Gaussian 09 GINC-KIMIK2131 CBGUSER 000037026 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7642.inp" -scrdir="/scratch/" chk=000037026.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037026 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 16 16 16 14 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 0 0 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 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 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 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 8 12 35 12 5 8 22 6 12 21 10 11 8 9 23 24 13 14 15 25 16 26 18 27 19 28 17 29 17 30 31 20 32 20 33 34 1.2283 1.3553 0.9809 1.2264 1.4731 1.3898 1.0159 1.5112 1.5147 1.0976 1.3852 1.3852 1.522 1.4914 1.0978 1.0972 1.395 1.395 1.3949 1.0858 1.3949 1.0862 1.3947 1.0869 1.3949 1.0868 1.3946 1.0861 1.395 1.0861 1.086 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 5 5 8 4 4 4 6 6 12 5 5 10 8 8 8 9 9 23 1 1 4 7 7 13 6 6 15 6 6 16 2 2 3 9 9 18 9 9 19 10 10 17 11 11 17 15 15 16 13 13 20 14 14 20 18 18 19 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 8 22 22 6 12 21 12 21 21 10 11 11 9 23 24 23 24 24 4 7 7 13 14 14 15 25 25 16 26 26 3 5 5 18 27 27 19 28 28 17 29 29 17 30 30 16 31 31 20 32 32 20 33 33 19 34 34 111.9347 122.5267 117.7263 119.7402 111.1885 110.9485 106.1571 111.5133 109.9851 106.8131 119.2887 119.3 121.4114 113.8194 106.9947 110.9463 110.2196 109.5274 104.9347 124.6008 123.1896 112.2095 119.9979 120.0095 119.9927 119.293 122.3103 118.3892 119.2887 121.2524 119.4588 122.4633 114.5519 122.9417 120.0025 120.6724 119.3249 119.9984 120.7294 119.2721 120.0014 120.0051 119.9931 119.9975 120.0012 120.0013 120.008 120.0032 119.9888 120.0034 120.0053 119.9912 119.9986 120.007 119.9943 120.0044 120.0001 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 35 35 8 8 8 22 22 22 5 5 22 22 4 4 12 12 21 21 4 4 6 6 21 21 5 5 11 11 5 5 10 10 9 9 23 23 24 24 8 8 23 23 24 24 7 7 14 14 7 7 13 13 6 6 25 25 6 6 26 26 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 13 13 32 32 14 14 33 33 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 12 12 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 5 6 12 21 6 12 21 1 7 1 7 10 11 10 11 10 11 2 3 2 3 2 3 15 25 15 25 16 26 16 26 1 4 1 4 1 4 13 14 13 14 13 14 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 20 32 20 32 20 33 20 33 16 31 16 31 15 31 15 31 19 34 19 34 18 34 18 34 0.9061 178.5816 88.0544 -147.227 -31.5453 -90.9975 33.7211 149.4029 0.0098 -179.9149 179.0432 -0.8815 34.4261 -145.5958 -89.9739 90.0042 151.7196 -28.3023 -2.3219 175.3411 122.2128 -60.1242 -117.5962 60.0668 179.9917 1.0066 0.0141 -178.971 -179.9867 -0.0718 -0.0091 179.9058 -60.0031 119.9229 62.0005 -118.0735 175.9259 -4.1481 -89.9778 90.0055 149.8186 -30.1981 34.8557 -145.161 179.989 0.1719 0.0057 -179.8114 -179.9858 -0.1034 -0.0026 179.8799 -0.012 -179.7839 179.013 -0.7589 0.0019 179.9696 -179.9146 0.0531 -0.0007 -179.9406 179.8189 -0.1211 -0.0057 179.9647 -179.8899 0.0805 0.005 -179.9371 179.777 -0.1652 0.0 179.9422 -179.9677 -0.0255 -0.0076 -179.9702 179.9324 -0.0302 0.0108 179.9734 -179.9596 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9951 LenP2D= 32064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.38D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00081 0.00208 0.00333 0.00533 0.01022 0.01628 0.01705 0.02073 0.02144 0.02151 0.02154 0.02155 0.02158 0.02161 0.02163 0.02167 0.02169 0.02183 0.02187 0.02198 0.02219 0.02244 0.02292 0.02322 0.02519 0.04311 0.04629 0.05084 0.05955 0.06300 0.06412 0.07249 0.10546 0.13988 0.15360 0.15460 0.15752 0.15933 0.15986 0.15998 0.16000 0.16002 0.16004 0.16008 0.16038 0.16216 0.19104 0.19819 0.21288 0.21858 0.22009 0.22042 0.22085 0.22622 0.23192 0.23554 0.24481 0.24716 0.25655 0.26654 0.27375 0.29725 0.30854 0.32559 0.33128 0.33751 0.34129 0.34253 0.35138 0.35195 0.35214 0.35266 0.35269 0.35272 0.35279 0.35284 0.35303 0.35819 0.36438 0.39158 0.42245 0.42398 0.42519 0.43282 0.45105 0.45988 0.46404 0.46516 0.46584 0.46700 0.47050 0.47816 0.48561 0.49629 0.50875 0.51627 0.87473 0.92226 RFO step: Lambda=-1.87665265D-08. 1 2 3 0.00186096 0.00000194 0.00000000 0.00000094 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.39440 2.65096 1.87978 2.35513 2.76163 2.61543 1.93341 2.92448 2.89717 2.09014 2.67107 2.67801 2.92190 2.87082 2.08695 2.09122 2.68194 2.68511 2.67182 2.06978 2.66758 2.07153 2.67255 2.07336 2.66901 2.07368 2.67045 2.07087 2.67366 2.07036 2.07058 2.67148 2.07071 2.67417 2.07082 2.07030 1.91661 2.11423 2.07027 2.09744 1.99798 1.94171 1.86866 1.88718 1.88843 1.87554 2.11722 2.07931 2.08665 2.03114 1.83821 1.85205 1.94220 1.93501 1.85388 2.13978 2.11737 2.02571 2.11388 2.10181 2.06739 2.09709 2.09122 2.09479 2.09839 2.08980 2.09498 2.14076 1.94578 2.19585 2.10958 2.08447 2.08909 2.10912 2.08265 2.09136 2.09910 2.08913 2.09495 2.09742 2.08966 2.09610 2.08772 2.09783 2.09762 2.09646 2.09133 2.09538 2.09716 2.09199 2.09401 2.08666 2.09834 2.09817 0.01803 -3.08304 1.72915 -2.40824 -0.36376 -1.46608 0.67971 2.72419 -0.00877 3.10581 -3.09590 0.01868 0.22941 -2.91748 -1.94555 1.19074 2.31127 -0.83563 -0.50189 2.68177 1.70627 -1.39326 -2.54218 0.64148 3.13658 -0.01961 0.00031 3.12731 -3.13633 -0.00045 0.00005 3.13594 -2.87560 0.29263 -0.71539 2.45284 1.24587 -1.86909 -1.69320 1.43209 2.48441 -0.67348 0.42514 -2.73275 3.12573 -0.02635 0.00012 3.13122 -3.12603 0.02691 -0.00031 -3.13055 -0.00121 3.13793 -3.12818 0.01096 0.00048 -3.13655 -3.13539 0.01077 -0.00099 3.13480 -3.13207 0.00373 0.00138 -3.13412 3.13157 -0.00394 0.00173 3.13962 -3.13739 0.00049 -0.00137 -3.13925 3.13564 -0.00224 0.00204 3.13779 -3.13374 0.00200 -0.00224 -3.13798 3.13326 -0.00248 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 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0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00004 -0.00009 0.00015 -0.00013 -0.00003 0.00008 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00006 0.00005 -0.00002 0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00007 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00005 -0.00178 -0.00200 -0.00187 -0.00090 -0.00112 -0.00099 0.00047 0.00023 -0.00042 -0.00066 0.00286 0.00242 0.00306 0.00262 0.00305 0.00261 -0.00069 -0.00067 -0.00080 -0.00078 -0.00087 -0.00084 -0.00039 -0.00035 0.00005 0.00009 0.00040 0.00036 -0.00003 -0.00007 0.00022 0.00046 0.00025 0.00049 0.00030 0.00054 0.00013 0.00011 0.00009 0.00007 0.00007 0.00005 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00008 -0.00002 -0.00012 -0.00006 0.00004 -0.00003 0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00009 0.00002 0.00002 -0.00005 -0.00007 0.00001 0.00001 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.39439 2.65101 1.87978 2.35512 2.76159 2.61545 1.93341 2.92451 2.89706 2.09010 2.67109 2.67795 2.92192 2.87081 2.08694 2.09122 2.68194 2.68509 2.67180 2.06979 2.66759 2.07154 2.67254 2.07336 2.66904 2.07368 2.67047 2.07087 2.67366 2.07036 2.07058 2.67150 2.07070 2.67415 2.07082 2.07030 1.91662 2.11424 2.07025 2.09748 1.99802 1.94161 1.86882 1.88705 1.88840 1.87562 2.11722 2.07927 2.08668 2.03116 1.83823 1.85203 1.94219 1.93495 1.85393 2.13976 2.11743 2.02567 2.11387 2.10182 2.06738 2.09707 2.09125 2.09477 2.09839 2.08980 2.09499 2.14079 1.94571 2.19589 2.10959 2.08444 2.08910 2.10913 2.08269 2.09131 2.09909 2.08915 2.09495 2.09741 2.08967 2.09610 2.08774 2.09784 2.09760 2.09646 2.09134 2.09537 2.09716 2.09198 2.09403 2.08665 2.09833 2.09818 0.01806 -3.08299 1.72737 -2.41024 -0.36563 -1.46698 0.67859 2.72320 -0.00830 3.10604 -3.09631 0.01802 0.23228 -2.91506 -1.94249 1.19335 2.31432 -0.83302 -0.50258 2.68110 1.70546 -1.39404 -2.54305 0.64063 3.13619 -0.01997 0.00036 3.12740 -3.13592 -0.00009 0.00002 3.13586 -2.87538 0.29309 -0.71514 2.45333 1.24617 -1.86855 -1.69307 1.43220 2.48450 -0.67341 0.42521 -2.73270 3.12573 -0.02635 0.00014 3.13124 -3.12604 0.02689 -0.00034 -3.13059 -0.00129 3.13791 -3.12830 0.01091 0.00051 -3.13658 -3.13531 0.01078 -0.00100 3.13479 -3.13207 0.00371 0.00140 -3.13411 3.13159 -0.00392 0.00182 3.13963 -3.13737 0.00044 -0.00143 -3.13924 3.13565 -0.00216 0.00204 3.13778 -3.13374 0.00201 -0.00224 -3.13799 3.13326 -0.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.008573 0.001861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.840782e-08 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 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 8 12 35 12 5 8 22 6 12 21 10 11 8 9 23 24 13 14 15 25 16 26 18 27 19 28 17 29 17 30 31 20 32 20 33 34 1.2671 1.4028 0.9947 1.2463 1.4614 1.384 1.0231 1.5476 1.5331 1.1061 1.4135 1.4171 1.5462 1.5192 1.1044 1.1066 1.4192 1.4209 1.4139 1.0953 1.4116 1.0962 1.4143 1.0972 1.4124 1.0973 1.4131 1.0959 1.4148 1.0956 1.0957 1.4137 1.0958 1.4151 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 5 5 8 4 4 4 6 6 12 5 5 10 8 8 8 9 9 23 1 1 4 7 7 13 6 6 15 6 6 16 2 2 3 9 9 18 9 9 19 10 10 17 11 11 17 15 15 16 13 13 20 14 14 20 18 18 19 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 8 22 22 6 12 21 12 21 21 10 11 11 9 23 24 23 24 24 4 7 7 13 14 14 15 25 25 16 26 26 3 5 5 18 27 27 19 28 28 17 29 29 17 30 30 16 31 31 20 32 32 20 33 33 19 34 34 109.8138 121.1364 118.6176 120.1743 114.4759 111.2515 107.0666 108.1272 108.199 107.4607 121.3075 119.1358 119.556 116.3756 105.3215 106.1147 111.2797 110.8677 106.2197 122.6004 121.3166 116.0645 121.1162 120.4249 118.4526 120.1543 119.8179 120.0225 120.2289 119.7366 120.0337 122.6565 111.485 125.8131 120.8702 119.4312 119.6959 120.8436 119.327 119.8263 120.2697 119.6986 120.0316 120.1734 119.7285 120.0976 119.6177 120.1971 120.1849 120.1182 119.8244 120.0566 120.1585 119.8624 119.9782 119.5568 120.2261 120.2162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 35 35 8 8 8 22 22 22 5 5 22 22 4 4 12 12 21 21 4 4 6 6 21 21 5 5 11 11 5 5 10 10 9 9 23 23 24 24 8 8 23 23 24 24 7 7 14 14 7 7 13 13 6 6 25 25 6 6 26 26 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 13 13 32 32 14 14 33 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 12 12 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 3 5 6 12 21 6 12 21 1 7 1 7 10 11 10 11 10 11 2 3 2 3 2 3 15 25 15 25 16 26 16 26 1 4 1 4 1 4 13 14 13 14 13 14 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 20 32 20 32 20 33 20 33 16 31 16 31 15 31 15 31 19 34 19 34 18 34 18 1.0331 -176.6455 99.0731 -137.9823 -20.842 -84.0002 38.9445 156.0847 -0.5025 177.9497 -177.3818 1.0705 13.1444 -167.1595 -111.4718 68.2242 132.4259 -47.8781 -28.7561 153.654 97.7618 -79.828 -145.6562 36.7539 179.7126 -1.1238 0.0178 179.1814 -179.6984 -0.0256 0.0031 179.6759 -164.7598 16.7664 -40.9889 140.5374 71.3828 -107.0909 -97.0134 82.0528 142.3462 -38.5876 24.3589 -156.5749 179.0909 -1.5099 0.0068 179.4059 -179.1086 1.5419 -0.0179 -179.3675 -0.0694 179.7899 -179.2313 0.628 0.0274 -179.7109 -179.6444 0.6173 -0.0569 179.6111 -179.4545 0.2134 0.0792 -179.572 179.4255 -0.2257 0.0994 179.8867 -179.7595 0.0279 -0.0784 -179.8658 179.659 -0.1284 0.1171 179.7819 -179.5501 0.1148 -0.1282 -179.7931 179.5227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701881 0.000000 5.146276 2.263878 0.000000 2.319297 2.608940 3.620685 0.000000 2.888648 2.415952 2.412175 1.473135 0.000000 3.508876 3.503045 3.013098 2.462353 1.511216 0.000000 2.423271 4.592607 5.985099 2.418092 3.825017 4.569905 0.000000 1.228347 3.884023 4.798538 1.389781 2.510636 3.301602 1.522023 0.000000 3.055759 5.855487 7.118861 3.505601 4.813885 5.178808 1.491420 2.524751 0.000000 4.109020 3.946848 3.954437 2.830942 2.500152 1.385210 4.574503 3.653740 4.920985 0.000000 4.145856 4.541006 3.365786 3.672937 2.500258 1.385166 5.686716 4.296816 6.211550 2.416094 0.000000 4.243296 1.355258 1.226421 2.461672 1.514660 2.501357 4.805598 3.713453 5.963118 3.312859 3.313246 0.000000 4.011704 6.137790 7.421693 3.948695 5.186800 5.246259 2.500185 3.355160 1.395040 4.623781 6.333354 6.276398 0.000000 3.434391 7.015359 8.132798 4.580830 5.779786 6.135084 2.500292 3.355523 1.394994 6.008325 6.990390 7.025331 2.416152 0.000000 5.147050 5.240288 4.958911 4.189541 3.781974 2.399034 5.713413 4.851635 5.790273 1.394906 2.789835 4.536157 5.281751 6.778885 0.000000 5.176544 5.701131 4.503486 4.798760 3.782018 2.398958 6.637423 5.352673 6.920559 2.789731 1.394922 4.536387 6.828479 7.662825 2.415926 0.000000 5.607800 5.993425 5.187646 5.005750 4.281202 2.769986 6.648723 5.584573 6.735292 2.415802 2.416075 5.037579 6.365455 7.567090 1.394602 1.394956 0.000000 5.030416 7.482116 8.657047 5.252336 6.392307 6.248485 3.781854 4.585040 2.416056 5.515904 7.205534 7.551149 1.394746 2.789808 5.890014 7.495732 6.897137 0.000000 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6.407908 7.226864 4.735734 5.595096 3.453387 6.918489 8.565546 6.349702 2.177679 3.917794 8.033267 9.486778 9.254479 1.095770 3.439220 2.179666 7.161920 4.319959 5.527844 4.787688 5.991052 9.003568 2.502766 5.015081 8.083281 10.517931 10.142352 0.000000 6.499776 6.326733 8.264468 5.256307 6.358855 6.317839 4.727500 5.442937 3.453596 5.256638 7.635751 7.038468 3.917209 2.176453 5.805621 8.022189 7.216756 3.438517 1.095830 2.180156 7.190019 4.623138 4.839334 5.571526 4.206568 8.493834 5.014326 2.503805 5.329563 9.105494 7.815534 4.346825 0.000000 7.528544 6.117146 8.377009 5.883828 7.012898 7.331085 5.466430 6.295450 3.947369 6.560302 8.673797 7.212052 3.444332 3.443977 7.331515 9.269099 8.672582 2.181306 2.182486 1.095557 7.918433 4.966568 5.958986 5.958522 5.546921 9.372514 4.347568 4.348601 7.046795 10.337378 9.371082 2.514027 2.514023 0.000000 5.689160 0.994739 2.415235 3.640308 3.297505 4.067359 5.674348 4.910444 5.416732 4.693614 4.738540 1.975716 5.066881 6.030273 5.776938 5.812254 6.268532 5.390587 6.305817 6.010140 4.050248 3.248543 6.679490 5.896763 4.675572 4.740569 4.959072 6.604816 6.472537 6.528863 7.239284 5.527323 7.042557 6.564504 0.000000 0.4861173 0.2133261 0.1949253 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 10105 LenP2D= 32566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.05D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.560274537362 -897.418765975156 0.141508562205 -897.795593629842 -0.376827654686 -897.864559373941 -0.068965744099 -897.974092990544 -0.109533616602 -897.979212419760 -0.005119429217 -897.980098317557 -0.000885897796 -897.980302827403 -0.000204509846 -897.980314236150 -0.000011408747 -897.980210303512 0.000103932638 -897.980211383793 -0.000001080281 -897.980211129057 0.000000254736 -897.980211626635 -0.000000497578 -897.980211664713 -0.000000038078 -897.980211668813 -0.000000004100 -897.980211668936 -0.000000000122 -897.980211668980 -0.000000000045 -897.980211669 17 8.947826313801e+02 -4.993354082135e+03 1.751467344151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206515. IVT= 180540 IEndB= 180540 NGot= 4160749568 MDV= 3807706134 LenX= 3807706134 LenY= 3807652793 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.99228078e-02 -2.92732316e-01 -1.50338227e+00 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 8 8 8 7 6 6 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 1 1 1 1 -0.005315803 0.011164964 0.047464774 0.024555345 -0.010754104 -0.020538575 -0.035997389 0.002470365 0.007795192 -0.004113136 -0.000646608 0.006304326 0.024301021 -0.009361962 -0.006616607 0.000350232 -0.021196578 0.004547544 -0.000615580 -0.015364357 -0.005419600 -0.003560601 -0.008842870 -0.046466165 -0.005389696 -0.007792784 0.001940856 0.004228084 0.008831604 -0.014979164 -0.008918160 0.005145943 0.011457591 0.006720119 0.008223440 0.015339367 -0.002875313 0.005093355 -0.007568898 0.005331950 -0.002876998 0.009277672 0.003966610 0.005591908 -0.009174289 -0.007153204 0.005412537 0.008265897 -0.002417402 0.012955133 -0.000727555 -0.000756455 0.007742048 -0.008708579 0.007222184 0.000576563 0.008061699 0.009488623 0.009569041 -0.000052624 -0.002177501 0.000483924 0.006548910 0.000178736 -0.003792023 -0.001912024 0.002013925 -0.003452016 0.005063582 -0.003365138 -0.000781554 -0.005603042 0.004364800 -0.005117197 -0.001859069 -0.001210875 -0.004890593 0.003902012 -0.005206129 -0.001695593 -0.004667374 -0.002247316 -0.004650365 0.003553981 0.002538145 0.003517624 -0.004986752 -0.003335661 0.003113235 0.004544540 -0.000967084 0.006656658 -0.000405615 0.000275774 0.004565693 -0.005041157 0.004592506 0.000253062 0.004777967 0.004874609 0.004842778 -0.000235671 -0.009380221 -0.004994272 -0.003883152 0.047464774 0.010467340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.000176897760 -898.000204224318 -0.000027326558 -898.000204057673 0.000000166645 -898.000204312109 -0.000000254437 -898.000204341057 -0.000000028948 -898.000204345859 -0.000000004802 -898.000204346251 -0.000000000392 -898.000204346281 -0.000000000030 -898.000204346269 0.000000000013 -898.000204346 9 8.935731715084e+02 -5.005407933085e+03 1.758053017448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206515. IVT= 180540 IEndB= 180540 NGot= 4160749568 MDV= 3807706134 LenX= 3807706134 LenY= 3807652793 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85920 0.97269 0.86107 1.23624 1.07011 1.07194 0.38973 0.37293 0.29931 1.13235 0.85941 0.95272 0.88332 1.18975 1.25859 1.00052 0.42118 0.50791 0.22272 1.13255 0.85913 0.97891 0.85320 1.05866 1.01980 1.29423 0.23530 0.35530 0.42889 1.15913 0.83114 0.82006 0.73115 0.95156 1.12780 1.04095 0.14013 0.39484 0.22273 1.17426 0.81403 0.72730 0.67955 0.79503 0.94167 0.89639 0.04456 0.12616 0.08774 1.17441 0.81393 0.75640 0.40365 0.92142 0.86607 0.78934 -0.19267 -0.15266 0.18348 1.17421 0.81411 0.72107 0.72225 0.85610 0.91842 0.92823 0.10090 0.21436 0.20041 1.17459 0.81413 0.79305 0.25647 0.90167 0.75547 0.80985 0.06413 0.13208 0.08417 1.17440 0.81397 0.75395 0.40604 0.79597 0.89213 0.89319 0.15421 -0.15149 -0.14815 1.17438 0.81400 0.75161 0.56165 0.93965 0.89702 0.77763 0.20401 0.03637 0.22888 1.17438 0.81406 0.75237 0.55608 0.91711 0.92313 0.77572 0.09977 0.14232 0.20703 1.17470 0.81387 0.81045 0.25345 0.82747 0.71626 0.87162 0.08061 0.17130 0.09786 1.17440 0.81406 0.75209 0.54892 0.79319 0.91831 0.89829 0.21764 0.21780 0.06551 1.17440 0.81405 0.75222 0.55240 0.79199 0.89591 0.92105 0.20646 0.06651 0.20995 1.17442 0.81414 0.75568 0.52255 0.92035 0.91191 0.77112 0.03169 0.10717 0.22003 1.17442 0.81414 0.75592 0.52433 0.93534 0.89747 0.77000 0.14065 -0.00760 0.22147 1.17442 0.81417 0.75598 0.53431 0.90903 0.91930 0.77305 -0.00394 0.12882 0.23336 1.17442 0.81415 0.75636 0.52181 0.78344 0.89749 0.92042 0.19473 0.00304 0.15625 1.17442 0.81415 0.75641 0.52212 0.78407 0.91941 0.89859 0.19878 0.16072 -0.00625 1.17442 0.81417 0.75535 0.53925 0.79152 0.90355 0.90659 0.22437 0.06252 0.06663 0.49981 0.19599 0.48355 0.14418 0.50604 0.24279 0.50682 0.24604 0.51485 0.23693 0.51337 0.23047 0.51554 0.24433 0.51488 0.24383 0.51602 0.25832 0.51569 0.25563 0.51573 0.25429 0.51569 0.25464 0.51565 0.25402 0.51544 0.25281 0.46999 0.14054 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 31 32 33 34 35 O O O N C C 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 H H H H -0.265746 -0.428474 -0.215960 -0.419501 -0.286691 0.436645 -0.650056 0.214400 0.415789 -0.385214 -0.361975 0.182415 -0.400219 -0.384940 -0.229046 -0.226152 -0.238501 -0.222116 -0.222423 -0.238372 0.304198 0.372276 0.251167 0.247146 0.248223 0.256157 0.240125 0.241293 0.225666 0.228679 0.229983 0.229675 0.230322 0.231757 0.389473 0.00000 1.01248343e+00 1.01870734e+00 -1.32443938e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5735 2.5893 -3.3664 4.9659 -115.1812 -112.6045 -113.3477 -4.4854 -4.5349 10.2504 -1.4701 1.1066 0.3635 -4.4854 -4.5349 10.2504 -23.0196 36.2673 -49.2924 13.0327 41.1010 26.0164 15.2375 11.0551 4.4965 -6.2617 -5065.4257 -1764.6230 -1252.4487 355.9256 218.7896 333.9112 -95.2151 467.5935 -139.1516 -1060.5103 -974.8432 -565.6093 -78.5784 85.4599 118.5118 0 -898.0002043 6.306E-9 1.624E-5 -1.0929791,0.8227289,0.2702502,-3.3347751,-3.3715735,7.6209164 C01[X(C16H15N1O3)] 1.0124834 1.0187073 -1.3244394 @ 0.000017651 -0.000001058 -0.000050310 0.000012879 0.000007421 -0.000015806 -0.000003806 -0.000000899 -0.000011076 -0.000036744 0.000008132 -0.000017938 0.000013960 -0.000067475 -0.000041769 -0.000021160 0.000054119 0.000019000 -0.000010399 0.000016701 -0.000017828 -0.000001440 -0.000005045 0.000074623 0.000013234 0.000004062 0.000007415 0.000010762 -0.000004486 -0.000005094 0.000008231 -0.000023262 -0.000001123 -0.000000199 0.000012595 0.000032629 0.000005268 0.000004779 -0.000011283 -0.000005946 -0.000026106 0.000007802 0.000001252 -0.000000079 0.000007837 -0.000001211 0.000000026 0.000006937 -0.000000651 -0.000006388 -0.000006224 -0.000003902 -0.000009536 0.000001916 0.000010383 0.000010261 -0.000009377 -0.000000370 0.000018934 0.000019733 -0.000003670 0.000005332 -0.000006541 0.000002050 0.000001028 -0.000009334 0.000004278 -0.000010656 0.000000101 -0.000000550 -0.000004304 -0.000005906 -0.000008837 -0.000004309 0.000001506 0.000001189 -0.000001605 -0.000011028 -0.000001548 0.000006534 -0.000000154 -0.000000202 0.000002566 0.000002179 -0.000004367 -0.000003736 0.000008837 -0.000002197 -0.000003837 0.000001111 -0.000005385 -0.000007733 0.000008377 0.000004129 0.000012738 0.000001601 -0.000001986 -0.000000628 0.000008832 0.000003425 0.000005679 0.000006416 0.000005877 0.000010235 0.000003940 254.17609999999985 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000037026 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6579.inp" -scrdir="/scratch/" chk=000037026-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 000037026 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 16 16 16 14 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 0 0 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 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 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| 0.000138 0.000045 0.094692 0.029216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.284920e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.7815139909 230 540 230 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 35 35 35 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 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777501 0.000000 4.928802 2.325495 0.000000 2.326074 2.660950 3.624801 0.000000 2.828315 2.427713 2.477843 1.461390 0.000000 3.670431 3.283059 3.191909 2.530737 1.547567 0.000000 2.456168 4.773432 5.951004 2.487331 3.861793 4.762153 0.000000 1.267060 3.963246 4.685145 1.384027 2.478483 3.443225 1.546202 0.000000 3.762918 4.578101 6.262643 2.856958 4.306997 5.046134 1.519174 2.604936 0.000000 4.165461 3.872412 4.407972 2.904637 2.581896 1.413469 4.723923 3.723708 4.714173 0.000000 4.573904 4.155679 3.279757 3.820268 2.557114 1.417141 6.049852 4.629377 6.444163 2.445878 0.000000 4.134207 1.402830 1.246279 2.471899 1.533115 2.494348 4.850272 3.664422 5.056314 3.532966 3.112191 0.000000 4.727158 4.414314 6.350801 3.479774 4.848386 5.767656 2.559385 3.528009 1.419220 5.556474 7.148360 5.195230 0.000000 4.462992 5.175310 6.913263 3.499610 4.812330 5.133805 2.552079 3.392656 1.420901 4.417797 6.530275 5.671735 2.440217 0.000000 5.349671 5.064918 5.404006 4.313700 3.879193 2.450444 5.982706 5.038675 5.913373 1.413864 2.822753 4.708009 6.798318 5.376879 0.000000 5.672502 5.283348 4.530425 4.975185 3.861881 2.452603 7.075029 5.739201 7.365250 2.825075 1.411623 4.400108 8.149310 7.212245 2.444377 0.000000 6.007248 5.670662 5.459002 5.177929 4.383582 2.836217 7.050909 5.913992 7.143108 2.451579 2.449928 5.064719 8.002158 6.722530 1.413143 1.414843 0.000000 6.004733 4.883257 7.062766 4.478914 5.740387 6.471064 3.860935 4.763502 2.464548 6.067387 7.851842 5.910153 1.414253 2.822049 7.171679 8.731444 8.437233 0.000000 5.797046 5.581270 7.572580 4.493125 5.708820 5.911183 3.854418 4.662394 2.464059 5.042702 7.291747 6.332983 2.821402 1.412380 5.838758 7.861765 7.232193 2.444321 0.000000 6.461051 5.449836 7.643605 4.912990 6.126384 6.537968 4.370877 5.232960 2.851818 5.840690 7.919727 6.443667 2.450523 2.450634 6.737021 8.600336 8.083476 1.413685 1.415112 0.000000 2.385864 3.278736 2.675070 2.075519 1.106055 2.165066 4.054651 2.537394 4.838014 3.343394 2.750162 2.142755 5.446853 5.468060 4.528357 4.109234 4.838422 6.497484 6.514024 6.974882 0.000000 3.235625 2.299531 3.907487 1.023116 2.148182 3.040987 2.626635 2.094224 2.429728 3.133933 4.388794 2.671656 2.782368 3.044001 4.511558 5.456904 5.511316 3.596620 3.801977 4.039909 2.973408 0.000000 2.607407 5.745541 6.782911 3.272378 4.534080 5.222085 1.104366 2.124326 2.178366 5.053081 6.452348 5.705697 3.399351 2.748851 6.171095 7.359402 7.241986 4.589112 4.127848 4.883730 4.615487 3.536982 0.000000 2.806603 5.086980 6.175496 3.084115 4.372893 5.499813 1.106623 2.136634 2.174901 5.651340 6.723228 5.173103 2.694792 3.439147 6.962432 7.855792 7.964014 4.094002 4.617333 4.882690 4.413477 3.220691 1.768324 0.000000 3.979488 3.788077 4.832699 2.530573 2.787274 2.176500 3.976767 3.275738 3.753668 1.095281 3.438843 3.762131 4.627048 3.345893 2.179055 3.920295 3.443088 5.085966 3.953360 4.795589 3.639560 2.529252 4.319868 4.964665 0.000000 4.716943 4.275848 2.805242 4.163060 2.743655 2.179691 6.420510 4.919592 6.954944 3.438596 1.096208 3.019664 7.568330 7.230176 3.918952 2.177926 3.443064 8.360229 8.053896 8.586533 2.615100 4.808745 6.879714 6.945439 4.343733 0.000000 4.726769 4.398016 6.176942 3.652571 4.937732 6.085976 2.765184 3.632388 2.179049 6.115782 7.399374 5.128752 1.097174 3.436000 7.440473 8.525003 8.547263 2.177452 3.918535 3.442118 5.396208 3.080998 3.707286 2.472153 5.295624 7.667976 0.000000 4.242617 5.686058 7.171191 3.684820 4.873453 4.973051 2.750639 3.392875 2.179565 4.145147 6.300123 5.959394 3.435177 1.097343 4.955132 6.858939 6.285921 3.919352 2.177314 3.443405 5.432762 3.492963 2.570691 3.771261 3.139879 7.062383 4.343586 0.000000 5.987377 5.760559 6.375734 4.941943 4.756211 3.440732 6.301481 5.582774 6.054392 2.176044 3.918599 5.593565 6.968117 5.274391 1.095857 3.439010 2.178981 7.190496 5.561383 6.549883 5.458568 5.003585 6.397499 7.346248 2.504830 5.014799 7.734696 4.787215 0.000000 6.493263 6.099644 5.021589 5.945054 4.730589 3.443031 8.066096 6.677081 8.422154 3.920642 2.174128 5.128338 9.190307 8.300781 3.438929 1.095586 2.180996 9.788474 8.956333 9.681088 4.832190 6.464581 8.337047 8.803167 5.015844 2.503598 9.519005 7.931421 4.347082 0.000000 7.008468 6.688331 6.457286 6.244952 5.479270 3.931921 8.028453 6.943007 8.074534 3.444817 3.443118 6.121541 8.956875 7.534428 2.180631 2.182031 1.095706 9.317669 7.957010 8.853210 5.911765 6.545553 8.152470 8.974312 4.348519 4.348609 9.553803 7.036878 2.512709 2.515164 0.000000 6.825388 5.198827 7.417166 5.233430 6.407908 7.226864 4.735734 5.595096 3.453387 6.918490 8.565546 6.349702 2.177679 3.917794 8.033267 9.486779 9.254479 1.095771 3.439220 2.179666 7.161920 4.319960 5.527845 4.787688 5.991052 9.003568 2.502766 5.015081 8.083281 10.517931 10.142352 0.000000 6.499776 6.326733 8.264468 5.256307 6.358855 6.317839 4.727500 5.442938 3.453596 5.256639 7.635752 7.038468 3.917208 2.176453 5.805621 8.022190 7.216756 3.438516 1.095830 2.180156 7.190018 4.623137 4.839333 5.571525 4.206568 8.493835 5.014326 2.503805 5.329564 9.105494 7.815534 4.346825 0.000000 7.528543 6.117145 8.377009 5.883827 7.012898 7.331084 5.466430 6.295450 3.947368 6.560302 8.673797 7.212051 3.444331 3.443977 7.331515 9.269099 8.672581 2.181305 2.182486 1.095556 7.918432 4.966568 5.958985 5.958522 5.546920 9.372514 4.347567 4.348601 7.046795 10.337378 9.371081 2.514027 2.514022 0.000000 5.689160 0.994739 2.415234 3.640308 3.297505 4.067358 5.674348 4.910444 5.416732 4.693614 4.738540 1.975716 5.066882 6.030273 5.776937 5.812254 6.268531 5.390587 6.305817 6.010141 4.050248 3.248543 6.679490 5.896763 4.675572 4.740569 4.959073 6.604816 6.472536 6.528862 7.239283 5.527324 7.042556 6.564504 0.000000 C16H15NO3 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 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4861172 0.2133261 0.1949253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 10105 LenP2D= 32566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.05D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.609511873903 -897.435486924537 0.174024949366 -897.823312720037 -0.387825795500 -897.846655282433 -0.023342562396 -897.987365031329 -0.140709748896 -897.998566795816 -0.011201764487 -897.999766309151 -0.001199513335 -897.999978545648 -0.000212236498 -898.000003214464 -0.000024668816 -898.000146186041 -0.000142971577 -898.000145932631 0.000000253411 -898.000146536848 -0.000000604218 -898.000146663298 -0.000000126450 -898.000146715588 -0.000000052290 -898.000146721511 -0.000000005924 -898.000146721652 -0.000000000141 -898.000146721641 0.000000000011 -898.000146721628 0.000000000014 -898.000146722 18 8.935736098536e+02 -5.005408582100e+03 1.758053311534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036405. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.63D+02 6.87D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.29D+02 3.44D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.93D-01 7.43D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.18D-04 1.13D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.57D-08 1.77D-05. 9 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.25D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.15D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.902 -1.990 187.562 -22.643 -6.779 147.288 338.158 13.224 377.950 -63.554 -22.265 283.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2834.800S Thu May 4 17:30:16 2017 -18.82921 -18.78359 -18.73429 -14.03281 -10.05475 -10.00590 -9.97081 -9.93059 -9.92700 -9.91975 -9.91960 -9.91869 -9.91857 -9.91812 -9.91747 -9.91136 -9.91069 -9.91062 -9.91026 -9.90905 -1.03433 -0.95534 -0.95000 -0.85773 -0.79217 -0.78218 -0.73086 -0.70779 -0.68700 -0.67895 -0.66324 -0.64265 -0.58526 -0.55899 -0.55837 -0.54710 -0.53725 -0.53187 -0.49394 -0.47488 -0.47370 -0.43358 -0.42939 -0.42722 -0.42447 -0.41627 -0.40939 -0.39943 -0.39397 -0.38707 -0.38208 -0.37679 -0.37423 -0.36375 -0.35778 -0.34586 -0.33226 -0.32669 -0.32215 -0.31429 -0.31188 -0.30535 -0.30393 -0.29331 -0.25759 -0.24065 -0.23986 -0.23016 -0.22609 -0.22132 -0.20285 -0.07199 -0.05374 -0.05228 -0.04237 -0.03681 -0.02315 0.01978 0.06943 0.07636 0.08521 0.08907 0.09583 0.10415 0.11425 0.12018 0.12243 0.12719 0.12755 0.13591 0.14044 0.14244 0.14950 0.15281 0.15944 0.16675 0.16931 0.17566 0.19030 0.20065 0.20921 0.21749 0.22202 0.22751 0.23264 0.24554 0.25276 0.25691 0.26231 0.27476 0.27550 0.28111 0.28526 0.29773 0.30332 0.30664 0.32130 0.32673 0.32862 0.33744 0.34212 0.34702 0.35456 0.35933 0.36050 0.36775 0.36816 0.37138 0.38040 0.38781 0.38982 0.39938 0.40088 0.40243 0.40675 0.42016 0.42412 0.42819 0.43575 0.44739 0.46265 0.46736 0.47198 0.47578 0.48338 0.49827 0.50625 0.51638 0.52834 0.53481 0.54094 0.55914 0.58459 0.59318 0.60069 0.60553 0.61733 0.62168 0.63463 0.64215 0.64945 0.66299 0.67243 0.69418 0.69682 0.70927 0.72483 0.73193 0.74814 0.75170 0.77932 0.79394 0.82434 0.83108 0.84362 0.87166 0.88877 0.89543 0.89680 0.91386 0.91634 0.93220 0.94200 0.94665 0.97354 0.98328 1.00448 1.02070 1.04233 1.06912 1.08532 1.08856 1.11360 1.12253 1.13304 1.15193 1.18671 1.21349 1.24225 1.25744 1.29859 1.30822 1.35535 1.40237 1.46122 1.48623 1.53550 1.59780 1.68248 1.69118 22.27643 22.31234 22.43275 22.44439 22.52942 22.54008 22.55170 22.55289 22.61647 22.62572 22.65460 22.65832 22.66495 22.68195 22.76473 22.77879 31.50188 41.43505 41.52032 41.55637 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 31 32 33 34 35 O O O N C C 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 H H H H -0.265773 -0.428470 -0.215960 -0.419463 -0.286925 0.436947 -0.650195 0.214560 0.416044 -0.385299 -0.362029 0.182417 -0.400202 -0.385005 -0.229078 -0.226198 -0.238508 -0.222119 -0.222463 -0.238383 0.304242 0.372218 0.251155 0.247132 0.248201 0.256162 0.240104 0.241267 0.225686 0.228702 0.229988 0.229674 0.230340 0.231757 0.389474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.265773 -0.038997 -0.215960 -0.047245 0.017317 0.436947 -0.151908 0.214560 0.416044 -0.137098 -0.105868 0.182417 -0.160098 -0.143738 -0.003392 0.002505 -0.008520 0.007556 0.007877 -0.006626 0.00000 1.01593707e+00 7.61802024e-01 -1.48471363e+00 1.98901788e+02 -1.98992165e+00 1.87561968e+02 -2.26434610e+01 -6.77934953e+00 1.47288295e+02 -12.1481 -6.7306 -3.9808 -2.1930 -0.0004 -0.0002 0.0008 15.4338 22.7351 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.6883 14.0080 22.5228 34.7504 41.1494 52.9236 66.9877 92.6550 123.1490 203.2105 206.9674 253.2755 280.9653 318.4785 324.7940 369.2839 401.4901 402.3600 429.9649 472.1608 487.5483 533.8102 563.4364 579.8269 606.1936 614.1838 617.3324 625.6262 649.9864 654.9836 691.2823 704.4036 706.3381 747.9159 764.2734 828.8133 838.0394 847.9768 854.1141 858.5445 916.6906 923.7431 928.6794 937.8712 978.6142 980.9831 989.5948 989.9233 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