00003 -0.00081 -0.00090 -0.00010 -0.00075 0.00245 0.00002 -0.00053 -0.00112 -0.00050 0.00066 0.00086 0.00068 -0.00035 0.00126 -0.00051 0.00121 0.00079 -0.00098 -0.00027 -0.00038 0.00078 -0.00087 -0.00044 -0.00033 0.00036 0.00026 0.00017 0.00007 -0.00031 -0.00009 0.00010 -0.00011 0.00011 0.00030 -0.00105 -0.00057 0.00010 0.00042 0.00091 0.00158 -0.00109 -0.00061 0.00004 0.00050 0.00098 0.00162 -0.00059 -0.00178 -0.00057 -0.00059 -0.00196 -0.00056 0.00052 0.00189 -0.00164 0.00158 -0.00073 -0.00029 -0.00062 0.00188 -0.00024 0.00075 0.00056 -0.00048 -0.00090 -0.00046 -0.00073 -0.00058 0.00002 -0.00068 0.00174 -0.00106 0.00034 0.00000 -0.00034 0.00064 -0.00062 -0.00003 0.00031 0.00006 -0.00037 -0.00073 -0.00100 -0.00013 -0.00067 0.00244 -0.00002 -0.00067 -0.00097 -0.00014 -0.00062 0.00234 -0.00003 -0.00081 -0.00123 -0.00079 0.00099 0.00091 0.00101 -0.00032 0.00123 -0.00047 0.00118 0.00072 -0.00097 -0.00025 -0.00035 0.00072 -0.00087 -0.00041 -0.00031 0.00036 0.00027 0.00014 0.00004 -0.00017 -0.00011 -0.00008 0.00006 0.00013 0.00016 -0.00105 -0.00048 0.00023 0.00037 0.00093 0.00165 -0.00108 -0.00052 0.00018 0.00044 0.00100 0.00170 3.52081 3.48878 3.52025 3.52097 3.48708 3.52047 2.57492 2.58392 2.54531 2.62148 2.55293 2.61174 2.56510 2.77709 1.93104 2.90284 2.90101 2.08552 2.08052 2.08550 1.99529 2.00048 1.99782 2.15458 2.01974 2.10886 2.20332 2.01623 2.06364 2.19964 2.01515 2.06840 2.16984 2.04268 2.07067 1.89837 1.90441 1.89746 1.89841 1.96610 1.89837 1.89931 1.90344 1.89704 1.89934 1.96605 1.89789 1.93541 1.89657 1.93537 1.90852 1.87924 1.90851 -0.00017 -3.14025 -0.00033 -3.14041 0.00048 3.14051 -0.00016 3.14134 0.00043 3.14048 -0.00026 3.14143 -3.14150 0.00000 0.00028 -3.14140 -1.04394 3.14106 1.04291 2.09745 -0.00073 -2.09888 1.03882 -3.13900 -1.03296 -2.10139 0.00397 2.11001 1.03817 -3.13879 -1.03194 -2.10203 0.00420 2.11105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000804 0.000221 0.006869 0.001688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.930251e-06 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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 10 11 12 16 16 16 14 14 14 15 15 15 11 12 12 13 11 13 13 16 17 14 15 18 19 20 1.8634 1.8471 1.8631 1.8635 1.8463 1.8632 1.3623 1.3663 1.3478 1.3864 1.3513 1.3822 1.3577 1.4686 1.022 1.5357 1.5349 1.1039 1.1014 1.1038 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 11 12 11 13 13 16 7 7 9 7 7 8 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 10 10 10 18 18 19 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 13 16 17 17 9 14 14 8 15 15 9 10 10 2 3 11 3 11 11 5 6 12 6 12 12 18 19 20 19 20 20 114.3632 114.6521 114.4656 123.4875 115.6228 120.8896 126.2214 115.5214 118.2572 125.993 115.4951 118.5119 124.3047 117.0333 118.662 108.81 109.1716 108.724 108.8089 112.5094 108.7695 108.8607 109.1149 108.7005 108.8596 112.5123 108.7428 110.9376 108.7362 110.9336 109.2932 107.62 109.2919 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 12 12 11 11 13 13 12 12 13 13 11 11 16 16 17 17 13 13 13 17 17 17 7 7 7 9 9 9 7 7 7 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 11 11 12 12 12 12 13 13 11 11 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 9 14 8 15 7 15 9 10 7 14 8 10 8 9 8 9 18 19 20 18 19 20 1 2 3 1 2 3 4 5 6 4 5 0.0086 -179.9935 0.0082 -179.9995 -0.0143 179.9937 0.005 180.0055 -0.0163 179.9858 0.0089 180.0084 -180.0157 -0.0152 0.0082 -179.9913 -59.8035 179.9757 59.7589 120.1714 -0.0495 -120.2662 59.5799 -179.8237 -59.1977 -120.422 0.1744 120.8004 59.5447 -179.8094 -59.1361 -120.4625 0.1834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.8089999999999 AuxInfo=1/0/N:16,11,12,13,14,15,1,2,3,4,5,6,10,7,9,8/E:(2,3)(5,6)(7,8,9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,14.2,15.2,16.2/rA:20ClClClClClClN2N2N2NC3C3C3CCCHHHH/rB:;;;;;;;;;s7s9;s7s8;s8s9s10;s1s2s3s11;s4s5s6s12;s10;s10;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.882094 0.000000 2.926731 2.885609 0.000000 5.878468 6.936262 5.084511 0.000000 6.935888 7.815803 6.928225 2.882087 0.000000 5.083791 6.927798 5.854194 2.926636 2.885629 0.000000 3.125545 4.036470 3.116208 3.125325 4.036280 3.116038 0.000000 5.104488 5.218060 5.098630 3.718651 2.911066 3.718148 2.399458 0.000000 3.718775 2.911072 3.718044 5.104552 5.218053 5.098521 2.399553 2.399472 0.000000 5.934303 4.977355 5.933904 5.934476 4.977184 5.933544 4.092714 2.344785 2.344892 0.000000 2.724148 2.799019 2.719788 4.342562 5.037496 4.333800 1.342937 2.681131 1.342776 3.537938 0.000000 4.342441 5.037428 4.333878 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74387 1.22396 0.97490 1.01079 1.09545 0.90655 1.80380 1.79508 1.78830 0.22688 0.22783 0.22854 0.94093 0.82700 0.73917 0.93323 0.77326 0.60006 0.74387 1.22397 0.97499 1.01032 1.09731 0.89577 1.78304 1.80071 1.80347 0.22910 0.22716 0.22702 0.67110 0.90119 0.93541 0.52908 0.84664 0.93363 0.74387 1.22396 0.97489 1.01078 1.09549 0.90648 1.80379 1.79503 1.78836 0.22687 0.22783 0.22853 0.94095 0.82636 0.74008 0.93250 0.77191 0.60112 0.74387 1.22396 0.97489 1.01079 1.09535 0.90655 1.80266 1.79623 1.78830 0.22703 0.22769 0.22854 0.92580 0.84215 0.73913 0.92368 0.78352 0.60003 0.74387 1.22397 0.97500 1.01029 1.09750 0.89542 1.79061 1.79315 1.80346 0.22823 0.22803 0.22702 0.77038 0.80207 0.93544 0.69076 0.68518 0.93338 0.74387 1.22396 0.97489 1.01079 1.09539 0.90649 1.80274 1.79608 1.78837 0.22701 0.22770 0.22853 0.92688 0.84029 0.74018 0.92437 0.78054 0.60136 1.15969 0.83026 0.89182 0.71721 0.93018 1.15137 0.87916 -0.18225 0.24700 0.26506 1.15970 0.83027 0.89302 0.71513 1.05796 1.02579 0.87333 0.10102 0.05161 0.27763 1.15969 0.83026 0.89293 0.71542 1.13106 0.95469 0.87533 0.21815 -0.07638 0.28571 1.15911 0.83123 0.82406 0.69724 0.98963 0.94902 1.17790 0.08865 0.14824 0.46147 1.17434 0.81409 0.78258 0.21861 0.90368 0.89787 0.77588 -0.10629 0.00470 0.20587 1.17434 0.81409 0.78177 0.21909 0.90953 0.88879 0.77954 -0.25505 0.15915 0.20697 1.17434 0.81421 0.78310 0.23317 0.89549 0.87584 0.79538 0.23472 0.02232 0.17361 1.17460 0.81363 0.68952 1.20230 0.85173 0.84120 0.79061 0.20773 0.21148 0.16153 1.17460 0.81364 0.68956 1.20188 0.88885 0.80413 0.79053 0.21420 0.20664 0.16143 1.17418 0.81442 0.73612 0.68002 0.80937 0.93608 0.97560 0.08520 0.18037 0.22897 0.49204 0.16758 0.51206 0.23211 0.51403 0.26235 0.51201 0.23211 1.2209 5.2912 0.0014 5.4303 -141.9174 -119.3895 -131.9536 4.7536 0.0005 0.0060 -10.8306 11.6973 -0.8667 4.7536 0.0005 0.0060 40.6717 228.4726 0.0082 23.6835 61.8529 0.0047 9.8023 39.2202 -0.0001 0.0274 -5074.4052 -2289.3998 -745.8714 124.9852 -0.0106 165.2421 -0.0068 -0.0982 0.0136 -1251.7694 -962.1703 -549.0782 -0.0124 0.0606 42.5527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.8089999999999 AuxInfo=1/0/N:16,11,12,13,14,15,1,2,3,4,5,6,10,7,9,8/E:(2,3)(5,6)(7,8,9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,14.2,15.2,16.2/rA:20ClClClClClClN2N2N2NC3C3C3CCCHHHH/rB:;;;;;;;;;s7s9;s7s8;s8s9s10;s1s2s3s11;s4s5s6s12;s10;s10;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.017275 0.000000 3.037109 3.017004 0.000000 5.840663 6.960291 4.981065 0.000000 6.962306 7.901397 6.962552 3.017641 0.000000 4.980430 6.959825 5.826190 3.036192 3.017391 0.000000 3.135585 4.077584 3.132463 3.135416 4.079899 3.131953 0.000000 5.151718 5.282573 5.152754 3.787148 2.931850 3.790862 2.418250 0.000000 3.788412 2.928469 3.792035 5.153475 5.286895 5.154280 2.420258 2.447997 0.000000 5.999284 5.019345 6.003979 5.985310 4.995903 5.990020 4.091032 2.340204 2.356741 0.000000 2.769144 2.818203 2.769659 4.367980 5.104133 4.365945 1.362310 2.724563 1.351336 3.547830 0.000000 4.371907 5.105181 4.370234 2.768142 2.816864 2.768627 1.366348 1.347786 2.728847 3.536739 2.293145 0.000000 4.850941 4.304916 4.854154 4.853350 4.312404 4.856487 2.733415 1.386393 1.382230 1.357719 2.298652 2.301606 0.000000 1.863447 1.847127 1.863140 5.283818 6.494611 5.279485 2.452979 4.259680 2.479826 4.835747 1.535720 3.689922 3.720669 0.000000 5.286086 6.494239 5.282338 1.863526 1.846322 1.863247 2.455208 2.479356 4.263031 4.819261 3.687917 1.534853 3.724813 4.906373 0.000000 6.381303 4.776860 6.387420 7.255786 6.462073 7.260214 5.061945 3.725562 2.831015 1.468576 4.180172 4.791340 2.490065 5.141236 6.178767 0.000000 6.795544 6.019577 6.799750 6.063306 4.619794 6.069315 4.617501 2.449931 3.258842 1.021988 4.319946 3.785185 2.021870 5.707537 4.828412 2.177664 0.000000 6.368266 4.361015 5.934621 7.294701 6.909316 7.660284 5.127701 4.113568 2.834097 2.129279 4.127249 5.034971 2.827401 4.903635 6.469307 1.103860 2.905535 0.000000 7.453750 5.826052 7.460389 8.033783 6.943814 8.038990 6.047081 4.435551 3.905368 2.099771 5.246582 5.625950 3.368242 6.242396 6.914589 1.101440 2.352912 1.798641 0.000000 5.926087 4.361680 6.372296 7.657234 6.908154 7.299386 5.127168 4.113478 2.833264 2.129219 4.126414 5.034762 2.827056 4.902490 6.469277 1.103846 2.905925 1.781759 1.798615 0.000000 0.3728606 0.1996587 0.1560528 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= 208 208 208 208 208 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 8256 NPrTT= 38568 LenC2= 6649 LenP2D= 19689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.95D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -3209.03222519044 -3208.94978026517 0.082444925264 -3209.14303028290 -0.193250017731 -3209.08796214177 0.055068141133 -3209.24950996844 -0.161547826674 -3209.26424750116 -0.014737532713 -3209.26667777305 -0.002430271891 -3209.26683120713 -0.000153434082 -3209.26684343116 -0.000012224031 -3209.26715293545 -0.000309504285 -3209.26715114111 0.000001794333 -3209.26715368026 -0.000002539149 -3209.26715367591 0.000000004349 -3209.26715377186 -0.000000095946 -3209.26715377574 -0.000000003883 -3209.26715377589 -0.000000000148 -3209.26715377599 -0.000000000096 -3209.26715377597 0.000000000018 -3209.26715378 18 3.200694902584e+03 -1.147597341074e+04 3.131253333178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905396. IVT= 161582 IEndB= 161582 NGot= 4160749568 MDV= 3885953221 LenX= 3885953221 LenY= 3885906124 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.80343824e-01 2.08172605e+00 5.48616703e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 17 17 17 7 7 7 7 6 6 6 6 6 6 1 1 1 1 -0.008946380 -0.013160632 -0.023059658 0.016743037 0.019189810 0.000322111 -0.008588924 -0.013372779 0.023117180 0.003698393 -0.015538220 0.023056286 -0.008770905 0.023729652 -0.000329976 0.003321989 -0.015598844 -0.023076467 -0.000485720 -0.015071056 -0.000004637 -0.021773317 -0.005953642 0.000018987 0.017420119 -0.012259027 -0.000044102 -0.022918252 -0.043408008 0.000018923 0.013035090 0.006231815 -0.000212551 -0.012692667 0.013805969 0.000185732 0.016031729 0.082160430 -0.000016702 0.016286777 -0.012888748 -0.000057755 -0.019704773 -0.006042772 0.000070476 0.016059863 0.008625885 -0.000058371 -0.008137867 0.000260953 -0.000005342 0.005761860 -0.003025057 0.003347238 -0.002066153 0.005324947 -0.000005906 0.005726102 -0.003010677 -0.003265464 0.082160430 0.016830492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3209.28756331378 -3209.28759473883 -0.000031425054 -3209.28758274885 0.000011989989 -3209.28760593743 -0.000023188585 -3209.28760886717 -0.000002929737 -3209.28760888143 -0.000000014261 -3209.28760889492 -0.000000013489 -3209.28760889556 -0.000000000640 -3209.28760889568 -0.000000000122 -3209.28760889570 -0.000000000024 -3209.28760890 10 3.199654602078e+03 -1.141248242790e+04 3.100365566464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905396. IVT= 161582 IEndB= 161582 NGot= 4160749568 MDV= 3885953221 LenX= 3885953221 LenY= 3885906124 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= 23436 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 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 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 -100.728331 -100.728003 -100.727290 -100.727289 -100.726983 -100.726977 -14.073491 -14.051029 -14.049038 -14.043058 -10.090684 -10.090474 -10.053579 -10.035696 -10.035614 -9.959620 -9.207038 -9.206718 -9.205839 -9.205826 -9.205531 -9.205517 -7.033986 -7.033676 -7.032731 -7.032726 -7.032417 -7.032415 -7.018696 -7.018369 -7.018188 -7.017856 -7.017571 -7.017567 -7.017260 -7.017255 -7.017118 -7.017115 -7.016820 -7.016811 -0.996577 -0.920951 -0.894026 -0.861818 -0.848618 -0.843038 -0.768963 -0.767637 -0.767489 -0.767246 -0.699831 -0.687010 -0.651093 -0.600734 -0.559399 -0.552854 -0.518381 -0.473127 -0.468070 -0.457905 -0.440055 -0.436790 -0.435015 -0.423199 -0.418130 -0.404431 -0.387028 -0.351473 -0.348856 -0.333848 -0.308755 -0.307556 -0.305157 -0.304700 -0.298265 -0.293511 -0.286328 -0.283103 -0.280465 -0.279931 -0.268813 -0.268184 -0.248796 -0.246698 -0.244546 -0.131304 -0.111641 -0.094437 -0.093686 -0.054078 -0.045378 -0.038600 -0.016589 0.032464 0.046856 0.068153 0.088285 0.112441 0.133034 0.140897 0.147945 0.153881 0.165883 0.188432 0.196636 0.231956 0.235368 0.244002 0.255098 0.270334 0.289674 0.299087 0.302286 0.308084 0.312763 0.320045 0.351307 0.363002 0.363257 0.367904 0.387172 0.422151 0.435401 0.438282 0.439298 0.452323 0.486853 0.511124 0.522766 0.523951 0.536557 0.552128 0.563282 0.569403 0.572116 0.597828 0.605421 0.624059 0.625847 0.634980 0.657209 0.666044 0.671344 0.687046 0.687464 0.705577 0.724809 0.728391 0.734037 0.745888 0.748459 0.752000 0.767841 0.780153 0.792164 0.811924 0.829915 0.839703 0.862758 0.917605 0.928182 0.937380 0.978387 0.986528 0.992817 1.034366 1.041972 1.066884 1.069752 1.119982 1.185239 1.197496 1.288097 1.381629 1.433613 1.462899 5.843075 5.848887 5.849606 5.850169 5.868492 5.874757 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74388 1.22395 0.97501 1.01098 1.09742 0.91106 1.80346 1.79554 1.78732 0.22707 0.22796 0.22882 0.93476 0.83072 0.72404 0.94017 0.80049 0.61878 0.74387 1.22396 0.97505 1.01052 1.09915 0.90204 1.78385 1.79954 1.80312 0.22911 0.22739 0.22711 0.67976 0.88457 0.93030 0.56918 0.84649 0.93534 0.74388 1.22395 0.97501 1.01098 1.09744 0.91101 1.80345 1.79543 1.78745 0.22706 0.22797 0.22880 0.93465 0.82926 0.72571 0.93972 0.79823 0.62104 0.74388 1.22395 0.97501 1.01099 1.09738 0.91103 1.80316 1.79583 1.78734 0.22715 0.22789 0.22882 0.93025 0.83507 0.72419 0.94422 0.79649 0.61880 0.74388 1.22396 0.97507 1.01049 1.09937 0.90190 1.79205 1.79134 1.80313 0.22818 0.22830 0.22710 0.78728 0.77725 0.93047 0.73051 0.68422 0.93460 0.74388 1.22395 0.97501 1.01098 1.09740 0.91098 1.80318 1.79567 1.78747 0.22714 0.22790 0.22880 0.93054 0.83305 0.72601 0.94432 0.79345 0.62129 1.15975 0.83024 0.89179 0.73541 0.91659 1.14140 0.87649 -0.16290 0.25864 0.27568 1.15974 0.83028 0.89051 0.73436 1.03550 1.02171 0.87609 0.11830 0.06850 0.28997 1.15973 0.83027 0.89042 0.73575 1.11667 0.94180 0.87826 0.23839 -0.06832 0.29696 1.15911 0.83121 0.82538 0.70076 0.98841 0.96294 1.16856 0.10821 0.12694 0.44623 1.17442 0.81415 0.78142 0.25801 0.88743 0.88486 0.76888 -0.07246 0.00083 0.20905 1.17442 0.81416 0.78073 0.25838 0.89179 0.87766 0.77182 -0.22002 0.15205 0.20942 1.17440 0.81425 0.78376 0.23986 0.87495 0.88016 0.78825 0.22615 0.01670 0.17831 1.17480 0.81363 0.69650 1.16470 0.81934 0.81665 0.75734 0.17768 0.18362 0.16853 1.17480 0.81364 0.69637 1.16500 0.85896 0.77771 0.75752 0.17403 0.18832 0.16894 1.17424 0.81442 0.73594 0.69283 0.78915 0.92638 0.97376 0.08648 0.17835 0.22696 0.48612 0.16640 0.50742 0.23240 0.51093 0.26653 0.50742 0.23235 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl Cl N N N N C C C C C C H H H H 0.118566 0.129646 0.118961 0.118569 0.130918 0.118958 0.076925 -0.024957 -0.019919 -0.317741 0.293415 0.289607 0.023225 -0.772788 -0.775289 -0.598527 0.347478 0.260181 0.222544 0.260228 0.00000 5.52410596e-01 2.35535444e+00 1.28946195e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4041 5.9867 0.0003 6.1492 -141.7378 -117.5412 -132.2102 5.5054 0.0032 0.0009 -11.2414 12.9552 -1.7138 5.5054 0.0032 0.0009 45.0252 245.6860 -0.0015 26.1491 68.8854 0.0014 10.3376 41.2986 -0.0120 0.0215 -5081.4644 -2378.0611 -790.9346 121.9828 -1.0006 170.9049 0.1175 -1.4592 0.2370 -1268.7277 -974.9750 -573.9321 0.0428 -0.2864 42.1392 0 -3209.2876089 8.417E-9 3.373E-4 -8.3577107,9.6318758,-1.2741651,4.0931172,0.0023456,0.0006478 C01 [X(C6H4Cl6N4)] 0.5524106 2.3553544 0.0001289 @ 0.000091418 0.000107673 0.000239597 -0.000312945 -0.000453699 -0.000006639 0.000091080 0.000098261 -0.000239706 -0.000051309 0.000141022 -0.000237716 0.000160287 -0.000544515 0.000006168 -0.000054736 0.000131920 0.000235739 0.000353422 -0.000697218 0.000004474 -0.000541296 -0.000627060 0.000026053 -0.000344043 0.000127164 -0.000030333 -0.000807657 -0.000408755 0.000008210 -0.000010128 0.000245217 0.000073152 -0.000252888 0.001148600 -0.000081298 0.000838097 -0.000160735 0.000004047 0.000388665 0.000310694 -0.000009412 -0.000216832 0.000408945 0.000013249 0.000846384 0.000324200 -0.000005242 0.000216209 0.000068500 0.000000180 -0.000152955 0.000010819 -0.000070196 -0.000090947 -0.000240898 0.000001300 -0.000149826 0.000009865 0.000068375 340.8089999999999 AuxInfo=1/0/N:16,11,12,13,14,15,1,2,3,4,5,6,10,7,9,8/E:(2,3)(5,6)(7,8,9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,14.2,15.2,16.2/rA:20ClClClClClClN2N2N2NC3C3C3CCCHHHH/rB:;;;;;;;;;s7s9;s7s8;s8s9s10;s1s2s3s11;s4s5s6s12;s10;s10;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000032673 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H4Cl6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.8089999999999 0 1 AuxInfo=1/0/N:16,11,12,13,14,15,1,2,3,4,5,6,10,7,9,8/E:(2,3)(5,6)(7,8,9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,14.2,15.2,16.2/rA:20ClClClClClClN2N2N2NC3C3C3CCCHHHH/rB:;;;;;;;;;s7s9;s7s8;s8s9s10;s1s2s3s11;s4s5s6s12;s10;s10;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21558.inp" -scrdir="/scratch/" chk=000032673-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 000032673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 2 2 2 2 0 0 0 0 0 0 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 (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| 0.001179 0.000332 0.024630 0.008350 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.119822e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.1747182218 216 472 216 85 85 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.8089999999999 AuxInfo=1/0/N:16,11,12,13,14,15,1,2,3,4,5,6,10,7,9,8/E:(2,3)(5,6)(7,8,9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,14.2,15.2,16.2/rA:20ClClClClClClN2N2N2NC3C3C3CCCHHHH/rB:;;;;;;;;;s7s9;s7s8;s8s9s10;s1s2s3s11;s4s5s6s12;s10;s10;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.017275 0.000000 3.037108 3.017003 0.000000 5.840662 6.960290 4.981065 0.000000 6.962305 7.901398 6.962552 3.017641 0.000000 4.980429 6.959825 5.826190 3.036192 3.017391 0.000000 3.135585 4.077584 3.132463 3.135415 4.079898 3.131953 0.000000 5.151717 5.282573 5.152753 3.787148 2.931851 3.790862 2.418249 0.000000 3.788412 2.928470 3.792035 5.153475 5.286895 5.154280 2.420258 2.447996 0.000000 5.999283 5.019345 6.003980 5.985311 4.995903 5.990020 4.091032 2.340203 2.356741 0.000000 2.769144 2.818203 2.769659 4.367980 5.104133 4.365945 1.362311 2.724562 1.351336 3.547831 0.000000 4.371906 5.105181 4.370234 2.768142 2.816865 2.768627 1.366347 1.347786 2.728846 3.536739 2.293145 0.000000 4.850941 4.304917 4.854154 4.853350 4.312404 4.856487 2.733415 1.386392 1.382230 1.357719 2.298653 2.301606 0.000000 1.863446 1.847128 1.863140 5.283818 6.494611 5.279484 2.452979 4.259679 2.479827 4.835747 1.535720 3.689922 3.720669 0.000000 5.286085 6.494239 5.282339 1.863526 1.846322 1.863246 2.455208 2.479356 4.263031 4.819261 3.687917 1.534853 3.724813 4.906373 0.000000 6.381303 4.776859 6.387419 7.255786 6.462073 7.260214 5.061945 3.725562 2.831014 1.468577 4.180172 4.791340 2.490065 5.141236 6.178767 0.000000 6.795543 6.019577 6.799750 6.063306 4.619794 6.069314 4.617501 2.449931 3.258842 1.021987 4.319946 3.785185 2.021869 5.707537 4.828412 2.177665 0.000000 6.368266 4.361015 5.934621 7.294701 6.909316 7.660283 5.127700 4.113568 2.834096 2.129279 4.127248 5.034970 2.827401 4.903635 6.469307 1.103860 2.905535 0.000000 7.453749 5.826052 7.460389 8.033783 6.943814 8.038989 6.047080 4.435551 3.905367 2.099771 5.246582 5.625950 3.368242 6.242396 6.914589 1.101441 2.352912 1.798641 0.000000 5.926086 4.361680 6.372295 7.657234 6.908154 7.299386 5.127168 4.113478 2.833264 2.129219 4.126414 5.034762 2.827056 4.902490 6.469278 1.103846 2.905925 1.781760 1.798615 0.000000 C6H4Cl6N4 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 0 340.8089999999999 AuxInfo=1/0/N:16,11,12,13,14,15,1,2,3,4,5,6,10,7,9,8/E:(2,3)(5,6)(7,8,9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,14.2,15.2,16.2/rA:20ClClClClClClN2N2N2NC3C3C3CCCHHHH/rB:;;;;;;;;;s7s9;s7s8;s8s9s10;s1s2s3s11;s4s5s6s12;s10;s10;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.3728607 0.1996587 0.1560528 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= 8256 NPrTT= 38568 LenC2= 6649 LenP2D= 19689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.95D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -3209.05095613497 -3208.81914950956 0.231806625413 -3209.22558437101 -0.406434861451 -3209.22228465683 0.003299714177 -3209.28130545613 -0.059020799303 -3209.28606311126 -0.004757655130 -3209.28726663311 -0.001203521850 -3209.28743688254 -0.000170249423 -3209.28745263148 -0.000015748945 -3209.28745468504 -0.000002053563 -3209.28764097197 -0.000186286929 -3209.28764091245 0.000000059522 -3209.28764058086 0.000000331592 -3209.28764147425 -0.000000893395 -3209.28764149991 -0.000000025655 -3209.28764150147 -0.000000001563 -3209.28764150160 -0.000000000126 -3209.28764150165 -0.000000000049 -3209.28764150161 0.000000000036 -3209.28764150 19 3.199654757831e+03 -1.141248321156e+04 3.100366094010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905308. IVT= 161494 IEndB= 161494 NGot= 939524096 MDV= 664727837 LenX= 664727837 LenY= 664680740 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= 23436 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279750292. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.77D-14 1.59D-09 XBig12= 4.18D+02 1.27D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.77D-14 1.59D-09 XBig12= 2.00D+02 3.51D+00. 60 vectors produced by pass 2 Test12= 1.77D-14 1.59D-09 XBig12= 1.48D+00 1.66D-01. 60 vectors produced by pass 3 Test12= 1.77D-14 1.59D-09 XBig12= 5.08D-03 5.86D-03. 57 vectors produced by pass 4 Test12= 1.77D-14 1.59D-09 XBig12= 5.66D-06 3.22D-04. 24 vectors produced by pass 5 Test12= 1.77D-14 1.59D-09 XBig12= 1.17D-09 3.13D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.59D-09 XBig12= 4.02D-13 1.32D-07. 1 vectors produced by pass 7 Test12= 1.77D-14 1.59D-09 XBig12= 4.43D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.294 8.002 183.312 0.002 -0.002 117.473 272.653 14.537 377.472 0.004 -0.012 233.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1135.500S 2017-04-30T20:04:04.000+02:00 -100.72833 -100.72800 -100.72728 -100.72728 -100.72698 -100.72698 -14.07349 -14.05103 -14.04903 -14.04305 -10.09068 -10.09047 -10.05358 -10.03568 -10.03561 -9.95962 -9.20704 -9.20671 -9.20583 -9.20582 -9.20553 -9.20552 -7.03399 -7.03367 -7.03273 -7.03272 -7.03242 -7.03242 -7.01869 -7.01836 -7.01818 -7.01785 -7.01756 -7.01756 -7.01726 -7.01725 -7.01711 -7.01711 -7.01682 -7.01681 -0.99658 -0.92095 -0.89402 -0.86182 -0.84862 -0.84303 -0.76896 -0.76764 -0.76749 -0.76724 -0.69983 -0.68701 -0.65109 -0.60073 -0.55940 -0.55285 -0.51838 -0.47312 -0.46807 -0.45790 -0.44005 -0.43679 -0.43501 -0.42320 -0.41813 -0.40443 -0.38703 -0.35147 -0.34885 -0.33385 -0.30875 -0.30755 -0.30515 -0.30470 -0.29826 -0.29351 -0.28633 -0.28310 -0.28046 -0.27993 -0.26881 -0.26819 -0.24879 -0.24669 -0.24454 -0.13130 -0.11164 -0.09443 -0.09368 -0.05407 -0.04537 -0.03860 -0.01659 0.03247 0.04689 0.06815 0.08830 0.11245 0.13304 0.14090 0.14804 0.15391 0.16591 0.18844 0.19672 0.23196 0.23550 0.24402 0.25510 0.27034 0.28968 0.29911 0.30229 0.30809 0.31278 0.32006 0.35130 0.36302 0.36326 0.36790 0.38719 0.42215 0.43539 0.43828 0.43927 0.45239 0.48688 0.51113 0.52278 0.52394 0.53655 0.55211 0.56328 0.56939 0.57211 0.59783 0.60542 0.62407 0.62591 0.63500 0.65721 0.66604 0.67133 0.68701 0.68744 0.70556 0.72479 0.72837 0.73403 0.74587 0.74845 0.75198 0.76782 0.78015 0.79215 0.81189 0.82991 0.83970 0.86276 0.91761 0.92818 0.93742 0.97838 0.98657 0.99283 1.03437 1.04197 1.06690 1.06983 1.12001 1.18524 1.19749 1.28814 1.38171 1.43363 1.46291 5.84302 5.84886 5.84955 5.85015 5.86850 5.87475 5.87788 5.88144 5.88465 5.88471 5.89185 5.89262 5.89280 5.89579 5.89610 5.90000 5.90540 5.90645 8.56418 8.65051 8.66833 8.69824 8.72297 8.75044 22.35459 22.40424 22.41045 22.50012 22.51455 22.52184 31.42383 31.45934 31.50668 31.52611 217.43786 217.53541 217.54577 217.57582 217.60635 217.63844 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 Cl Cl Cl Cl Cl Cl N N N N C C C C C C H H H H 0.118576 0.129626 0.118971 0.118556 0.130965 0.118946 0.076806 -0.025079 -0.019981 -0.317758 0.293632 0.289740 0.023188 -0.772823 -0.775277 -0.598500 0.347476 0.260174 0.222542 0.260220 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 Cl Cl Cl Cl Cl Cl N N N N C C C C C C 0.118576 0.129626 0.118971 0.118556 0.130965 0.118946 0.076806 -0.025079 -0.019981 0.029718 0.293632 0.289740 0.023188 -0.772823 -0.775277 0.144436 0.00000 3.27449295e-01 2.39703939e+00 1.01085757e-04 1.63293911e+02 8.00191212e+00 1.83312369e+02 1.99953549e-03 -2.30951299e-03 1.17472976e+02 -11.1902 -8.8919 -5.2917 0.0025 0.0030 0.0031 5.6227 6.0753 30.1151 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 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 -9.2940 -3.2795 29.7716 58.2520 79.6686 94.9599 120.8948 124.7952 157.6593 179.7252 199.5997 208.6774 221.4064 234.6313 251.3525 254.6879 279.9354 309.8135 310.9235 362.8262 378.0340 410.9908 505.9925 595.4786 606.9376 611.3769 653.2220 660.6544 732.9656 754.1499 768.7135 770.4640 784.5887 837.9393 896.8811 961.2642 1002.1490 1099.7131 1124.4073 1147.5948 1202.2004 1297.8820 1318.5208 1382.0076 1436.3790 1460.6473 1467.7096 1483.9389 1497.9441 1595.9683 3000.1954 3084.2275 3120.4131 3561.7310 32.1166 9.0750 1.0616 14.0532 24.7561 6.8779 4.6287 7.0122 15.2134 33.0619 8.3331 14.5332 17.6643 7.9592 20.8875 7.6723 22.1892 19.0778 16.1577 14.0347 26.6869 12.3926 7.9548 1.2316 10.8800 6.2513 9.0221 12.8964 10.0608 10.8262 11.9425 11.9570 9.3078 12.2909 13.3211 6.0666 6.7867 2.8181 1.2884 3.6588 3.4609 8.6924 6.7093 3.0361 1.4118 1.0387 2.7090 1.3265 2.4459 5.4892 1.0344 1.1014 1.1019 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