Gaussian 09 GINC-KIMIK2030 CBGUSER 000193394 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.07189999999997 0 1 AuxInfo=1/0/N:10,12,11,8,9,6,7,5,3,4,2,1/CRV:3.3,8.1/rA:26OOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s8;s5s9;s1;s6;s7;s8;s9;s10;s10;s10;s2;s11;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7345.inp" -scrdir="/scratch/" chk=000193394.chk nprocshared=4 mem=7GB #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 000193394 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 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 7 12 6 20 8 22 9 23 11 7 8 13 9 14 10 15 11 16 17 18 19 21 24 25 26 1.4458 1.4445 1.4438 0.9844 1.4417 0.976 1.4233 0.9999 1.2104 1.5425 1.5525 1.1151 1.5488 1.1142 1.5165 1.117 1.5318 1.1215 1.0957 1.1044 1.0988 1.0985 1.0985 1.0957 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 8 9 2 2 2 7 7 8 1 1 1 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 8 8 8 17 17 18 5 5 9 1 1 1 24 24 25 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 20 22 23 7 8 13 8 13 13 6 9 14 9 14 14 6 10 15 10 15 15 7 11 16 11 16 16 17 18 19 18 19 19 9 21 21 24 25 26 25 26 26 114.461 108.659 111.4206 110.1416 103.8289 108.5943 107.8571 115.413 110.7472 109.9693 108.3797 100.628 111.0775 116.2445 109.9287 110.222 104.6845 111.6676 103.1076 113.4819 110.6069 112.5318 109.5201 111.5257 104.6674 111.8676 108.529 110.4483 111.838 111.0767 111.7579 107.1567 108.43 106.3117 119.1561 124.4698 116.3725 110.426 102.4707 109.7545 111.3284 111.1945 111.3434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 20 20 20 22 22 22 23 23 23 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 6 6 6 14 14 14 3 3 3 6 6 6 15 15 15 4 4 7 7 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 12 12 12 6 6 6 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 9 14 24 25 26 7 8 13 6 10 15 7 11 16 1 9 14 1 9 14 1 9 14 3 10 15 3 10 15 3 10 15 4 11 16 4 11 16 4 11 16 17 18 19 17 18 19 17 18 19 5 21 5 21 5 21 82.5216 -155.0358 -38.3413 -53.4789 -172.155 69.4542 173.3537 -63.3407 55.7995 -104.4036 18.7814 139.8371 111.9872 -12.3897 -131.8253 -80.1217 167.5139 41.45 161.1592 48.7949 -77.269 35.4057 -76.9587 156.9774 63.4771 -58.5283 173.9033 179.52 57.5146 -70.0538 -54.3285 -176.3339 56.0977 165.3595 -70.4631 51.6466 -77.8837 46.2937 168.4034 48.0326 172.21 -65.6803 52.4999 172.1711 -69.2799 170.534 -69.7948 48.7542 -62.905 56.7662 175.3152 7.403 -173.0323 -115.6448 63.9199 123.3515 -57.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4846 LenP2D= 16759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.32D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00312 0.00378 0.00465 0.00543 0.00927 0.00997 0.01094 0.01430 0.01663 0.03920 0.03988 0.04285 0.04735 0.04913 0.04992 0.05334 0.05524 0.05678 0.05731 0.05978 0.07800 0.07850 0.07926 0.08260 0.10061 0.10629 0.15053 0.15691 0.15851 0.15966 0.15994 0.16006 0.16021 0.16162 0.16386 0.16499 0.17208 0.18366 0.18959 0.19644 0.19685 0.19841 0.21694 0.22286 0.25741 0.26896 0.27817 0.29587 0.30564 0.31409 0.31429 0.32077 0.32107 0.32281 0.33162 0.33627 0.33835 0.34063 0.34151 0.34278 0.34384 0.37183 0.38169 0.38930 0.39606 0.42260 0.42902 0.47914 0.49383 0.52078 0.90386 RFO step: Lambda=-2.99154590D-07. 1 2 3 0.00150061 0.00000153 0.00000000 0.00000108 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.77740 2.78126 2.77681 1.88437 2.82262 1.86846 2.74073 1.89226 2.38166 2.91340 2.93447 2.10281 2.94687 2.09715 2.90091 2.09004 2.88470 2.10196 2.09256 2.08430 2.08673 2.09631 2.08275 2.08203 2.09776 2.00592 1.82969 1.90836 1.86076 1.85740 1.88989 1.90663 2.03205 1.89507 1.88041 1.92921 1.78677 1.92900 2.00899 1.90823 1.89852 1.76855 1.93666 1.90499 2.00306 1.91677 1.92675 1.96825 1.93114 1.91952 1.94851 1.83212 1.85846 1.92931 1.91854 1.93207 1.87326 1.89611 1.91347 2.10084 2.14519 2.03696 1.93060 1.83875 1.93023 1.93667 1.91608 1.91037 1.55054 -2.58419 -0.56445 -1.11440 3.07476 1.01223 -2.94835 -0.75140 1.29200 -2.97199 -0.83751 1.28960 2.32820 0.13178 -1.91655 -1.13539 3.13445 0.99188 3.03985 1.02650 -1.11608 0.91513 -1.09822 3.04239 0.93960 -1.14819 2.95249 3.03017 0.94238 -1.24013 -1.12060 3.07480 0.89229 3.00882 -1.08734 0.91918 -1.18065 1.00637 3.01289 0.96710 -3.12906 -1.12254 0.97323 3.03805 -1.12862 2.96479 -1.25357 0.86294 -1.14112 0.92370 3.04021 -0.07300 3.08919 -2.28045 0.88174 2.01250 -1.10850 0.00009 -0.00001 -0.00011 0.00009 0.00008 0.00004 -0.00003 -0.00002 -0.00001 0.00009 -0.00008 0.00000 -0.00011 0.00000 -0.00004 -0.00003 0.00007 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00015 -0.00003 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00009 0.00000 0.00012 0.00001 0.00005 -0.00003 0.00003 -0.00002 -0.00005 0.00002 -0.00020 0.00000 0.00001 -0.00002 0.00009 0.00006 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00004 -0.00004 -0.00023 -0.00010 -0.00016 0.00010 -0.00005 0.00008 -0.00008 0.00001 -0.00005 0.00009 -0.00001 -0.00011 -0.00011 0.00005 0.00009 -0.00033 0.00000 0.00019 0.00003 0.00009 0.00000 -0.00018 0.00002 0.00016 0.00032 0.00006 -0.00040 0.00001 -0.00001 -0.00001 -0.00008 0.00001 0.00007 0.00009 -0.00003 -0.00007 0.00003 0.00000 0.00003 0.00007 -0.00011 -0.00001 -0.00072 -0.00082 -0.00077 -0.00096 -0.00106 -0.00106 0.00155 0.00149 0.00144 -0.00214 -0.00229 -0.00216 0.00246 0.00216 0.00253 -0.00033 -0.00030 -0.00039 -0.00029 -0.00027 -0.00035 -0.00018 -0.00015 -0.00023 0.00012 0.00031 0.00021 0.00016 0.00035 0.00025 0.00008 0.00027 0.00017 -0.00053 -0.00038 -0.00066 -0.00049 -0.00035 -0.00063 -0.00043 -0.00029 -0.00057 0.00012 0.00002 0.00011 -0.00028 -0.00037 -0.00029 -0.00013 -0.00022 -0.00014 -0.00138 -0.00102 -0.00140 -0.00104 -0.00141 -0.00105 0.00016 0.00002 -0.00017 0.00032 0.00016 0.00005 -0.00005 0.00001 -0.00002 0.00030 -0.00005 -0.00001 -0.00027 0.00000 -0.00013 -0.00007 0.00007 -0.00003 0.00006 0.00009 -0.00004 -0.00009 0.00001 0.00001 -0.00005 0.00017 -0.00057 0.00000 -0.00001 -0.00017 0.00002 0.00017 -0.00023 -0.00016 0.00038 -0.00015 0.00022 0.00005 -0.00006 -0.00022 0.00019 0.00011 0.00019 0.00024 -0.00030 -0.00032 0.00010 0.00010 -0.00040 0.00004 -0.00034 0.00030 0.00037 0.00016 -0.00006 0.00004 -0.00006 -0.00011 0.00002 -0.00037 0.00028 0.00011 -0.00021 -0.00002 0.00003 -0.00003 0.00016 0.00007 0.00071 0.00070 0.00106 0.00036 0.00052 0.00044 0.00169 0.00132 0.00188 -0.00051 -0.00071 -0.00030 -0.00188 -0.00118 -0.00141 0.00140 0.00126 0.00123 0.00165 0.00151 0.00148 0.00144 0.00129 0.00126 -0.00068 -0.00083 -0.00048 -0.00104 -0.00119 -0.00084 -0.00110 -0.00125 -0.00090 -0.00121 -0.00194 -0.00151 -0.00128 -0.00201 -0.00157 -0.00146 -0.00219 -0.00176 -0.00004 -0.00005 -0.00003 0.00004 0.00003 0.00005 -0.00054 -0.00055 -0.00053 0.00059 0.00016 0.00102 0.00060 0.00063 0.00021 0.00015 0.00000 -0.00026 0.00032 0.00028 0.00005 0.00000 -0.00002 0.00001 0.00028 -0.00010 0.00001 -0.00047 0.00000 -0.00012 -0.00009 0.00016 0.00003 0.00008 0.00007 -0.00003 -0.00006 0.00001 0.00002 -0.00002 0.00012 -0.00079 -0.00010 -0.00018 -0.00007 -0.00003 0.00025 -0.00030 -0.00015 0.00032 -0.00006 0.00021 -0.00006 -0.00017 -0.00017 0.00028 -0.00022 0.00020 0.00043 -0.00027 -0.00023 0.00010 -0.00008 -0.00037 0.00020 -0.00003 0.00036 -0.00003 0.00016 -0.00006 0.00003 -0.00013 -0.00010 0.00010 -0.00028 0.00025 0.00004 -0.00018 -0.00003 0.00005 0.00004 0.00005 0.00006 -0.00001 -0.00012 0.00029 -0.00060 -0.00054 -0.00062 0.00324 0.00281 0.00332 -0.00265 -0.00300 -0.00246 0.00059 0.00098 0.00112 0.00107 0.00096 0.00084 0.00136 0.00124 0.00113 0.00126 0.00115 0.00103 -0.00056 -0.00052 -0.00027 -0.00087 -0.00084 -0.00058 -0.00102 -0.00098 -0.00073 -0.00174 -0.00233 -0.00217 -0.00177 -0.00235 -0.00220 -0.00189 -0.00248 -0.00232 0.00008 -0.00003 0.00008 -0.00024 -0.00034 -0.00024 -0.00067 -0.00077 -0.00067 -0.00080 -0.00086 -0.00038 -0.00044 -0.00078 -0.00084 2.77755 2.78127 2.77656 1.88469 2.82290 1.86851 2.74073 1.89224 2.38167 2.91367 2.93437 2.10282 2.94640 2.09715 2.90079 2.08995 2.88486 2.10199 2.09264 2.08437 2.08670 2.09624 2.08277 2.08205 2.09775 2.00604 1.82890 1.90826 1.86058 1.85733 1.88986 1.90689 2.03175 1.89492 1.88074 1.92915 1.78698 1.92894 2.00882 1.90806 1.89881 1.76833 1.93685 1.90543 2.00280 1.91655 1.92685 1.96817 1.93076 1.91972 1.94849 1.83248 1.85843 1.92947 1.91848 1.93211 1.87313 1.89601 1.91357 2.10055 2.14544 2.03700 1.93043 1.83872 1.93028 1.93671 1.91613 1.91044 1.55053 -2.58431 -0.56416 -1.11501 3.07423 1.01161 -2.94511 -0.74858 1.29532 -2.97463 -0.84050 1.28715 2.32879 0.13276 -1.91543 -1.13431 3.13541 0.99272 3.04120 1.02774 -1.11495 0.91639 -1.09707 3.04342 0.93904 -1.14871 2.95222 3.02929 0.94154 -1.24071 -1.12162 3.07381 0.89156 3.00708 -1.08967 0.91701 -1.18242 1.00402 3.01070 0.96521 -3.13154 -1.12486 0.97331 3.03802 -1.12855 2.96455 -1.25392 0.86270 -1.14179 0.92293 3.03954 -0.07380 3.08833 -2.28082 0.88130 2.01172 -1.10934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000032 0.006519 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.896768e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 7 12 6 20 8 22 9 23 11 7 8 13 9 14 10 15 11 16 17 18 19 21 24 25 26 1.4697 1.4718 1.4694 0.9972 1.4937 0.9887 1.4503 1.0013 1.2603 1.5417 1.5529 1.1128 1.5594 1.1098 1.5351 1.106 1.5265 1.1123 1.1073 1.103 1.1042 1.1093 1.1021 1.1018 1.1101 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 7 6 8 9 2 2 2 7 7 8 1 1 1 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 8 8 8 17 17 18 5 5 9 1 1 1 24 24 25 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 20 22 23 7 8 13 8 13 13 6 9 14 9 14 14 6 10 15 10 15 15 7 11 16 11 16 16 17 18 19 18 19 19 9 21 21 24 25 26 25 26 26 114.9307 104.8337 109.3411 106.6134 106.4212 108.283 109.242 116.4279 108.5794 107.7397 110.5356 102.3745 110.5238 115.1069 109.3337 108.7774 101.3306 110.9622 109.1479 114.7671 109.823 110.3946 112.7724 110.6459 109.9802 111.6416 104.9728 106.4819 110.5415 109.9243 110.6996 107.3298 108.639 109.6338 120.3692 122.9105 116.7091 110.6153 105.3525 110.594 110.9633 109.7831 109.4562 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 7 7 7 20 20 20 22 22 22 23 23 23 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 6 6 6 14 14 14 3 3 3 6 6 6 15 15 15 4 4 7 7 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 7 7 12 12 12 6 6 6 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 6 9 14 24 25 26 7 8 13 6 10 15 7 11 16 1 9 14 1 9 14 1 9 14 3 10 15 3 10 15 3 10 15 4 11 16 4 11 16 4 11 16 17 18 19 17 18 19 17 18 19 5 21 5 21 5 88.8395 -148.0632 -32.3405 -63.8506 176.1709 57.9965 -168.9283 -43.0519 74.0263 -170.2823 -47.9855 73.8889 133.3961 7.5505 -109.8104 -65.0528 179.5909 56.8304 174.1703 58.8139 -63.9465 52.4331 -62.9232 174.3163 53.8353 -65.7863 169.1651 173.6158 53.9942 -71.0544 -64.2056 176.1728 51.1243 172.3927 -62.3 52.6651 -67.6464 57.6609 172.6261 55.411 -179.2817 -64.3166 55.7621 174.0675 -64.6654 169.8702 -71.8244 49.4427 -65.3813 52.9242 174.1912 -4.1826 176.9973 -130.6599 50.5201 115.3075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.07189999999997 AuxInfo=1/0/N:10,12,11,8,9,6,7,5,3,4,2,1/CRV:3.3,8.1/rA:26OOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s8;s5s9;s1;s6;s7;s8;s9;s10;s10;s10;s2;s11;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.946165 0.000000 4.772735 2.787414 0.000000 3.571655 4.285827 4.456674 0.000000 4.023197 4.989290 4.323287 2.661525 0.000000 2.424066 1.443787 2.371405 3.203031 3.547358 0.000000 1.445836 2.351252 3.798397 2.428520 3.432039 1.542483 0.000000 3.819856 2.434005 1.441672 3.037951 3.400887 1.552536 2.616295 0.000000 2.305440 3.783549 4.443090 1.423348 2.370172 2.625009 1.548754 3.114892 0.000000 4.516308 2.944410 2.448025 3.010456 4.335046 2.566439 3.120831 1.516544 3.590945 0.000000 2.895118 4.389546 4.434945 2.443789 1.210361 3.010754 2.551880 3.385150 1.531751 4.323484 0.000000 1.444457 2.948692 5.389773 4.726677 5.435038 3.126165 2.430317 4.620992 3.619603 5.144141 4.332175 0.000000 2.523088 2.077354 2.573571 3.870552 3.430821 1.115119 2.200314 2.199175 3.039757 3.518884 2.895553 3.286651 0.000000 2.119111 2.449937 4.227937 2.612012 4.313329 2.189143 1.114218 3.019394 2.198429 2.982973 3.511569 2.577142 3.092763 0.000000 4.110359 3.405844 2.014047 2.748501 2.493559 2.208762 2.973196 1.116960 2.916010 2.201298 2.806329 5.167733 2.526199 3.573344 0.000000 2.447769 4.532409 5.531324 2.022896 3.123979 3.552586 2.181831 4.195142 1.121515 4.517238 2.191891 3.644253 3.932556 2.560005 4.031648 0.000000 5.571198 3.887273 2.684098 3.668249 4.807871 3.519181 4.171652 2.176378 4.456502 1.095676 5.035861 6.231692 4.350685 4.057192 2.583697 5.399842 0.000000 4.338206 3.457039 3.402304 2.195479 4.110644 2.913539 2.896285 2.173538 3.054473 1.104410 4.036191 5.065226 3.917249 2.605708 2.538638 3.832854 1.770349 0.000000 4.602256 2.563863 2.811007 3.744333 5.236754 2.759931 3.318334 2.177783 4.154036 1.098819 5.043931 4.918216 3.782353 2.920722 3.120250 4.972848 1.780212 1.763181 0.000000 3.758064 0.984422 2.427713 5.014578 5.420036 1.990742 3.227115 2.623579 4.564004 3.258941 4.957641 3.724290 2.301401 3.412582 3.610908 5.396239 4.015813 4.005935 2.860718 0.000000 2.708143 4.635591 4.962680 3.430760 2.043663 3.373378 2.921087 4.082449 2.246710 5.161711 1.098464 4.087355 2.961308 3.962960 3.622383 2.600812 5.940314 4.957133 5.765981 5.171001 0.000000 5.334278 2.913337 0.975991 4.981807 5.201274 2.926309 4.307803 2.014628 5.094330 2.438773 5.281424 5.765671 3.308388 4.518981 2.779922 6.147417 2.506670 3.522356 2.507093 2.421510 5.837633 0.000000 4.189470 4.649030 4.198698 0.999866 2.132892 3.428615 3.043018 2.899477 2.001438 3.030451 2.392919 5.428312 3.957881 3.404763 2.284405 2.761495 3.455782 2.401870 3.968140 5.232918 3.485127 4.793890 0.000000 2.097776 2.203133 4.822655 5.065307 5.729886 2.813297 2.658414 4.287456 4.093968 4.823074 4.748562 1.098493 2.987364 2.750817 5.007529 4.367668 5.874306 4.965349 4.451909 2.842720 4.583628 5.083877 5.678991 0.000000 1.992602 3.829360 6.141631 5.519365 5.876735 3.927431 3.295950 5.464544 4.270397 6.139044 4.726829 1.095670 3.816396 3.605960 5.912637 4.173939 7.215928 6.072581 5.961708 4.478543 4.231440 6.585860 6.179122 1.811823 0.000000 2.085425 3.460393 6.000520 4.785778 5.961192 3.737373 2.767845 5.095444 3.854700 5.322792 4.856505 1.093208 4.137299 2.494053 5.679328 3.670941 6.414615 5.084045 5.005741 4.326899 4.744052 6.282350 5.619854 1.808345 1.807620 0.000000 0.9276554 0.8868569 0.5870459 -10.00353 -9.96738 -9.96242 -9.95632 -9.95556 -9.92410 -9.88323 -1.01723 -0.96740 -0.95238 -0.94415 -0.93342 -0.72881 -0.69260 -0.64052 -0.61815 -0.58304 -0.55693 -0.51601 -0.48924 -0.47428 -0.46234 -0.44700 -0.43062 -0.42184 -0.41248 -0.40044 -0.38836 -0.38237 -0.37086 -0.35691 -0.34253 -0.33659 -0.32980 -0.30180 -0.29658 -0.27835 -0.27073 -0.24552 -0.23719 -0.23028 -0.22560 -0.20072 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79529 -18.77043 -18.76690 -18.76550 -18.76330 -10.00353 -9.96738 -9.96242 -9.95632 -9.95556 -9.92410 -9.88323 -1.01723 -0.96740 -0.95238 -0.94415 -0.93342 -0.72881 -0.69260 -0.64052 -0.61815 -0.58304 -0.55693 -0.51601 -0.48924 -0.47428 -0.46234 -0.44700 -0.43062 -0.42184 -0.41248 -0.40044 -0.38836 -0.38237 -0.37086 -0.35691 -0.34253 -0.33659 -0.32980 -0.30180 -0.29658 -0.27835 -0.27073 -0.24552 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-0.87874 0.66479 0.23133 -0.14925 -0.27854 -0.21146 -0.02413 0.39371 0.05362 0.31522 -0.16097 -0.18860 -0.18240 0.06433 -0.03266 0.05429 -0.06116 0.04248 0.01113 -0.00827 0.01969 -0.00928 0.00639 -0.00035 0.00024 0.00428 0.00303 0.00199 -0.00335 0.00609 -0.00004 0.00005 -0.00013 0.00001 -0.00041 -0.00032 -0.00031 -0.00090 0.00035 0.00031 0.00423 0.00027 0.00165 -0.00310 -0.00255 0.00475 0.00289 0.00359 -0.00425 0.00312 0.01151 -0.01705 -0.00600 -0.02539 0.00563 0.00066 -0.03031 0.03619 0.00488 0.03315 -0.01203 0.08400 -0.03917 -0.02539 -0.09134 0.04208 -0.04202 0.02018 -0.01022 -0.00106 0.00577 -0.01964 -0.09258 0.01274 0.05578 -0.06389 0.04081 -0.15243 0.00665 0.06024 0.07702 -0.14405 -0.08961 0.11999 -0.24559 0.56346 -0.61864 -0.12090 -0.22366 -1.08245 -0.17665 -0.73301 -0.01468 0.61548 -0.37634 -0.74286 -0.64106 0.59724 -0.80723 0.13845 0.69877 -0.20406 0.22258 -0.34582 -0.06065 -0.04817 -0.06897 -0.01958 -0.18790 -0.00609 -0.40457 -0.23123 -0.12367 0.14846 0.07587 0.22888 -0.18454 0.13013 -0.43683 0.27952 -0.16099 0.26375 -0.09467 -0.16905 0.13879 -0.14700 -0.16043 0.00833 -0.26371 0.14406 -0.16271 0.46718 0.35956 -0.21068 -0.16977 -0.10947 -0.32780 0.17803 0.45279 0.28897 -1.53340 -0.09487 -0.11056 -0.76676 0.19718 -0.03782 -0.40274 0.01245 1.30778 -0.89762 -0.77741 -0.10309 0.85462 0.25612 -0.53653 -0.43297 0.13575 -0.39683 0.16787 -0.17509 -0.25555 0.03751 0.08363 0.16854 0.01312 0.08095 -0.01493 0.05351 -0.12746 0.11070 -0.04919 0.06648 -0.02273 0.00867 -0.00010 0.01318 -0.00124 0.02105 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 14 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|14 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85945 0.93680 0.90912 1.14703 1.01481 1.27782 0.35998 0.21183 0.44886 1.13230 0.85950 0.93899 0.92292 1.17226 1.05883 1.22854 0.37828 0.33253 0.44337 1.13228 0.85953 0.94039 0.90113 1.06240 1.24557 1.15646 0.28424 0.44733 0.42397 1.13227 0.85953 0.93900 0.90805 1.17886 1.14854 1.13868 0.37695 0.35698 0.41356 1.13249 0.85919 0.97698 0.84675 1.05435 1.05740 1.28092 0.30595 0.24465 0.42383 1.17445 0.81399 0.74538 0.56537 0.88646 0.72846 0.93476 0.05868 -0.00103 0.17844 1.17445 0.81397 0.74743 0.56569 0.79713 0.85314 0.89859 0.02321 0.03417 0.13961 1.17443 0.81406 0.74535 0.53266 0.79317 0.93446 0.82504 0.03465 0.21812 0.04058 1.17440 0.81396 0.74681 0.58528 0.87580 0.86287 0.83600 0.16022 0.02689 0.09583 1.17416 0.81434 0.72156 0.70104 0.93035 0.93550 0.88154 0.25240 0.21690 0.15586 1.17461 0.81388 0.80454 0.46415 0.78499 0.79555 0.91760 0.11986 0.07990 0.15423 1.17433 0.81425 0.75160 0.66897 0.98609 0.70190 0.96367 0.20188 0.05917 0.19710 0.51135 0.24188 0.50973 0.23142 0.51375 0.25635 0.50202 0.24643 0.51237 0.26083 0.50176 0.20890 0.50865 0.26368 0.48592 0.17529 0.51299 0.25872 0.49330 0.16177 0.47091 0.16950 0.50978 0.23028 0.51778 0.26082 0.51987 0.27530 -0.5008 2.4769 0.3117 2.5462 -64.6864 -75.1384 -77.5838 -2.7455 -3.0581 -2.9580 7.7831 -2.6688 -5.1143 -2.7455 -3.0581 -2.9580 -32.3517 31.0322 -38.2779 -6.7133 14.0186 -3.0559 1.4117 14.0295 -7.8039 11.2082 -1070.7059 -1111.4471 -435.3409 -75.7846 -18.2881 7.6760 -19.7790 -21.7791 48.1484 -325.6257 -271.8470 -252.6745 -6.6036 4.3380 -3.1856 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 0 164.07189999999997 AuxInfo=1/0/N:10,12,11,8,9,6,7,5,3,4,2,1/CRV:3.3,8.1/rA:26OOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s8;s5s9;s1;s6;s7;s8;s9;s10;s10;s10;s2;s11;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891126 0.000000 4.819084 2.646422 0.000000 3.686184 4.451915 4.474954 0.000000 4.081656 5.248703 5.020955 2.690109 0.000000 2.475212 1.469426 2.356650 3.165056 3.821213 0.000000 1.469735 2.411828 3.805683 2.507209 3.583081 1.541703 0.000000 3.897402 2.449945 1.493665 3.024597 4.050422 1.552857 2.630448 0.000000 2.360978 3.849562 4.548665 1.450333 2.421572 2.617027 1.559415 3.205037 0.000000 4.537956 3.058370 2.495624 3.214727 5.070382 2.600992 3.145318 1.535095 3.741997 0.000000 2.849774 4.418032 4.808136 2.448464 1.260322 3.090671 2.553012 3.743020 1.526519 4.718661 0.000000 1.471782 2.998083 5.446538 4.852540 5.549185 3.272523 2.479895 4.695623 3.664560 5.077554 4.320422 0.000000 2.655846 2.115464 2.587115 3.596162 3.399419 1.112761 2.169861 2.168547 2.879853 3.527113 2.761961 3.639287 0.000000 2.129645 2.621360 4.144615 2.727196 4.463568 2.177452 1.109765 2.917605 2.185744 2.858401 3.499609 2.581470 3.087309 0.000000 4.251624 3.404078 2.130261 2.560880 3.278190 2.190762 2.981491 1.106002 2.995700 2.182448 3.284773 5.299148 2.441470 3.433250 0.000000 2.453092 4.546289 5.585859 2.107882 3.075461 3.511942 2.136654 4.226596 1.112312 4.563017 2.128606 3.592335 3.804529 2.477433 4.082324 0.000000 5.616862 3.972779 2.726723 3.872325 5.658726 3.545196 4.209568 2.185322 4.637801 1.107337 5.510674 6.177328 4.341686 3.946298 2.566339 5.489383 0.000000 4.387076 3.624507 3.446379 2.492551 4.788364 2.951701 2.945992 2.174172 3.231307 1.102963 4.419715 5.004782 3.894168 2.497609 2.475314 3.901581 1.780543 0.000000 4.541941 2.692329 2.798206 4.006851 5.874720 2.792248 3.321588 2.185000 4.277940 1.104248 5.340290 4.755206 3.824271 2.824005 3.100380 4.978999 1.796432 1.803986 0.000000 3.823858 0.997165 2.053566 4.988566 5.669582 1.975805 3.252988 2.432772 4.562130 3.107381 5.003808 3.960328 2.418602 3.472416 3.428108 5.371428 3.806334 3.918574 2.740604 0.000000 2.548505 4.470971 5.238060 3.455990 2.082848 3.360283 2.831548 4.349755 2.254569 5.423723 1.109319 3.960408 2.830366 3.860302 4.067211 2.579857 6.292240 5.222288 5.894455 5.104169 0.000000 5.715440 3.502003 0.988745 4.900712 5.600985 3.241865 4.593660 2.046189 5.220407 2.598734 5.533536 6.328563 3.532011 4.808634 2.488066 6.265522 2.406728 3.604933 2.969506 2.849333 6.070032 0.000000 4.290137 5.040355 4.670232 1.001340 2.079940 3.636289 3.218794 3.352859 1.984086 3.778687 2.327810 5.585093 3.816503 3.636104 2.579711 2.678398 4.265304 3.192433 4.695957 5.474469 3.433330 5.039483 0.000000 2.126767 2.320415 4.934497 5.280117 5.987452 3.059641 2.788523 4.447556 4.217362 4.847787 4.831817 1.102146 3.459283 2.858595 5.217947 4.381672 5.901629 5.004958 4.371592 3.188085 4.505107 5.810298 6.000549 0.000000 2.058800 3.911083 6.345054 5.650262 5.999918 4.166209 3.377799 5.657281 4.339081 6.146826 4.751042 1.101763 4.317049 3.606753 6.188864 4.117885 7.245590 6.058745 5.847759 4.821415 4.163476 7.265913 6.309353 1.815899 0.000000 2.132558 3.507678 5.902533 4.848793 6.007307 3.775504 2.747248 5.001619 3.833821 5.058341 4.794510 1.110088 4.369047 2.406559 5.623788 3.574586 6.150660 4.825518 4.662911 4.480518 4.610676 6.697045 5.700010 1.809757 1.805808 0.000000 0.9276101 0.7934178 0.5462160 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4818 LenP2D= 16566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.51D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.146910310004 -650.235390471424 -0.088480161420 -650.352866907299 -0.117476435875 -649.955456626614 0.397410280685 -650.362548497403 -0.407091870789 -650.403527762934 -0.040979265531 -650.403998363721 -0.000470600786 -650.404060206464 -0.000061842744 -650.404162728085 -0.000102521620 -650.404161998520 0.000000729565 -650.404163217790 -0.000001219270 -650.404163210302 0.000000007489 -650.404163265467 -0.000000055165 -650.404163266419 -0.000000000952 -650.404163266448 -0.000000000030 -650.404163266452 -0.000000000003 -650.404163266 16 6.481264836604e+02 -3.158454165855e+03 1.043675341306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97048129e-01 9.74482514e-01 1.22624090e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009297528 -0.003759879 -0.005530359 -0.004111033 0.020138504 0.004543495 -0.014793191 0.002574974 -0.025028954 -0.014346429 -0.018468842 0.012741812 -0.038899128 -0.059942912 -0.014715900 0.002598995 -0.013664790 0.009700290 0.007531005 -0.003228281 -0.009176938 0.012907021 -0.010975175 -0.002269195 0.007587208 0.002217626 0.010234012 0.002661436 -0.001756255 0.014489843 0.034716846 0.053159463 0.019622359 0.004526276 0.003347379 -0.011034832 0.001444946 -0.007307851 0.004485326 -0.001600470 -0.004111493 -0.001842632 0.001103709 0.007233008 0.006103919 -0.004309938 0.005230678 -0.011553411 -0.005797778 -0.003959285 -0.001771772 -0.000424392 0.000055722 -0.001739898 -0.001441000 0.005775046 -0.002038204 -0.004891903 0.000102700 -0.004509553 0.005127655 0.002939802 -0.006546748 -0.008945431 0.004386649 0.006426482 0.004244588 0.000591174 -0.000480027 -0.000286636 0.004586309 0.000800185 0.003844517 0.008518744 0.000346075 0.002255600 0.006316987 0.008744627 0.059942912 0.013455665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.425019863429 -650.425074633746 -0.000054770317 -650.425074060250 0.000000573496 -650.425075350762 -0.000001290513 -650.425160688719 -0.000085337957 -650.425160837996 -0.000000149277 -650.425160818029 0.000000019968 -650.425160871941 -0.000000053912 -650.425160879857 -0.000000007917 -650.425160880137 -0.000000000280 -650.425160880157 -0.000000000019 -650.425160880143 0.000000000014 -650.425160880 12 6.474673535152e+02 -3.124647121714e+03 1.027270565731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794121 -18.774506 -18.773253 -18.770001 -18.755446 -10.004754 -9.974150 -9.968977 -9.961285 -9.957045 -9.930041 -9.889645 -0.989547 -0.951428 -0.942421 -0.934916 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1.133209 1.163024 1.197869 1.217336 1.265958 1.281270 1.298623 1.419610 1.612221 1.668650 1.690450 1.757341 1.770749 22.392384 22.450854 22.533087 22.560765 22.605403 22.620389 22.639635 41.466859 41.486682 41.514215 41.539805 41.557022 29.117650 29.118856 29.117924 29.118375 29.118068 15.955351 15.957252 15.958810 15.960389 15.958454 15.958469 15.955963 2.555008 2.379381 2.581799 2.565998 2.669494 1.711342 1.648861 1.660591 1.610612 1.578490 1.629299 1.695876 1.495153 1.410662 1.389343 1.391296 1.622150 1.499229 1.587607 1.530094 1.801930 1.368590 1.519173 1.358513 1.646331 1.601392 1.314263 2.280320 1.973583 2.112619 2.075483 2.209337 2.227901 2.268279 2.209888 2.258229 2.038955 1.973916 1.651737 1.734946 1.819958 1.479957 1.406007 1.650785 1.476199 1.593663 1.399326 1.401981 1.481866 1.543163 1.631589 1.388544 1.904354 1.382490 1.475105 1.168462 1.654006 1.531881 1.573227 1.672554 1.557121 1.400330 1.679078 1.740136 2.318187 1.708400 1.853103 2.141732 1.749634 2.010425 1.876825 1.784845 1.918798 2.048397 2.154272 2.203653 2.315370 1.856044 2.888865 1.917215 2.079518 2.136259 1.973688 2.393009 2.498820 2.535681 2.504995 2.382705 2.513491 2.638906 2.780296 2.741374 2.813226 2.801495 2.977724 2.952393 2.719468 3.006086 2.748204 2.978793 3.007717 2.772695 2.874523 2.770871 2.936391 2.808444 2.679438 2.922682 2.805056 2.732895 2.615716 2.685424 2.736679 2.845430 2.656868 2.979331 3.087117 3.013931 3.183111 4.925594 4.672894 5.054314 5.082849 5.151971 57.413413 57.410251 57.392707 57.399931 57.390218 57.395260 57.372561 105.850818 105.848322 105.846960 105.845002 105.844230 6.474673535152D+02 PT2139S 2017-10-22T14:21:49.000+02:00 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 O O O O O C C C C C C C H H H H H H H H H H H H H H -0.298009 -0.467513 -0.453297 -0.452438 -0.182504 -0.084972 -0.047392 -0.112523 -0.178071 -0.783659 -0.109300 -0.518969 0.246770 0.258844 0.229908 0.251551 0.226796 0.289335 0.227675 0.338795 0.228299 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1.03656 1.06873 1.08901 1.10442 1.11813 1.12438 1.13321 1.16302 1.19787 1.21734 1.26596 1.28127 1.29862 1.41961 1.61222 1.66865 1.69045 1.75734 1.77075 22.39238 22.45085 22.53309 22.56076 22.60540 22.62039 22.63964 41.46686 41.48668 41.51421 41.53980 41.55702 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79412 -18.77451 -18.77325 -18.77000 -18.75545 -10.00475 -9.97415 -9.96898 -9.96129 -9.95704 -9.93004 -9.88964 -0.98955 -0.95143 -0.94242 -0.93492 -0.91427 -0.73032 -0.69376 -0.64094 -0.61598 -0.58310 -0.54952 -0.50545 -0.47548 -0.46925 -0.46153 -0.44669 -0.43517 -0.41298 -0.40356 -0.39230 -0.38300 -0.37737 -0.36403 -0.34343 -0.34022 -0.33975 -0.33242 -0.30508 -0.29540 -0.28677 -0.27231 -0.24317 -0.23437 -0.22943 -0.22029 -0.21099 -0.09792 0.01420 0.02945 0.07021 0.07489 0.09124 0.09614 0.10554 0.11074 0.11986 0.12858 0.13776 0.14187 0.15185 0.15522 0.16008 0.16893 0.17655 0.18404 0.19551 0.20191 0.20569 0.21001 0.21608 0.23929 0.26298 0.26996 0.28089 0.29220 0.30851 0.32502 0.32649 0.34363 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-0.12811 -0.50401 0.50403 0.65741 -1.56480 -0.14077 0.09059 -0.87638 -0.33128 -0.03297 0.45472 -0.13386 -0.51201 0.25324 -0.05125 -0.12360 -0.20152 -0.00639 -0.03373 0.15645 -0.00100 0.15651 -0.01608 0.04314 -0.14580 0.08369 -0.05465 -0.04806 -0.04255 0.00473 0.00516 0.01665 -0.00841 0.02213 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 14 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|14 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85943 0.93857 0.92312 1.13428 1.01116 1.26941 0.36426 0.23249 0.44780 1.13233 0.85948 0.94046 0.93150 1.11970 1.02483 1.29802 0.34001 0.33654 0.49655 1.13234 0.85952 0.93920 0.92454 0.97896 1.27845 1.18120 0.23191 0.50894 0.45717 1.13232 0.85948 0.94114 0.92253 1.21036 1.04747 1.18903 0.43808 0.27974 0.44944 1.13258 0.85913 0.98004 0.86624 1.04443 1.05121 1.25821 0.36441 0.23077 0.43403 1.17445 0.81399 0.74354 0.56933 0.88783 0.72493 0.93285 0.04274 -0.00268 0.17527 1.17447 0.81400 0.74399 0.57508 0.79393 0.84330 0.90171 0.02136 0.02361 0.16273 1.17450 0.81408 0.74778 0.54217 0.78289 0.93386 0.80835 0.04540 0.19990 0.02838 1.17441 0.81399 0.74472 0.58626 0.86218 0.85237 0.85529 0.14275 0.02041 0.09285 1.17421 0.81435 0.72453 0.69153 0.91685 0.93379 0.87354 0.23149 0.21693 0.14607 1.17469 0.81393 0.80479 0.47433 0.73906 0.82748 0.89350 0.16088 0.06860 0.14822 1.17438 0.81429 0.74998 0.67927 0.97824 0.70194 0.94629 0.20868 0.06996 0.18926 0.51395 0.25311 0.51344 0.24094 0.51675 0.26706 0.50487 0.24803 0.50980 0.29258 0.50475 0.22397 0.50654 0.25936 0.47072 0.15922 0.50572 0.25692 0.48573 0.16307 0.46868 0.16918 0.50801 0.22150 0.51452 0.26340 0.51333 0.28964 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 O O O O O C C C C C C C H H H H H H H H H H H H H H -0.312875 -0.479410 -0.492230 -0.469590 -0.221041 -0.062262 -0.054160 -0.077326 -0.145221 -0.723290 -0.105479 -0.512302 0.232941 0.245621 0.216191 0.247099 0.197619 0.271272 0.234099 0.370054 0.237363 0.351194 0.362140 0.270493 0.222074 0.197028 0.00000 -4.23822021e-01 4.16197288e-01 5.14901673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0772 1.0579 1.3087 1.9981 -60.1961 -77.9027 -77.2637 4.2233 -0.1592 -0.3223 11.5914 -6.1152 -5.4762 4.2233 -0.1592 -0.3223 -53.6799 30.8065 -26.9139 -8.5537 1.5579 -3.1610 -1.6385 11.7965 4.8918 0.7399 -1072.2846 -1164.7135 -426.0159 45.4801 19.7487 91.9325 -39.7497 10.3928 31.9926 -367.0721 -285.2302 -272.7617 -0.8881 25.1329 14.0885 0 -650.4251609 4.827E-9 5.987E-5 8.6179182,-4.5464789,-4.0714393,3.1398925,-0.1183459,-0.2396472 C01 [X(C7H14O5)] -0.423822 0.4161973 0.5149017 @ 0.000061994 0.000070009 -0.000002013 0.000178112 -0.000011042 0.000049979 0.000000706 0.000086950 -0.000083504 0.000005004 -0.000033954 -0.000008699 -0.000027110 0.000005096 0.000038598 -0.000231840 0.000049719 -0.000098981 0.000039242 -0.000199708 0.000097902 0.000007360 -0.000030053 0.000075676 -0.000050971 0.000182810 0.000061300 0.000058362 0.000010639 -0.000052522 0.000027039 -0.000068190 -0.000129473 0.000022937 0.000002654 0.000001379 0.000035351 -0.000009794 0.000009551 -0.000015004 0.000021657 -0.000014085 0.000024103 0.000035310 0.000009123 -0.000000054 -0.000033320 -0.000009913 -0.000012509 0.000008486 0.000021222 0.000004796 -0.000010837 0.000018829 -0.000001765 0.000011190 -0.000005231 -0.000096151 -0.000071656 0.000000509 -0.000027852 0.000003994 0.000024742 -0.000025707 -0.000023342 0.000016954 0.000014642 0.000031026 -0.000014571 -0.000003570 -0.000012561 -0.000000767 0.000010947 -0.000013379 -0.000007878 0.000001937 -0.000001704 0.000001874 164.07189999999997 AuxInfo=1/0/N:10,12,11,8,9,6,7,5,3,4,2,1/CRV:3.3,8.1/rA:26OOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s8;s5s9;s1;s6;s7;s8;s9;s10;s10;s10;s2;s11;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000193394 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07189999999997 0 1 AuxInfo=1/0/N:10,12,11,8,9,6,7,5,3,4,2,1/CRV:3.3,8.1/rA:26OOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s8;s5s9;s1;s6;s7;s8;s9;s10;s10;s10;s2;s11;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8188.inp" -scrdir="/scratch/" chk=000193394-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193394 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 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000743 0.000113 0.054150 0.014483 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.951994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.4840104887 148 344 148 48 48 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 26 26 26 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 0 164.07189999999997 AuxInfo=1/0/N:10,12,11,8,9,6,7,5,3,4,2,1/CRV:3.3,8.1/rA:26OOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s8;s5s9;s1;s6;s7;s8;s9;s10;s10;s10;s2;s11;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891126 0.000000 4.819085 2.646422 0.000000 3.686185 4.451915 4.474955 0.000000 4.081656 5.248703 5.020955 2.690109 0.000000 2.475212 1.469426 2.356651 3.165056 3.821213 0.000000 1.469736 2.411828 3.805683 2.507210 3.583081 1.541703 0.000000 3.897402 2.449945 1.493665 3.024596 4.050421 1.552857 2.630447 0.000000 2.360979 3.849562 4.548666 1.450333 2.421572 2.617027 1.559415 3.205037 0.000000 4.537957 3.058370 2.495625 3.214728 5.070382 2.600993 3.145318 1.535096 3.741998 0.000000 2.849774 4.418033 4.808136 2.448465 1.260322 3.090671 2.553012 3.743020 1.526519 4.718662 0.000000 1.471782 2.998083 5.446538 4.852541 5.549185 3.272522 2.479895 4.695623 3.664560 5.077554 4.320422 0.000000 2.655846 2.115464 2.587115 3.596162 3.399418 1.112760 2.169860 2.168546 2.879853 3.527113 2.761962 3.639287 0.000000 2.129645 2.621359 4.144615 2.727196 4.463568 2.177452 1.109765 2.917605 2.185744 2.858401 3.499609 2.581470 3.087308 0.000000 4.251624 3.404079 2.130261 2.560879 3.278190 2.190763 2.981491 1.106002 2.995700 2.182449 3.284773 5.299148 2.441469 3.433250 0.000000 2.453092 4.546289 5.585859 2.107882 3.075461 3.511941 2.136654 4.226596 1.112311 4.563017 2.128606 3.592335 3.804529 2.477433 4.082323 0.000000 5.616862 3.972780 2.726723 3.872324 5.658726 3.545197 4.209568 2.185322 4.637801 1.107337 5.510675 6.177328 4.341685 3.946299 2.566340 5.489383 0.000000 4.387077 3.624507 3.446379 2.492551 4.788365 2.951702 2.945992 2.174172 3.231308 1.102963 4.419716 5.004782 3.894168 2.497610 2.475315 3.901581 1.780543 0.000000 4.541941 2.692329 2.798206 4.006851 5.874720 2.792248 3.321588 2.185001 4.277940 1.104247 5.340291 4.755206 3.824271 2.824005 3.100381 4.978999 1.796432 1.803985 0.000000 3.823859 0.997166 2.053566 4.988566 5.669582 1.975805 3.252988 2.432772 4.562130 3.107380 5.003809 3.960328 2.418602 3.472416 3.428108 5.371428 3.806334 3.918574 2.740604 0.000000 2.548504 4.470970 5.238060 3.455990 2.082847 3.360283 2.831548 4.349755 2.254568 5.423722 1.109318 3.960407 2.830366 3.860302 4.067211 2.579857 6.292240 5.222288 5.894454 5.104169 0.000000 5.715440 3.502003 0.988744 4.900712 5.600984 3.241865 4.593659 2.046190 5.220407 2.598734 5.533536 6.328563 3.532010 4.808634 2.488066 6.265522 2.406728 3.604933 2.969506 2.849333 6.070032 0.000000 4.290137 5.040355 4.670232 1.001339 2.079941 3.636289 3.218794 3.352859 1.984085 3.778688 2.327811 5.585093 3.816502 3.636104 2.579711 2.678398 4.265304 3.192433 4.695956 5.474469 3.433330 5.039482 0.000000 2.126767 2.320415 4.934498 5.280118 5.987452 3.059641 2.788524 4.447556 4.217363 4.847787 4.831818 1.102145 3.459284 2.858595 5.217948 4.381673 5.901630 5.004959 4.371593 3.188085 4.505107 5.810299 6.000549 0.000000 2.058800 3.911083 6.345055 5.650262 5.999917 4.166208 3.377799 5.657281 4.339081 6.146826 4.751041 1.101763 4.317049 3.606753 6.188864 4.117885 7.245590 6.058745 5.847759 4.821415 4.163475 7.265913 6.309353 1.815898 0.000000 2.132558 3.507678 5.902534 4.848794 6.007307 3.775504 2.747248 5.001619 3.833822 5.058341 4.794510 1.110088 4.369047 2.406559 5.623788 3.574587 6.150660 4.825519 4.662911 4.480518 4.610676 6.697045 5.700010 1.809756 1.805807 0.000000 C7H14O5 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 0 164.07189999999997 AuxInfo=1/0/N:10,12,11,8,9,6,7,5,3,4,2,1/CRV:3.3,8.1/rA:26OOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4s7;s8;s5s9;s1;s6;s7;s8;s9;s10;s10;s10;s2;s11;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9276101 0.7934177 0.5462159 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= 5050 NPrTT= 25494 LenC2= 4818 LenP2D= 16566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.51D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.177532721124 -650.259346183957 -0.081813462833 -650.358686313942 -0.099340129985 -649.745583080907 0.613103233035 -650.356467431431 -0.610884350524 -650.424714925577 -0.068247494146 -650.425012466142 -0.000297540565 -650.425165725101 -0.000153258959 -650.425171331393 -0.000005606292 -650.425129857774 0.000041473620 -650.425129978613 -0.000000120840 -650.425130091414 -0.000000112801 -650.425130154649 -0.000000063234 -650.425130186023 -0.000000031375 -650.425130186494 -0.000000000471 -650.425130186514 -0.000000000020 -650.425130186520 -0.000000000005 -650.425130187 17 6.474675013054e+02 -3.124647497184e+03 1.027270855204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.93D-15 1.23D-09 XBig12= 1.19D+02 3.40D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 5.67D+01 1.86D+00. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 1.33D-01 3.78D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 5.41D-05 5.45D-04. 42 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 4.29D-09 5.26D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 2.95D-13 4.64D-08. 1 vectors produced by pass 6 Test12= 5.93D-15 1.23D-09 XBig12= 2.02D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.537 2.579 104.647 -3.488 1.639 79.406 140.368 -1.360 177.677 -6.647 8.668 133.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1038.400S 2017-10-22T14:26:15.000+02:00 -18.79412 -18.77450 -18.77324 -18.76998 -18.75544 -10.00475 -9.97416 -9.96898 -9.96127 -9.95705 -9.93004 -9.88964 -0.98954 -0.95142 -0.94241 -0.93491 -0.91426 -0.73033 -0.69375 -0.64094 -0.61599 -0.58310 -0.54951 -0.50545 -0.47548 -0.46925 -0.46153 -0.44669 -0.43517 -0.41298 -0.40355 -0.39230 -0.38300 -0.37736 -0.36402 -0.34343 -0.34022 -0.33975 -0.33242 -0.30508 -0.29539 -0.28677 -0.27231 -0.24316 -0.23436 -0.22943 -0.22028 -0.21097 -0.09792 0.01421 0.02945 0.07022 0.07489 0.09126 0.09616 0.10555 0.11074 0.11985 0.12858 0.13777 0.14187 0.15185 0.15522 0.16009 0.16893 0.17656 0.18405 0.19556 0.20192 0.20571 0.21001 0.21608 0.23931 0.26302 0.26997 0.28088 0.29220 0.30852 0.32502 0.32650 0.34365 0.35150 0.36448 0.37296 0.39959 0.40748 0.41341 0.43963 0.45119 0.46333 0.48193 0.49640 0.50725 0.53685 0.56818 0.62984 0.63761 0.66955 0.68924 0.70426 0.71345 0.75193 0.76600 0.78326 0.80574 0.81874 0.85531 0.87395 0.88884 0.89630 0.90259 0.91979 0.94621 0.96632 0.97121 0.98430 1.00191 1.03657 1.06872 1.08902 1.10440 1.11812 1.12439 1.13321 1.16302 1.19787 1.21733 1.26596 1.28127 1.29862 1.41962 1.61224 1.66865 1.69045 1.75733 1.77075 22.39238 22.45086 22.53308 22.56076 22.60540 22.62039 22.63964 41.46687 41.48669 41.51423 41.53982 41.55703 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 O O O O O C C C C C C C H H H H H H H H H H H H H H -0.312906 -0.479443 -0.492203 -0.469623 -0.221049 -0.062273 -0.054226 -0.077025 -0.145260 -0.723323 -0.105471 -0.512308 0.232960 0.245682 0.216065 0.247118 0.197604 0.271264 0.234086 0.370052 0.237375 0.351179 0.362120 0.270490 0.222080 0.197036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O C C C C C C C -0.312906 -0.109391 -0.141023 -0.107503 -0.221049 0.170687 0.191456 0.139040 0.101858 -0.020369 0.131903 0.177297 0.00000 -5.49327293e-01 1.90312989e-01 5.29032749e-01 9.55370342e+01 2.57884120e+00 1.04646899e+02 -3.48810830e+00 1.63916135e+00 7.94064100e+01 -13.9562 -3.6575 -0.0006 0.0004 0.0007 12.9724 36.4630 72.3216 85.1648 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 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 36.4291 72.2859 85.1454 106.5805 119.6980 156.3848 178.7008 191.7319 219.7668 236.8054 268.2413 275.9942 295.1966 305.9601 327.7397 353.3583 399.2847 442.4123 461.3486 486.9405 550.3724 603.8877 655.2196 702.2528 809.3553 811.3378 879.5177 892.0208 938.2338 971.0816 1002.8043 1037.2539 1059.2494 1068.9611 1076.5061 1096.9657 1114.6730 1117.6540 1156.3885 1185.3590 1205.1722 1239.8229 1264.6109 1300.9932 1303.4547 1313.0884 1317.7299 1324.1815 1362.8479 1375.9702 1383.8518 1402.0730 1429.7179 1451.2150 1461.5357 1485.9076 1488.7417 1603.4641 2948.2681 2952.2061 2953.2157 2979.8153 2990.5566 3009.5727 3020.6486 3068.7437 3071.3688 3103.6607 3118.2619 3392.9255 3467.3974 3590.1193 6.2843 4.5110 2.5490 3.4097 3.3077 4.4442 1.5939 2.7700 3.0597 1.2824 1.3554 3.6586 3.2875 3.5506 4.0846 4.0520 3.5437 3.2225 3.4881 1.2272 1.1524 2.6154 2.9291 4.4653 3.2458 3.6244 3.0162 5.3318 1.8645 2.6283 2.0534 2.8126 2.3970 2.6654 2.6353 2.2786 2.4566 1.3052 1.3640 1.3081 1.2921 1.2313 1.2607 1.1732 1.3592 1.3103 1.2174 1.2144 1.4817 1.4490 1.2907 1.5927 1.1369 1.0542 1.0505 1.0556 1.0534 7.9501 1.0824 1.0739 1.0452 1.0380 1.0852 1.0906 1.0859 1.0915 1.0962 1.1006 1.1053 1.0643 1.0641 1.0665 0.0049 0.0139 0.0109 0.0228 0.0279 0.0640 0.0300 0.0600 0.0871 0.0424 0.0575 0.1642 0.1688 0.1958 0.2585 0.2981 0.3329 0.3716 0.4374 0.1714 0.2057 0.5620 0.7409 1.2974 1.2527 1.4057 1.3747 2.4996 0.9670 1.4603 1.2166 1.7829 1.5846 1.7945 1.7993 1.6155 1.7984 0.9606 1.0746 1.0829 1.1057 1.1152 1.1879 1.1700 1.3606 1.3311 1.2455 1.2546 1.6215 1.6164 1.4563 1.8447 1.3693 1.3081 1.3221 1.3731 1.3755 12.0432 5.5432 5.5146 5.3708 5.4304 5.7185 5.8201 5.8378 6.0559 6.0925 6.2461 6.3320 7.2185 7.5378 8.0990 2.8241 1.7001 1.5116 3.4559 3.6648 7.4946 1.5924 3.3800 5.0394 1.9427 84.3952 19.1737 36.2583 11.9144 14.1839 4.6357 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