Gaussian 09 GINC-KIMIK2030 CBGUSER 000142404 EM64L-G09RevD.01 17-Jul-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 221.61979999999988 0 1 AuxInfo=1/0/N:13,12,11,8,14,10,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.2,14.1/rA:22ClS1OON2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;;;;s3;s4;s6s7;s5s6;s1s7;s9s10;s3;s4;s2s5;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11565.inp" -scrdir="/scratch/" chk=000142404.chk nprocshared=4 mem=7GB #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 000142404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 13 10 14 6 12 7 13 9 14 8 9 8 10 15 11 11 16 17 18 19 20 21 22 1.7251 1.5942 1.3627 1.4261 1.363 1.4259 1.4 1.1797 1.3949 1.3949 1.3949 1.3949 1.0784 1.3949 1.3948 1.088 1.0956 1.0953 1.0955 1.0955 1.0956 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 3 3 8 4 4 8 6 6 7 5 5 6 1 1 7 9 9 10 3 3 3 17 17 18 4 4 4 20 20 21 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 14 8 9 9 8 10 10 7 15 15 6 11 11 7 11 11 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.0092 116.9987 113.2096 119.2324 120.7762 119.9913 118.7515 121.2533 119.9951 120.0069 119.8071 120.1861 120.5464 119.4518 120.0018 120.9472 119.051 120.0019 120.003 119.8104 120.1864 111.7804 106.9074 111.7945 106.5458 112.7899 106.5565 111.8461 111.8431 106.8653 112.883 106.4546 106.4567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 2 2 14 14 5 5 17 17 -1 -2 180.7146 estimate D2E/DX2|estimate D2E/DX2 180.8765 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 12 12 6 6 6 13 13 7 7 7 14 14 3 3 9 9 3 3 8 8 4 4 10 10 4 4 8 8 5 5 6 6 1 1 7 7 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 12 12 12 7 7 13 13 13 9 9 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 8 9 17 18 19 8 10 20 21 22 6 11 7 15 7 15 5 11 5 11 6 15 6 15 1 11 1 11 10 16 10 16 9 16 9 16 0.0562 -179.9981 -63.7973 179.9722 63.7211 -0.0552 179.9939 63.9032 -63.8339 -179.9658 -90.031 89.9981 179.946 -0.0267 -0.0001 -179.9729 0.084 -179.9452 -179.9706 0.0001 -179.9427 0.03 0.0088 179.9815 -0.0421 179.9328 -179.9924 -0.0175 179.9622 0.1255 -0.0088 -179.8455 179.9929 -0.171 0.0175 179.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29236 LenC2= 5267 LenP2D= 17414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.47D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01313 0.01349 0.01372 0.02125 0.02148 0.02156 0.02157 0.02157 0.02159 0.02163 0.02166 0.02179 0.02181 0.02217 0.04186 0.06381 0.09535 0.10057 0.10745 0.10753 0.12515 0.14022 0.15497 0.16000 0.16001 0.16002 0.16003 0.16012 0.16035 0.21003 0.23015 0.24334 0.24625 0.25019 0.25026 0.25253 0.25882 0.28394 0.33043 0.33928 0.34178 0.34181 0.34184 0.34208 0.34301 0.35070 0.36660 0.38433 0.41556 0.42804 0.44054 0.45940 0.46340 0.46728 0.47618 0.51817 0.52444 0.55401 0.60738 1.19588 RFO step: Lambda=-2.86062446D-07. 1 2 3 0.00066093 0.00000544 0.00000000 0.00000229 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.42279 3.08253 2.63333 2.77022 2.63059 2.77060 2.59208 2.27908 2.66977 2.70424 2.68214 2.68260 2.06357 2.68118 2.64594 2.06526 2.09212 2.07708 2.09211 2.09214 2.09219 2.07708 2.06093 2.05966 3.11997 2.17537 2.01075 2.09707 2.16830 2.04032 2.07456 2.10372 2.09076 2.08871 2.09642 2.11179 2.07498 2.08891 2.08243 2.11184 2.10420 2.08076 2.09822 1.94027 1.83100 1.94012 1.91495 1.92061 1.91496 1.94095 1.94105 1.82951 1.92088 1.91479 1.91464 3.14810 3.14563 0.00174 -3.14046 -1.07382 3.14073 1.07217 0.00119 -3.14040 1.07109 -1.07639 3.13901 -1.19556 1.94722 3.14117 -0.00006 0.00022 -3.14102 0.00062 3.14105 -3.14155 -0.00112 -3.14098 0.00025 0.00061 -3.14134 -0.00049 3.14107 3.14111 -0.00052 -3.14156 -0.00025 0.00121 -3.14066 3.14116 -0.00015 -0.00039 3.14148 0.00011 -0.00001 0.00006 0.00007 0.00014 0.00000 0.00022 0.00020 0.00002 0.00002 -0.00005 -0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00005 -0.00005 0.00002 0.00006 -0.00005 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00015 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 0.00002 0.00002 0.00008 0.00001 -0.00007 0.00009 0.00000 0.00004 -0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00006 0.00002 0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00006 0.00003 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00003 0.00000 0.00007 -0.00016 0.00007 0.00003 0.00002 0.00001 -0.00017 0.00006 0.00006 0.00011 -0.00015 -0.00003 -0.00001 0.00016 0.00006 -0.00004 -0.00002 -0.00001 -0.00013 0.00005 -0.00004 0.00000 0.00019 -0.00002 0.00001 -0.00004 -0.00001 0.00021 0.00002 0.00023 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00004 0.00002 -0.00020 -0.00020 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00022 -0.00004 0.00010 0.00010 0.00023 -0.00007 0.00033 0.00010 0.00004 0.00001 -0.00013 -0.00006 -0.00004 0.00006 -0.00012 0.00002 0.00004 -0.00008 0.00004 0.00006 0.00006 -0.00005 0.00025 -0.00025 0.00027 0.00021 -0.00017 -0.00004 -0.00004 -0.00006 0.00011 -0.00006 0.00018 -0.00012 -0.00005 0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00005 -0.00006 0.00011 0.00003 -0.00008 0.00006 0.00010 -0.00019 0.00010 0.00011 0.00006 -0.00008 -0.00027 0.00007 0.00013 -0.00109 0.00054 -0.00023 -0.00015 0.00048 0.00040 0.00029 0.00011 -0.00008 -0.00004 0.00019 0.00005 0.00161 0.00142 -0.00006 -0.00015 -0.00014 -0.00023 -0.00006 0.00013 0.00002 0.00020 -0.00023 -0.00015 -0.00005 0.00004 0.00027 0.00035 0.00010 0.00018 0.00011 0.00002 -0.00008 -0.00017 -0.00003 0.00006 -0.00011 -0.00002 0.00030 -0.00001 0.00011 0.00011 0.00032 -0.00006 0.00026 0.00020 0.00005 0.00004 -0.00016 -0.00002 -0.00003 0.00005 -0.00013 0.00001 0.00006 -0.00011 0.00006 0.00008 0.00008 -0.00008 0.00019 -0.00023 0.00030 0.00024 -0.00017 -0.00007 -0.00001 -0.00013 0.00013 -0.00007 0.00021 -0.00015 -0.00008 -0.00001 0.00009 -0.00006 0.00006 0.00000 -0.00009 -0.00005 0.00014 0.00004 -0.00005 0.00006 0.00017 -0.00036 0.00017 0.00014 0.00008 -0.00007 -0.00044 0.00013 0.00019 -0.00099 0.00040 -0.00026 -0.00016 0.00064 0.00045 0.00025 0.00008 -0.00009 -0.00017 0.00024 0.00001 0.00160 0.00161 -0.00008 -0.00014 -0.00018 -0.00024 0.00015 0.00015 0.00025 0.00024 -0.00021 -0.00016 -0.00004 0.00002 0.00030 0.00036 0.00014 0.00020 -0.00009 -0.00018 -0.00009 -0.00018 -0.00007 0.00002 -0.00013 -0.00004 3.42310 3.08252 2.63344 2.77034 2.63090 2.77053 2.59234 2.27927 2.66981 2.70428 2.68198 2.68259 2.06354 2.68123 2.64581 2.06527 2.09217 2.07698 2.09217 2.09223 2.09228 2.07700 2.06112 2.05943 3.12028 2.17561 2.01058 2.09700 2.16830 2.04019 2.07469 2.10365 2.09097 2.08856 2.09633 2.11178 2.07507 2.08885 2.08249 2.11185 2.10411 2.08071 2.09836 1.94031 1.83095 1.94018 1.91512 1.92025 1.91512 1.94109 1.94113 1.82943 1.92045 1.91492 1.91483 3.14712 3.14602 0.00149 -3.14062 -1.07318 3.14119 1.07243 0.00127 -3.14049 1.07092 -1.07616 3.13902 -1.19395 1.94883 3.14109 -0.00020 0.00004 -3.14125 0.00078 3.14120 -3.14130 -0.00088 -3.14120 0.00009 0.00057 -3.14133 -0.00019 3.14142 3.14125 -0.00033 3.14154 -0.00043 0.00112 -3.14084 3.14109 -0.00013 -0.00052 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000044 0.002979 0.000666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.944411e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 13 10 14 6 12 7 13 9 14 8 9 8 10 15 11 11 16 17 18 19 20 21 22 1.8113 1.6312 1.3935 1.4659 1.392 1.4661 1.3717 1.206 1.4128 1.431 1.4193 1.4196 1.092 1.4188 1.4002 1.0929 1.1071 1.0991 1.1071 1.1071 1.1071 1.0991 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 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 6 7 9 3 3 8 4 4 8 6 6 7 5 5 6 1 1 7 9 9 10 3 3 3 17 17 18 4 4 4 20 20 21 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 14 8 9 9 8 10 10 7 15 15 6 11 11 7 11 11 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 118.0824 118.0099 178.7614 124.6395 115.2075 120.153 124.2347 116.9018 118.8634 120.5342 119.7916 119.6743 120.1158 120.9964 118.8878 119.6858 119.3144 120.9997 120.5619 119.2189 120.2192 111.1692 104.9086 111.1608 109.7186 110.0428 109.7189 111.2082 111.2137 104.8229 110.0584 109.7096 109.7006 -DE/DX = 0.0001|-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 A34 2 14 5 17 -1 180.3731 -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 D34 D35 12 12 6 6 6 13 13 7 7 7 14 14 3 3 9 9 3 3 8 8 4 4 10 10 4 4 8 8 5 5 6 6 1 1 7 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 6 6 12 12 12 7 7 13 13 13 9 9 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 8 9 17 18 19 8 10 20 21 22 6 11 7 15 7 15 5 11 5 11 6 15 6 15 1 11 1 11 10 16 10 16 9 16 9 0.0999 -179.9351 -61.5254 179.9509 61.4309 0.0681 -179.9318 61.3692 -61.6728 179.8521 -68.5004 111.5677 179.9758 -0.0036 0.0125 -179.9669 0.0357 179.969 -179.9976 -0.0643 -179.9651 0.0143 0.0348 -179.9858 -0.0279 179.9699 179.9722 -0.0301 180.0021 -0.014 0.0694 -179.9467 179.9752 -0.0085 -0.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.61979999999988 AuxInfo=1/0/N:13,12,11,8,14,10,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.2,14.1/rA:22ClS1OON2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;;;;s3;s4;s6s7;s5s6;s1s7;s9s10;s3;s4;s2s5;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.587452 0.000000 5.877374 4.338210 0.000000 3.005635 7.139964 4.752192 0.000000 5.104079 2.773821 2.803887 5.552560 0.000000 4.514735 4.280058 1.362666 3.650504 2.427074 0.000000 2.719632 5.886303 3.654048 1.363033 4.189706 2.416104 0.000000 4.012387 5.407991 2.378905 2.373298 3.699634 1.394917 1.394862 0.000000 3.995159 3.576785 2.397446 4.152566 1.399997 1.394884 2.789752 2.415933 0.000000 1.725084 5.396580 4.152380 2.403401 3.690843 2.789797 1.394868 2.415918 2.415942 0.000000 2.694087 4.265588 3.666099 3.669983 2.413708 2.416013 2.415933 2.789628 1.394862 1.394785 0.000000 6.641419 5.536137 1.426148 4.868205 4.228693 2.378204 4.086423 2.692071 3.676515 4.955710 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22405 0.97443 1.00970 1.09002 0.91737 1.79771 1.78845 1.80260 0.22720 0.22804 0.22754 0.86516 0.74691 0.91956 0.82023 0.63535 0.96118 0.74107 1.22731 0.97805 1.00773 1.09882 0.81249 1.79689 1.80563 1.79336 0.21172 0.20978 0.21255 0.67158 0.79048 0.62448 0.57100 0.83266 0.42986 1.13220 0.85947 0.93933 0.88265 1.19969 0.96866 1.30555 0.36159 0.11206 0.45698 1.13221 0.85945 0.94059 0.88177 1.06804 1.10792 1.29554 0.23953 0.24215 0.45045 1.15944 0.83061 0.87030 0.67319 0.95453 1.02601 1.06283 -0.10509 0.25464 0.14916 1.17431 0.81380 0.77164 0.28553 0.90401 0.83430 0.84816 0.08504 -0.10571 0.18191 1.17433 0.81386 0.77290 0.24186 0.78593 0.95940 0.83649 0.01979 -0.27099 0.15650 1.17416 0.81403 0.74141 0.51724 0.91101 0.93894 0.85161 0.12817 0.13894 0.32537 1.17420 0.81397 0.75262 0.37671 0.81456 0.94790 0.87976 -0.15569 -0.11371 0.21572 1.17424 0.81396 0.73427 0.68879 0.90767 0.83359 0.89445 0.09839 -0.03698 0.25821 1.17431 0.81400 0.74926 0.52522 0.90292 0.94060 0.80066 0.05882 0.16074 0.22143 1.17427 0.81428 0.74799 0.68470 0.93557 0.76817 0.96622 0.20027 0.10322 0.17153 1.17427 0.81429 0.74821 0.68418 0.95299 0.75030 0.96680 0.22708 0.07698 0.17359 1.17459 0.81378 0.80777 0.60046 0.84294 0.82074 0.89565 0.12848 0.20339 0.20061 0.51997 0.20081 0.51082 0.21168 0.51615 0.26026 0.51512 0.22386 0.51609 0.26010 0.51629 0.26021 0.51624 0.26025 0.51526 0.22282 -2.5470 -4.7281 0.5566 5.3992 -100.2414 -83.5253 -97.4699 10.8050 -1.7641 -2.6733 -6.4959 10.2202 -3.7243 10.8050 -1.7641 -2.6733 -73.1900 -97.6677 -29.0379 -9.8979 -49.7929 -7.6527 -14.7090 -21.6373 -12.5520 1.0254 -3232.2820 -1542.9080 -334.0308 119.3322 -159.1100 17.8010 -19.8347 -108.2959 -13.4961 -816.2872 -603.4960 -340.6180 -22.8488 -47.2654 15.3092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.61979999999988 AuxInfo=1/0/N:13,12,11,8,14,10,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.2,14.1/rA:22ClS1OON2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;;;;s3;s4;s6s7;s5s6;s1s7;s9s10;s3;s4;s2s5;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.757786 0.000000 6.023540 4.765348 0.000000 2.965102 8.450883 4.966481 0.000000 5.204692 2.837224 2.713762 5.614015 0.000000 4.633728 5.076591 1.393497 3.759507 2.428798 0.000000 2.800470 7.061282 3.764748 1.392047 4.224381 2.459252 0.000000 4.116232 6.456772 2.485124 2.485027 3.715077 1.412779 1.419327 0.000000 4.110506 4.208740 2.385005 4.242495 1.371670 1.431022 2.852728 2.464717 0.000000 1.811265 6.455548 4.212915 2.396084 3.704151 2.822477 1.419573 2.444361 2.448215 0.000000 2.779298 5.090088 3.689050 3.692878 2.428784 2.454095 2.454196 2.826176 1.418818 1.400171 0.000000 6.908086 6.048493 1.465940 5.236795 4.179453 2.452358 4.308583 2.889586 3.735073 5.127790 4.905236 0.000000 4.422748 9.293216 5.228059 1.466136 6.490721 4.294148 2.450364 2.881611 5.147734 3.737580 4.903861 5.079865 0.000000 6.261800 1.631205 3.449758 6.819837 1.206037 3.516991 5.430163 4.866094 2.577556 4.862572 3.527979 4.857722 7.678214 0.000000 4.977748 7.216424 2.754596 2.750517 4.597746 2.172882 2.177512 1.091996 3.453344 3.435403 3.918172 2.561864 2.548223 5.683757 0.000000 2.907217 4.906448 4.556132 4.562272 2.667947 3.443645 3.443898 3.919065 2.172857 2.166852 1.092890 5.866144 5.867515 3.517753 5.011061 0.000000 6.900062 6.682323 2.132326 5.009395 4.701302 2.779589 4.235550 2.881708 4.108400 5.185455 5.138149 1.107100 4.710327 5.448418 2.365420 6.138019 0.000000 7.901474 5.948232 2.046018 6.334015 4.572530 3.321740 5.372548 3.958637 4.430184 6.100922 5.720323 1.099145 6.157493 5.005838 3.656361 6.602034 1.804143 0.000000 6.898697 6.694244 2.132220 5.009651 4.699842 2.778799 4.235159 2.881594 4.107192 5.184248 5.136530 1.107097 4.712205 5.454927 2.366592 6.136056 1.814239 1.804144 0.000000 4.969464 9.219737 4.996695 2.132991 6.486396 4.216994 2.777123 2.870980 5.198287 4.103528 5.132148 4.707862 1.107114 7.637689 2.350413 6.134124 4.124105 5.748558 4.507499 0.000000 4.970117 9.234251 5.001046 2.133080 6.490824 4.221031 2.779347 2.874330 5.202446 4.105704 5.135281 4.710998 1.107140 7.648022 2.353448 6.137049 4.507873 5.751783 4.128747 1.814458 0.000000 4.734944 10.306760 6.325518 2.045046 7.484548 5.359199 3.319090 3.951360 6.123913 4.440883 5.721779 6.156575 1.099143 8.682551 3.642379 6.607298 5.749358 7.224790 5.751948 1.804053 1.803974 0.000000 0.7765986 0.2818105 0.2073434 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5886 NPrTT= 29236 LenC2= 5162 LenP2D= 16953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.07D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1409.93952642452 -1409.88556862574 0.053957798787 -1409.99925952083 -0.113690895095 -1409.84166521251 0.157594308320 -1410.10890483352 -0.267239621006 -1410.11729220740 -0.008387373882 -1410.12012014509 -0.002827937694 -1410.12027145342 -0.000151308328 -1410.12028264541 -0.000011191984 -1410.12028407075 -0.000001425341 -1410.12040251705 -0.000118446308 -1410.12040276007 -0.000000243019 -1410.12040244538 0.000000314695 -1410.12040282330 -0.000000377927 -1410.12040285292 -0.000000029615 -1410.12040285343 -0.000000000514 -1410.12040285354 -0.000000000110 -1410.12040285348 0.000000000061 -1410.12040285353 -0.000000000045 -1410.12040285 19 1.406514834987e+03 -5.419642466168e+03 1.557289827306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00205481e+00 -1.86017080e+00 2.19000144e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.025002333 0.033409207 0.002331891 0.011990287 0.002344659 0.013490754 0.033406187 -0.001483567 -0.006545993 -0.022219357 0.024843400 0.002391063 -0.042984118 -0.010827476 -0.075257108 -0.019535436 -0.005903450 0.002692905 0.003818237 -0.015334842 0.000534722 0.004991487 0.005520598 -0.001302658 -0.032067037 0.000465616 -0.020995408 0.013680932 -0.010690934 -0.001318786 -0.001693724 0.001116349 -0.000578237 0.008225044 -0.021297511 0.000256048 -0.021411649 -0.007246447 0.005042922 0.092969690 0.013740749 0.078267301 -0.002140187 -0.003639861 0.000859735 0.001415253 0.002989839 -0.001294189 -0.007375299 0.000475589 0.005482843 0.006217923 -0.000385487 -0.001268210 -0.008981609 -0.000067187 -0.002146591 0.006339393 -0.006106816 0.003263089 0.004720720 -0.006709982 -0.004384127 -0.004364403 0.004787555 0.000478033 0.092969690 0.021660611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1410.17567483614 -1410.17571306947 -0.000038233330 -1410.17570967276 0.000003396712 -1410.17571382407 -0.000004151309 -1410.17583129498 -0.000117470915 -1410.17583079145 0.000000503531 -1410.17583146262 -0.000000671165 -1410.17583163197 -0.000000169353 -1410.17583167689 -0.000000044918 -1410.17583167734 -0.000000000451 -1410.17583167739 -0.000000000052 -1410.17583167739 0.000000000001 -1410.17583167740 -0.000000000005 -1410.17583168 13 1.405304889296e+03 -5.328164684315e+03 1.512363140415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.706643 -88.075693 -18.817842 -18.817329 -14.048473 -9.997479 -9.996759 -9.995409 -9.981876 -9.973441 -9.971345 -9.971171 -9.936616 -9.935511 -9.185477 -7.677263 -7.011686 -6.997382 -6.996815 -5.701219 -5.690655 -5.690429 -0.997471 -0.995438 -0.898254 -0.819532 -0.777015 -0.736806 -0.701798 -0.698922 -0.675919 -0.652960 -0.600996 -0.574960 -0.524889 -0.504926 -0.489134 -0.457388 -0.439405 -0.432621 -0.427922 -0.411817 -0.400477 -0.398742 -0.392999 -0.382409 -0.370357 -0.363832 -0.341264 -0.328385 -0.316818 -0.301535 -0.300987 -0.272859 -0.268933 -0.242040 -0.223037 -0.217043 -0.188508 -0.072338 -0.051981 -0.031325 -0.017687 0.010561 0.018681 0.029152 0.047058 0.067510 0.077916 0.094118 0.099208 0.122691 0.137487 0.144493 0.153711 0.155851 0.163093 0.166893 0.178832 0.208479 0.217389 0.218754 0.229031 0.238187 0.241300 0.249623 0.269673 0.271067 0.288522 0.290141 0.294112 0.305601 0.334622 0.335327 0.347953 0.359025 0.363349 0.375371 0.381544 0.383947 0.391497 0.404948 0.414630 0.433045 0.442226 0.478745 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97474 1.00996 1.09200 0.92191 1.79662 1.78808 1.80266 0.22761 0.22843 0.22780 0.84736 0.73734 0.91711 0.82963 0.67203 0.97602 0.74107 1.22731 0.97814 1.00783 1.09698 0.81511 1.78796 1.80375 1.80343 0.21368 0.21039 0.21054 0.55405 0.76142 0.75577 0.27048 0.82069 0.81837 1.13232 0.85936 0.94621 0.89918 1.16460 0.95956 1.30721 0.36164 0.13622 0.47215 1.13233 0.85934 0.94776 0.89867 1.01553 1.10858 1.30486 0.22145 0.27488 0.47047 1.15901 0.83125 0.83586 0.50287 1.01264 1.08095 1.04613 -0.46547 0.32260 0.32434 1.17442 0.81386 0.77306 0.33235 0.88695 0.82713 0.82496 0.08938 -0.07474 0.19446 1.17441 0.81393 0.77174 0.29758 0.77327 0.94220 0.82528 -0.00291 -0.23534 0.18285 1.17421 0.81412 0.73819 0.52736 0.89650 0.92582 0.84859 0.06709 0.13171 0.32576 1.17420 0.81419 0.75212 0.28443 0.80843 0.93315 0.89212 -0.09066 -0.17563 0.21502 1.17437 0.81398 0.73231 0.71729 0.88933 0.80464 0.87539 0.06122 -0.04963 0.26207 1.17435 0.81403 0.75259 0.53902 0.90341 0.94028 0.78217 0.06550 0.16512 0.22609 1.17435 0.81430 0.74892 0.69206 0.95317 0.71625 0.96607 0.21134 0.07775 0.17899 1.17435 0.81431 0.74911 0.69182 0.91881 0.75141 0.96548 0.20105 0.08910 0.17909 1.17451 0.81434 0.79589 0.78537 0.99201 0.76402 0.79649 0.23354 0.21509 0.21500 0.51347 0.22194 0.50798 0.20950 0.51134 0.26521 0.51159 0.23085 0.51133 0.26515 0.51134 0.26526 0.51133 0.26521 0.51171 0.23112 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 Cl S O O N C C C C C C C C C H H H H H H H H -0.017170 0.123022 -0.238453 -0.233859 0.349813 0.158186 0.456994 -0.449343 0.392637 -0.280978 -0.362547 -0.533209 -0.534513 -0.786256 0.264589 0.282527 0.223450 0.257558 0.223523 0.223402 0.223463 0.257166 0.00000 -1.75206363e+00 -2.13394732e+00 1.79444586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4533 -5.4240 0.4561 7.0327 -109.0246 -82.5961 -96.9974 9.3882 0.0573 -1.2107 -12.8186 13.6099 -0.7913 9.3882 0.0573 -1.2107 -188.4862 -104.0020 1.9876 -17.8835 -67.5100 8.7778 -22.2296 -22.0703 2.1349 2.3744 -4690.4749 -1557.0758 -130.2728 85.1750 111.7993 0.4671 24.4244 112.6199 30.6832 -1030.1940 -786.7329 -311.4860 5.2793 37.3854 11.2370 0 -1410.1758317 3.481E-9 2.566E-4 -9.5303229,10.1186636,-0.5883407,6.979915,0.0426234,-0.9000908 C01 [X(C9H8Cl1N1O2S1)] -1.7520636 -2.1339473 0.1794446 @ -0.000067527 0.000086436 0.000005483 -0.000002096 -0.000049125 0.000000293 0.000067294 0.000032337 -0.000015740 -0.000163327 0.000039892 -0.000000275 -0.000090329 0.001555243 0.000582770 -0.000058347 0.000019433 0.000023290 0.000189278 -0.000045024 0.000002522 -0.000039452 0.000024222 0.000001713 -0.000117859 -0.000796325 -0.000276761 0.000105385 -0.000115021 0.000003832 -0.000090928 0.000037450 -0.000007993 0.000053850 -0.000098272 0.000002059 -0.000036035 0.000033786 0.000001345 0.000255297 -0.000726768 -0.000333425 -0.000016088 0.000019503 -0.000002275 0.000015011 0.000000290 0.000001488 -0.000028919 0.000001659 -0.000002353 -0.000011007 0.000030248 -0.000000965 -0.000025784 -0.000001137 0.000002504 0.000017052 -0.000032689 0.000002653 0.000022765 -0.000029907 0.000003734 0.000021765 0.000013768 0.000006100 221.61979999999988 AuxInfo=1/0/N:13,12,11,8,14,10,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.2,14.1/rA:22ClS1OON2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;;;;s3;s4;s6s7;s5s6;s1s7;s9s10;s3;s4;s2s5;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000142404 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.61979999999988 0 1 AuxInfo=1/0/N:13,12,11,8,14,10,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.2,14.1/rA:22ClS1OON2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;;;;s3;s4;s6s7;s5s6;s1s7;s9s10;s3;s4;s2s5;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28813.inp" -scrdir="/scratch/" chk=000142404-Freq.chk nprocshared=8 mem=21GB #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 000142404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 (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| 0.001572 0.000259 0.222742 0.035112 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.316609e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.3208922259 172 392 172 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.61979999999988 AuxInfo=1/0/N:13,12,11,8,14,10,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.2,14.1/rA:22ClS1OON2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;;;;s3;s4;s6s7;s5s6;s1s7;s9s10;s3;s4;s2s5;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.757785 0.000000 6.023539 4.765348 0.000000 2.965103 8.450882 4.966480 0.000000 5.204692 2.837223 2.713762 5.614015 0.000000 4.633727 5.076591 1.393497 3.759506 2.428799 0.000000 2.800469 7.061281 3.764747 1.392047 4.224381 2.459251 0.000000 4.116231 6.456772 2.485124 2.485026 3.715077 1.412779 1.419327 0.000000 4.110506 4.208740 2.385004 4.242495 1.371670 1.431022 2.852727 2.464717 0.000000 1.811264 6.455547 4.212915 2.396084 3.704151 2.822477 1.419573 2.444360 2.448215 0.000000 2.779298 5.090087 3.689049 3.692877 2.428784 2.454094 2.454195 2.826176 1.418818 1.400171 0.000000 6.908085 6.048493 1.465940 5.236795 4.179453 2.452358 4.308583 2.889586 3.735073 5.127790 4.905235 0.000000 4.422748 9.293216 5.228059 1.466136 6.490722 4.294148 2.450365 2.881612 5.147734 3.737580 4.903861 5.079866 0.000000 6.261800 1.631204 3.449758 6.819837 1.206037 3.516992 5.430164 4.866095 2.577557 4.862572 3.527979 4.857722 7.678215 0.000000 4.977748 7.216424 2.754596 2.750516 4.597747 2.172883 2.177512 1.091997 3.453344 3.435403 3.918172 2.561864 2.548223 5.683758 0.000000 2.907216 4.906448 4.556132 4.562272 2.667947 3.443645 3.443897 3.919065 2.172858 2.166852 1.092890 5.866144 5.867516 3.517753 5.011062 0.000000 6.900061 6.682322 2.132326 5.009395 4.701302 2.779589 4.235550 2.881708 4.108399 5.185455 5.138148 1.107100 4.710327 5.448418 2.365420 6.138019 0.000000 7.901474 5.948232 2.046018 6.334015 4.572530 3.321741 5.372548 3.958638 4.430183 6.100923 5.720322 1.099145 6.157494 5.005839 3.656361 6.602034 1.804144 0.000000 6.898696 6.694243 2.132220 5.009650 4.699842 2.778799 4.235159 2.881594 4.107191 5.184248 5.136529 1.107097 4.712205 5.454927 2.366592 6.136056 1.814239 1.804144 0.000000 4.969463 9.219737 4.996695 2.132990 6.486396 4.216994 2.777123 2.870980 5.198287 4.103528 5.132147 4.707862 1.107114 7.637689 2.350413 6.134124 4.124106 5.748558 4.507500 0.000000 4.970116 9.234251 5.001045 2.133079 6.490824 4.221031 2.779347 2.874330 5.202446 4.105704 5.135281 4.710998 1.107140 7.648023 2.353447 6.137049 4.507873 5.751783 4.128747 1.814458 0.000000 4.734944 10.306759 6.325518 2.045046 7.484548 5.359199 3.319091 3.951360 6.123913 4.440883 5.721779 6.156575 1.099143 8.682551 3.642379 6.607298 5.749358 7.224791 5.751948 1.804053 1.803974 0.000000 C9H8ClNO2S 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 0 221.61979999999988 AuxInfo=1/0/N:13,12,11,8,14,10,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.2,14.1/rA:22ClS1OON2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;;;;s3;s4;s6s7;s5s6;s1s7;s9s10;s3;s4;s2s5;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7765987 0.2818105 0.2073434 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= 5886 NPrTT= 29236 LenC2= 5162 LenP2D= 16953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.07D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1410.03601069954 -1410.04282385718 -0.006813157641 -1410.07829216481 -0.035468307628 -1409.99183534888 0.086456815923 -1410.16960168098 -0.177766332095 -1410.17429466055 -0.004692979575 -1410.17554175526 -0.001247094710 -1410.17570898863 -0.000167233364 -1410.17571592511 -0.000006936477 -1410.17571745658 -0.000001531471 -1410.17581431104 -0.000096854460 -1410.17581437079 -0.000000059749 -1410.17581419409 0.000000176698 -1410.17581457027 -0.000000376181 -1410.17581460651 -0.000000036238 -1410.17581460894 -0.000000002434 -1410.17581460921 -0.000000000274 -1410.17581460923 -0.000000000012 -1410.17581460924 -0.000000000018 -1410.17581461 19 1.405304989980e+03 -5.328165019468e+03 1.512363322653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 2818572288 MDV= 2707777374 LenX= 2707777374 LenY= 2707747349 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280429. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.66D-15 1.45D-09 XBig12= 9.24D+02 2.43D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.66D-15 1.45D-09 XBig12= 3.81D+02 4.43D+00. 66 vectors produced by pass 2 Test12= 9.66D-15 1.45D-09 XBig12= 2.83D+00 2.49D-01. 66 vectors produced by pass 3 Test12= 9.66D-15 1.45D-09 XBig12= 4.36D-03 1.52D-02. 55 vectors produced by pass 4 Test12= 9.66D-15 1.45D-09 XBig12= 3.10D-06 2.88D-04. 13 vectors produced by pass 5 Test12= 9.66D-15 1.45D-09 XBig12= 5.81D-10 5.52D-06. 2 vectors produced by pass 6 Test12= 9.66D-15 1.45D-09 XBig12= 1.22D-13 4.87D-08. 1 vectors produced by pass 7 Test12= 9.66D-15 1.45D-09 XBig12= 3.76D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.688 9.841 145.474 -0.371 -0.015 60.596 599.281 17.910 256.830 -1.693 -0.149 88.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT710.700S 2017-07-17T21:34:09.000+02:00 -100.70664 -88.07569 -18.81783 -18.81733 -14.04847 -9.99748 -9.99676 -9.99541 -9.98187 -9.97344 -9.97134 -9.97117 -9.93661 -9.93551 -9.18547 -7.67726 -7.01168 -6.99738 -6.99681 -5.70122 -5.69066 -5.69043 -0.99747 -0.99544 -0.89825 -0.81953 -0.77701 -0.73681 -0.70180 -0.69892 -0.67592 -0.65296 -0.60100 -0.57496 -0.52489 -0.50493 -0.48913 -0.45739 -0.43940 -0.43262 -0.42792 -0.41181 -0.40048 -0.39874 -0.39300 -0.38241 -0.37036 -0.36383 -0.34126 -0.32838 -0.31682 -0.30153 -0.30098 -0.27286 -0.26893 -0.24204 -0.22304 -0.21704 -0.18851 -0.07234 -0.05198 -0.03132 -0.01768 0.01056 0.01869 0.02915 0.04706 0.06751 0.07792 0.09412 0.09921 0.12269 0.13749 0.14449 0.15371 0.15585 0.16310 0.16689 0.17883 0.20849 0.21739 0.21876 0.22904 0.23819 0.24130 0.24962 0.26968 0.27107 0.28852 0.29015 0.29412 0.30561 0.33461 0.33532 0.34797 0.35904 0.36337 0.37538 0.38156 0.38402 0.39151 0.40495 0.41465 0.43304 0.44224 0.47875 0.48555 0.50870 0.51712 0.53924 0.57597 0.57668 0.58305 0.60576 0.63264 0.64030 0.64319 0.67052 0.69505 0.70757 0.72817 0.75618 0.77962 0.78742 0.80782 0.81816 0.84099 0.85797 0.86211 0.90660 0.93758 0.97488 0.99542 1.01435 1.02013 1.03814 1.04413 1.04789 1.07294 1.09879 1.12642 1.14827 1.16881 1.21649 1.23243 1.29122 1.36649 1.42215 1.72721 1.81427 5.11129 5.11241 5.18787 5.87566 5.90878 5.91107 7.42740 8.83461 22.24220 22.39772 22.48709 22.49918 22.51141 22.58003 22.64602 22.67103 22.75845 31.48313 41.51553 41.55822 191.66846 217.73835 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 Cl S O O N C C C C C C C C C H H H H H H H H -0.017204 0.123042 -0.238454 -0.233841 0.349786 0.158182 0.456870 -0.449278 0.392671 -0.280949 -0.362548 -0.533172 -0.534562 -0.786258 0.264612 0.282535 0.223434 0.257554 0.223511 0.223421 0.223481 0.257167 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 Cl S O O N C C C C C C C C C -0.017204 0.123042 -0.238454 -0.233841 0.349786 0.158182 0.456870 -0.184666 0.392671 -0.280949 -0.080013 0.171327 0.169506 -0.786258 0.00000 1.66724700e+00 2.20809548e+00 1.57914235e-03 2.76687961e+02 9.84142389e+00 1.45474010e+02 -3.71339922e-01 -1.48995154e-02 6.05958458e+01 -7.0038 -4.4989 -0.0011 0.0016 0.0017 7.5764 21.6431 40.0831 70.5633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5943 39.9814 70.5584 99.8309 129.7897 163.0263 176.7357 181.5472 223.8452 243.7131 248.8391 289.0109 301.1341 312.8053 368.1235 383.0524 416.7251 431.8638 464.3336 485.5500 546.5974 614.4547 669.1098 675.9220 696.1281 719.2071 826.1432 872.2427 880.8154 950.1708 984.5670 1031.9743 1110.9765 1113.2522 1152.0110 1158.7652 1173.1524 1212.2151 1252.4200 1313.4923 1354.3337 1394.8451 1432.3210 1448.5425 1466.8263 1469.4573 1471.7794 1472.2637 1500.7636 1563.3557 1605.6962 2201.5622 2963.8171 2965.0553 3055.1349 3055.5434 3134.2520 3134.8912 3178.8810 3180.7492 11.8200 5.1958 4.7501 4.1322 5.2350 3.3537 8.3126 2.4705 2.0362 1.1543 5.7704 2.3493 10.6762 7.0228 6.6276 10.5281 11.4060 6.2888 3.7812 4.8542 8.4386 5.1410 9.1937 7.3375 6.7790 1.9747 2.1968 6.1073 1.4983 9.2617 9.3006 3.8651 1.2579 1.2581 1.3649 1.4205 2.8679 3.3267 1.3406 5.8042 6.6095 7.0028 1.1607 1.3269 1.1401 1.0502 1.0499 1.0565 2.7199 8.8712 7.3320 12.8991 1.0328 1.0330 1.1043 1.1044 1.0995 1.0995 1.0907 1.0923 0.0032 0.0049 0.0139 0.0243 0.0520 0.0525 0.1530 0.0480 0.0601 0.0404 0.2105 0.1156 0.5704 0.4049 0.5292 0.9102 1.1670 0.6911 0.4803 0.6743 1.4854 1.1436 2.4251 1.9751 1.9355 0.6018 0.8834 2.7376 0.6849 4.9266 5.3119 2.4252 0.9148 0.9187 1.0673 1.1237 2.3255 2.8802 1.2389 5.8999 7.1429 8.0274 1.4029 1.6405 1.4452 1.3362 1.3400 1.3493 3.6093 12.7746 11.1378 36.8359 5.3453 5.3506 6.0729 6.0749 6.3636 6.3664 6.4937 6.5110 0.5208 0.3023 1.0924 6.8287 3.3637 0.2644 3.0623 3.4424 0.0353 0.0139 3.2028 0.8155 0.4750 4.5764 3.2821 1.0210 0.1810 1.2101 4.0235 2.2858 11.7903 4.1291 0.1811 116.4459 4.7633 0.6816 42.3626 14.9261 21.3017 36.2706 73.9543 26.5366 0.0837 0.0868 8.8248 14.3202 193.6139 70.8770 24.3582 201.7466 46.9319 32.5914 32.5037 37.9330 114.6186 1.9105 29.7751 44.6969 157.3638 16.4181 36.8562 1313.5186 7.3772 117.5793 2.3179 84.6476 22.0687 8.1305 3.4102 1.9474 17 16 8 8 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