Gaussian 09 GINC-KIMIK2032 CBGUSER 000150511 EM64L-G09RevD.01 2-Sep-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 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,14,15,16,12,13,11,10,4,8,17,6,3,9,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s2s8;s5;s9s10;s6;s7;s2;s12;s13s15;s1s2;s14;s17;s4;s4;s8;s10;s11;s12;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13593.inp" -scrdir="/scratch/" chk=000150511.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000150511 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 16 14 12 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 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 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 1.0078250 1.0078250 0 2 0 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 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 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 R37 R38 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19 17 9 14 17 4 5 8 6 20 21 7 10 7 12 13 9 22 11 11 23 24 15 25 16 26 18 27 28 16 29 30 19 31 32 33 34 35 36 1.2336 1.3959 1.4956 1.4375 1.5144 1.4131 1.384 1.5145 1.0938 1.0938 1.447 1.3849 1.4131 1.3838 1.3849 1.3959 1.0798 1.4055 1.3983 1.0849 1.0857 1.396 1.0842 1.3983 1.0849 1.5192 1.0926 1.097 1.4055 1.0869 1.0869 1.5116 1.0906 1.0941 1.095 1.09 1.093 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 9 9 14 4 4 5 3 3 3 6 6 20 3 3 7 4 4 7 5 5 6 3 3 9 2 2 8 5 5 11 9 9 10 6 6 15 7 7 16 2 2 2 18 18 27 12 12 16 13 13 15 1 1 2 14 14 14 31 31 32 17 17 17 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 17 17 5 8 8 6 20 21 20 21 21 7 10 10 7 12 12 6 13 13 9 22 22 8 11 11 11 23 23 10 24 24 15 25 25 16 26 26 18 27 28 27 28 28 16 29 29 15 30 30 2 19 19 31 32 33 32 33 33 34 35 36 35 36 36 118.4058 123.1884 118.2696 110.4918 128.0106 121.4975 101.7602 110.743 110.74 110.7463 110.7518 111.6944 108.6311 120.5287 130.8402 110.4885 128.0069 121.5046 108.6284 130.8458 120.5258 117.9551 117.6835 124.3562 119.6055 119.5791 120.8154 118.2575 121.5919 120.1457 120.9459 122.3245 116.6266 117.9514 121.3187 120.73 118.2562 121.6453 120.0985 111.1842 110.6365 109.0712 109.9717 110.4345 105.3851 120.8127 119.6968 119.4905 120.9494 119.6084 119.4422 123.9596 117.8635 118.1575 114.3248 111.2439 109.7339 106.1752 107.684 107.3686 111.6037 110.0876 109.0705 110.7735 107.3772 107.8012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 14 14 17 17 9 9 9 17 17 17 9 9 14 14 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 20 20 21 21 3 3 10 10 3 3 7 7 4 4 12 12 4 4 7 7 5 5 6 6 3 3 22 22 2 2 8 8 5 5 23 23 6 6 25 25 7 7 26 26 2 2 2 27 27 27 28 28 28 12 12 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 9 9 9 9 14 14 14 14 14 14 17 17 17 17 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 8 11 8 11 18 27 28 18 27 28 1 19 1 19 6 20 21 6 20 21 7 10 7 10 9 22 9 22 7 12 7 12 7 12 6 13 6 13 11 23 11 23 5 13 5 13 15 25 15 25 16 26 16 26 2 11 2 11 10 24 10 24 9 24 9 24 16 29 16 29 15 30 15 30 31 32 33 31 32 33 31 32 33 13 30 13 30 34 35 36 34 35 36 -34.3586 145.6879 149.9623 -29.9913 94.0993 -143.3952 -27.9177 -90.006 32.4995 147.977 -4.3113 174.0486 -179.996 -1.6362 0.0027 -117.7561 117.7666 179.9825 62.2236 -62.2537 -0.0017 179.9831 -179.9829 0.0018 -179.9898 -0.7856 -0.012 179.1921 -0.0029 179.9984 117.7535 -62.2452 -117.7582 62.2431 -0.0002 179.9922 -179.9829 0.0095 0.0138 -179.1801 179.9947 0.8008 0.0021 -179.9913 -179.9991 0.0075 179.9883 -0.002 -0.0103 179.9994 -179.9895 0.0063 0.0022 179.9979 -179.9464 0.0065 0.9073 -179.1398 179.9622 -3.8541 0.0092 176.1929 -0.0192 -176.412 179.1867 2.794 0.0037 -179.9954 179.994 -0.005 -0.0088 179.9996 179.9954 0.0038 -55.5375 64.71 -176.6228 -178.4261 -58.1786 60.4885 65.6843 -174.0682 -55.4011 0.0059 179.9976 -179.995 -0.0033 -125.6491 110.9153 -7.1738 55.8897 -67.5459 174.365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9660 LenP2D= 31502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00207 0.00603 0.00896 0.01084 0.01166 0.01380 0.01556 0.01743 0.01848 0.01869 0.01929 0.02024 0.02057 0.02089 0.02097 0.02117 0.02167 0.02205 0.02216 0.02219 0.02230 0.02233 0.02747 0.03856 0.04893 0.05118 0.05494 0.05569 0.05859 0.06539 0.06953 0.07548 0.08483 0.09287 0.09674 0.13502 0.15133 0.15758 0.15959 0.16000 0.16000 0.16001 0.16002 0.16007 0.16042 0.16093 0.16196 0.16412 0.16818 0.21884 0.22017 0.22407 0.22623 0.23891 0.24185 0.24460 0.24921 0.25007 0.25430 0.25950 0.26725 0.30150 0.30273 0.30488 0.31719 0.32568 0.34014 0.34207 0.34275 0.34333 0.34378 0.34395 0.34534 0.34679 0.34776 0.35071 0.35171 0.35201 0.35293 0.35393 0.35445 0.35471 0.36301 0.36720 0.37681 0.37972 0.40772 0.42760 0.42906 0.43796 0.44000 0.45310 0.45958 0.46936 0.47510 0.47935 0.47962 0.50077 0.55958 0.64881 0.88336 RFO step: Lambda=-1.07711138D-07. 1 2 3 0.00109154 0.00000168 0.00000000 0.00000160 0.00000014 0.00000014 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 R37 R38 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 A61 A62 A63 A64 A65 A66 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 D86 D87 D88 D89 D90 D91 D92 D93 2.39542 2.73552 2.81787 2.67113 2.88369 2.69247 2.64947 2.88409 2.09374 2.09393 2.78509 2.66682 2.70178 2.65537 2.67012 2.69844 2.06619 2.69847 2.66337 2.07059 2.05790 2.68087 2.07195 2.67308 2.07090 2.92127 2.08265 2.08475 2.67847 2.07086 2.07099 2.89578 2.08426 2.08658 2.08952 2.08550 2.09066 2.07824 2.05468 2.14570 2.08194 1.91958 2.24876 2.11483 1.79458 1.95518 1.95401 1.95153 1.95011 1.86077 1.89851 2.08126 2.30341 1.91871 2.26050 2.10397 1.89340 2.28799 2.10180 2.09176 2.07658 2.11476 2.08756 2.12248 2.07241 2.09479 2.11114 2.07725 2.11131 2.08085 2.09083 2.07681 2.10991 2.09647 2.07415 2.10991 2.09913 1.99228 1.89612 1.88087 1.91085 1.92694 1.85117 2.10328 2.09137 2.08853 2.10635 2.09023 2.08660 2.14903 2.08431 2.04961 1.94963 1.94400 1.92018 1.87353 1.89050 1.88367 1.98039 1.94537 1.86056 1.88588 1.89831 1.89108 -0.33557 2.76436 2.76103 -0.42224 1.60803 -2.53748 -0.53903 -1.49027 0.64741 2.64586 -0.05752 3.06058 3.03841 -0.12668 -0.00244 -2.10049 2.09335 -3.13756 1.04758 -1.04177 0.00158 -3.13824 3.13728 -0.00254 3.13762 0.00949 0.00314 -3.12499 0.00246 -3.14012 2.10303 -1.03955 -2.09602 1.04459 0.00004 -3.14140 3.13955 -0.00189 0.00152 -3.13842 -3.13782 0.00543 -0.00164 3.13981 3.14083 -0.00090 -3.14093 0.00014 -0.00041 3.14066 -3.14036 0.00195 0.00140 -3.13947 3.09843 -0.00269 -0.05692 3.12515 -3.09855 0.06432 0.00172 -3.11859 -0.00116 3.11903 3.13881 -0.02418 0.00119 -3.14136 -3.13988 0.00075 -0.00062 3.14147 3.14026 -0.00084 -1.00887 1.08607 -3.10911 -3.13848 -1.04354 1.04447 1.11296 -3.07528 -0.98727 -0.00068 3.14042 -3.14132 -0.00022 -2.18637 1.96306 -0.09728 0.97781 -1.15594 3.06690 0.00010 0.00005 0.00000 -0.00004 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00007 -0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 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 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00007 -0.00006 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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0.00002 0.00004 -0.00014 -0.00001 0.00014 -0.00012 -0.00005 0.00011 -0.00005 0.00001 -0.00005 0.00004 -0.00011 -0.00002 0.00012 -0.00015 -0.00010 0.00025 -0.00003 -0.00009 0.00012 -0.00016 -0.00002 0.00018 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00005 0.00003 0.00009 -0.00006 -0.00014 0.00004 -0.00001 -0.00003 -0.00005 0.00007 -0.00002 0.00011 -0.00030 0.00019 -0.00015 0.00008 0.00020 -0.00007 -0.00002 -0.00004 0.00080 -0.00072 -0.00003 0.00006 0.00011 -0.00024 -0.00039 -0.00030 0.00061 0.00070 0.00029 0.00046 0.00033 -0.00068 -0.00051 -0.00064 0.00034 0.00008 0.00135 0.00109 0.00001 -0.00007 0.00013 -0.00003 -0.00011 0.00009 0.00000 0.00018 0.00004 0.00022 -0.00005 0.00008 -0.00010 0.00003 -0.00003 0.00003 0.00004 0.00009 -0.00011 -0.00006 -0.00002 -0.00011 -0.00023 -0.00032 -0.00023 -0.00014 0.00000 0.00009 0.00003 0.00011 -0.00002 0.00006 -0.00007 -0.00005 -0.00002 0.00001 0.00003 0.00001 -0.00007 -0.00009 0.00007 -0.00001 -0.00006 -0.00014 -0.00008 -0.00014 0.00000 -0.00006 0.00013 0.00018 0.00004 0.00010 -0.00001 -0.00002 -0.00004 -0.00004 0.00004 0.00001 0.00006 0.00003 0.00271 0.00257 0.00270 0.00256 0.00242 0.00255 0.00272 0.00258 0.00271 0.00000 0.00003 0.00001 0.00003 -0.00443 -0.00454 -0.00384 -0.00418 -0.00430 -0.00360 2.39556 2.73569 2.81788 2.67092 2.88356 2.69252 2.64950 2.88394 2.09376 2.09395 2.78506 2.66675 2.70179 2.65536 2.67008 2.69833 2.06613 2.69841 2.66343 2.07057 2.05787 2.68083 2.07193 2.67307 2.07088 2.92135 2.08262 2.08476 2.67846 2.07085 2.07097 2.89582 2.08420 2.08653 2.08950 2.08538 2.09075 2.07819 2.05458 2.14596 2.08182 1.91952 2.24891 2.11474 1.79469 1.95516 1.95401 1.95154 1.95015 1.86062 1.89850 2.08140 2.30328 1.91866 2.26061 2.10392 1.89341 2.28793 2.10184 2.09166 2.07656 2.11489 2.08742 2.12238 2.07266 2.09476 2.11106 2.07737 2.11115 2.08083 2.09101 2.07682 2.10992 2.09644 2.07416 2.10989 2.09913 1.99231 1.89618 1.88090 1.91094 1.92688 1.85103 2.10332 2.09136 2.08850 2.10631 2.09030 2.08658 2.14913 2.08401 2.04980 1.94949 1.94408 1.92038 1.87346 1.89048 1.88364 1.98119 1.94465 1.86054 1.88594 1.89841 1.89084 -0.33596 2.76405 2.76164 -0.42154 1.60832 -2.53702 -0.53870 -1.49095 0.64689 2.64522 -0.05718 3.06066 3.03976 -0.12559 -0.00242 -2.10056 2.09348 -3.13759 1.04747 -1.04169 0.00158 -3.13806 3.13732 -0.00232 3.13757 0.00956 0.00304 -3.12497 0.00243 -3.14009 2.10306 -1.03946 -2.09613 1.04454 0.00002 -3.14151 3.13933 -0.00220 0.00129 -3.13856 -3.13782 0.00552 -0.00162 3.13992 3.14081 -0.00084 -3.14100 0.00009 -0.00042 3.14067 -3.14034 0.00196 0.00133 -3.13956 3.09850 -0.00270 -0.05698 3.12500 -3.09864 0.06418 0.00172 -3.11865 -0.00104 3.11921 3.13885 -0.02409 0.00118 -3.14138 -3.13992 0.00071 -0.00058 3.14148 3.14032 -0.00081 -1.00616 1.08864 -3.10640 -3.13592 -1.04112 1.04703 1.11569 -3.07270 -0.98456 -0.00068 3.14044 -3.14131 -0.00019 -2.19080 1.95852 -0.10112 0.97363 -1.16024 3.06330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.006786 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.070386e-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 R36 R37 R38 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19 17 9 14 17 4 5 8 6 20 21 7 10 7 12 13 9 22 11 11 23 24 15 25 16 26 18 27 28 16 29 30 19 31 32 33 34 35 36 1.2676 1.4476 1.4912 1.4135 1.526 1.4248 1.402 1.5262 1.108 1.1081 1.4738 1.4112 1.4297 1.4052 1.413 1.428 1.0934 1.428 1.4094 1.0957 1.089 1.4187 1.0964 1.4145 1.0959 1.5459 1.1021 1.1032 1.4174 1.0959 1.0959 1.5324 1.1029 1.1042 1.1057 1.1036 1.1063 1.0998 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A61 A62 A63 A64 A65 A66 9 9 14 4 4 5 3 3 3 6 6 20 3 3 7 4 4 7 5 5 6 3 3 9 2 2 8 5 5 11 9 9 10 6 6 15 7 7 16 2 2 2 18 18 27 12 12 16 13 13 15 1 1 2 14 14 14 31 31 32 17 17 17 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 17 17 5 8 8 6 20 21 20 21 21 7 10 10 7 12 12 6 13 13 9 22 22 8 11 11 11 23 23 10 24 24 15 25 25 16 26 26 18 27 28 27 28 28 16 29 29 15 30 30 2 19 19 31 32 33 32 33 33 34 35 36 35 36 36 117.7246 122.9394 119.2866 109.9836 128.8447 121.1708 102.8219 112.0234 111.9566 111.8143 111.733 106.6142 108.7767 119.2476 131.9756 109.9341 129.5171 120.5488 108.4836 131.0919 120.4245 119.8493 118.9791 121.167 119.6087 121.6092 118.7402 120.0229 120.9597 119.0174 120.969 119.2239 119.7959 118.9925 120.8887 120.1188 118.8399 120.8888 120.2713 114.1493 108.6399 107.7659 109.4837 110.4056 106.0644 120.509 119.8269 119.6641 120.6852 119.7614 119.5534 123.1303 119.4221 117.4341 111.7058 111.3833 110.0179 107.3455 108.3177 107.9266 113.4679 111.4613 106.6024 108.0532 108.765 108.351 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 D85 D86 D87 D88 D89 D90 D91 D92 14 14 17 17 9 9 9 17 17 17 9 9 14 14 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 20 20 21 21 3 3 10 10 3 3 7 7 4 4 12 12 4 4 7 7 5 5 6 6 3 3 22 22 2 2 8 8 5 5 23 23 6 6 25 25 7 7 26 26 2 2 2 27 27 27 28 28 28 12 12 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 9 9 9 9 14 14 14 14 14 14 17 17 17 17 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 8 11 8 11 18 27 28 18 27 28 1 19 1 19 6 20 21 6 20 21 7 10 7 10 9 22 9 22 7 12 7 12 7 12 6 13 6 13 11 23 11 23 5 13 5 13 15 25 15 25 16 26 16 26 2 11 2 11 10 24 10 24 9 24 9 24 16 29 16 29 15 30 15 30 31 32 33 31 32 33 31 32 33 13 30 13 30 34 35 36 34 35 -19.2266 158.3859 158.1951 -24.1923 92.1333 -145.3871 -30.8843 -85.3859 37.0937 151.5965 -3.2955 175.3583 174.0878 -7.2584 -0.1397 -120.3491 119.9399 -179.7688 60.0217 -59.6892 0.0905 -179.808 179.753 -0.1455 179.7726 0.5437 0.1799 -179.049 0.141 -179.9153 120.4945 -59.5618 -120.0929 59.8508 0.0023 -179.9889 179.8832 -0.108 0.0871 -179.8181 -179.7837 0.3111 -0.0942 179.8981 179.9563 -0.0514 -179.9618 0.0083 -0.0233 179.9468 -179.9296 0.1119 0.0801 -179.8784 177.5271 -0.154 -3.2612 179.0577 -177.534 3.6853 0.0987 -178.6821 -0.0665 178.7074 179.8405 -1.3856 0.0682 -179.9867 -179.9021 0.043 -0.0354 179.993 179.9234 -0.0483 -57.8042 62.2271 -178.1386 -179.8217 -59.7904 59.8439 63.7681 -176.2006 -56.5663 -0.0392 179.9326 -179.9844 -0.0127 -125.2698 112.4751 -5.5738 56.0245 -66.2306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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0.87262 0.95140 0.93426 0.16881 0.23517 0.21909 0.51136 0.24393 0.51114 0.24080 0.52396 0.22450 0.52103 0.23176 0.51399 0.21376 0.52198 0.23014 0.52140 0.23306 0.52105 0.23336 0.51720 0.23834 0.52055 0.25081 0.52054 0.25086 0.51748 0.23590 0.51547 0.26003 0.51349 0.26624 0.51452 0.25055 0.51060 0.25515 0.50765 0.21993 1.3743 -3.9595 1.8073 4.5642 -94.7010 -105.4253 -116.2262 -11.5746 7.1725 4.5384 10.7498 0.0256 -10.7754 -11.5746 7.1725 4.5384 6.4220 4.0730 -0.7171 -43.8704 -32.5326 19.4013 2.5621 -1.9783 10.5412 4.7584 -6703.9744 -1250.8743 -222.4345 -58.1058 78.3910 -21.4464 14.0854 0.4896 -10.8674 -1439.1744 -1351.3319 -260.1431 46.6583 28.8995 10.8409 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,14,15,16,12,13,11,10,4,8,17,6,3,9,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s2s8;s5;s9s10;s6;s7;s2;s12;s13s15;s1s2;s14;s17;s4;s4;s8;s10;s11;s12;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358675 0.000000 5.200643 3.767219 0.000000 6.689846 5.124965 1.525981 0.000000 5.153390 4.297181 1.424795 2.417589 0.000000 7.361446 6.143305 2.385700 1.526193 2.356326 0.000000 6.581247 5.746061 2.356686 2.421001 1.473808 1.429721 0.000000 4.264939 2.485374 1.402039 2.641618 2.462448 3.766533 3.691057 0.000000 2.898220 1.447574 2.449017 3.913381 2.850290 4.776402 4.302799 1.427953 0.000000 4.107875 3.799526 2.446709 3.748583 1.411221 3.745229 2.635478 2.840157 2.469154 0.000000 2.801623 2.510257 2.812632 4.324352 2.443005 4.746165 3.871269 2.457454 1.427971 1.409392 0.000000 8.746950 7.537598 3.771816 2.651966 3.690440 1.405160 2.461869 5.129166 6.180198 5.030311 6.117292 0.000000 7.407413 6.891098 3.743357 3.760926 2.627932 2.467103 1.412966 5.026630 5.448749 3.346388 4.735187 2.859468 0.000000 3.688658 1.491154 4.265007 5.348567 5.145831 6.601984 6.494937 2.879802 2.515437 4.955573 3.815294 7.933440 7.763224 0.000000 9.380314 8.439279 4.754218 3.903249 4.272539 2.432996 2.819479 6.154681 7.020969 5.427119 6.690661 1.418654 2.460935 8.998498 0.000000 8.787560 8.158185 4.740715 4.329317 3.861302 2.819308 2.434248 6.110136 6.711504 4.737213 6.107503 2.462355 1.414533 8.922039 1.417383 0.000000 1.267600 1.413502 4.944543 6.373162 5.218143 7.266153 6.688657 3.770881 2.513693 4.407541 3.007183 8.669263 7.691963 2.506723 9.461463 9.030371 0.000000 4.443311 2.549389 4.752765 5.599506 5.818611 6.978498 7.071876 3.410045 3.404359 5.817911 4.775171 8.237536 8.403490 1.545869 9.403669 9.473564 3.339809 0.000000 2.421449 2.518347 6.273668 7.628928 6.678917 8.640799 8.149718 4.988381 3.881740 5.910238 4.503450 10.039224 9.189584 2.854543 10.897891 10.517199 1.532381 3.487292 0.000000 7.221880 5.410594 2.196403 1.107960 3.183505 2.193982 3.185917 3.013896 4.339334 4.443231 4.900026 3.020547 4.455315 5.381184 4.329686 4.903569 6.752151 5.682786 7.889745 0.000000 6.989623 5.423800 2.195645 1.108058 3.180257 2.193041 3.182566 3.011032 4.335234 4.438578 4.894799 3.020928 4.451270 5.552928 4.328906 4.900792 6.646159 5.495129 7.847114 1.776913 0.000000 4.816124 2.728908 2.155601 2.898205 3.443493 4.282750 4.509736 1.093383 2.202405 3.933180 3.459789 5.541268 5.898473 2.548312 6.715706 6.862395 4.089526 2.737531 5.060306 3.023081 3.013210 0.000000 4.530533 4.672483 3.449466 4.604406 2.187020 4.291818 2.964711 3.935728 3.452963 1.095710 2.164522 5.424819 3.195934 5.919587 5.544189 4.604000 5.059222 6.829380 6.550943 5.317817 5.313642 5.028835 0.000000 2.147656 2.733868 3.901480 5.411833 3.428197 5.771257 4.786235 3.442782 2.177944 2.167403 1.088995 7.118446 5.473577 4.169627 7.591403 6.879807 2.699523 5.202605 4.135183 5.976633 5.964666 4.362649 2.482170 0.000000 9.448588 8.053738 4.325864 2.948659 4.536657 2.181397 3.461205 5.580242 6.774875 5.925480 6.899149 1.096430 3.955866 8.273529 2.185354 3.454624 9.261184 8.443447 10.562324 3.066891 3.068909 5.795033 6.417364 7.940282 0.000000 7.140577 6.951662 4.278428 4.608116 2.949170 3.465671 2.187983 5.409068 5.552093 3.187992 4.589173 3.955331 1.095875 7.979199 3.453470 2.182818 7.580103 8.723694 9.089820 5.322630 5.317333 6.383981 2.685851 5.139456 5.051715 0.000000 3.896630 2.118644 5.259975 6.364208 6.049653 7.588541 7.422684 3.902755 3.357015 5.719529 4.489118 8.921441 8.646412 1.102089 9.960404 9.836887 2.642361 2.177338 2.432977 6.322999 6.620759 3.610386 6.605019 4.636373 9.270943 8.794567 0.000000 4.437435 2.108196 3.811233 4.745567 4.796223 6.025582 6.039767 2.551608 2.586718 4.816585 3.885745 7.306748 7.338559 1.103200 8.408948 8.420193 3.353906 2.189974 3.839257 4.597269 5.061901 2.126211 5.820486 4.426104 7.595214 7.645405 1.761967 0.000000 10.471405 9.508425 5.793180 4.819532 5.366830 3.427278 3.915283 7.187055 8.098310 6.517573 7.786502 2.181735 3.448809 10.021139 1.095853 2.178833 10.547407 10.380800 11.977060 5.143171 5.143064 7.687520 6.596900 8.683283 2.513895 4.351797 10.987813 9.401782 0.000000 9.522016 9.066187 5.774317 5.424162 4.786273 3.915153 3.429611 7.120466 7.622229 5.487807 6.890177 3.450447 2.177377 9.900691 2.177691 1.095921 9.859129 10.493167 11.361735 5.983840 5.980667 7.913525 5.166639 7.566079 4.352918 2.510967 10.790650 9.420391 2.500282 0.000000 4.685166 2.826466 4.120433 4.828677 5.262574 6.217200 6.411784 2.913604 3.235574 5.447252 4.595564 7.429194 7.760806 2.206209 8.618237 8.759323 3.768121 1.102943 4.250608 5.014023 4.579283 2.163825 6.488832 5.185186 7.598508 8.159342 3.106073 2.578912 9.568799 9.792994 0.000000 4.208285 2.854944 5.515442 6.451524 6.455205 7.768985 7.757979 4.174487 3.906089 6.289739 5.144222 9.048842 9.038084 2.203085 10.166197 10.158800 3.175111 1.104168 3.046279 6.647259 6.290738 3.654376 7.231044 5.392638 9.298442 9.275971 2.534886 3.113048 11.159131 11.148104 1.778151 0.000000 5.463319 3.489958 5.419051 6.071860 6.597165 7.529347 7.774089 4.136849 4.319818 6.715187 5.724295 8.716510 9.144189 2.186911 9.956494 10.142279 4.296264 1.105725 4.208058 5.977262 5.932079 3.282011 7.753002 6.186806 8.806488 9.538192 2.515438 2.509245 10.890203 11.189410 1.790443 1.787010 0.000000 3.204126 2.839004 6.483218 7.720095 7.080631 8.860226 8.524941 5.127251 4.249123 6.483252 5.111579 10.234014 9.656011 2.733913 11.191909 10.931716 2.216544 2.887538 1.103601 7.947390 7.802573 4.980164 7.226225 4.914169 10.661370 9.657895 2.334199 3.804269 12.249975 11.829149 3.735451 2.226659 3.498485 0.000000 3.114672 2.879674 6.578449 7.914364 6.992561 8.933307 8.453533 5.298978 4.228463 6.232544 4.844217 10.324740 9.490881 2.953462 11.187534 10.812754 2.193784 3.868436 1.106327 8.044447 8.237919 5.345114 6.862398 4.477061 10.837711 9.390863 2.195465 3.754062 12.262748 11.655534 4.753062 3.635923 4.398251 1.788473 0.000000 2.472047 3.400125 7.061575 8.465733 7.320168 9.388389 8.787706 5.844225 4.636944 6.411080 5.019111 10.790164 9.733939 3.929777 11.571459 11.094890 2.126196 4.455593 1.099759 8.808025 8.673945 6.008846 6.917924 4.452524 11.369144 9.533190 3.525286 4.916200 12.659049 11.883489 5.151646 3.857581 5.197795 1.791164 1.788729 0.000000 1.0813859 0.1747062 0.1528007 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9607 LenP2D= 31221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.96D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.564691407140 -786.543856279052 0.020835128088 -786.766090881215 -0.222234602163 -786.367109489772 0.398981391443 -786.908645309777 -0.541535820005 -786.939439294843 -0.030793985066 -786.942200455483 -0.002761160639 -786.942288408690 -0.000087953208 -786.942316628315 -0.000028219624 -786.942318860336 -0.000002232022 -786.942438372125 -0.000119511789 -786.942438495616 -0.000000123491 -786.942438599831 -0.000000104214 -786.942438698159 -0.000000098328 -786.942438727591 -0.000000029432 -786.942438728560 -0.000000000969 -786.942438728639 -0.000000000079 -786.942438728634 0.000000000004 -786.942438729 18 7.840387126731e+02 -4.485345695386e+03 1.587011557911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40680322e-01 -1.55777362e+00 7.11038296e-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 34 35 36 8 7 6 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 1 1 -0.020326619 0.036780758 -0.019819175 0.048410267 0.004309674 0.010069779 -0.004856290 -0.005145161 0.000408388 0.000268784 0.013194964 0.002027397 -0.006223170 -0.005857574 -0.002772687 0.007110257 -0.010244780 -0.001021949 0.003609197 -0.005913687 -0.000784430 -0.013740391 -0.007793916 0.000638756 0.003550802 0.010315610 -0.004113674 0.007517696 0.006107186 0.000995770 -0.006451148 0.016730843 0.006946963 -0.001998934 -0.006422252 -0.000986432 -0.006758399 0.012473535 0.001476251 -0.009717206 0.005185118 -0.007289606 -0.014550313 0.004340667 0.000107283 -0.009066177 0.004115092 0.000244440 0.000359036 -0.030140880 0.016135136 0.008900599 -0.010126736 -0.002384526 0.003566763 -0.004364289 -0.000469240 0.000208793 -0.010084875 0.001545735 0.000415615 -0.009250955 -0.004131762 0.007586749 -0.006272511 -0.001318983 -0.002046731 0.006484595 0.001146808 0.007103459 -0.001244892 -0.002845108 -0.002126855 -0.007550917 -0.001130302 0.002327209 0.006988818 0.000916978 0.005521037 0.003243823 0.001467193 -0.006054984 0.000462017 0.001929952 -0.006333444 -0.000810923 -0.000330012 -0.004775191 0.004042423 0.000348216 -0.007356473 0.000347974 -0.001561315 0.005463303 0.001996931 -0.004092425 0.002714520 -0.007388404 0.002197282 0.005150518 -0.009321715 0.000790677 0.004766699 -0.003308821 0.007366079 -0.002168977 0.004123259 -0.001707458 0.048410267 0.009242216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.957960168630 -786.958063391053 -0.000103222422 -786.958061079109 0.000002311944 -786.958064111169 -0.000003032060 -786.958189777078 -0.000125665909 -786.958189941815 -0.000000164737 -786.958190006524 -0.000000064709 -786.958190128251 -0.000000121727 -786.958190159272 -0.000000031021 -786.958190159927 -0.000000000655 -786.958190160066 -0.000000000138 -786.958190160059 0.000000000006 -786.958190160 12 7.829152194838e+02 -4.446556096505e+03 1.568231037368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V 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1.17436 0.81373 0.75392 0.45362 0.91183 0.92104 0.77502 -0.06216 -0.14492 0.21954 1.17428 0.81390 0.74003 0.60048 0.92347 0.92351 0.80047 0.13181 0.22650 0.27325 1.17440 0.81408 0.76194 0.32774 0.80004 0.94825 0.81356 -0.11402 -0.19722 0.20672 1.17435 0.81399 0.74753 0.56790 0.91950 0.93843 0.76259 0.09645 0.14670 0.24963 1.17436 0.81403 0.75193 0.55559 0.93545 0.92641 0.75874 0.06795 0.12785 0.23530 1.17436 0.81404 0.74833 0.56757 0.91866 0.93557 0.76733 0.04848 0.20241 0.24782 1.17436 0.81404 0.74938 0.54977 0.91495 0.93743 0.76595 0.05966 0.18399 0.24675 1.17431 0.81426 0.73252 0.65819 0.95429 0.78094 0.90045 0.17764 0.06505 0.13932 1.17442 0.81416 0.75512 0.52182 0.93289 0.90866 0.75951 0.14207 -0.02133 0.25156 1.17442 0.81414 0.75496 0.52381 0.92300 0.92158 0.75688 0.06300 0.05453 0.24910 1.17458 0.81417 0.79274 0.25068 0.88957 0.82867 0.74776 0.07367 0.06829 0.15407 1.17424 0.81437 0.72617 0.68271 0.92821 0.89432 0.88742 0.23477 0.16980 0.15394 1.17420 0.81427 0.72483 0.72719 0.86435 0.94610 0.92501 0.17112 0.24037 0.21789 0.50581 0.25249 0.50558 0.25040 0.51901 0.23394 0.51596 0.24494 0.50809 0.19654 0.51657 0.24424 0.51620 0.24410 0.51752 0.23792 0.51506 0.24295 0.51610 0.25976 0.51613 0.25915 0.51148 0.24623 0.51089 0.26631 0.50861 0.27130 0.50916 0.25558 0.50529 0.25929 0.50562 0.22412 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 36 O N C 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 H H -0.269731 -0.217739 0.299263 -0.703159 0.191352 0.273786 0.184019 -0.607692 0.464513 -0.417063 -0.347624 -0.424575 -0.396271 -0.396974 -0.238883 -0.235423 0.205805 -0.665954 -0.805320 0.241703 0.244019 0.247054 0.239104 0.295374 0.239189 0.239701 0.244562 0.241989 0.224135 0.224729 0.242290 0.222792 0.220095 0.235261 0.235415 0.270257 0.00000 4.43696126e-01 -1.69982385e+00 5.85040878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1278 -4.3205 1.4870 4.7064 -94.4836 -105.4547 -117.3928 -13.5032 6.4742 2.9218 11.2934 0.3223 -11.6158 -13.5032 6.4742 2.9218 -0.8505 -2.3445 -5.7388 -47.4659 -42.9061 18.2140 4.6884 -2.2352 6.0596 6.1233 -6943.0740 -1278.7165 -206.8643 -113.7745 83.8091 -40.8930 5.4211 -9.9034 -9.9958 -1500.3884 -1412.6490 -266.6138 35.4490 22.1912 11.7224 0 -786.9581902 8.334E-9 3.789E-5 8.3963975,0.2396377,-8.6360352,-10.039301,4.8134115,2.172279 C01 [X(C17H17N1O1)] 0.4436961 -1.6998238 0.5850409 @ 0.000008348 0.000099843 -0.000037670 0.000033280 0.000067917 -0.000067193 -0.000043188 -0.000064664 -0.000012270 -0.000017312 0.000089937 0.000017457 0.000030782 0.000013802 0.000021863 0.000018358 -0.000051003 -0.000000189 -0.000005244 0.000019854 -0.000009924 0.000112611 0.000006978 0.000017278 -0.000163442 -0.000027694 0.000000351 -0.000047200 0.000006665 -0.000018857 0.000082584 0.000014088 -0.000007530 -0.000007969 0.000008063 0.000007461 0.000019273 -0.000008043 0.000001872 0.000021693 0.000041800 0.000005243 0.000010084 -0.000008306 0.000006929 -0.000010624 0.000021025 -0.000000509 -0.000025061 -0.000163978 0.000102390 -0.000002110 -0.000025527 0.000004396 0.000025399 -0.000024194 -0.000114216 0.000001875 -0.000003667 0.000009295 0.000001186 -0.000008488 0.000007203 -0.000018801 0.000016655 0.000004216 -0.000010347 -0.000012789 -0.000012937 -0.000006029 -0.000013027 -0.000002157 -0.000001627 0.000009696 0.000012576 -0.000001221 -0.000005979 -0.000005699 -0.000014900 -0.000004687 0.000000290 0.000003351 -0.000003478 0.000015899 0.000002522 0.000004454 0.000006592 0.000000836 -0.000006864 -0.000002722 0.000019592 0.000001405 0.000012494 -0.000011928 -0.000009104 0.000008240 -0.000004607 -0.000003783 -0.000009700 0.000023018 0.000014071 0.000025104 -0.000016081 0.000027237 0.000018630 -0.000007101 -0.000018215 -0.000004205 234.18799999999987 AuxInfo=1/0/N:18,19,14,15,16,12,13,11,10,4,8,17,6,3,9,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s2s8;s5;s9s10;s6;s7;s2;s12;s13s15;s1s2;s14;s17;s4;s4;s8;s10;s11;s12;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000150511 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,14,15,16,12,13,11,10,4,8,17,6,3,9,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s2s8;s5;s9s10;s6;s7;s2;s12;s13s15;s1s2;s14;s17;s4;s4;s8;s10;s11;s12;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14396.inp" -scrdir="/scratch/" chk=000150511-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000150511 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 16 14 12 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 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 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 1.0078250 1.0078250 0 2 0 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 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 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| 0.000167 0.000039 0.019545 0.003777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.666046e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.4516184008 224 524 224 67 67 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 36 36 36 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,14,15,16,12,13,11,10,4,8,17,6,3,9,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s2s8;s5;s9s10;s6;s7;s2;s12;s13s15;s1s2;s14;s17;s4;s4;s8;s10;s11;s12;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358675 0.000000 5.200644 3.767220 0.000000 6.689847 5.124965 1.525981 0.000000 5.153390 4.297181 1.424796 2.417589 0.000000 7.361446 6.143306 2.385700 1.526194 2.356326 0.000000 6.581246 5.746061 2.356686 2.421001 1.473807 1.429722 0.000000 4.264939 2.485374 1.402040 2.641619 2.462449 3.766534 3.691058 0.000000 2.898220 1.447574 2.449017 3.913381 2.850289 4.776402 4.302799 1.427953 0.000000 4.107875 3.799525 2.446709 3.748583 1.411221 3.745230 2.635478 2.840158 2.469153 0.000000 2.801623 2.510257 2.812632 4.324352 2.443004 4.746165 3.871269 2.457454 1.427970 1.409392 0.000000 8.746950 7.537598 3.771816 2.651965 3.690440 1.405159 2.461870 5.129167 6.180198 5.030311 6.117292 0.000000 7.407413 6.891097 3.743357 3.760926 2.627932 2.467102 1.412966 5.026630 5.448748 3.346388 4.735186 2.859468 0.000000 3.688659 1.491155 4.265007 5.348567 5.145831 6.601984 6.494936 2.879801 2.515438 4.955572 3.815294 7.933440 7.763223 0.000000 9.380314 8.439279 4.754218 3.903249 4.272539 2.432996 2.819480 6.154682 7.020969 5.427120 6.690661 1.418654 2.460935 8.998497 0.000000 8.787560 8.158186 4.740715 4.329317 3.861302 2.819308 2.434249 6.110137 6.711504 4.737213 6.107503 2.462355 1.414534 8.922039 1.417384 0.000000 1.267601 1.413502 4.944544 6.373162 5.218143 7.266153 6.688656 3.770880 2.513694 4.407541 3.007183 8.669263 7.691963 2.506723 9.461464 9.030371 0.000000 4.443311 2.549389 4.752765 5.599506 5.818611 6.978498 7.071876 3.410044 3.404359 5.817910 4.775170 8.237536 8.403490 1.545869 9.403669 9.473564 3.339808 0.000000 2.421449 2.518347 6.273669 7.628928 6.678917 8.640799 8.149718 4.988381 3.881740 5.910238 4.503451 10.039225 9.189584 2.854544 10.897891 10.517199 1.532380 3.487292 0.000000 7.221880 5.410594 2.196402 1.107959 3.183505 2.193983 3.185917 3.013896 4.339334 4.443231 4.900026 3.020547 4.455314 5.381184 4.329686 4.903569 6.752151 5.682785 7.889745 0.000000 6.989623 5.423800 2.195645 1.108058 3.180256 2.193042 3.182566 3.011032 4.335233 4.438578 4.894798 3.020928 4.451269 5.552927 4.328906 4.900793 6.646159 5.495129 7.847114 1.776913 0.000000 4.816124 2.728908 2.155600 2.898205 3.443493 4.282750 4.509736 1.093382 2.202405 3.933180 3.459789 5.541268 5.898473 2.548311 6.715706 6.862395 4.089526 2.737531 5.060306 3.023081 3.013210 0.000000 4.530533 4.672483 3.449466 4.604406 2.187019 4.291818 2.964710 3.935728 3.452962 1.095710 2.164522 5.424819 3.195934 5.919587 5.544189 4.604000 5.059222 6.829379 6.550943 5.317816 5.313641 5.028835 0.000000 2.147656 2.733868 3.901480 5.411833 3.428197 5.771257 4.786235 3.442782 2.177943 2.167403 1.088995 7.118446 5.473576 4.169627 7.591403 6.879807 2.699523 5.202605 4.135183 5.976633 5.964666 4.362649 2.482169 0.000000 9.448588 8.053738 4.325864 2.948659 4.536656 2.181397 3.461205 5.580242 6.774874 5.925479 6.899148 1.096429 3.955866 8.273528 2.185354 3.454625 9.261184 8.443447 10.562324 3.066891 3.068909 5.795033 6.417363 7.940281 0.000000 7.140577 6.951662 4.278428 4.608116 2.949170 3.465671 2.187983 5.409069 5.552093 3.187992 4.589173 3.955332 1.095876 7.979199 3.453471 2.182818 7.580103 8.723693 9.089820 5.322630 5.317333 6.383981 2.685851 5.139455 5.051715 0.000000 3.896631 2.118645 5.259976 6.364208 6.049654 7.588542 7.422684 3.902755 3.357016 5.719530 4.489119 8.921442 8.646412 1.102089 9.960404 9.836888 2.642361 2.177337 2.432978 6.322999 6.620759 3.610386 6.605020 4.636374 9.270943 8.794568 0.000000 4.437435 2.108196 3.811233 4.745567 4.796223 6.025583 6.039767 2.551607 2.586719 4.816584 3.885745 7.306748 7.338558 1.103200 8.408947 8.420192 3.353906 2.189974 3.839257 4.597269 5.061901 2.126211 5.820486 4.426103 7.595214 7.645404 1.761968 0.000000 10.471405 9.508425 5.793180 4.819532 5.366830 3.427277 3.915283 7.187055 8.098309 6.517573 7.786501 2.181735 3.448810 10.021138 1.095853 2.178833 10.547406 10.380799 11.977060 5.143172 5.143064 7.687520 6.596899 8.683282 2.513895 4.351797 10.987813 9.401782 0.000000 9.522016 9.066188 5.774317 5.424163 4.786273 3.915153 3.429611 7.120467 7.622228 5.487808 6.890177 3.450448 2.177377 9.900691 2.177692 1.095921 9.859130 10.493167 11.361735 5.983841 5.980667 7.913525 5.166639 7.566078 4.352919 2.510967 10.790651 9.420391 2.500282 0.000000 4.685166 2.826466 4.120433 4.828678 5.262574 6.217200 6.411784 2.913604 3.235574 5.447252 4.595564 7.429194 7.760806 2.206209 8.618238 8.759323 3.768121 1.102943 4.250608 5.014023 4.579283 2.163825 6.488832 5.185186 7.598508 8.159342 3.106073 2.578912 9.568799 9.792994 0.000000 4.208286 2.854945 5.515443 6.451524 6.455206 7.768986 7.757979 4.174486 3.906090 6.289739 5.144223 9.048842 9.038084 2.203086 10.166198 10.158801 3.175111 1.104168 3.046279 6.647258 6.290738 3.654377 7.231044 5.392638 9.298442 9.275972 2.534886 3.113049 11.159131 11.148105 1.778151 0.000000 5.463320 3.489958 5.419051 6.071860 6.597165 7.529347 7.774089 4.136848 4.319818 6.715187 5.724294 8.716510 9.144188 2.186911 9.956494 10.142279 4.296264 1.105725 4.208058 5.977261 5.932079 3.282011 7.753001 6.186806 8.806488 9.538192 2.515438 2.509245 10.890203 11.189410 1.790443 1.787009 0.000000 3.204126 2.839004 6.483219 7.720095 7.080631 8.860227 8.524941 5.127251 4.249124 6.483251 5.111579 10.234014 9.656011 2.733914 11.191909 10.931717 2.216544 2.887538 1.103601 7.947390 7.802573 4.980164 7.226224 4.914169 10.661370 9.657895 2.334199 3.804270 12.249975 11.829150 3.735451 2.226659 3.498485 0.000000 3.114673 2.879674 6.578449 7.914364 6.992561 8.933308 8.453533 5.298978 4.228464 6.232545 4.844217 10.324740 9.490880 2.953462 11.187535 10.812755 2.193784 3.868435 1.106328 8.044447 8.237918 5.345114 6.862399 4.477062 10.837710 9.390863 2.195464 3.754062 12.262748 11.655535 4.753061 3.635923 4.398251 1.788474 0.000000 2.472047 3.400125 7.061575 8.465733 7.320168 9.388390 8.787706 5.844225 4.636945 6.411080 5.019112 10.790164 9.733939 3.929778 11.571460 11.094890 2.126196 4.455593 1.099759 8.808024 8.673945 6.008847 6.917924 4.452525 11.369144 9.533190 3.525286 4.916201 12.659049 11.883489 5.151646 3.857582 5.197795 1.791164 1.788730 0.000000 C17H17NO 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,14,15,16,12,13,11,10,4,8,17,6,3,9,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s2s8;s5;s9s10;s6;s7;s2;s12;s13s15;s1s2;s14;s17;s4;s4;s8;s10;s11;s12;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0813859 0.1747062 0.1528007 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= 11026 NPrTT= 56395 LenC2= 9607 LenP2D= 31221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.96D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.600483436463 -786.534805909955 0.065677526509 -786.797143856272 -0.262337946318 -786.847035498320 -0.049891642048 -786.953331231099 -0.106295732779 -786.957408384900 -0.004077153802 -786.957942054267 -0.000533669367 -786.958054331011 -0.000112276743 -786.958060110618 -0.000005779607 -786.958194320057 -0.000134209439 -786.958193266916 0.000001053141 -786.958194793363 -0.000001526447 -786.958194830989 -0.000000037626 -786.958194890193 -0.000000059204 -786.958194894213 -0.000000004021 -786.958194894432 -0.000000000218 -786.958194894438 -0.000000000006 -786.958194894431 0.000000000007 -786.958194894 18 7.829151865581e+02 -4.446555969209e+03 1.568230969355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238467. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 8.26D+02 2.38D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.28D+02 3.15D+00. 108 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.96D-01 6.87D-02. 108 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.24D-04 1.13D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 3.23D-08 1.68D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.34D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.48D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.003 4.258 194.489 -2.544 0.674 95.253 578.683 19.968 424.792 -4.032 9.630 157.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2664.900S Sat Sep 2 23:23:18 2017 -18.73337 -14.04656 -10.00401 -9.95091 -9.94986 -9.91182 -9.90978 -9.90966 -9.90798 -9.90639 -9.90510 -9.90468 -9.90446 -9.90310 -9.90276 -9.90247 -9.90195 -9.90156 -9.89560 -0.94788 -0.86601 -0.80481 -0.76371 -0.72619 -0.69887 -0.69459 -0.67602 -0.67020 -0.63889 -0.62280 -0.59149 -0.57584 -0.54751 -0.52391 -0.51870 -0.48826 -0.46264 -0.45956 -0.44002 -0.42306 -0.41494 -0.41038 -0.40658 -0.39966 -0.38896 -0.37919 -0.37858 -0.37413 -0.36396 -0.36018 -0.35670 -0.35277 -0.33520 -0.33230 -0.32337 -0.32261 -0.31869 -0.31019 -0.30645 -0.29052 -0.28957 -0.26387 -0.22383 -0.22324 -0.21607 -0.19844 -0.17868 -0.06225 -0.04151 -0.02751 -0.02427 0.01191 0.06147 0.07441 0.07938 0.09027 0.09252 0.09865 0.10369 0.11032 0.11969 0.12434 0.12824 0.13147 0.13436 0.13939 0.14479 0.14655 0.15491 0.16257 0.16796 0.17867 0.18546 0.19095 0.19665 0.20589 0.21074 0.21934 0.22216 0.23112 0.23527 0.23766 0.24195 0.24546 0.26076 0.26263 0.27301 0.27787 0.28007 0.29588 0.29987 0.30334 0.30542 0.31118 0.31328 0.32843 0.33165 0.34178 0.34631 0.35050 0.35553 0.36078 0.36607 0.36974 0.37271 0.37617 0.38887 0.39312 0.39807 0.40790 0.41096 0.41478 0.41900 0.42114 0.42717 0.43076 0.44305 0.45122 0.45769 0.46563 0.47612 0.48910 0.49771 0.51201 0.52565 0.52715 0.53302 0.55037 0.55706 0.56418 0.57825 0.60119 0.61531 0.61988 0.64338 0.64957 0.66744 0.67992 0.69757 0.71948 0.72471 0.74149 0.76041 0.77708 0.80268 0.82055 0.84295 0.84833 0.85882 0.88253 0.92128 0.92933 0.93929 0.94368 0.96202 0.96807 0.97784 1.00156 1.00989 1.01857 1.03851 1.06254 1.07364 1.08284 1.09188 1.09960 1.10916 1.12070 1.14769 1.15954 1.18185 1.18623 1.20652 1.22686 1.23601 1.24841 1.27305 1.29742 1.34986 1.39806 1.42987 1.47188 1.47750 1.56346 1.66650 22.28364 22.41803 22.45886 22.51494 22.54270 22.58164 22.59629 22.61133 22.62543 22.62919 22.65244 22.67456 22.71093 22.74481 22.76395 22.79954 22.83153 31.52697 41.55162 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 36 O N C 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 H H -0.269734 -0.217737 0.299253 -0.703163 0.191337 0.273781 0.184000 -0.607682 0.464537 -0.417051 -0.347653 -0.424567 -0.396259 -0.396984 -0.238879 -0.235420 0.205806 -0.665946 -0.805323 0.241704 0.244021 0.247054 0.239105 0.295381 0.239192 0.239703 0.244564 0.241993 0.224134 0.224729 0.242287 0.222792 0.220093 0.235262 0.235415 0.270256 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 O N C C C C C C C C C C C C C C C C C -0.269734 -0.217737 0.299253 -0.217438 0.191337 0.273781 0.184000 -0.360628 0.464537 -0.177946 -0.052272 -0.185375 -0.156555 0.089573 -0.014745 -0.010691 0.205806 0.019226 -0.064391 0.00000 -4.60985397e-01 1.69037513e+00 5.98886855e-01 3.43002592e+02 4.25782315e+00 1.94488639e+02 -2.54420155e+00 6.74361048e-01 9.52526124e+01 -0.0005 0.0001 0.0002 1.4981 3.4510 9.0250 19.4278 45.5388 74.3016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2967 45.5309 74.2995 110.1927 123.5117 143.5661 160.5290 176.7858 181.9525 209.8110 234.0162 245.5863 262.2415 332.0796 351.2259 414.1832 419.5794 434.4256 446.5775 463.8339 502.4051 508.4780 541.6792 559.4744 566.2177 598.9981 607.4933 642.5364 669.8394 707.9389 740.5528 741.7131 776.6943 778.3813 809.3341 831.9357 837.6001 860.3785 872.5452 928.2629 933.8026 947.0744 961.3455 967.7808 984.5299 991.8326 1001.3459 1025.3065 1026.6697 1076.6843 1094.1948 1106.2367 1124.2258 1131.9151 1140.7896 1168.0315 1175.6893 1190.0320 1203.1823 1230.5166 1252.9759 1264.3721 1304.6332 1307.2628 1343.4884 1351.8924 1374.8413 1377.7273 1390.3234 1395.4496 1428.0071 1444.3436 1448.0746 1450.3470 1462.4443 1465.5647 1475.0585 1488.5721 1495.1247 1508.7825 1580.6291 1590.8866 1594.9873 1621.1677 1628.2859 2979.7959 2989.0197 2989.6983 3023.7611 3032.4953 3074.5472 3077.8169 3086.0281 3101.5482 3119.6073 3127.3695 3129.3629 3136.6988 3141.4524 3157.3132 3160.0367 3214.4161 4.4771 4.5361 3.6862 4.3451 4.4173 3.8012 2.5351 1.0387 1.1787 3.6704 2.5576 4.1704 4.2959 4.1537 4.1831 3.0324 2.6317 2.9844 3.7530 3.9865 4.0634 3.4363 5.0080 3.6291 4.2157 3.5502 3.1657 5.8652 5.4331 2.9930 1.9567 3.3172 2.0484 1.7220 2.5253 2.6077 1.7421 1.4615 1.3573 2.6944 1.6134 2.4799 1.5258 1.6865 1.3280 2.9033 2.2576 2.1250 1.6674 2.3095 2.1469 2.2869 2.1500 1.1469 1.9740 1.1596 1.4528 1.8628 1.7226 2.6723 1.7435 2.2935 1.4442 1.9210 1.7828 1.6786 4.7248 1.2319 2.7111 1.4021 1.1528 3.0063 1.1209 2.8117 1.9697 1.2525 1.0548 1.2915 2.0667 1.0957 6.7476 6.7581 7.7935 7.3096 7.2862 1.0607 1.0389 1.0365 1.0995 1.0626 1.0992 1.0971 1.0995 1.1013 1.0856 1.0892 1.0983 1.0913 1.0945 1.0903 1.1002 1.0932 0.0010 0.0055 0.0120 0.0311 0.0397 0.0462 0.0385 0.0191 0.0230 0.0952 0.0825 0.1482 0.1741 0.2699 0.3040 0.3065 0.2730 0.3319 0.4410 0.5053 0.6043 0.5235 0.8658 0.6693 0.7963 0.7505 0.6883 1.4267 1.4363 0.8838 0.6322 1.0752 0.7281 0.6147 0.9746 1.0634 0.7201 0.6374 0.6089 1.3679 0.8289 1.3106 0.8308 0.9307 0.7584 1.6828 1.3337 1.3162 1.0355 1.5774 1.5145 1.6489 1.6010 0.8657 1.5136 0.9321 1.1832 1.5543 1.4692 2.3840 1.6127 2.1602 1.4483 1.9342 1.8959 1.8075 5.2619 1.3776 3.0877 1.6087 1.3851 3.6951 1.3849 3.4846 2.4820 1.5850 1.3522 1.6861 2.7219 1.4696 9.9325 10.0775 11.6814 11.3189 11.3818 5.5488 5.4686 5.4588 5.9228 5.7571 6.1218 6.1234 6.1695 6.2421 6.2246 6.2763 6.3371 6.3261 6.3637 6.4039 6.4732 6.6551 2.3722 1.0104 2.4060 0.7502 0.3072 0.9270 0.2282 0.1750 0.7825 2.6574 6.2734 9.9852 0.4854 0.1779 3.0085 7.1437 3.0890 2.0354 1.6244 7.0116 0.1988 0.7615 0.0098 7.0210 0.1606 8.5349 0.4071 1.7381 3.3097 0.0163 42.2704 16.9552 49.8611 20.5845 1.6697 6.8502 22.4701 10.0778 5.3011 0.6719 1.5920 3.5925 4.6620 8.4104 0.0941 32.6419 25.1806 10.8286 6.7942 6.5785 13.6340 6.4820 49.2198 0.0594 12.8769 0.6744 11.6477 6.5754 6.0803 5.9591 196.4147 29.4367 3.6481 8.0837 114.4715 177.2523 13.1717 42.0416 3.3195 33.0143 16.3250 7.0314 38.7200 113.2762 15.4140 10.2451 11.5022 27.3905 37.3175 14.0401 60.9484 16.4032 161.6773 4.0451 31.7560 16.0141 10.5840 27.0647 8.6687 24.8419 6.1905 13.7697 34.2652 54.9548 4.7820 5.7105 7.5255 6.9850 36.2152 17.5500 39.7626 1.3892 8 7 6 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 1 1 -0.07 -0.09 0.24 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.01 0.16 0.00 0.00 -0.05 0.00 0.01 0.09 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 -0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.01 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