Gaussian 09 GINC-KIMIK2068 CBGUSER 000292082 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.61499999999984 0 1 AuxInfo=1/0/N:12,19,15,18,9,16,11,10,14,6,8,17,13,7,1,4,5,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30ClO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s4s6;;s6;s7;s8;s6;s5s11;s4s8;s8;s9;s1s10s16;s13;s15s18;s9;s10;s11;s12;s12;s12;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31823.inp" -scrdir="/scratch/" chk=000292082.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292082 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 18 18 19 17 5 5 7 14 13 7 9 12 10 11 14 15 16 20 17 21 13 22 23 24 25 18 26 19 27 17 28 19 29 30 1.7262 1.2197 1.2203 1.4291 1.2944 1.4811 1.419 1.4021 1.491 1.4062 1.4021 1.4822 1.4077 1.3977 1.0909 1.3942 1.0895 1.4014 1.0963 1.1002 1.1033 1.0971 1.4036 1.1043 1.398 1.0963 1.3951 1.0898 1.3956 1.0958 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 2 2 3 7 7 9 4 4 6 11 11 14 6 6 16 7 7 17 8 8 13 6 6 6 23 23 24 5 5 11 4 4 8 8 8 19 9 9 17 1 1 10 13 13 19 15 15 18 4 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 3 13 13 9 12 12 6 10 10 14 15 15 16 20 20 17 21 21 13 22 22 23 24 25 24 25 25 11 18 18 8 26 26 19 27 27 17 28 28 10 16 16 19 29 29 18 30 30 121.9596 124.9133 117.5664 117.5203 118.7023 120.815 120.4785 118.4244 120.8009 120.5788 118.8024 119.6561 121.5414 121.2812 119.5275 119.1909 118.6233 120.8336 120.5311 119.1154 121.3935 119.4909 111.1639 111.2107 112.9021 106.599 107.4547 107.1958 119.1563 119.3412 121.5025 119.2324 125.9147 114.8503 120.4702 119.3501 120.1796 118.7098 120.6069 120.6832 118.8036 119.0936 122.1025 118.8955 119.8927 121.2118 120.3602 119.8555 119.7843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 14 14 7 7 2 2 3 3 9 9 12 12 7 7 12 12 7 7 7 9 9 9 4 4 6 6 14 14 15 15 11 11 15 15 11 11 14 14 6 6 20 20 7 7 21 21 8 8 22 22 5 5 11 11 8 8 27 27 9 9 28 28 13 13 29 29 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 7 7 14 14 13 13 13 13 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 6 10 8 26 11 18 11 18 4 10 4 10 16 20 16 20 23 24 25 23 24 25 17 21 17 21 13 22 13 22 4 26 4 26 19 27 19 27 17 28 17 28 1 16 1 16 5 18 5 18 19 29 19 29 18 30 18 30 1 10 1 10 15 30 15 30 128.8146 -56.2424 178.7711 -1.857 -179.8497 0.1623 0.1441 -179.8439 175.0799 0.1253 -5.6635 179.3819 -0.3657 179.8395 -179.6249 0.5802 -72.564 46.0458 166.5905 106.6795 -134.7108 -14.1661 -174.5466 4.199 0.2873 179.0328 179.9325 -0.2394 0.0599 179.888 165.6331 -13.8063 -14.4968 166.0638 0.0587 -179.8034 -179.8103 0.3276 0.1841 -179.7023 179.9796 0.0932 179.7266 -0.4824 0.9771 -179.2319 179.8767 -0.1356 0.0452 -179.9671 -179.922 0.0818 0.0903 -179.9059 -0.105 179.93 179.756 -0.209 -179.9588 0.2507 -0.0725 -179.8629 0.0309 179.9959 -179.9729 -0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8184 LenP2D= 26445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.59D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00617 0.00774 0.00886 0.01276 0.01526 0.01635 0.01718 0.01841 0.01944 0.02019 0.02052 0.02056 0.02061 0.02086 0.02091 0.02094 0.02110 0.02113 0.02129 0.02141 0.02145 0.02160 0.03356 0.04414 0.07217 0.07371 0.09747 0.14860 0.15860 0.15897 0.15992 0.15998 0.16000 0.16000 0.16000 0.16006 0.16019 0.16072 0.20833 0.21062 0.22016 0.22264 0.22435 0.23542 0.24053 0.24733 0.24804 0.24998 0.25000 0.25001 0.25005 0.25272 0.28665 0.29537 0.33139 0.33229 0.33343 0.33614 0.33702 0.33986 0.34089 0.34124 0.34158 0.34644 0.34707 0.34813 0.34871 0.35040 0.40052 0.41099 0.41580 0.41707 0.42408 0.44650 0.44999 0.45247 0.45402 0.45712 0.45960 0.46333 0.48065 0.68142 0.78373 0.95386 RFO step: Lambda= 0.00000000D+00. 1 2 0.00006673 0.00000001 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.45263 2.43853 2.43945 2.68070 2.47319 2.80998 2.70701 2.67260 2.86080 2.69399 2.67738 2.78790 2.69290 2.67289 2.07068 2.65001 2.06795 2.66217 2.06889 2.09102 2.08661 2.08461 2.66682 2.09838 2.66192 2.06823 2.65975 2.06628 2.67096 2.06568 2.06841 2.13253 2.16653 2.05834 2.05831 2.06146 2.10245 2.11904 2.05703 2.12426 2.10024 2.08296 2.08212 2.11810 2.13231 2.07651 2.07434 2.08035 2.10234 2.09951 2.07660 2.12344 2.08314 1.94244 1.93007 1.94070 1.85694 1.88360 1.90751 2.07191 2.07541 2.13587 2.12289 2.13616 2.02390 2.10460 2.05891 2.11968 2.06318 2.11331 2.10657 2.07433 2.08011 2.12868 2.06387 2.08660 2.13272 2.10331 2.09427 2.08560 2.55393 -0.64929 3.06626 -0.10003 -3.14121 0.00010 0.00035 -3.14153 3.10057 0.01972 -0.06357 3.13877 -0.01509 3.13511 -3.13390 0.01629 -1.26547 0.79459 2.91711 1.85282 -2.37031 -0.24779 -3.09030 0.00350 -0.01184 3.08196 3.14083 -0.00154 0.00065 3.14146 3.11574 -0.00266 -0.02729 3.13749 -0.00159 3.13878 3.14144 -0.00138 0.00234 -3.12258 3.13534 0.01042 3.12752 -0.00142 0.03364 -3.09530 3.14158 0.00028 0.00075 -3.14055 -3.14158 0.00140 -0.00028 -3.14049 0.00161 -3.14146 -3.13871 0.00141 -3.12270 0.00620 0.00229 3.13118 -0.00067 -3.14080 3.13950 -0.00063 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00008 0.00004 0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00013 0.00039 -0.00005 -0.00011 -0.00010 -0.00009 -0.00010 -0.00009 0.00015 -0.00010 0.00017 -0.00008 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00016 -0.00018 0.00010 0.00008 -0.00006 -0.00004 -0.00001 0.00002 0.00012 0.00017 0.00006 0.00012 0.00000 -0.00003 0.00006 0.00003 0.00005 -0.00002 0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00006 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00009 0.00004 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00010 0.00019 -0.00010 -0.00011 -0.00010 -0.00007 -0.00008 -0.00005 0.00016 -0.00012 0.00019 -0.00010 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00005 0.00003 0.00004 -0.00018 -0.00018 0.00011 0.00012 -0.00006 -0.00004 0.00002 0.00003 0.00005 0.00006 -0.00002 -0.00002 0.00000 -0.00004 0.00007 0.00003 0.00006 -0.00003 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00004 -0.00008 -0.00007 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 3.45258 2.43855 2.43946 2.68071 2.47320 2.81003 2.70702 2.67261 2.86080 2.69400 2.67740 2.78789 2.69289 2.67286 2.07068 2.65000 2.06796 2.66217 2.06888 2.09101 2.08660 2.08461 2.66683 2.09839 2.66193 2.06822 2.65977 2.06629 2.67096 2.06567 2.06841 2.13259 2.16644 2.05839 2.05835 2.06146 2.10247 2.11903 2.05703 2.12429 2.10023 2.08296 2.08213 2.11810 2.13231 2.07650 2.07434 2.08037 2.10235 2.09947 2.07661 2.12342 2.08316 1.94243 1.93004 1.94070 1.85694 1.88361 1.90754 2.07192 2.07541 2.13586 2.12290 2.13617 2.02387 2.10459 2.05893 2.11967 2.06320 2.11331 2.10656 2.07435 2.08012 2.12865 2.06387 2.08661 2.13271 2.10332 2.09427 2.08560 2.55383 -0.64910 3.06616 -0.10014 -3.14130 0.00003 0.00027 -3.14158 3.10074 0.01960 -0.06338 3.13867 -0.01505 3.13512 -3.13390 0.01627 -1.26545 0.79459 2.91713 1.85286 -2.37028 -0.24775 -3.09048 0.00332 -0.01172 3.08208 3.14077 -0.00158 0.00066 3.14149 3.11579 -0.00261 -0.02732 3.13747 -0.00159 3.13873 3.14151 -0.00135 0.00240 -3.12261 3.13543 0.01042 3.12751 -0.00143 0.03363 -3.09532 3.14159 0.00026 0.00074 -3.14059 3.14159 0.00139 -0.00027 -3.14048 0.00160 -3.14146 -3.13868 0.00144 -3.12278 0.00613 0.00230 3.13121 -0.00066 -3.14079 3.13951 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000294 0.000067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.111204e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 18 18 19 17 5 5 7 14 13 7 9 12 10 11 14 15 16 20 17 21 13 22 23 24 25 18 26 19 27 17 28 19 29 30 1.8271 1.2904 1.2909 1.4186 1.3088 1.487 1.4325 1.4143 1.5139 1.4256 1.4168 1.4753 1.425 1.4144 1.0958 1.4023 1.0943 1.4088 1.0948 1.1065 1.1042 1.1031 1.4112 1.1104 1.4086 1.0945 1.4075 1.0934 1.4134 1.0931 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 2 2 3 7 7 9 4 4 6 11 11 14 6 6 16 7 7 17 8 8 13 6 6 6 23 23 24 5 5 11 4 4 8 8 8 19 9 9 17 1 1 10 13 13 19 15 15 18 4 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 3 13 13 9 12 12 6 10 10 14 15 15 16 20 20 17 21 21 13 22 22 23 24 25 24 25 25 11 18 18 8 26 26 19 27 27 17 28 28 10 16 16 19 29 29 18 30 30 122.1847 124.1332 117.9344 117.9324 118.1132 120.4615 121.4123 117.8594 121.7111 120.3347 119.345 119.2969 121.3581 122.1724 118.975 118.8508 119.1951 120.455 120.2929 118.9807 121.6639 119.3554 111.2939 110.5846 111.1939 106.3947 107.9226 109.2925 118.7117 118.9121 122.3763 121.6325 122.3928 115.9608 120.5844 117.967 121.4486 118.2115 121.0838 120.6977 118.8506 119.1813 121.9642 118.2508 119.5532 122.196 120.5109 119.9929 119.4961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 14 14 7 7 2 2 3 3 9 9 12 12 7 7 12 12 7 7 7 9 9 9 4 4 6 6 14 14 15 15 11 11 15 15 11 11 14 14 6 6 20 20 7 7 21 21 8 8 22 22 5 5 11 11 8 8 27 27 9 9 28 28 13 13 29 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 7 7 14 14 13 13 13 13 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 6 10 8 26 11 18 11 18 4 10 4 10 16 20 16 20 23 24 25 23 24 25 17 21 17 21 13 22 13 22 4 26 4 26 19 27 19 27 17 28 17 28 1 16 1 16 5 18 5 18 19 29 19 29 18 30 18 30 1 10 1 10 15 30 15 146.3294 -37.2017 175.6835 -5.7315 -179.9778 0.0058 0.0199 -179.9964 177.6498 1.1301 -3.6421 179.8381 -0.8643 179.6284 -179.5594 0.9333 -72.5062 45.5266 167.1379 106.1585 -135.8087 -14.1974 -177.0612 0.2006 -0.6782 176.5835 179.9564 -0.0882 0.037 179.9923 178.5185 -0.1526 -1.5638 179.7652 -0.0909 179.8387 179.9913 -0.0791 0.134 -178.9107 179.6418 0.5971 179.1939 -0.0811 1.9276 -177.3474 179.9993 0.0162 0.0428 -179.9402 180.0009 0.0803 -0.0161 -179.9367 0.0921 -179.9921 -179.8351 0.0807 -178.9175 0.3551 0.131 179.4037 -0.0381 -179.9544 179.8802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:12,19,15,18,9,16,11,10,14,6,8,17,13,7,1,4,5,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30ClO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s4s6;;s6;s7;s8;s6;s5s11;s4s8;s8;s9;s1s10s16;s13;s15s18;s9;s10;s11;s12;s12;s12;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.245860 0.000000 9.876484 2.163452 0.000000 5.153662 7.110477 6.287559 0.000000 10.116659 1.219707 1.220292 6.107792 0.000000 4.522159 9.331802 8.332849 2.446729 8.293707 0.000000 3.994144 8.402545 7.370085 1.429120 7.339763 1.418990 0.000000 6.967532 4.729555 4.132164 2.397140 3.769760 4.744387 3.738720 0.000000 3.989962 10.639681 9.520511 3.722845 9.566744 1.402114 2.427032 6.050998 0.000000 2.691262 8.968709 7.787312 2.465304 7.867587 2.453769 1.406167 4.438063 2.807783 0.000000 7.798414 3.571673 2.731348 3.641079 2.485940 5.859521 4.857522 1.402098 7.123097 5.425758 0.000000 6.013073 9.119819 8.318539 2.865859 8.171515 1.490955 2.530620 4.791799 2.511877 3.821562 5.885251 0.000000 9.114287 2.313701 2.313626 4.803865 1.481064 7.071357 6.116907 2.417012 8.385094 6.730771 1.401407 6.939680 0.000000 5.595245 6.037854 5.054013 1.294361 4.968217 3.501947 2.382442 1.482243 4.716498 3.037089 2.483039 3.872514 3.767750 0.000000 7.665595 4.945444 4.945502 2.866698 4.261568 5.156586 4.286940 1.407711 6.506475 5.100218 2.429140 5.004763 2.780505 2.522246 0.000000 2.695908 11.101714 9.857603 4.235781 9.987215 2.440169 2.809769 6.514389 1.397651 2.440803 7.531358 3.803317 8.851805 5.087070 7.075076 0.000000 1.726206 10.322508 9.051863 3.724062 9.201071 2.795958 2.408238 5.809944 2.402697 1.394244 6.770937 4.286877 8.098257 4.380752 6.452343 1.395075 0.000000 9.666740 2.736991 3.575478 5.068836 2.490158 7.365899 6.478566 2.817195 8.729995 7.195222 2.447380 7.100713 1.403591 4.299319 2.423673 9.281928 8.580429 0.000000 9.002917 4.130939 4.723236 4.258868 3.765038 6.509507 5.682549 2.435521 7.874934 6.476499 2.810381 6.221653 2.410574 3.802015 1.397958 8.472024 7.838011 1.395603 0.000000 4.847619 11.414900 10.326168 4.601812 10.362484 2.159527 3.418137 6.892466 1.090872 3.898632 7.958463 2.716826 9.185277 5.621474 7.280799 2.151893 3.390245 9.490458 8.612023 0.000000 2.838165 8.498525 7.314068 2.713261 7.408350 3.445254 2.175915 4.182764 3.897113 1.089453 5.057827 4.704268 6.327182 2.916881 4.901544 3.424340 2.161969 6.833964 6.207230 4.987934 0.000000 7.590116 3.893871 2.411545 3.979452 2.684162 5.982886 4.975607 2.183814 7.142058 5.398328 1.096266 6.133068 2.162949 2.711709 3.433499 7.452993 6.664705 3.432142 3.906391 7.988492 5.007914 0.000000 6.488771 8.606275 7.712255 3.057668 7.644139 2.148897 2.937178 4.585829 3.159265 4.233474 5.481560 1.100175 6.529003 3.748192 4.978645 4.386684 4.791944 6.822482 6.121888 3.345846 5.035083 5.627907 0.000000 6.500334 8.643652 8.085641 2.636107 7.782391 2.151839 2.766195 4.353253 3.321670 4.123374 5.549262 1.103269 6.463267 3.699258 4.281279 4.510501 4.802674 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6.086030 7.628265 0.000000 10.733662 2.428099 3.906814 6.146514 2.697082 8.423529 7.562389 3.912824 9.796491 8.280154 3.434145 8.091197 2.168815 5.394837 3.423902 10.368197 9.667019 1.095759 2.175618 10.535494 7.896936 4.325133 7.797643 7.377110 9.028586 5.930458 4.331815 11.456686 0.000000 9.647566 4.800163 5.689075 4.924025 4.644495 7.048623 6.313866 3.422701 8.400257 7.140807 3.901819 6.669742 3.402787 4.679887 2.159789 9.043488 8.465291 2.156910 1.091452 9.084936 6.910459 4.997842 6.675941 5.758599 7.513099 5.576727 2.492442 10.113848 2.505612 0.000000 0.7217353 0.1211178 0.1118468 -9.97959 -9.97309 -9.96493 -9.95518 -9.94947 -9.94695 -9.94606 -9.94003 -9.93926 -9.92591 -9.92271 -9.91816 -9.91686 -9.89461 -9.19027 -7.01554 -7.00215 -7.00162 -1.18106 -1.01088 -0.88736 -0.83574 -0.83078 -0.78145 -0.75622 -0.73089 -0.70439 -0.69658 -0.65354 -0.63313 -0.61182 -0.57861 -0.56949 -0.54352 -0.51690 -0.51092 -0.50257 -0.48593 -0.46828 -0.46043 -0.45223 -0.44793 -0.42951 -0.42732 -0.41405 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97431 1.00996 1.08662 0.92448 1.79977 1.79066 1.79863 0.22718 0.22799 0.22765 0.88979 0.77304 0.87127 0.87539 0.69611 0.87462 1.13260 0.85893 0.98252 0.90746 0.98784 1.24094 1.12039 0.20102 0.38493 0.36294 1.13260 0.85893 0.98239 0.90662 1.35472 0.98043 1.01442 0.41819 0.23240 0.30085 1.15969 0.83035 0.87672 0.77987 0.94612 1.12475 0.86658 -0.04918 0.27275 0.28265 1.15949 0.83052 0.90119 0.56032 1.00555 0.99274 0.98579 0.12724 0.16512 0.23750 1.17436 0.81392 0.75741 0.38375 0.91118 0.85825 0.82957 -0.12868 -0.01583 0.08470 1.17436 0.81392 0.76401 0.38641 0.84488 0.89107 0.85585 -0.04030 0.04560 0.08461 1.17435 0.81391 0.75918 0.41419 0.91554 0.88239 0.81873 -0.16220 -0.14998 0.06345 1.17437 0.81402 0.75465 0.52974 0.91885 0.87727 0.82979 0.07321 0.18030 0.22619 1.17430 0.81401 0.74890 0.51302 0.90943 0.87520 0.86197 0.03302 0.17893 0.22754 1.17434 0.81394 0.75181 0.59185 0.91844 0.90176 0.80927 0.12868 0.20070 0.21349 1.17415 0.81431 0.72387 0.72089 0.93540 0.89538 0.92108 0.23411 0.18539 0.21703 1.17436 0.81391 0.76772 0.35916 0.85924 0.87120 0.85864 -0.10860 -0.04216 0.11139 1.17445 0.81398 0.77132 0.55421 0.90048 0.91441 0.76210 0.02586 0.23195 0.22502 1.17440 0.81395 0.75803 0.57210 0.95292 0.86987 0.78663 0.12342 0.14657 0.17714 1.17434 0.81407 0.75203 0.51156 0.93979 0.87070 0.82434 0.16212 0.05796 0.12932 1.17437 0.81395 0.75244 0.61862 0.92861 0.81969 0.85223 0.00573 0.03904 0.14425 1.17438 0.81403 0.75737 0.55650 0.97256 0.85967 0.78799 0.15690 0.11379 0.16825 1.17438 0.81409 0.75624 0.52086 0.91998 0.89255 0.81225 -0.08382 0.16712 0.20823 0.51763 0.23714 0.51281 0.21442 0.50576 0.20751 0.50986 0.25216 0.50617 0.24333 0.51383 0.26049 0.51362 0.24351 0.50909 0.20860 0.51389 0.22938 0.50609 0.20637 0.51518 0.23964 2.1870 -3.2205 -0.2410 3.9004 -139.4737 -116.4085 -115.0510 6.5706 14.3310 -1.1172 -15.8293 7.2359 8.5934 6.5706 14.3310 -1.1172 80.2786 -73.4934 15.2956 -35.0270 -121.4582 4.1685 -39.9296 -28.6845 -5.3304 -5.2763 -10712.8122 -1404.8857 -635.6957 32.9897 338.8996 -154.3166 98.3745 -39.3905 99.0105 -1971.9637 -1733.9831 -320.4255 -18.1480 68.2696 -52.9721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:12,19,15,18,9,16,11,10,14,6,8,17,13,7,1,4,5,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30ClO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s4s6;;s6;s7;s8;s6;s5s11;s4s8;s8;s9;s1s10s16;s13;s15s18;s9;s10;s11;s12;s12;s12;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.025551 0.000000 9.373294 2.280572 0.000000 5.270026 7.243514 6.376349 0.000000 9.783788 1.290413 1.290900 6.174254 0.000000 4.660055 9.619979 8.635408 2.442037 8.531101 0.000000 4.119303 8.507464 7.413710 1.418565 7.374155 1.432489 0.000000 6.952986 4.815583 4.186474 2.431999 3.789902 4.835165 3.752544 0.000000 4.108113 10.886681 9.749640 3.725969 9.753274 1.414277 2.441620 6.123493 0.000000 2.788766 8.878712 7.522215 2.484079 7.678396 2.479343 1.425599 4.385917 2.819075 0.000000 7.579833 3.647846 2.770076 3.698012 2.491666 6.052466 4.883850 1.416809 7.269057 5.267986 0.000000 6.173920 9.611601 8.917817 2.864464 8.637192 1.513869 2.557853 4.957320 2.554164 3.867046 6.258100 0.000000 8.939612 2.382026 2.382407 4.864631 1.486978 7.250990 6.150548 2.434356 8.529265 6.613681 1.408761 7.278819 0.000000 5.577778 6.124579 5.095729 1.308758 4.987712 3.594774 2.388089 1.475292 4.784087 2.960760 2.496500 4.041030 3.782570 0.000000 7.881979 5.020000 5.019043 2.905240 4.283685 5.151605 4.320102 1.425023 6.527847 5.203154 2.452338 4.928058 2.796708 2.528877 0.000000 2.797632 11.192223 9.846663 4.260610 9.998815 2.476105 2.843260 6.543951 1.414432 2.457083 7.546334 3.864807 8.882095 5.108558 7.154116 0.000000 1.827053 10.246199 8.798160 3.749443 9.028648 2.833174 2.439088 5.777791 2.421529 1.402323 6.640317 4.347012 8.000720 4.335473 6.560013 1.407478 0.000000 9.691679 2.775400 3.652319 5.141673 2.496340 7.486749 6.532740 2.851299 8.843030 7.198440 2.470888 7.282404 1.411221 4.326539 2.450227 9.357342 8.597982 0.000000 9.200669 4.187826 4.806309 4.312680 3.784288 6.535158 5.728048 2.461223 7.921451 6.571361 2.835132 6.195160 2.424361 3.818121 1.408630 8.561815 7.942152 1.413411 0.000000 4.964677 11.763351 10.695973 4.606345 10.658039 2.168479 3.435483 6.997485 1.095756 3.914796 8.183414 2.754421 9.403409 5.720324 7.282726 2.167261 3.412400 9.636886 8.646543 0.000000 2.910960 8.245660 6.801494 2.738617 7.033841 3.472342 2.193471 4.067655 3.912641 1.094314 4.741706 4.748701 6.079594 2.769687 5.037658 3.443784 2.170757 6.782200 6.319558 5.008249 0.000000 7.192386 3.964069 2.417079 4.042487 2.682731 6.246912 5.005040 2.198740 7.337644 5.144303 1.094812 6.647594 2.166887 2.737512 3.458131 7.448044 6.444061 3.449903 3.929508 8.297524 4.511677 0.000000 6.655027 9.242685 8.536468 3.045774 8.278541 2.175508 2.966807 4.800766 3.201531 4.284180 5.991947 1.106520 6.980832 3.981081 4.843241 4.448813 4.854754 7.032501 6.044204 3.384578 5.091714 6.351570 0.000000 6.642035 9.087495 8.612215 2.633330 8.194017 2.164822 2.777185 4.499710 3.358559 4.152200 5.877235 1.104185 6.768846 3.828336 4.204957 4.564221 4.849094 6.602886 5.408987 3.648590 4.881025 6.423773 1.770120 0.000000 6.654722 10.669070 10.014804 3.933755 9.717914 2.171679 3.467342 6.042874 2.670033 4.643946 7.354257 1.103130 8.348201 5.136283 5.926061 4.078884 4.858242 8.287203 7.144845 2.419272 5.609508 7.749336 1.786767 1.800275 0.000000 5.072478 6.259984 4.846906 2.122017 5.024800 3.964312 2.674304 2.200854 4.941648 2.776898 2.666238 4.666625 4.070819 1.110415 3.494735 5.013803 4.073489 4.909102 4.661260 5.937136 2.379537 2.437684 4.543545 4.663378 5.735656 0.000000 7.679722 6.096204 6.084012 2.567120 5.377817 4.514641 3.898484 2.165952 5.897558 4.951608 3.431479 4.142400 3.890879 2.721838 1.094459 6.650715 6.222872 3.450155 2.188784 6.568766 4.981608 4.350870 4.204400 3.290802 5.068027 3.816159 0.000000 2.930634 12.243982 10.836381 5.353783 11.037427 3.466341 3.936647 7.627625 2.189333 3.445285 8.601425 4.742679 9.949356 6.184491 8.245125 1.093431 2.178970 10.445978 9.652444 2.507823 4.341975 8.455176 5.326256 5.494539 4.768984 6.030729 7.725825 0.000000 10.753458 2.429746 3.973610 6.219975 2.692228 8.545867 7.617171 3.943989 9.912554 8.283865 3.449353 8.274676 2.169832 5.419079 3.452992 10.445045 9.684360 1.093109 2.199781 10.686993 7.845415 4.331715 8.004639 7.556776 9.251704 5.976189 4.373894 11.534192 0.000000 9.970946 4.846666 5.776658 4.978309 4.665429 7.023298 6.367607 3.452032 8.416763 7.308609 3.929684 6.507839 3.418713 4.699895 2.173426 9.158847 8.641536 2.172375 1.094555 9.057308 7.138190 5.024041 6.407315 5.611915 7.358445 5.626773 2.526845 10.238959 2.534910 0.000000 0.6462231 0.1254048 0.1081936 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8152 LenP2D= 26266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.12D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1258.46399741135 -1258.06098953862 0.403007872725 -1248.79046141791 9.270528120720 -1248.79053217742 -0.000070759519 -1237.73084742154 11.059684755885 -1192.90707346083 44.823773960707 -1254.68999513037 -61.782921669535 -1251.46040900057 3.229586129794 -1258.64573778041 -7.185328779834 -1258.40824279194 0.237494988465 -1258.80507509971 -0.396832307774 -1258.86746626495 -0.062391165234 -1258.87350985512 -0.006043590175 -1258.87742408673 -0.003914231606 -1258.87893839512 -0.001514308387 -1258.87901488259 -0.000076487470 -1258.87902540392 -0.000010521334 -1258.87902859130 -0.000003187377 -1258.87902875583 -0.000000164534 -1258.87902885705 -0.000000101221 -1258.87902887020 -0.000000013148 -1258.87902887121 -0.000000001011 -1258.87902887139 -0.000000000184 -1258.87902887140 -0.000000000004 -1258.87902887137 0.000000000024 -1258.87902887 25 1.254870728905e+03 -5.652937716505e+03 1.790144534488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.60435365e-01 -1.26705309e+00 -9.48005449e-02 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019688061 0.036171901 -0.021232072 -0.088746447 -0.030003527 -0.022125159 0.024351240 0.077752188 0.050986823 0.016716578 -0.002774007 0.005607755 0.052293625 -0.038822400 -0.023392083 0.001812455 -0.004289425 0.000062435 -0.011131886 -0.004984301 -0.003327141 0.010745543 0.006465703 0.002305299 0.001664101 -0.002715544 0.003144293 -0.004096029 0.002184178 -0.000451163 -0.004406052 0.009853275 0.004369648 -0.008466213 -0.010612583 0.001865644 0.007841821 -0.006010252 -0.003180491 -0.017040453 -0.001924599 -0.004642384 0.007643175 -0.010419547 -0.005435456 0.009075557 0.000339351 0.002376910 -0.010268348 -0.017599120 0.011204302 -0.016607967 0.001279415 0.000382279 0.002247712 -0.008528560 -0.005004528 0.000979709 -0.002205328 0.001935121 -0.001877425 0.001252730 -0.002439051 -0.000496048 -0.000429695 -0.000573701 -0.003479824 0.000288892 0.003322867 -0.002508590 0.000754013 -0.001073952 0.004740304 -0.000293063 0.001748058 0.005640889 0.001757639 0.003046841 0.000597317 0.002382169 0.001439064 0.002773137 0.001159820 -0.000562556 0.000941875 0.001517771 0.000893336 -0.000627817 -0.001547095 -0.001250937 0.088746447 0.017715270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.89997243921 -1258.89998987935 -0.000017440137 -1258.89998954545 0.000000333898 -1258.89999000679 -0.000000461338 -1258.89999002815 -0.000000021363 -1258.89999003710 -0.000000008953 -1258.89999003938 -0.000000002278 -1258.89999003952 -0.000000000142 -1258.89999003954 -0.000000000017 -1258.89999004 9 1.253815099708e+03 -5.617848955787e+03 1.773290695312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97464 1.01028 1.08795 0.92870 1.80078 1.78632 1.80040 0.22747 0.22870 0.22796 0.89816 0.71292 0.88842 0.92391 0.65834 0.93857 1.13277 0.85882 0.99194 0.93106 0.93265 1.30376 1.04826 0.21456 0.42148 0.36584 1.13277 0.85882 0.99189 0.93032 1.33386 0.92915 1.02197 0.43150 0.22017 0.35194 1.15967 0.83037 0.87690 0.75975 0.94065 1.14587 0.85224 -0.05047 0.27417 0.28573 1.15967 0.83046 0.89519 0.64764 0.97600 0.97230 0.95857 0.11898 0.13007 0.28857 1.17442 0.81392 0.75801 0.41178 0.90546 0.87727 0.78856 -0.13172 -0.06583 0.14883 1.17438 0.81396 0.76360 0.39945 0.84815 0.90234 0.83036 -0.03482 0.00178 0.15688 1.17437 0.81392 0.75789 0.43502 0.91004 0.90801 0.78593 -0.15325 -0.27789 0.17159 1.17440 0.81405 0.75428 0.54168 0.91850 0.89820 0.79443 0.07986 0.15206 0.23935 1.17433 0.81402 0.75014 0.52564 0.91057 0.88925 0.83058 0.03835 0.14277 0.23381 1.17436 0.81394 0.75248 0.60026 0.90906 0.94897 0.75968 0.12722 0.18912 0.21679 1.17418 0.81432 0.72393 0.72516 0.93558 0.87397 0.92529 0.23030 0.17058 0.22589 1.17440 0.81394 0.76752 0.36916 0.85838 0.86367 0.85149 -0.12475 -0.12770 0.18345 1.17444 0.81400 0.76936 0.55703 0.90103 0.91575 0.75731 0.01761 0.24576 0.22044 1.17442 0.81396 0.75851 0.58227 0.94574 0.91524 0.73472 0.11752 0.13961 0.19471 1.17438 0.81409 0.75394 0.52855 0.93870 0.88476 0.79204 0.15000 0.02500 0.18225 1.17450 0.81394 0.74794 0.66823 0.92678 0.77499 0.83162 -0.01982 -0.00590 0.19400 1.17440 0.81404 0.75816 0.56774 0.96877 0.88920 0.74869 0.15619 0.08078 0.19887 1.17440 0.81411 0.75603 0.53260 0.91098 0.93019 0.76782 -0.07148 0.13701 0.23107 0.51497 0.24357 0.51075 0.21887 0.50523 0.20691 0.50672 0.25481 0.50537 0.24507 0.51130 0.26868 0.51254 0.25436 0.50926 0.20883 0.51110 0.23053 0.50597 0.20345 0.51337 0.24286 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.061379 -0.201129 -0.202387 -0.074868 0.022550 0.319319 0.143939 0.474373 -0.366798 -0.309470 -0.491862 -0.799202 0.370421 -0.372734 -0.376697 -0.243700 -0.106292 -0.356836 -0.182726 0.241455 0.270377 0.287864 0.238471 0.249554 0.220015 0.233103 0.281910 0.258375 0.290583 0.243770 0.00000 1.01792596e+00 -1.77168262e+00 1.90244906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5873 -4.5032 0.4836 5.2160 -137.9107 -118.1166 -117.2794 8.2708 8.3014 -0.1758 -13.4752 6.3189 7.1562 8.2708 8.3014 -0.1758 113.6466 -123.6608 8.4825 -24.1894 -163.2478 24.3333 -39.9779 -29.0038 -2.6998 -12.1351 -10564.1671 -1901.4733 -388.0160 149.8563 -81.1343 -90.0274 119.9195 -285.8804 112.6068 -2108.0459 -1690.0570 -366.2426 34.9947 -31.8361 -67.7369 0 -1258.89999 7.105E-9 9.002E-6 -10.0184483,4.6979846,5.3204637,6.1491159,6.1718651,-0.130711 C01 [X(C14H11Cl1N2O2)] 1.017926 -1.7716826 0.1902449 @ -0.000004052 -0.000018820 0.000010465 -0.000019971 0.000012736 -0.000001342 -0.000009330 0.000019248 0.000004900 -0.000001550 0.000005953 0.000014512 0.000018307 -0.000009970 -0.000001446 -0.000010303 -0.000005280 0.000006555 0.000003591 -0.000008645 -0.000023616 0.000002539 -0.000004280 0.000001167 0.000011787 0.000012223 -0.000002571 0.000007302 -0.000006337 0.000011168 -0.000009476 0.000008439 -0.000000591 0.000001114 -0.000011156 -0.000000999 0.000016926 -0.000004096 0.000000540 -0.000004119 -0.000009636 -0.000006181 0.000007456 0.000003953 0.000001285 -0.000007015 -0.000031715 0.000007542 0.000001857 0.000037245 -0.000011598 -0.000004806 0.000000989 -0.000003785 -0.000002013 0.000003705 -0.000003068 -0.000001241 -0.000003634 0.000001683 0.000003646 0.000002563 0.000001021 0.000003098 -0.000002863 -0.000000726 -0.000001025 -0.000001644 -0.000003017 0.000000032 0.000003459 -0.000000209 -0.000002221 -0.000000559 -0.000000269 -0.000002203 0.000004345 0.000003840 -0.000003243 0.000001558 -0.000003124 0.000001610 -0.000001877 0.000002884 0.000004542 0.000002258 -0.000001826 -0.000001242 0.000001839 -0.000003196 263.61499999999984 AuxInfo=1/0/N:12,19,15,18,9,16,11,10,14,6,8,17,13,7,1,4,5,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30ClO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s4s6;;s6;s7;s8;s6;s5s11;s4s8;s8;s9;s1s10s16;s13;s15s18;s9;s10;s11;s12;s12;s12;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000292082 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:12,19,15,18,9,16,11,10,14,6,8,17,13,7,1,4,5,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30ClO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s4s6;;s6;s7;s8;s6;s5s11;s4s8;s8;s9;s1s10s16;s13;s15s18;s9;s10;s11;s12;s12;s12;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32461.inp" -scrdir="/scratch/" chk=000292082-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292082 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000026 0.044402 0.010086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.239792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.8431329676 220 512 220 71 71 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:12,19,15,18,9,16,11,10,14,6,8,17,13,7,1,4,5,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30ClO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s4s6;;s6;s7;s8;s6;s5s11;s4s8;s8;s9;s1s10s16;s13;s15s18;s9;s10;s11;s12;s12;s12;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.025551 0.000000 9.373294 2.280572 0.000000 5.270026 7.243513 6.376349 0.000000 9.783788 1.290413 1.290901 6.174254 0.000000 4.660056 9.619979 8.635408 2.442038 8.531102 0.000000 4.119303 8.507463 7.413709 1.418565 7.374155 1.432490 0.000000 6.952987 4.815582 4.186474 2.431999 3.789903 4.835165 3.752544 0.000000 4.108113 10.886681 9.749640 3.725969 9.753274 1.414277 2.441621 6.123494 0.000000 2.788766 8.878711 7.522214 2.484079 7.678396 2.479343 1.425598 4.385917 2.819075 0.000000 7.579833 3.647846 2.770077 3.698011 2.491667 6.052466 4.883849 1.416809 7.269056 5.267985 0.000000 6.173920 9.611601 8.917817 2.864465 8.637193 1.513869 2.557854 4.957320 2.554165 3.867046 6.258099 0.000000 8.939612 2.382026 2.382408 4.864630 1.486978 7.250989 6.150548 2.434355 8.529265 6.613680 1.408761 7.278819 0.000000 5.577779 6.124578 5.095729 1.308758 4.987712 3.594775 2.388089 1.475292 4.784087 2.960760 2.496500 4.041031 3.782570 0.000000 7.881979 5.020000 5.019043 2.905240 4.283685 5.151606 4.320102 1.425023 6.527847 5.203154 2.452337 4.928058 2.796707 2.528876 0.000000 2.797633 11.192223 9.846663 4.260611 9.998815 2.476105 2.843261 6.543951 1.414432 2.457084 7.546334 3.864807 8.882095 5.108558 7.154117 0.000000 1.827053 10.246199 8.798160 3.749443 9.028648 2.833174 2.439088 5.777791 2.421530 1.402324 6.640317 4.347013 8.000719 4.335474 6.560013 1.407478 0.000000 9.691680 2.775400 3.652320 5.141672 2.496341 7.486750 6.532740 2.851299 8.843030 7.198440 2.470889 7.282404 1.411221 4.326539 2.450227 9.357342 8.597982 0.000000 9.200670 4.187826 4.806309 4.312680 3.784289 6.535159 5.728048 2.461223 7.921452 6.571361 2.835132 6.195161 2.424361 3.818121 1.408630 8.561816 7.942152 1.413412 0.000000 4.964677 11.763351 10.695973 4.606345 10.658039 2.168479 3.435484 6.997486 1.095756 3.914796 8.183414 2.754422 9.403409 5.720324 7.282726 2.167260 3.412400 9.636886 8.646543 0.000000 2.910959 8.245660 6.801494 2.738617 7.033842 3.472342 2.193470 4.067655 3.912641 1.094314 4.741706 4.748702 6.079594 2.769687 5.037658 3.443784 2.170756 6.782200 6.319559 5.008248 0.000000 7.192386 3.964069 2.417078 4.042487 2.682731 6.246913 5.005040 2.198741 7.337645 5.144303 1.094812 6.647594 2.166886 2.737512 3.458132 7.448045 6.444061 3.449903 3.929509 8.297525 4.511677 0.000000 6.655027 9.242685 8.536468 3.045774 8.278542 2.175507 2.966807 4.800766 3.201531 4.284179 5.991947 1.106519 6.980832 3.981081 4.843241 4.448813 4.854754 7.032501 6.044204 3.384578 5.091714 6.351570 0.000000 6.642036 9.087495 8.612215 2.633331 8.194017 2.164822 2.777186 4.499710 3.358560 4.152200 5.877234 1.104185 6.768846 3.828336 4.204957 4.564221 4.849094 6.602886 5.408987 3.648590 4.881026 6.423774 1.770120 0.000000 6.654722 10.669069 10.014804 3.933754 9.717914 2.171678 3.467342 6.042874 2.670032 4.643946 7.354256 1.103129 8.348200 5.136282 5.926060 4.078884 4.858242 8.287203 7.144844 2.419272 5.609508 7.749336 1.786766 1.800275 0.000000 5.072478 6.259983 4.846905 2.122017 5.024799 3.964313 2.674304 2.200854 4.941649 2.776898 2.666237 4.666626 4.070818 1.110415 3.494735 5.013803 4.073489 4.909101 4.661260 5.937136 2.379537 2.437684 4.543546 4.663379 5.735656 0.000000 7.679722 6.096204 6.084012 2.567120 5.377818 4.514641 3.898484 2.165951 5.897558 4.951607 3.431479 4.142400 3.890879 2.721837 1.094459 6.650715 6.222872 3.450155 2.188784 6.568766 4.981608 4.350870 4.204400 3.290801 5.068026 3.816159 0.000000 2.930633 12.243982 10.836381 5.353784 11.037427 3.466342 3.936648 7.627626 2.189334 3.445286 8.601425 4.742680 9.949356 6.184492 8.245126 1.093431 2.178970 10.445978 9.652445 2.507823 4.341975 8.455176 5.326257 5.494540 4.768984 6.030729 7.725825 0.000000 10.753457 2.429746 3.973611 6.219975 2.692228 8.545867 7.617171 3.943988 9.912554 8.283865 3.449353 8.274676 2.169832 5.419079 3.452992 10.445045 9.684360 1.093109 2.199781 10.686993 7.845415 4.331715 8.004639 7.556776 9.251703 5.976188 4.373894 11.534192 0.000000 9.970946 4.846665 5.776658 4.978309 4.665429 7.023298 6.367607 3.452031 8.416762 7.308608 3.929684 6.507839 3.418712 4.699894 2.173425 9.158847 8.641536 2.172375 1.094553 9.057308 7.138191 5.024041 6.407315 5.611914 7.358444 5.626772 2.526845 10.238959 2.534909 0.000000 C14H11ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:12,19,15,18,9,16,11,10,14,6,8,17,13,7,1,4,5,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30ClO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s4s6;;s6;s7;s8;s6;s5s11;s4s8;s8;s9;s1s10s16;s13;s15s18;s9;s10;s11;s12;s12;s12;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6462230 0.1254048 0.1081936 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= 9870 NPrTT= 50517 LenC2= 8152 LenP2D= 26266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.12D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1258.48380923810 -1258.05170015162 0.432109086482 -1247.08551547626 10.966184675357 -1247.08557512433 -0.000059648070 -1234.91150059377 12.174074530567 -1177.74788731337 57.163613280398 -1248.43215739638 -70.684270083016 -1251.63231441151 -3.200157015123 -1256.25665148570 -4.624337074191 -1257.84277597439 -1.586124488688 -1258.55842194814 -0.715645973754 -1258.64574171003 -0.087319761888 -1258.73469855165 -0.088956841625 -1258.87072115557 -0.136022603913 -1258.89001830288 -0.019297147318 -1258.89906135611 -0.009043053222 -1258.89975418747 -0.000692831368 -1258.89996035105 -0.000206163581 -1258.89997364548 -0.000013294423 -1258.89998944464 -0.000015799165 -1258.89999305649 -0.000003611851 -1258.89999444764 -0.000001391150 -1258.89999470190 -0.000000254252 -1258.89999479496 -0.000000093066 -1258.89999483726 -0.000000042293 -1258.89999484441 -0.000000007153 -1258.89999484498 -0.000000000574 -1258.89999484501 -0.000000000029 -1258.89999484503 -0.000000000014 -1258.89999485 29 1.253815081957e+03 -5.617848777729e+03 1.773290567959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906134. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 1.13D+03 2.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 6.02D+02 8.75D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 1.27D+00 1.17D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 1.43D-03 3.76D-03. 78 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 2.69D-07 5.22D-05. 20 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 2.83D-11 6.55D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 7.33D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.180 1.679 199.959 -10.932 -9.374 90.003 673.897 12.112 434.576 -36.618 -46.955 159.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1965.400S 2018-04-10T11:04:32.000+02:00 -100.70803 -18.80957 -18.80954 -14.22017 -14.02908 -9.98867 -9.97652 -9.97404 -9.96193 -9.95628 -9.95225 -9.95198 -9.94649 -9.94513 -9.93541 -9.93154 -9.92939 -9.92564 -9.90086 -9.18702 -7.01279 -6.99903 -6.99874 -1.11898 -0.96377 -0.88556 -0.83095 -0.81474 -0.77265 -0.75384 -0.73061 -0.70511 -0.69592 -0.65451 -0.63626 -0.61563 -0.58154 -0.57034 -0.54454 -0.51961 -0.50147 -0.48492 -0.47770 -0.46630 -0.46046 -0.45158 -0.44678 -0.43064 -0.42396 -0.41527 -0.40699 -0.38826 -0.38523 -0.37638 -0.36265 -0.35914 -0.35357 -0.34707 -0.33827 -0.33379 -0.32355 -0.29266 -0.27851 -0.27529 -0.27140 -0.27025 -0.26559 -0.24758 -0.24514 -0.23178 -0.21290 -0.14793 -0.12001 -0.06656 -0.05512 -0.04870 -0.02405 -0.01356 0.04555 0.07156 0.07890 0.08247 0.09033 0.09903 0.10715 0.11464 0.12186 0.12837 0.13093 0.13473 0.15022 0.15100 0.16213 0.16781 0.16925 0.17437 0.18434 0.20019 0.20647 0.21312 0.21990 0.22916 0.24152 0.24379 0.25788 0.26416 0.26980 0.27857 0.28343 0.29405 0.29576 0.30308 0.30901 0.31845 0.32449 0.33382 0.33606 0.34359 0.35228 0.35322 0.35973 0.36501 0.36674 0.37115 0.37265 0.37374 0.38153 0.38280 0.38797 0.39628 0.40800 0.41704 0.43326 0.44004 0.44889 0.46227 0.47549 0.48230 0.49210 0.50261 0.52192 0.52854 0.53424 0.53975 0.55597 0.57251 0.57489 0.58653 0.60404 0.60791 0.61937 0.62487 0.64451 0.65409 0.65620 0.66668 0.67259 0.68535 0.69540 0.71437 0.72347 0.74447 0.76263 0.79092 0.80525 0.82839 0.85509 0.87851 0.89446 0.90443 0.91274 0.94018 0.95141 0.95246 0.96371 0.98366 1.00951 1.02464 1.05643 1.06805 1.07952 1.09068 1.10684 1.15800 1.16548 1.17926 1.23226 1.25478 1.27547 1.28310 1.30835 1.36347 1.41181 1.43080 1.49342 1.53895 1.73344 5.87073 5.90236 5.90626 8.81169 22.24074 22.30898 22.49437 22.50753 22.52089 22.56416 22.58329 22.61891 22.62704 22.65427 22.66951 22.67485 22.73972 22.76700 31.33276 31.53475 41.43932 41.54385 217.71459 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.061367 -0.201126 -0.202380 -0.074888 0.022531 0.319354 0.143886 0.474413 -0.366834 -0.309342 -0.491739 -0.799190 0.370400 -0.372696 -0.376759 -0.243725 -0.106290 -0.356886 -0.182667 0.241431 0.270351 0.287797 0.238464 0.249536 0.220022 0.233070 0.281924 0.258368 0.290607 0.243734 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C C C C C C C C -0.061367 -0.201126 -0.202380 -0.074888 0.022531 0.319354 0.143886 0.474413 -0.125403 -0.038991 -0.203942 -0.091167 0.370400 -0.139626 -0.094835 0.014643 -0.106290 -0.066279 0.061067 0.00000 -9.79009146e-01 1.79750984e+00 -1.46396820e-01 3.58180107e+02 1.67857574e+00 1.99958637e+02 -1.09321612e+01 -9.37427766e+00 9.00034695e+01 -6.5690 0.0015 0.0020 0.0025 2.1164 4.3323 19.8580 37.3109 44.8901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8355 37.2938 44.8780 63.2609 89.7029 111.4816 120.4489 134.9172 170.1459 177.7795 232.5011 258.1851 272.5075 287.1608 325.5347 354.3708 363.3582 403.9717 423.9468 452.3569 483.0981 510.2011 522.3418 557.3366 583.3613 632.5575 641.1473 673.4914 686.0463 701.1860 717.8817 754.5994 793.4616 812.7967 827.9013 860.2564 876.9333 901.5488 926.4671 947.5065 963.5936 984.8723 987.6694 989.3230 1013.1839 1045.5617 1079.5678 1081.3898 1088.9024 1122.1453 1169.0035 1176.1400 1207.7431 1216.1233 1241.7887 1269.4842 1294.6929 1347.2485 1362.6742 1373.3557 1382.0418 1398.2482 1412.4227 1435.8587 1451.5272 1468.9157 1475.6814 1480.6069 1562.3780 1576.1005 1586.9824 1610.7140 1621.1892 2960.7927 2982.4954 3061.4372 3095.6241 3137.2391 3150.7600 3159.4650 3160.6583 3169.7008 3175.8256 3187.1808 6.3397 8.2757 7.2657 6.5500 1.2247 2.7016 5.4179 6.9355 5.7979 4.9344 4.6866 6.5991 3.6556 4.1577 4.1456 9.3815 5.9129 6.0249 3.1504 2.9969 4.5834 7.1433 4.9193 5.6177 5.0225 6.7702 6.9920 7.6210 2.5137 4.3039 3.4589 6.8528 5.5425 1.2910 1.4467 1.6642 5.2542 3.9252 1.4493 1.3421 1.3796 1.6636 5.2142 1.5816 1.3783 1.5442 1.8214 2.0031 1.6210 2.0095 1.1800 2.0005 3.2715 4.9089 2.2817 1.3710 1.5146 1.7954 4.6040 8.9550 4.4169 1.2537 4.2178 3.1081 1.0710 2.5763 1.1104 3.0394 7.4793 7.1073 6.2696 6.5671 7.2091 1.0870 1.0377 1.0950 1.1004 1.0898 1.0880 1.0919 1.0921 1.0945 1.0956 1.0968 0.0015 0.0068 0.0086 0.0154 0.0058 0.0198 0.0463 0.0744 0.0989 0.0919 0.1493 0.2592 0.1599 0.2020 0.2588 0.6941 0.4600 0.5793 0.3336 0.3613 0.6302 1.0955 0.7908 1.0281 1.0070 1.5961 1.6934 2.0367 0.6971 1.2468 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