Gaussian 09 GINC-KIMIK2064 CBGUSER 000274872 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:14,18,7,16,15,11,10,13,9,8,17,12,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s4;s5;s6;s8;s9s12;s7;s10;s11s15;s1s12;s17;s7;s7;s8;s9;s10;s11;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17946.inp" -scrdir="/scratch/" chk=000274872.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274872 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 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 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 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 (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 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 18 18 18 17 3 5 7 4 8 6 9 6 10 11 14 19 20 12 21 13 22 15 23 16 24 13 17 25 26 27 28 16 29 30 18 31 32 33 1.2125 1.4227 1.4195 1.476 1.4412 1.3976 1.4514 1.3938 1.4384 1.4018 1.3959 1.5268 1.1151 1.1146 1.3982 1.0856 1.395 1.0882 1.3929 1.0845 1.3943 1.0883 1.4097 1.5007 1.0931 1.098 1.0958 1.0983 1.4083 1.0903 1.0879 1.503 1.0971 1.0976 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 2 2 2 14 14 19 3 3 12 4 4 13 5 5 15 6 6 16 8 8 13 9 9 12 7 7 7 26 26 27 10 10 16 11 11 15 1 1 12 17 17 17 31 31 32 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 7 7 4 8 8 6 9 9 6 10 10 5 11 11 14 19 20 19 20 20 12 21 21 13 22 22 15 23 23 16 24 24 13 17 17 12 25 25 26 27 28 27 28 28 16 29 29 15 30 30 12 18 18 31 32 33 32 33 33 107.7523 124.3722 124.5427 108.8673 129.5651 121.5056 106.9958 119.6607 133.3424 109.0207 129.5569 121.3662 107.1054 133.2093 119.6852 112.4426 108.2276 108.3179 110.4768 110.5401 106.6258 117.4867 120.8984 121.6138 118.7197 120.4388 120.8407 117.4409 121.3179 121.2411 118.7544 120.2266 121.019 121.3768 121.2397 117.3807 121.2474 120.0878 118.6618 111.7901 111.3051 111.6877 107.6026 106.6698 107.5304 121.695 119.3451 118.9598 121.0557 119.7716 119.1727 121.3804 121.3383 117.2733 112.2765 111.4048 110.693 107.854 107.6106 106.7562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 5 5 7 7 3 3 7 7 3 3 3 5 5 5 2 2 8 8 2 2 4 4 3 3 9 9 3 3 6 6 2 2 10 10 2 2 6 6 4 4 5 5 2 2 2 19 19 19 20 20 20 3 3 21 21 4 4 22 22 5 5 23 23 6 6 24 24 8 8 17 17 8 8 13 13 10 10 29 29 1 1 1 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 18 18 4 8 4 8 6 10 6 10 14 19 20 14 19 20 6 9 6 9 12 21 12 21 5 11 5 11 13 22 13 22 4 11 4 11 15 23 15 23 16 24 16 24 26 27 28 26 27 28 26 27 28 13 17 13 17 12 25 12 25 16 29 16 29 15 30 15 30 9 25 9 25 1 18 1 18 11 30 11 30 31 32 33 31 32 33 -4.9979 177.8846 -165.1001 17.7823 5.08 -177.6664 165.1399 -17.6065 77.7036 -159.9857 -44.7502 -79.1233 43.1874 158.4229 3.0021 -177.3186 -179.604 0.0753 176.7963 -3.5762 -0.0043 179.6233 0.1186 -179.9961 -179.4982 0.387 -0.3987 179.935 179.1796 -0.4867 -3.2075 176.8888 179.2721 -0.6316 -176.5323 3.3767 0.4266 -179.6643 -179.4391 0.5223 0.4346 -179.604 -59.4499 -179.8131 59.986 179.52 59.1568 -61.0441 61.7406 -58.6225 -178.8234 0.2639 179.637 -179.3608 0.0123 0.6636 -178.704 -179.6715 0.9609 -0.0484 -179.9888 -179.9576 0.1021 -0.0656 179.9073 179.9733 -0.0537 -0.6081 178.7683 179.9955 -0.6281 -152.7841 28.2297 26.6132 -152.3731 -0.1349 179.892 179.8057 -0.1674 -133.6794 105.2264 -13.399 45.3074 -75.7869 165.5877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8689 LenP2D= 28764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00410 0.00449 0.00687 0.00714 0.01604 0.01662 0.01711 0.01720 0.01766 0.01796 0.02021 0.02036 0.02068 0.02079 0.02085 0.02113 0.02127 0.02142 0.02149 0.02168 0.02191 0.02687 0.03636 0.04061 0.05365 0.05576 0.05632 0.07129 0.07299 0.09618 0.12924 0.15151 0.15985 0.15992 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16021 0.16052 0.16118 0.17073 0.22004 0.22192 0.22479 0.22641 0.23603 0.23824 0.24521 0.24677 0.24941 0.24999 0.25002 0.25351 0.25843 0.29733 0.31913 0.32072 0.32130 0.33306 0.33670 0.33882 0.33911 0.33967 0.34077 0.34257 0.34338 0.34459 0.34795 0.35015 0.35041 0.35081 0.35150 0.35469 0.35604 0.35887 0.38148 0.40659 0.41690 0.42227 0.42425 0.42660 0.42938 0.45375 0.45517 0.46078 0.46223 0.46536 0.50326 0.86475 RFO step: Lambda=-1.46658750D-07. 1 2 3 0.00132822 0.00000131 0.00000000 0.00000117 0.00000098 0.00000098 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 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 A59 A60 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 D85 2.39625 2.66316 2.66004 2.77592 2.72296 2.66007 2.74782 2.67656 2.72194 2.66915 2.67433 2.92010 2.08865 2.08891 2.68413 2.06799 2.65341 2.06995 2.66703 2.06919 2.66430 2.07031 2.70489 2.83579 2.06814 2.08645 2.08869 2.08623 2.69173 2.07087 2.06945 2.88873 2.09020 2.09009 2.07952 1.89405 2.19519 2.19257 1.90073 2.25605 2.12639 1.86392 2.08130 2.33797 1.90211 2.25794 2.12312 1.86379 2.33235 2.08705 1.97553 1.88733 1.88886 1.92427 1.92480 1.85883 2.06266 2.11527 2.10524 2.08080 2.10282 2.09956 2.05312 2.12739 2.10266 2.07707 2.10470 2.10141 2.09861 2.12448 2.06009 2.11659 2.11879 2.04780 1.93707 1.92486 1.93616 1.88997 1.88446 1.88979 2.11975 2.08112 2.08231 2.10623 2.09325 2.08370 2.10991 2.09437 2.07890 1.93809 1.94110 1.89940 1.87866 1.90326 1.90272 -0.01777 3.12756 -3.10539 0.03995 0.01799 -3.12825 3.10571 -0.04054 1.53957 -2.60643 -0.59939 -1.53904 0.59814 2.60518 0.01063 -3.13236 -3.13437 0.00583 3.13129 -0.01481 -0.00613 3.13095 0.00033 3.14068 -3.13958 0.00078 -0.00218 3.13950 3.13756 -0.00395 -0.01119 3.13143 3.13463 -0.00594 -3.13039 0.01470 0.00603 -3.13207 -3.13809 0.00273 0.00214 -3.14022 -1.04647 -3.14096 1.04856 3.12023 1.02574 -1.06793 1.07238 -1.02211 -3.11578 0.00295 -3.14147 -3.13416 0.00461 -0.00089 -3.14028 3.14063 0.00123 -0.00256 3.14150 3.13559 -0.00353 0.00124 3.14062 -3.13958 -0.00020 0.00052 3.14000 -3.13835 0.00113 -3.13434 0.00965 0.00448 -3.13471 -0.00105 -3.14044 3.13807 -0.00133 -2.08988 2.10162 0.00528 1.04933 -1.04236 -3.13870 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00013 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00007 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00010 -0.00001 -0.00002 -0.00004 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00022 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00009 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00006 -0.00021 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00007 -0.00003 -0.00001 -0.00004 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00009 0.00001 0.00002 0.00005 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00006 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00008 -0.00010 -0.00009 -0.00003 -0.00006 0.00005 0.00011 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00022 0.00025 -0.00009 -0.00004 -0.00013 0.00012 0.00004 0.00010 -0.00018 -0.00010 0.00216 0.00224 0.00019 0.00002 -0.00215 -0.00231 -0.00144 -0.00143 -0.00143 0.00129 0.00130 0.00130 0.00011 0.00010 0.00003 0.00002 -0.00013 0.00011 -0.00004 0.00020 0.00001 0.00005 0.00002 0.00006 -0.00002 -0.00019 -0.00003 -0.00020 -0.00012 -0.00015 0.00003 0.00000 0.00015 0.00005 -0.00004 -0.00014 0.00000 0.00005 0.00004 0.00009 0.00006 0.00009 0.00010 0.00008 0.00010 0.00011 0.00005 0.00007 0.00008 0.00005 -0.00001 -0.00019 -0.00024 0.00003 -0.00010 0.00020 0.00008 0.00004 0.00002 0.00014 0.00011 -0.00004 -0.00001 -0.00008 -0.00006 -0.00004 0.00008 0.00001 0.00013 -0.00128 -0.00119 -0.00133 -0.00124 -0.00001 -0.00003 0.00002 0.00000 0.00048 0.00041 0.00039 0.00039 0.00032 0.00030 -0.00009 0.00005 0.00003 0.00008 0.00002 -0.00003 -0.00005 0.00000 0.00006 -0.00001 -0.00002 -0.00011 0.00002 0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00023 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00012 0.00006 0.00007 0.00002 -0.00005 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00006 -0.00001 -0.00003 0.00003 0.00008 0.00007 0.00004 -0.00006 -0.00004 -0.00009 -0.00002 0.00002 0.00000 0.00001 -0.00006 0.00004 0.00001 -0.00009 0.00007 0.00000 -0.00006 0.00006 0.00009 -0.00028 0.00019 -0.00008 0.00004 0.00003 0.00005 0.00015 0.00002 -0.00007 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0.00001 -0.00009 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00005 -0.00044 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00009 0.00005 0.00001 -0.00001 -0.00007 -0.00009 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00004 -0.00006 0.00000 -0.00003 0.00003 -0.00001 0.00008 0.00006 -0.00002 -0.00002 -0.00010 0.00000 0.00002 -0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00004 0.00005 -0.00026 0.00021 -0.00005 0.00012 -0.00007 -0.00004 0.00012 -0.00004 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00008 -0.00011 0.00003 0.00037 0.00011 -0.00021 -0.00013 -0.00037 0.00023 -0.00076 -0.00009 0.00274 0.00342 0.00041 0.00014 -0.00308 -0.00336 -0.00238 -0.00235 -0.00240 0.00170 0.00174 0.00169 0.00080 0.00085 0.00019 0.00024 -0.00056 -0.00079 0.00018 -0.00004 -0.00054 -0.00006 -0.00059 -0.00012 -0.00023 0.00038 -0.00017 0.00045 0.00008 -0.00031 0.00033 -0.00006 0.00011 0.00031 -0.00019 0.00000 -0.00027 -0.00031 0.00025 0.00021 0.00005 0.00003 -0.00002 -0.00003 -0.00005 -0.00010 0.00011 0.00009 0.00004 -0.00061 0.00022 -0.00038 0.00044 -0.00019 0.00007 -0.00080 -0.00055 0.00026 0.00018 0.00007 -0.00002 -0.00019 -0.00012 -0.00014 -0.00008 0.00062 0.00038 -0.00017 -0.00042 -0.00216 -0.00253 -0.00135 -0.00172 -0.00008 -0.00015 0.00001 -0.00006 0.00206 0.00191 0.00169 0.00242 0.00227 0.00206 2.39639 2.66323 2.66009 2.77598 2.72297 2.66002 2.74774 2.67657 2.72200 2.66913 2.67430 2.92008 2.08866 2.08893 2.68407 2.06801 2.65331 2.06994 2.66700 2.06917 2.66426 2.07030 2.70494 2.83534 2.06814 2.08644 2.08867 2.08622 2.69170 2.07086 2.06944 2.88864 2.09025 2.09010 2.07951 1.89398 2.19509 2.19255 1.90075 2.25607 2.12636 1.86394 2.08131 2.33794 1.90212 2.25798 2.12307 1.86379 2.33231 2.08708 1.97552 1.88740 1.88892 1.92425 1.92478 1.85873 2.06266 2.11530 2.10522 2.08083 2.10277 2.09959 2.05314 2.12737 2.10267 2.07707 2.10467 2.10144 2.09866 2.12422 2.06030 2.11653 2.11891 2.04774 1.93702 1.92498 1.93612 1.88995 1.88444 1.88978 2.11978 2.08113 2.08227 2.10621 2.09328 2.08369 2.10998 2.09427 2.07893 1.93846 1.94121 1.89920 1.87853 1.90289 1.90294 -0.01853 3.12747 -3.10264 0.04336 0.01841 -3.12811 3.10262 -0.04389 1.53719 -2.60879 -0.60179 -1.53734 0.59987 2.60687 0.01143 -3.13151 -3.13418 0.00607 3.13073 -0.01560 -0.00595 3.13091 -0.00021 3.14062 -3.14017 0.00066 -0.00241 3.13988 3.13739 -0.00351 -0.01110 3.13112 3.13496 -0.00600 -3.13028 0.01500 0.00584 -3.13206 -3.13836 0.00242 0.00239 -3.14001 -1.04642 -3.14093 1.04854 3.12020 1.02569 -1.06803 1.07249 -1.02202 -3.11574 0.00235 -3.14125 -3.13454 0.00505 -0.00108 -3.14021 3.13982 0.00069 -0.00230 -3.14150 3.13566 -0.00354 0.00105 3.14050 -3.13973 -0.00028 0.00114 3.14038 -3.13852 0.00071 -3.13651 0.00713 0.00313 -3.13642 -0.00113 -3.14059 3.13807 -0.00139 -2.08782 2.10352 0.00697 1.05176 -1.04009 -3.13664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000019 0.005343 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.731211e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 18 18 18 17 3 5 7 4 8 6 9 6 10 11 14 19 20 12 21 13 22 15 23 16 24 13 17 25 26 27 28 16 29 30 18 31 32 33 1.268 1.4093 1.4076 1.469 1.4409 1.4076 1.4541 1.4164 1.4404 1.4125 1.4152 1.5452 1.1053 1.1054 1.4204 1.0943 1.4041 1.0954 1.4113 1.095 1.4099 1.0956 1.4314 1.5006 1.0944 1.1041 1.1053 1.104 1.4244 1.0959 1.0951 1.5287 1.1061 1.106 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 A59 A60 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 2 2 2 14 14 19 3 3 12 4 4 13 5 5 15 6 6 16 8 8 13 9 9 12 7 7 7 26 26 27 10 10 16 11 11 15 1 1 12 17 17 17 31 31 32 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 7 7 4 8 8 6 9 9 6 10 10 5 11 11 14 19 20 19 20 20 12 21 21 13 22 22 15 23 23 16 24 24 13 17 17 12 25 25 26 27 28 27 28 28 16 29 29 15 30 30 12 18 18 31 32 33 32 33 33 108.5209 125.775 125.625 108.904 129.2624 121.8333 106.7947 119.2495 133.9558 108.9828 129.3707 121.646 106.7871 133.6336 119.5792 113.1895 108.136 108.2237 110.2526 110.2832 106.5028 118.1818 121.1962 120.6214 119.2213 120.4829 120.2958 117.6353 121.8906 120.4738 119.0076 120.5906 120.4017 120.2417 121.7237 118.0344 121.2715 121.3979 117.3305 110.9857 110.2861 110.9336 108.2871 107.9715 108.2767 121.4528 119.2395 119.3075 120.6781 119.9346 119.3872 120.8888 119.9987 119.1123 111.0444 111.2169 108.8279 107.6395 109.0488 109.0176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 7 7 3 3 7 7 3 3 3 5 5 5 2 2 8 8 2 2 4 4 3 3 9 9 3 3 6 6 2 2 10 10 2 2 6 6 4 4 5 5 2 2 2 19 19 19 20 20 20 3 3 21 21 4 4 22 22 5 5 23 23 6 6 24 24 8 8 17 17 8 8 13 13 10 10 29 29 1 1 1 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 18 4 8 4 8 6 10 6 10 14 19 20 14 19 20 6 9 6 9 12 21 12 21 5 11 5 11 13 22 13 22 4 11 4 11 15 23 15 23 16 24 16 24 26 27 28 26 27 28 26 27 28 13 17 13 17 12 25 12 25 16 29 16 29 15 30 15 30 9 25 9 25 1 18 1 18 11 30 11 30 31 32 33 31 32 -1.0182 179.196 -177.9255 2.2888 1.0309 -179.2358 177.9439 -2.3227 88.2109 -149.3376 -34.3426 -88.1807 34.2709 149.2658 0.6091 -179.4708 -179.5861 0.3339 179.41 -0.8485 -0.3515 179.39 0.0187 179.948 -179.8844 0.0449 -0.1247 179.8798 179.769 -0.2265 -0.641 179.4178 179.6011 -0.3401 -179.3581 0.842 0.3458 -179.4541 -179.7995 0.1562 0.1227 -179.9216 -59.9584 -179.9636 60.078 178.7759 58.7706 -61.1878 61.4428 -58.5624 -178.5208 0.1691 -179.9929 -179.574 0.2641 -0.0507 -179.9249 179.9448 0.0707 -0.1469 -180.005 179.656 -0.2022 0.0711 179.9443 -179.8848 -0.0116 0.0297 179.9087 -179.8143 0.0648 -179.5847 0.5531 0.2568 -179.6054 -0.0601 -179.934 179.798 -0.0759 -119.7411 120.4138 0.3024 60.1223 -59.7227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:14,18,7,16,15,11,10,13,9,8,17,12,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s4;s5;s6;s8;s9s12;s7;s10;s11s15;s1s12;s17;s7;s7;s8;s9;s10;s11;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079263 0.000000 4.732109 1.422716 0.000000 5.000486 2.329643 1.441184 0.000000 6.967109 1.419453 2.295747 2.324605 0.000000 6.445165 2.326981 2.325164 1.451394 1.438440 0.000000 6.684043 1.475991 2.563933 3.736933 2.563069 3.734983 0.000000 3.586761 2.551574 1.397622 2.477007 3.665859 3.659571 3.169232 0.000000 4.218888 3.640044 2.451039 1.393756 3.704004 2.612651 4.971727 2.861342 0.000000 8.361290 2.552279 3.670230 3.662130 1.401771 2.476516 3.171440 5.007261 5.002592 0.000000 7.492306 3.638965 3.706647 2.613344 2.450841 1.395946 4.971948 5.002418 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3.468127 3.475274 6.609776 6.820275 2.787037 2.622230 3.936145 2.354477 0.000000 4.882006 4.505381 3.465057 2.186317 4.298749 2.983089 5.918040 3.971080 1.095368 5.473971 3.292018 3.463209 2.173282 6.636684 5.612249 4.699515 4.686972 6.046124 6.545151 6.153589 5.065385 0.000000 9.046987 2.888226 4.214721 4.518727 2.197298 3.491696 2.959582 5.432858 5.924725 1.094971 3.975067 6.638201 6.832397 3.487827 2.181343 3.464677 7.975922 8.243863 2.364787 3.950920 5.636190 6.455282 0.000000 7.520656 4.504985 4.296047 2.978117 3.467538 2.186565 5.917319 5.467561 3.290919 3.975724 1.095561 5.621462 4.692598 6.635920 3.456959 2.179764 7.062335 8.190640 6.150329 6.546128 6.442766 2.822042 5.070566 0.000000 2.451029 5.292400 3.899534 3.437482 5.730709 4.799307 6.389590 3.443154 2.184138 7.107502 5.574817 2.164481 1.094411 7.005929 7.620012 6.965658 2.662549 4.184884 7.246754 6.236148 4.345436 2.526888 7.900563 5.303773 0.000000 6.544137 2.799662 3.246634 4.402738 3.821035 4.686796 2.197471 3.366584 5.388812 4.502560 5.926863 4.579238 5.450332 1.104103 5.766350 6.376277 5.374205 5.151859 3.110127 2.552688 2.987412 6.337673 4.367271 6.722642 6.424050 0.000000 7.969718 3.461548 4.371665 5.583361 4.368399 5.581644 2.189467 4.614874 6.746814 4.613317 6.746388 5.970605 6.898868 1.105285 5.962027 6.898141 6.733657 6.295795 2.525138 2.524351 4.052635 7.690933 4.063453 7.690272 7.921518 1.790681 0.000000 7.971293 2.799712 3.824306 4.687807 3.243081 4.400379 2.196723 4.502905 5.927736 3.363822 5.388152 5.777697 6.376298 1.103986 4.569779 5.448843 6.822651 6.772525 2.549680 3.109923 4.354210 6.723882 2.995737 6.337013 7.418530 1.786059 1.790468 0.000000 10.366446 4.696735 5.687783 5.340850 3.412105 3.918634 5.278267 7.075638 6.542545 2.168796 3.447346 8.007440 7.766018 5.776232 1.095856 2.181279 9.474443 10.051575 4.794514 6.248512 7.563755 6.670766 2.501954 4.351324 8.714617 6.487837 6.462545 5.090685 0.000000 9.756217 5.294695 5.726579 4.787616 3.904867 3.430019 6.394445 7.097849 5.562890 3.455138 2.174388 7.623546 6.948870 7.011642 2.181530 1.095108 9.119488 10.039332 6.240803 7.250980 7.883522 5.289688 4.354789 2.510780 7.693321 7.421051 7.928994 6.430925 2.498202 0.000000 3.154229 5.182140 4.315081 5.329327 6.456951 6.563066 5.174883 2.971292 5.294113 7.708953 7.904862 2.913776 4.252313 5.706939 8.856211 8.946128 2.185066 1.106085 6.035643 4.306653 2.422358 6.297308 7.928617 8.254608 4.659656 5.153906 6.036011 6.677488 9.830532 9.970944 0.000000 3.159750 5.174532 4.307462 5.325658 6.445647 6.556277 5.149672 2.961064 5.295884 7.693773 7.898815 2.913628 4.256938 5.211964 8.842780 8.936776 2.187195 1.106028 6.173132 4.504495 2.398159 6.301032 7.909116 8.251682 4.668168 4.382392 5.576045 6.097252 9.815020 9.962087 1.785537 0.000000 2.518429 6.516242 5.478974 6.294790 7.731959 7.651992 6.618874 4.074573 5.944574 9.047990 8.932349 3.516696 4.665916 6.896575 10.129554 10.083621 2.152556 1.100435 7.578088 5.862395 3.714199 6.838333 9.342481 9.138008 4.724336 6.131002 7.252456 7.800293 11.143588 11.069006 1.796911 1.796515 0.000000 0.8209270 0.2611526 0.2023208 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8668 LenP2D= 28643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.06D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.376292469390 -747.409306636462 -0.033014167072 -747.600187869627 -0.190881233165 -747.660901031155 -0.060713161528 -747.700745113703 -0.039844082548 -747.702319243577 -0.001574129874 -747.702567673212 -0.000248429634 -747.702614302155 -0.000046628944 -747.702620348993 -0.000006046838 -747.702638029009 -0.000017680015 -747.702638109209 -0.000000080200 -747.702638264644 -0.000000155435 -747.702638361618 -0.000000096974 -747.702638377738 -0.000000016120 -747.702638378330 -0.000000000592 -747.702638378454 -0.000000000125 -747.702638378472 -0.000000000018 -747.702638378 17 7.445760251845e+02 -4.178106761614e+03 1.466116966953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20382820e+00 1.41298658e+00 -5.14446771e-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 27 28 29 30 31 32 33 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 -0.047576333 -0.048446839 0.039483854 -0.001048837 -0.004664321 0.010088711 0.014735071 0.001015771 -0.005913705 0.010608071 0.013108145 -0.002374736 -0.013075893 0.000285299 -0.004156177 -0.009140560 0.011052976 -0.001047423 -0.000019579 -0.001317011 -0.012575736 0.008529328 0.007732887 -0.003776127 -0.001698931 -0.008343291 0.001549065 -0.007264526 0.008519318 -0.000872076 -0.002707515 -0.008579643 0.001562906 -0.013842528 -0.000014165 0.002000514 -0.003695153 -0.012959431 0.003884309 0.000644976 0.001246897 0.007853664 0.012960605 -0.000287525 0.000025231 0.008831994 -0.007338136 0.000478008 0.043741425 0.036150933 -0.031915707 -0.011151493 0.010611624 -0.009343494 -0.005142989 -0.002439742 0.002442330 0.004937937 -0.002069862 0.001845521 -0.003111696 0.005187154 -0.001121673 0.000678843 -0.004771600 0.000515584 0.002920979 0.006468580 -0.001243832 -0.000209782 -0.005023618 0.000819971 -0.002039892 0.000595378 0.000057561 -0.004351554 -0.001803330 0.000710437 -0.000240560 0.006402204 -0.001122230 0.004264050 -0.001639797 0.000213273 0.003658873 0.001110998 -0.000270548 0.003730676 -0.003437234 0.000309744 0.004161615 0.000528584 -0.003412867 0.002889965 0.005291237 0.002691571 -0.000976585 -0.002172440 0.002614074 0.048446839 0.011707162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.713780958576 -747.713915572868 -0.000134614292 -747.713913112389 0.000002460479 -747.713916417341 -0.000003304952 -747.713946586401 -0.000030169060 -747.713946612367 -0.000000025966 -747.713946836043 -0.000000223675 -747.713946947268 -0.000000111225 -747.713946977162 -0.000000029894 -747.713946978498 -0.000000001336 -747.713946978624 -0.000000000127 -747.713946978633 -0.000000000009 -747.713946979 12 7.439005956201e+02 -4.155884281604e+03 1.455371225600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744995 -14.052573 -9.984076 -9.957452 -9.951020 -9.950019 -9.920202 -9.918917 -9.918649 -9.915555 -9.914283 -9.913101 -9.912420 -9.911979 -9.905987 -9.905377 -9.903003 -9.897039 -0.939119 -0.914357 -0.784860 -0.778051 -0.734561 -0.703574 -0.690187 -0.679510 -0.658387 -0.651541 -0.606023 -0.581252 -0.557884 -0.538167 -0.529559 -0.500582 -0.477519 -0.457289 -0.444869 -0.425520 -0.422009 -0.412822 -0.408647 -0.396119 -0.393200 -0.391182 -0.389933 -0.384608 -0.361343 -0.354599 -0.350433 -0.347389 -0.331588 -0.328221 -0.324475 -0.323200 -0.307059 -0.305444 -0.304392 -0.283583 -0.257525 -0.235279 -0.203323 -0.195143 -0.186483 -0.093215 -0.045282 -0.037327 -0.014883 0.018392 0.059767 0.080081 0.081455 0.089588 0.100927 0.106346 0.106546 0.107327 0.119058 0.127301 0.131401 0.132782 0.134839 0.142472 0.149001 0.160316 0.162995 0.170915 0.171888 0.180692 0.191981 0.198739 0.213040 0.217616 0.222206 0.228027 0.233726 0.237530 0.241454 0.248782 0.254859 0.261912 0.266002 0.272661 0.277375 0.284672 0.288232 0.292950 0.306064 0.313886 0.317647 0.331210 0.339378 0.345599 0.349651 0.354569 0.361453 0.364527 0.369556 0.372593 0.375578 0.379291 0.392723 0.399612 0.404641 0.410796 0.414084 0.419841 0.427292 0.432180 0.442477 0.444397 0.461107 0.470301 0.481896 0.485452 0.492461 0.517341 0.520587 0.531329 0.541065 0.563523 0.568105 0.593744 0.605714 0.612883 0.629738 0.640004 0.648849 0.654910 0.700899 0.702732 0.722769 0.741611 0.749613 0.772816 0.801678 0.828329 0.847561 0.861243 0.890021 0.906620 0.925366 0.932321 0.940189 0.958986 0.974533 0.988881 1.004763 1.014439 1.030334 1.057083 1.061135 1.063142 1.077277 1.089196 1.096893 1.108798 1.110155 1.141931 1.152954 1.178848 1.198577 1.206379 1.224501 1.246683 1.269989 1.299384 1.317493 1.403189 1.444789 1.466754 1.566112 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0.01251 -0.01278 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|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 1.13255 0.85915 0.97638 0.86721 1.22421 1.18262 0.95561 0.35006 0.32293 0.35832 1.15912 0.83104 0.81485 0.74189 0.96134 0.96882 1.16877 0.10319 0.08375 0.41838 1.17432 0.81377 0.75835 0.33604 0.89563 0.87973 0.81992 -0.08278 -0.04521 0.20358 1.17430 0.81377 0.74988 0.46079 0.91501 0.90882 0.80156 -0.12229 -0.10485 0.21905 1.17434 0.81381 0.76107 0.33722 0.88575 0.88905 0.81397 -0.07416 -0.03222 0.20322 1.17427 0.81380 0.74733 0.44688 0.91261 0.90484 0.81674 -0.12098 -0.11865 0.22399 1.17429 0.81429 0.73299 0.64307 0.96850 0.75893 0.91383 0.20073 0.07028 0.11467 1.17429 0.81391 0.74006 0.60479 0.91199 0.93810 0.78877 0.08498 0.17913 0.26879 1.17436 0.81400 0.74757 0.57053 0.92051 0.93606 0.76292 0.06961 0.15967 0.24208 1.17431 0.81411 0.74477 0.53662 0.90272 0.93556 0.79988 0.03624 0.16004 0.26537 1.17437 0.81403 0.75046 0.55922 0.91690 0.93677 0.75986 0.06496 0.17843 0.23933 1.17437 0.81390 0.75171 0.47936 0.89703 0.91383 0.78889 -0.15271 -0.26062 0.22421 1.17437 0.81402 0.75053 0.56840 0.93619 0.92297 0.75229 0.13255 0.12392 0.22734 1.17424 0.81438 0.72638 0.68186 0.93183 0.90679 0.87056 0.23705 0.18772 0.13018 1.17442 0.81413 0.75507 0.54187 0.93474 0.90687 0.75529 0.12168 -0.02225 0.24379 1.17439 0.81416 0.75148 0.52917 0.92114 0.91318 0.77594 0.06712 0.05347 0.25373 1.17465 0.81382 0.79144 0.35701 0.90086 0.88396 0.66473 0.07415 0.06782 0.17966 1.17420 0.81425 0.72615 0.71874 0.93727 0.88137 0.91707 0.25748 0.16928 0.19914 0.51461 0.25926 0.51504 0.26139 0.51660 0.23693 0.51531 0.24554 0.51559 0.24950 0.51563 0.24608 0.50942 0.21460 0.50970 0.25715 0.50877 0.27153 0.50946 0.25512 0.51577 0.25993 0.51566 0.25828 0.50552 0.25847 0.50573 0.25965 0.50593 0.23166 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 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 -0.229046 -0.251152 0.246651 0.183967 0.227951 0.199147 -0.391601 -0.504816 -0.397318 -0.369617 -0.394336 0.370035 -0.402574 -0.660980 -0.225616 -0.253798 0.091896 -0.794946 0.226132 0.223567 0.246465 0.239152 0.234908 0.238289 0.275980 0.233149 0.219693 0.235420 0.224292 0.226065 0.236013 0.234616 0.262410 0.00000 1.46076651e+00 1.65325040e+00 -1.51764217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7129 4.2021 -0.3857 5.6207 -117.4844 -90.4172 -110.3347 -10.4439 1.4894 -2.2802 -11.4056 15.6616 -4.2560 -10.4439 1.4894 -2.2802 152.2301 -20.7731 -2.6479 22.0638 52.6663 -9.6211 -10.3776 -0.9742 0.2073 -3.6887 -5438.9128 -1603.2880 -205.1405 -301.4272 37.9084 12.0471 -25.4744 5.0561 -1.7117 -1116.9617 -932.8517 -337.3712 -11.6661 1.0706 9.8621 0 -747.713947 8.859E-9 3.328E-5 -8.4798065,11.6440154,-3.1642089,-7.7647639,1.1073603,-1.6953075 C01 [X(C16H15N1O1)] 1.4607665 1.6532504 -0.1517642 @ -0.000028961 -0.000012716 0.000008849 0.000019142 -0.000001835 -0.000110774 -0.000043164 0.000009507 0.000063032 0.000024527 -0.000006897 0.000015186 0.000012845 0.000032666 0.000010366 -0.000007702 -0.000037796 0.000042617 -0.000004713 -0.000003178 0.000081114 -0.000023878 -0.000024759 -0.000065243 -0.000041299 0.000009624 -0.000053402 0.000017355 -0.000024915 -0.000030545 0.000007326 0.000011564 -0.000006926 -0.000093276 0.000009406 0.000078236 0.000055551 -0.000027187 -0.000003695 0.000000054 0.000006901 -0.000047345 -0.000025243 0.000000778 0.000002593 -0.000003255 0.000002548 -0.000001274 0.000123217 0.000050917 -0.000042435 0.000061538 -0.000102070 0.000022342 0.000003614 0.000010645 -0.000003621 -0.000002823 0.000008483 -0.000007020 -0.000003748 0.000005736 0.000019484 0.000007177 0.000008920 0.000029771 -0.000010164 -0.000005329 0.000006430 -0.000007040 0.000005973 -0.000001519 -0.000008975 0.000004164 -0.000006391 0.000003994 0.000002667 0.000004728 -0.000000197 -0.000005073 0.000014995 -0.000005128 0.000000546 0.000003196 -0.000002977 -0.000005080 0.000003079 -0.000002911 0.000006637 -0.000001740 -0.000043547 0.000059010 0.000002295 0.000025792 0.000017245 0.000000914 -0.000003131 -0.000007105 -0.000027295 222.1772999999999 AuxInfo=1/0/N:14,18,7,16,15,11,10,13,9,8,17,12,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s4;s5;s6;s8;s9s12;s7;s10;s11s15;s1s12;s17;s7;s7;s8;s9;s10;s11;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000274872 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:14,18,7,16,15,11,10,13,9,8,17,12,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s4;s5;s6;s8;s9s12;s7;s10;s11s15;s1s12;s17;s7;s7;s8;s9;s10;s11;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12131.inp" -scrdir="/scratch/" chk=000274872-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 000274872 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 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 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 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 (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| 0.000123 0.000034 0.007946 0.002254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.216357e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.8984840763 210 492 210 63 63 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 33 33 33 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 0 222.1772999999999 AuxInfo=1/0/N:14,18,7,16,15,11,10,13,9,8,17,12,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s4;s5;s6;s8;s9s12;s7;s10;s11s15;s1s12;s17;s7;s7;s8;s9;s10;s11;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.180429 0.000000 4.837454 1.409284 0.000000 5.074316 2.319087 1.440928 0.000000 7.065773 1.407632 2.286437 2.323554 0.000000 6.528268 2.318448 2.324098 1.454083 1.440390 0.000000 6.829319 1.468955 2.562104 3.742385 2.558924 3.740889 0.000000 3.697888 2.545292 1.407648 2.489462 3.664150 3.670962 3.160874 0.000000 4.233892 3.647710 2.465116 1.416373 3.727482 2.641877 4.993294 2.875736 0.000000 8.475007 2.549283 3.669517 3.674099 1.412454 2.490906 3.161224 5.011040 5.041538 0.000000 7.584083 3.647803 3.726020 2.637630 2.467782 1.415195 4.992803 5.035974 3.413743 2.880188 0.000000 2.411140 3.783273 2.426409 2.838616 4.666806 4.262049 4.568480 1.420379 2.471221 6.072006 5.461645 0.000000 2.829793 4.198086 2.806081 2.432989 4.679897 3.852526 5.311275 2.472692 1.404122 6.072341 4.785378 1.431367 0.000000 7.289848 2.516602 3.411897 4.544912 3.408542 4.543272 1.545250 3.824836 5.722377 3.823864 5.721852 5.166253 5.967032 0.000000 9.283716 3.772271 4.654803 4.246875 2.415815 2.822930 4.557991 6.055132 5.450372 1.411331 2.462920 6.937139 6.670483 5.156365 0.000000 8.899436 4.200313 4.682645 3.853217 2.809970 2.434269 5.311371 6.070735 4.790834 2.473605 1.409885 6.686795 6.135875 5.966633 1.424404 0.000000 1.268041 5.088938 3.820678 4.337919 6.100316 5.762058 5.619995 2.551653 3.819075 7.490142 6.953456 1.500634 2.513921 6.086081 8.413281 8.187384 0.000000 2.425494 5.416165 4.401426 5.291256 6.641219 6.612610 5.544907 2.993965 5.081985 7.949969 7.922379 2.611666 3.906912 5.878260 9.044198 9.037241 1.528652 0.000000 7.792995 2.095282 3.380791 4.372329 2.712624 4.065297 1.105268 4.125136 5.702520 2.851771 5.143984 5.510222 6.160688 2.189026 4.238748 5.203211 6.593984 6.512840 0.000000 6.340654 2.096511 2.718282 4.070087 3.379014 4.373365 1.105405 2.855945 5.147294 4.126109 5.703532 4.250506 5.207265 2.189519 5.499756 6.162173 5.096309 4.822340 1.771343 0.000000 4.047121 2.870609 2.185142 3.484851 4.196744 4.506461 2.943990 1.094334 3.970050 5.419126 5.911099 2.190553 3.468127 3.475274 6.609776 6.820275 2.787037 2.622231 3.936145 2.354477 0.000000 4.882005 4.505381 3.465057 2.186317 4.298749 2.983089 5.918039 3.971080 1.095367 5.473971 3.292018 3.463209 2.173282 6.636683 5.612249 4.699515 4.686971 6.046124 6.545150 6.153589 5.065384 0.000000 9.046987 2.888226 4.214721 4.518727 2.197298 3.491696 2.959582 5.432857 5.924726 1.094970 3.975067 6.638201 6.832398 3.487827 2.181344 3.464678 7.975922 8.243863 2.364787 3.950920 5.636190 6.455282 0.000000 7.520656 4.504985 4.296047 2.978117 3.467537 2.186564 5.917319 5.467561 3.290919 3.975725 1.095562 5.621462 4.692598 6.635920 3.456960 2.179764 7.062334 8.190640 6.150329 6.546129 6.442765 2.822042 5.070567 0.000000 2.451028 5.292400 3.899535 3.437482 5.730709 4.799308 6.389590 3.443154 2.184137 7.107502 5.574817 2.164481 1.094411 7.005929 7.620013 6.965658 2.662548 4.184884 7.246754 6.236147 4.345435 2.526888 7.900563 5.303773 0.000000 6.544137 2.799662 3.246634 4.402739 3.821035 4.686797 2.197471 3.366584 5.388813 4.502560 5.926864 4.579239 5.450332 1.104103 5.766351 6.376277 5.374205 5.151859 3.110127 2.552687 2.987412 6.337673 4.367271 6.722642 6.424050 0.000000 7.969718 3.461548 4.371665 5.583361 4.368400 5.581645 2.189468 4.614874 6.746815 4.613317 6.746388 5.970606 6.898868 1.105285 5.962028 6.898142 6.733657 6.295795 2.525138 2.524351 4.052636 7.690933 4.063453 7.690273 7.921518 1.790681 0.000000 7.971293 2.799712 3.824306 4.687807 3.243081 4.400379 2.196723 4.502905 5.927737 3.363822 5.388152 5.777697 6.376298 1.103987 4.569780 5.448844 6.822651 6.772526 2.549680 3.109923 4.354210 6.723882 2.995737 6.337013 7.418530 1.786060 1.790468 0.000000 10.366445 4.696735 5.687783 5.340849 3.412105 3.918633 5.278267 7.075638 6.542545 2.168795 3.447345 8.007440 7.766018 5.776232 1.095855 2.181279 9.474443 10.051574 4.794514 6.248513 7.563754 6.670766 2.501954 4.351324 8.714616 6.487838 6.462545 5.090685 0.000000 9.756216 5.294695 5.726579 4.787615 3.904866 3.430018 6.394445 7.097849 5.562890 3.455138 2.174388 7.623546 6.948870 7.011642 2.181530 1.095108 9.119488 10.039332 6.240803 7.250980 7.883522 5.289689 4.354789 2.510781 7.693321 7.421052 7.928994 6.430925 2.498201 0.000000 3.154228 5.182140 4.315081 5.329327 6.456951 6.563066 5.174883 2.971291 5.294112 7.708953 7.904861 2.913776 4.252313 5.706938 8.856211 8.946128 2.185066 1.106085 6.035643 4.306653 2.422358 6.297307 7.928617 8.254608 4.659655 5.153905 6.036012 6.677488 9.830532 9.970944 0.000000 3.159750 5.174532 4.307462 5.325659 6.445648 6.556278 5.149673 2.961065 5.295885 7.693773 7.898816 2.913629 4.256938 5.211964 8.842781 8.936776 2.187196 1.106028 6.173132 4.504495 2.398160 6.301031 7.909116 8.251682 4.668168 4.382392 5.576046 6.097253 9.815020 9.962087 1.785537 0.000000 2.518429 6.516242 5.478974 6.294790 7.731959 7.651992 6.618875 4.074574 5.944574 9.047990 8.932349 3.516696 4.665916 6.896575 10.129554 10.083621 2.152557 1.100435 7.578089 5.862395 3.714199 6.838332 9.342481 9.138008 4.724335 6.131001 7.252457 7.800294 11.143588 11.069006 1.796912 1.796515 0.000000 C16H15NO 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 0 222.1772999999999 AuxInfo=1/0/N:14,18,7,16,15,11,10,13,9,8,17,12,6,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NC3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s4;s5;s6;s8;s9s12;s7;s10;s11s15;s1s12;s17;s7;s7;s8;s9;s10;s11;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8209269 0.2611526 0.2023208 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= 9591 NPrTT= 49251 LenC2= 8668 LenP2D= 28643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.06D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.401190806018 -747.399071472060 0.002119333958 -747.600106380452 -0.201034908392 -747.632982601249 -0.032876220796 -747.707668991377 -0.074686390128 -747.712888214421 -0.005219223044 -747.713761820851 -0.000873606430 -747.713905271520 -0.000143450668 -747.713917407448 -0.000012135928 -747.713946539425 -0.000029131977 -747.713946621999 -0.000000082574 -747.713946830010 -0.000000208010 -747.713946912859 -0.000000082850 -747.713946950137 -0.000000037277 -747.713946951765 -0.000000001628 -747.713946951860 -0.000000000095 -747.713946951900 -0.000000000039 -747.713946951860 0.000000000040 -747.713946952 18 7.439005976521e+02 -4.155884234359e+03 1.455371205679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139751. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 1.04D+03 2.62D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 1.76D+02 2.39D+00. 99 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 8.92D-01 7.23D-02. 99 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 3.23D-04 1.75D-03. 72 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 3.85D-08 2.48D-05. 10 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 4.51D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 1.73D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.025 -2.557 193.369 -1.806 -9.210 86.878 650.528 20.344 405.491 -8.437 -34.625 137.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2244.600S Fri Mar 9 13:24:05 2018 -18.74500 -14.05257 -9.98408 -9.95745 -9.95102 -9.95002 -9.92020 -9.91892 -9.91865 -9.91555 -9.91428 -9.91310 -9.91242 -9.91198 -9.90599 -9.90538 -9.90300 -9.89704 -0.93912 -0.91436 -0.78486 -0.77805 -0.73456 -0.70357 -0.69019 -0.67951 -0.65839 -0.65154 -0.60602 -0.58125 -0.55788 -0.53817 -0.52956 -0.50058 -0.47752 -0.45729 -0.44487 -0.42552 -0.42201 -0.41282 -0.40865 -0.39612 -0.39320 -0.39118 -0.38993 -0.38461 -0.36134 -0.35460 -0.35043 -0.34739 -0.33159 -0.32822 -0.32448 -0.32320 -0.30706 -0.30544 -0.30439 -0.28358 -0.25753 -0.23528 -0.20332 -0.19514 -0.18648 -0.09322 -0.04528 -0.03733 -0.01488 0.01839 0.05977 0.08008 0.08146 0.08959 0.10093 0.10635 0.10655 0.10733 0.11906 0.12730 0.13140 0.13278 0.13484 0.14247 0.14900 0.16032 0.16300 0.17092 0.17189 0.18069 0.19198 0.19874 0.21304 0.21762 0.22221 0.22803 0.23373 0.23753 0.24145 0.24878 0.25486 0.26191 0.26600 0.27266 0.27738 0.28467 0.28823 0.29295 0.30606 0.31389 0.31765 0.33121 0.33938 0.34560 0.34965 0.35457 0.36145 0.36453 0.36956 0.37259 0.37558 0.37929 0.39272 0.39961 0.40464 0.41080 0.41408 0.41984 0.42729 0.43218 0.44248 0.44440 0.46111 0.47030 0.48190 0.48545 0.49246 0.51734 0.52059 0.53133 0.54106 0.56352 0.56810 0.59374 0.60571 0.61288 0.62974 0.64000 0.64885 0.65491 0.70090 0.70273 0.72277 0.74161 0.74961 0.77282 0.80168 0.82833 0.84756 0.86124 0.89002 0.90662 0.92537 0.93232 0.94019 0.95899 0.97453 0.98888 1.00476 1.01444 1.03033 1.05708 1.06114 1.06314 1.07728 1.08920 1.09689 1.10880 1.11016 1.14193 1.15295 1.17885 1.19858 1.20638 1.22450 1.24668 1.26999 1.29938 1.31749 1.40319 1.44479 1.46675 1.56611 1.67698 22.27237 22.44981 22.49676 22.52278 22.55868 22.57484 22.60567 22.60902 22.61347 22.64155 22.66836 22.68003 22.73126 22.74833 22.77870 22.81005 31.55538 41.54963 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 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 -0.229046 -0.251150 0.246646 0.183968 0.227945 0.199149 -0.391596 -0.504811 -0.397316 -0.369612 -0.394336 0.370037 -0.402576 -0.660982 -0.225617 -0.253799 0.091896 -0.794945 0.226132 0.223566 0.246462 0.239152 0.234907 0.238289 0.275981 0.233149 0.219694 0.235420 0.224292 0.226065 0.236013 0.234615 0.262410 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 O N C C C C C C C C C C C C C C C C -0.229046 -0.251150 0.246646 0.183968 0.227945 0.199149 0.058102 -0.258349 -0.158165 -0.134705 -0.156047 0.370037 -0.126596 0.027281 -0.001325 -0.027733 0.091896 -0.061907 0.00000 1.46333577e+00 1.65086347e+00 -1.53062170e-01 3.22025312e+02 -2.55743854e+00 1.93369066e+02 -1.80603793e+00 -9.20999609e+00 8.68783002e+01 -7.6074 -0.0008 -0.0005 0.0002 4.1095 4.5211 47.8620 51.7743 61.8899 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 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 47.8226 51.7266 61.8882 79.1226 129.3963 142.9227 147.0335 176.2301 192.1581 221.3242 262.4586 288.8111 314.3629 317.5773 403.4654 414.5946 427.5827 454.1461 499.0768 534.0972 542.4847 570.8117 574.1047 585.9413 601.8654 656.8569 672.5629 721.9812 734.9893 753.7142 772.3679 780.9201 801.0532 849.9070 858.5531 870.6442 910.5288 938.4154 939.6039 945.9200 975.6445 986.2470 988.9558 1018.3736 1025.4300 1053.2422 1070.2095 1086.0852 1127.0004 1135.4368 1139.3391 1171.0837 1223.3660 1238.2118 1261.5966 1284.7298 1303.9409 1338.3718 1342.6056 1357.2747 1367.2346 1391.7310 1396.4224 1406.3807 1447.4401 1453.2575 1458.0610 1464.5629 1466.6890 1471.6704 1480.2235 1492.7001 1494.1977 1560.2928 1584.3315 1594.4530 1611.5354 1636.5904 2983.9404 2989.8189 3005.9668 3055.3177 3069.0732 3088.5329 3097.7664 3123.4778 3128.2271 3136.2890 3138.7491 3149.4876 3149.9823 3166.2800 3167.1497 2.7434 3.4376 6.9300 3.6713 4.1990 1.9441 1.4201 4.6601 1.2021 3.4928 3.9616 2.1677 5.8871 5.0370 3.9803 3.4702 3.1831 2.9836 6.0688 3.8639 4.1789 4.0986 4.4570 3.8965 4.3958 3.1301 5.2456 5.3389 2.5050 1.7189 1.8929 2.7773 2.1624 1.3431 1.6295 1.5466 3.2183 1.4904 2.1852 2.0676 1.3154 1.3391 7.2541 2.0364 1.8293 2.8088 2.3567 2.0074 1.6832 1.6413 1.4008 1.0979 1.9625 1.9173 2.4586 1.4430 1.8019 1.9101 1.7846 1.7602 1.3571 1.6294 2.5629 4.5471 1.1454 2.9416 3.1494 1.0502 1.2127 2.6917 1.0826 1.2167 3.0060 7.2991 6.8879 7.8649 7.2933 7.6719 1.0373 1.0357 1.0604 1.1029 1.0972 1.0995 1.1019 1.0990 1.0850 1.0891 1.0891 1.0944 1.0915 1.0996 1.0959 0.0037 0.0054 0.0156 0.0135 0.0414 0.0234 0.0181 0.0853 0.0262 0.1008 0.1608 0.1065 0.3428 0.2993 0.3818 0.3514 0.3429 0.3626 0.8906 0.6494 0.7246 0.7868 0.8655 0.7882 0.9382 0.7957 1.3980 1.6397 0.7973 0.5753 0.6653 0.9979 0.8175 0.5716 0.7077 0.6907 1.5720 0.7733 1.1367 1.0900 0.7377 0.7674 4.1801 1.2443 1.1333 1.8358 1.5903 1.3951 1.2596 1.2467 1.0713 0.8871 1.7305 1.7319 2.3056 1.4033 1.8051 2.0159 1.8953 1.9105 1.4947 1.8594 2.9445 5.2989 1.4139 3.6603 3.9448 1.3272 1.5370 3.4348 1.3975 1.5973 3.9542 10.4696 10.1866 11.7806 11.1597 12.1070 5.4417 5.4545 5.6455 6.0657 6.0889 6.1796 6.2301 6.3175 6.2557 6.3120 6.3215 6.3962 6.3808 6.4953 6.4766 0.0788 2.3221 0.5941 3.1424 1.1579 0.1866 1.6162 0.3937 0.3104 3.1921 1.5578 3.0768 2.0080 0.1198 5.8134 0.2202 4.9733 0.9744 10.0588 2.9874 1.5044 2.3549 10.0600 3.8611 4.1246 5.4075 8.3935 3.3667 33.2466 65.2002 5.6705 10.7058 2.9304 22.0591 13.9049 22.2036 8.2003 4.6227 27.8405 9.7099 0.0148 1.1018 9.8394 6.1790 1.1017 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