Gaussian 09 GINC-KIMIK2073 CBGUSER 000149464 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1919999999999 0 1 AuxInfo=1/0/N:19,18,17,16,15,14,13,10,7,12,9,8,4,6,11,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:29O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s3;s4s8;s1s6s7;s5;s6;s9s13;s9;s12s15;s8;s12;s17s18;s7;s7;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30465.inp" -scrdir="/scratch/" chk=000149464.chk nprocshared=4 mem=3GB #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 000149464 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 16 12 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 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 12 12 13 13 14 15 15 16 17 17 18 18 19 11 3 4 6 5 9 7 10 8 12 11 13 11 20 21 10 17 14 15 22 16 18 14 23 24 16 25 26 19 27 19 28 29 1.2159 1.3888 1.3751 1.3689 1.4047 1.405 1.5018 1.3867 1.4264 1.4078 1.468 1.3812 1.5338 1.0927 1.0925 1.419 1.4011 1.4243 1.4034 1.0868 1.411 1.4026 1.4093 1.0841 1.0887 1.4053 1.0876 1.0885 1.398 1.0878 1.398 1.0878 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 7 3 3 8 2 2 11 4 4 4 11 11 20 5 5 10 3 3 14 4 4 8 1 1 6 5 5 16 6 6 14 9 9 13 9 9 16 12 12 15 8 8 19 12 12 19 17 17 18 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 6 6 5 9 9 7 10 10 8 12 12 11 13 13 11 20 21 20 21 21 10 17 17 14 15 15 8 22 22 6 7 7 16 18 18 14 23 23 13 24 24 16 25 25 15 26 26 19 27 27 19 28 28 18 29 29 124.0739 122.8683 113.0578 117.6421 118.4876 123.8702 110.1136 119.2046 130.6818 119.685 118.3137 122.0013 107.2858 120.8323 131.8819 101.3128 111.317 111.3152 109.8808 109.8822 112.5628 119.9468 117.8433 122.2099 118.251 116.8572 124.8918 119.4475 119.9084 120.644 124.8189 126.9511 108.23 118.8879 118.1695 122.9427 117.8391 121.6369 120.524 121.7217 119.6438 118.6345 120.6836 120.3382 118.9782 121.3873 120.0871 118.5255 120.6189 120.535 118.8461 120.6398 120.469 118.8912 120.7272 119.6352 119.6376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 9 9 2 2 5 5 2 2 2 10 10 10 2 2 7 7 3 3 12 12 3 3 8 8 2 2 13 13 2 2 11 11 4 4 20 20 21 21 5 5 17 17 5 5 10 10 3 3 15 15 3 3 14 14 5 5 18 18 5 5 16 16 6 6 23 23 9 9 25 25 8 8 27 27 12 12 28 28 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 11 11 10 10 10 10 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 5 9 5 9 7 10 7 10 11 13 11 13 8 12 8 12 14 15 14 15 11 20 21 11 20 21 8 22 8 22 10 17 10 17 16 18 16 18 1 7 1 7 14 23 14 23 1 6 1 6 1 6 4 22 4 22 19 27 19 27 13 24 13 24 16 25 16 25 15 26 15 26 19 28 19 28 9 24 9 24 12 26 12 26 18 29 18 29 17 29 17 29 0.0101 -179.9899 -179.99 0.01 179.9812 -0.0198 -0.0188 179.9803 -179.9987 0.0041 0.0012 -179.996 0.0092 180.0 -179.9908 0.0 -0.0137 179.9908 179.9863 -0.0092 0.0264 116.7918 -116.7398 -179.9725 -63.2071 63.2613 0.0096 -179.9906 -179.9916 0.0083 -0.0185 179.9904 179.9911 0.0 0.0046 -179.9907 179.9952 -0.0002 -179.9786 0.0163 0.0182 -179.987 -0.0134 179.9976 179.9901 0.0012 179.9694 -0.0253 62.1577 -117.837 -62.2203 117.785 0.009 -179.9909 179.9996 -0.0002 -0.0047 179.9965 -179.9955 0.0057 0.0044 179.9996 179.9994 -0.0053 0.0137 -179.9945 -179.9814 0.0103 0.0001 179.994 179.9952 -0.0108 0.0051 -179.9996 -179.9901 0.0053 0.0092 -179.9861 179.9983 0.003 -0.0096 179.9963 179.9985 0.0044 0.0097 -179.9973 -179.9915 0.0015 -0.0099 179.9971 179.9947 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8328 LenP2D= 28525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.45D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00647 0.00843 0.01575 0.01856 0.01883 0.01907 0.01913 0.01929 0.01957 0.01971 0.01981 0.01999 0.02029 0.02031 0.02037 0.02065 0.02079 0.02084 0.02094 0.02100 0.02105 0.02115 0.02160 0.02346 0.04788 0.06237 0.08550 0.09576 0.14701 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16051 0.22039 0.22181 0.22618 0.22928 0.23614 0.23851 0.24385 0.24611 0.24725 0.24998 0.25015 0.25247 0.27659 0.31137 0.32274 0.33900 0.34513 0.34569 0.34965 0.34992 0.35070 0.35085 0.35107 0.35191 0.35206 0.35516 0.36044 0.38529 0.40114 0.41062 0.42180 0.42213 0.43180 0.43416 0.43811 0.44265 0.44917 0.45230 0.45838 0.45954 0.46217 0.47236 0.48482 0.48766 0.94532 RFO step: Lambda=-2.80688204D-06. 1 2 0.00045323 0.00000018 0.00000043 0.00000040 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 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 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 2.38048 2.66896 2.72026 2.66981 2.69585 2.71578 2.87803 2.61767 2.73556 2.71854 2.82019 2.68076 2.96689 2.09037 2.09039 2.76039 2.68666 2.71095 2.73463 2.07196 2.74272 2.68763 2.67386 2.06912 2.07207 2.62802 2.07143 2.07280 2.67373 2.07191 2.66868 2.07152 2.07023 2.15354 2.14397 1.98567 2.06464 2.06825 2.15030 1.87031 2.07148 2.34140 2.08498 2.07425 2.12396 1.87675 2.07945 2.32698 1.82287 1.98002 1.97995 1.90867 1.90857 1.86277 2.09615 2.05080 2.13624 2.06657 2.03855 2.17806 2.09559 2.12356 2.06404 2.23306 2.18095 1.86917 2.05964 2.06879 2.15476 2.07775 2.09990 2.10554 2.13037 2.06922 2.08359 2.10839 2.07960 2.09519 2.13525 2.05892 2.08902 2.10996 2.08396 2.08927 2.09576 2.08996 2.09746 2.11710 2.08150 2.08459 -0.00002 3.14156 -3.14157 0.00001 -3.14158 0.00001 -0.00002 3.14156 -3.14159 0.00001 0.00004 -3.14155 0.00001 -3.14159 -3.14157 0.00001 -0.00001 3.14158 3.14157 -0.00002 -0.00001 2.07694 -2.07679 -3.14159 -1.06464 1.06481 0.00001 3.14159 3.14159 -0.00002 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 -3.14141 -0.00005 0.00018 3.14155 -0.00002 -3.14158 3.14157 0.00001 3.14141 0.00003 1.01672 -2.12466 -1.01723 2.12458 -0.00002 3.14159 3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14158 3.14158 -0.00002 0.00002 -3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00002 -3.14156 3.14158 0.00000 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14159 3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00001 -0.00008 -0.00033 0.00019 -0.00027 -0.00001 -0.00028 -0.00038 0.00000 -0.00026 -0.00031 -0.00049 -0.00003 -0.00052 0.00001 0.00001 -0.00002 -0.00013 0.00005 -0.00013 -0.00001 -0.00001 -0.00012 -0.00005 -0.00005 -0.00003 0.00002 -0.00003 -0.00007 -0.00001 -0.00005 0.00001 -0.00003 -0.00007 0.00014 0.00008 -0.00022 -0.00002 0.00004 -0.00002 0.00001 -0.00020 0.00019 -0.00001 -0.00003 0.00004 0.00008 -0.00001 -0.00008 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00006 0.00009 -0.00015 0.00001 0.00011 -0.00011 0.00003 0.00003 -0.00005 -0.00010 -0.00004 0.00014 0.00012 -0.00001 -0.00012 -0.00004 -0.00001 0.00005 -0.00008 0.00009 -0.00001 -0.00005 -0.00003 0.00008 -0.00012 0.00006 0.00006 -0.00007 0.00008 -0.00001 0.00003 0.00003 -0.00006 -0.00009 0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00029 -0.00018 0.00073 -0.00001 0.00008 -0.00012 -0.00063 -0.00037 -0.00034 -0.00017 -0.00073 0.00012 -0.00047 0.00016 0.00016 0.00030 -0.00010 -0.00016 0.00030 0.00000 0.00030 -0.00016 -0.00025 0.00000 -0.00004 -0.00032 -0.00001 0.00004 -0.00009 -0.00004 -0.00006 -0.00005 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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 0.00001 -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 -0.00022 -0.00067 0.00010 -0.00053 -0.00018 -0.00058 -0.00070 0.00030 -0.00047 -0.00067 -0.00095 -0.00002 -0.00148 -0.00005 -0.00006 -0.00013 -0.00020 0.00029 -0.00039 -0.00001 -0.00012 -0.00013 0.00011 -0.00013 -0.00005 0.00029 -0.00008 -0.00021 0.00014 -0.00008 0.00015 -0.00004 -0.00018 0.00066 0.00005 -0.00071 -0.00019 0.00022 -0.00003 0.00030 -0.00068 0.00039 -0.00004 -0.00025 0.00029 0.00021 0.00011 -0.00032 -0.00018 -0.00051 -0.00048 0.00018 0.00030 0.00071 0.00021 0.00017 -0.00038 -0.00001 0.00038 -0.00037 0.00004 -0.00010 0.00006 -0.00058 0.00021 0.00038 0.00055 -0.00023 -0.00032 -0.00012 0.00007 0.00005 -0.00025 0.00047 -0.00022 -0.00019 0.00006 0.00013 -0.00045 0.00054 -0.00009 -0.00022 0.00043 -0.00021 0.00020 0.00028 -0.00048 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0.00090 0.00001 0.00005 0.00003 0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00007 0.00006 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 2.38055 2.66812 2.72108 2.66926 2.69576 2.71508 2.87671 2.61760 2.73475 2.71770 2.81851 2.68085 2.96495 2.09047 2.09049 2.76057 2.68636 2.71108 2.73454 2.07195 2.74290 2.68734 2.67372 2.06900 2.07198 2.62800 2.07135 2.07262 2.67378 2.07178 2.66877 2.07143 2.07004 2.15413 2.14418 1.98488 2.06461 2.06842 2.15016 1.87019 2.07054 2.34245 2.08489 2.07417 2.12413 1.87698 2.07931 2.32690 1.82308 1.98005 1.98002 1.90881 1.90883 1.86211 2.09636 2.05111 2.13571 2.06660 2.03892 2.17766 2.09585 2.12396 2.06338 2.23289 2.18066 1.86963 2.06009 2.06868 2.15442 2.07776 2.09960 2.10583 2.13011 2.06966 2.08342 2.10824 2.07913 2.09582 2.13480 2.05893 2.08946 2.10969 2.08432 2.08918 2.09592 2.09012 2.09714 2.11685 2.08170 2.08464 0.00005 -3.14154 -3.14157 0.00002 3.14150 -0.00003 -0.00006 3.14159 3.14149 -0.00006 -0.00013 3.14150 -0.00002 3.14158 3.14157 -0.00002 0.00002 -3.14158 -3.14157 0.00002 0.00022 2.07748 -2.07706 -3.14144 -1.06418 1.06446 -0.00001 3.14158 -3.14153 0.00007 -0.00002 -3.14159 3.14157 -0.00001 0.00001 -3.14159 -3.14158 0.00001 3.14116 0.00026 -0.00048 -3.14138 0.00006 3.14159 -3.14148 0.00005 -3.14122 -0.00029 1.01706 -2.12520 -1.01633 2.12460 0.00003 -3.14156 -3.14158 0.00001 0.00000 3.14159 -3.14157 0.00001 -0.00002 3.14159 3.14158 0.00001 -0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00002 3.14155 -3.14155 0.00002 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000516 0.000093 0.002248 0.000453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615193e-06 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 12 12 13 13 14 15 15 16 17 17 18 18 19 11 3 4 6 5 9 7 10 8 12 11 13 11 20 21 10 17 14 15 22 16 18 14 23 24 16 25 26 19 27 19 28 29 1.2597 1.4124 1.4395 1.4128 1.4266 1.4371 1.523 1.3852 1.4476 1.4386 1.4924 1.4186 1.57 1.1062 1.1062 1.4607 1.4217 1.4346 1.4471 1.0964 1.4514 1.4222 1.4149 1.0949 1.0965 1.3907 1.0962 1.0969 1.4149 1.0964 1.4122 1.0962 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 4 2 2 5 2 2 7 3 3 8 2 2 11 4 4 4 11 11 20 5 5 10 3 3 14 4 4 8 1 1 6 5 5 16 6 6 14 9 9 13 9 9 16 12 12 15 8 8 19 12 12 19 17 17 18 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 6 6 5 9 9 7 10 10 8 12 12 11 13 13 11 20 21 20 21 21 10 17 17 14 15 15 8 22 22 6 7 7 16 18 18 14 23 23 13 24 24 16 25 25 15 26 26 19 27 27 19 28 28 18 29 29 123.3886 122.8406 113.7708 118.2952 118.5018 123.2029 107.1607 118.6868 134.1525 119.4606 118.8456 121.6939 107.5301 119.1439 133.326 104.4429 113.4471 113.443 109.3586 109.353 106.7289 120.1006 117.5021 122.3974 118.406 116.8002 124.7938 120.0682 121.6713 118.2605 127.9449 124.9595 107.0956 118.0086 118.533 123.4584 119.0462 120.3152 120.6386 122.0615 118.5574 119.3811 120.802 119.1524 120.0455 122.3406 117.9675 119.6919 120.8917 119.4019 119.7065 120.0784 119.7458 120.1757 121.301 119.2609 119.4381 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 9 9 2 2 5 5 2 2 2 10 10 10 2 2 7 7 3 3 12 12 3 3 8 8 2 2 13 13 2 2 11 11 4 4 20 20 21 21 5 5 17 17 5 5 10 10 3 3 15 15 3 3 14 14 5 5 18 18 5 5 16 16 6 6 23 23 9 9 25 25 8 8 27 27 12 12 28 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 11 11 10 10 10 10 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 5 9 5 9 7 10 7 10 11 13 11 13 8 12 8 12 14 15 14 15 11 20 21 11 20 21 8 22 8 22 10 17 10 17 16 18 16 18 1 7 1 7 14 23 14 23 1 6 1 6 1 6 4 22 4 22 19 27 19 27 13 24 13 24 16 25 16 25 15 26 15 26 19 28 19 28 9 24 9 24 12 26 12 26 18 29 18 29 17 29 17 -0.001 -180.0017 -179.9986 0.0007 180.0009 0.0003 -0.0013 179.9981 180.0003 0.0003 0.0025 180.0025 0.0007 180.0001 180.0014 0.0008 -0.0007 -180.0005 -180.0015 -0.0012 -0.0004 118.9997 -118.9915 -179.9997 -60.9996 61.0092 0.0007 179.9999 -180.0001 -0.0009 0.0002 -180.0 180.0009 0.0006 -0.0003 -179.9999 -180.0009 -0.0005 180.0105 -0.0026 0.0105 -180.0026 -0.0012 180.0005 -180.0012 0.0006 -180.0107 0.0018 58.2537 -121.7338 -58.2828 121.7297 -0.001 -180.0002 -180.0007 0.0 -0.0006 179.9999 -180.0009 -0.0003 -0.0002 179.9994 179.9995 -0.0009 0.001 -180.0 180.0013 0.0003 0.0001 180.0001 -180.0002 -0.0003 0.0004 179.9999 180.0008 0.0002 0.0012 180.0016 -180.0006 -0.0002 -0.0005 -180.0005 180.0005 0.0005 0.0006 180.0002 -180.0 -0.0003 -0.0004 -180.0001 180.0001 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1919999999999 AuxInfo=1/0/N:19,18,17,16,15,14,13,10,7,12,9,8,4,6,11,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:29O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s3;s4s8;s1s6s7;s5;s6;s9s13;s9;s12s15;s8;s12;s17s18;s7;s7;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.451726 0.000000 4.736787 1.388845 0.000000 3.539007 1.375087 2.441252 0.000000 5.836263 2.390033 1.404687 2.812929 0.000000 2.381602 1.368883 2.422044 2.288925 3.671428 0.000000 2.464367 2.359323 3.699116 1.501757 4.293897 2.432322 0.000000 5.903619 2.755462 2.447937 2.423043 1.426424 4.120268 3.875775 0.000000 5.161348 2.400926 1.405020 3.693368 2.479328 2.803196 4.735321 3.763501 0.000000 4.894651 2.382120 2.830439 1.386673 2.463547 3.577341 2.625462 1.418994 4.232727 0.000000 1.215945 2.285416 3.625381 2.347624 4.649532 1.468013 1.533754 4.689415 4.243137 3.722374 0.000000 7.112700 3.671506 2.414700 4.220384 1.407766 4.834931 5.696635 2.478871 2.856352 3.764550 5.956791 0.000000 3.084515 2.391553 2.830580 3.584470 4.231928 1.381176 3.796306 5.032134 2.474967 4.765579 2.601909 5.111204 0.000000 4.462480 2.741817 2.428370 4.111378 3.748601 2.389943 4.748252 4.870912 1.424257 5.010259 3.819456 4.278105 1.409317 0.000000 6.564325 3.662302 2.392772 4.833175 2.823202 4.205013 6.021618 4.248763 1.403436 5.078015 5.635993 2.455867 3.785712 2.506979 0.000000 7.405223 4.144442 2.755665 5.037517 2.427344 5.028411 6.415311 3.751595 2.440767 4.889692 6.350461 1.411015 4.913386 3.776886 1.405295 0.000000 7.247927 4.155970 3.708970 3.719519 2.421693 5.521348 5.087147 1.401089 4.900614 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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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13245 0.85921 0.97480 0.83417 1.09627 1.34309 0.96312 0.19395 0.42476 0.33655 1.17417 0.81344 0.75876 0.39343 0.96471 0.95828 0.77665 -0.03361 0.04604 0.21816 1.17418 0.81354 0.75303 0.40277 0.94746 0.94248 0.78931 -0.07830 -0.05256 0.20222 1.17428 0.81362 0.75470 0.37153 0.92791 0.93664 0.76646 -0.07809 -0.20636 0.19650 1.17421 0.81358 0.74982 0.46118 0.93956 0.93122 0.79056 -0.04577 -0.01444 0.20931 1.17422 0.81365 0.75640 0.38774 0.93661 0.94169 0.79250 -0.17901 -0.03056 0.22261 1.17414 0.81411 0.72273 0.65399 0.87383 0.91439 0.94426 0.10387 0.17328 0.27227 1.17427 0.81375 0.75798 0.37369 0.94077 0.92678 0.77768 -0.08510 -0.41926 0.20050 1.17428 0.81375 0.76013 0.38896 0.93974 0.93671 0.76972 -0.08315 -0.40136 0.19654 1.17430 0.81389 0.74432 0.61220 0.92570 0.94842 0.76893 0.24099 0.25195 0.24173 1.17456 0.81364 0.79115 0.32345 0.88559 0.92521 0.68924 0.08729 0.17823 0.16293 1.17426 0.81376 0.75873 0.37646 0.94041 0.93633 0.77896 -0.29237 -0.20651 0.20278 1.17434 0.81396 0.75175 0.56930 0.95630 0.93436 0.74161 0.19374 0.06917 0.21651 1.17436 0.81397 0.75017 0.56596 0.91245 0.94574 0.75820 0.08647 0.21321 0.25454 1.17434 0.81395 0.74897 0.57185 0.92283 0.94904 0.75809 0.11503 0.19958 0.24915 1.17436 0.81394 0.75152 0.57332 0.94455 0.92665 0.74883 0.22445 0.09569 0.24433 1.17433 0.81395 0.75176 0.56098 0.92703 0.94951 0.75682 0.09730 0.21358 0.24804 1.17434 0.81396 0.75188 0.55613 0.93868 0.93447 0.75770 0.13158 0.16052 0.24690 1.17437 0.81410 0.75402 0.52372 0.94371 0.92901 0.75430 0.11554 -0.00860 0.24121 0.50858 0.22620 0.50862 0.22609 0.51966 0.22115 0.51688 0.20727 0.51840 0.23279 0.51920 0.23040 0.51860 0.23828 0.52000 0.22697 0.51958 0.23354 0.51997 0.24587 4.3842 -0.0370 -0.0013 4.3844 -117.8644 -89.3843 -111.6701 1.6510 0.0065 -0.0006 -11.5581 16.9220 -5.3639 1.6510 0.0065 -0.0006 166.3919 -7.1364 -0.0033 -0.8449 -17.1818 -0.0187 -15.3189 4.7043 0.0002 0.0128 -4186.8114 -1673.3637 -127.5358 111.6797 0.1253 16.3570 0.0253 -0.0015 -0.0053 -839.6828 -681.8543 -365.3710 -0.0054 -0.0023 -17.4038 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 0 232.1919999999999 AuxInfo=1/0/N:19,18,17,16,15,14,13,10,7,12,9,8,4,6,11,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:29O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s3;s4s8;s1s6s7;s5;s6;s9s13;s9;s12s15;s8;s12;s17s18;s7;s7;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.567634 0.000000 4.878951 1.412354 0.000000 3.663898 1.439498 2.510891 0.000000 5.998575 2.437216 1.426585 2.881265 0.000000 2.475079 1.412800 2.480917 2.389071 3.757460 0.000000 2.513614 2.384400 3.748117 1.522990 4.369490 2.463677 0.000000 6.062106 2.808075 2.482344 2.465798 1.447596 4.217455 3.956556 0.000000 5.320689 2.448922 1.437130 3.798618 2.519103 2.865308 4.806651 3.824220 0.000000 5.021374 2.430083 2.881894 1.385211 2.519974 3.666123 2.679060 1.460737 4.316482 0.000000 1.259697 2.343791 3.703813 2.444831 4.757996 1.492382 1.570013 4.808179 4.329305 3.822683 0.000000 7.306742 3.748758 2.466761 4.319811 1.438587 4.946592 5.802622 2.520570 2.908183 3.848269 6.092549 0.000000 3.240572 2.441418 2.870066 3.706530 4.294873 1.418596 3.870803 5.119598 2.493001 4.865415 2.672993 5.187847 0.000000 4.622005 2.793613 2.466754 4.229032 3.800546 2.442040 4.821338 4.945310 1.434571 5.103474 3.897284 4.340792 1.414944 0.000000 6.767477 3.748674 2.456590 4.967218 2.872481 4.310894 6.133074 4.319609 1.447105 5.185936 5.766018 2.489992 3.843027 2.553686 0.000000 7.594086 4.220955 2.808602 5.156330 2.477312 5.125317 6.522385 3.822848 2.467630 4.995640 6.474678 1.451386 4.959454 3.807467 1.390690 0.000000 7.426509 4.229036 3.760070 3.776556 2.453078 5.639105 5.193925 1.421722 4.971955 2.525956 6.182669 2.860166 6.507250 6.214972 5.155281 4.310281 0.000000 8.454839 4.896258 3.757670 5.159367 2.459043 6.196221 6.682026 2.878532 4.330112 4.339042 7.209353 1.422234 6.564653 5.761875 3.801837 2.530889 2.464215 0.000000 8.495223 5.074911 4.244024 4.933155 2.817481 6.471075 6.418850 2.467531 5.166553 3.818372 7.236106 2.455670 7.111515 6.546218 4.945262 3.808561 1.414877 1.412204 0.000000 2.844075 3.158631 4.463414 2.209933 4.984565 3.214410 1.106174 4.437010 5.534280 3.100497 2.199983 6.405125 4.568074 5.543650 6.835881 7.180858 5.563617 7.202401 6.837575 0.000000 2.844155 3.158547 4.463333 2.209892 4.984499 3.214335 1.106185 4.436973 5.534195 3.100488 2.199918 6.405057 4.568007 5.543570 6.835795 7.180780 5.563593 7.202346 6.837540 1.775301 0.000000 5.524542 3.443063 3.977704 2.171599 3.498834 4.559005 3.025969 2.202856 5.412812 1.096433 4.428794 4.719225 5.841611 6.173799 6.251757 5.966521 2.751646 4.965319 4.160699 3.210887 3.210919 0.000000 3.127725 3.438114 3.964995 4.574692 5.389661 2.186168 4.438251 6.181161 3.483324 5.821395 2.998557 6.260663 1.094931 2.186325 4.736080 5.941392 7.579788 7.647540 8.206003 5.058602 5.058542 6.742796 0.000000 5.390242 3.890097 3.455818 5.325213 4.692764 3.434985 5.866845 5.933060 2.182704 6.181036 4.825337 4.994897 2.174102 1.096493 2.793589 4.173785 7.141093 6.405837 7.333443 6.569945 6.569862 7.257994 2.510937 0.000000 7.347496 4.640634 3.453955 5.942131 3.968617 4.969321 7.006665 5.415758 2.200251 6.253297 6.458897 3.479578 4.215806 2.808373 1.096155 2.159186 6.225295 4.687735 5.922157 7.713320 7.713232 7.327885 4.932250 2.601583 0.000000 8.672943 5.317773 3.905421 6.225795 3.462558 6.199896 7.611288 4.704561 3.460855 5.973146 7.565706 2.191541 5.944131 4.704308 2.156001 1.096876 4.949558 2.758521 4.161833 8.256855 8.256778 6.893277 6.878864 4.892224 2.482847 0.000000 7.777323 4.883986 4.655246 4.132656 3.452938 6.258245 5.383198 2.180348 5.950063 2.756701 6.576564 3.956411 7.267639 7.121484 6.227433 5.406685 1.096407 3.450719 2.177495 5.627977 5.627975 2.527099 8.309882 8.092455 7.304920 6.028721 0.000000 9.444435 5.876808 4.646357 6.231971 3.456712 7.121495 7.752485 3.974642 4.980043 5.435215 8.211274 2.184368 7.351295 6.406842 4.163206 2.778421 3.454223 1.096200 2.179965 8.278280 8.278224 6.043250 8.411558 6.914279 4.866698 2.553307 4.349338 0.000000 9.513102 6.142971 5.339542 5.902308 3.912994 7.546079 7.352297 3.452233 6.237102 4.695357 8.257278 3.444878 8.206789 7.628551 5.921395 4.697394 2.171935 2.171456 1.095518 7.715115 7.715088 4.851960 9.301176 8.392294 6.848288 4.869109 2.493687 2.501649 0.000000 0.7431889 0.3381995 0.2327691 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8292 LenP2D= 28280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.60D-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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.915347707256 -765.996804464964 -0.081456757707 -766.073573017327 -0.076768552363 -763.841815157576 2.231757859750 -765.921632559759 -2.079817402182 -766.129070457286 -0.207437897527 -766.145833590525 -0.016763133239 -766.152954103805 -0.007120513280 -766.153797337392 -0.000843233587 -766.153872199947 -0.000074862555 -766.153873980401 -0.000001780454 -766.153936336439 -0.000062356037 -766.153936635404 -0.000000298965 -766.153936512896 0.000000122508 -766.153936780911 -0.000000268015 -766.153936790548 -0.000000009637 -766.153936791734 -0.000000001186 -766.153936791839 -0.000000000106 -766.153936791868 -0.000000000029 -766.153936791871 -0.000000000004 -766.153936792 20 7.638112925021e+02 -4.353342274565e+03 1.537668012217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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. 1.72489612e+00 -1.45446961e-02 -5.22467295e-04 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 8 6 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 -0.070304683 -0.000657943 0.000019723 0.014731121 -0.022592660 -0.000004668 0.004991937 0.010075730 0.000000708 0.018800135 0.057083207 -0.000010538 -0.006649718 -0.000209150 0.000011159 -0.022624589 0.003770801 0.000001045 0.007851119 -0.006348046 0.000087580 0.007387779 0.000657291 -0.000015756 -0.018343623 -0.007218796 0.000005421 -0.024271126 0.006435157 -0.000004967 0.032813695 -0.002080994 -0.000013321 0.013857606 0.006633836 0.000005652 0.001993809 -0.024440508 -0.000010876 -0.006704798 -0.004762262 -0.000005036 0.036490058 -0.010107446 0.000010524 -0.017864041 -0.031241848 -0.000020934 0.007471635 0.010237378 0.000010367 0.015650749 0.000595523 0.000009257 0.006412103 0.001182814 -0.000012681 -0.005543668 0.008636069 0.001926208 -0.005556312 0.008670535 -0.002001739 0.003102645 0.006243564 -0.000001528 -0.006859453 -0.002098284 0.000004121 0.001552862 -0.005364276 0.000003991 -0.000975369 -0.005714159 0.000000406 0.005291337 -0.001131608 0.000001973 -0.001911607 0.005791974 0.000002346 0.004079174 -0.004661604 0.000000576 0.005131222 0.002615705 0.000000988 0.070304683 0.013912999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.175541895183 -766.175584302686 -0.000042407503 -766.175564825637 0.000019477050 -766.175593537316 -0.000028711679 -766.175595276117 -0.000001738801 -766.175595303496 -0.000000027379 -766.175595322825 -0.000000019329 -766.175595323498 -0.000000000673 -766.175595323568 -0.000000000071 -766.175595323597 -0.000000000028 -766.175595323616 -0.000000000019 -766.175595324 11 7.623113490727e+02 -4.302970381706e+03 1.513347510515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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. (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 -18.752771 -9.989508 -9.935997 -9.933219 -9.931693 -9.929837 -9.928305 -9.926476 -9.925480 -9.924959 -9.923500 -9.923396 -9.922817 -9.922444 -9.921231 -9.920990 -9.920776 -9.920698 -9.916185 -0.945796 -0.833464 -0.796063 -0.777502 -0.737719 -0.731780 -0.700282 -0.677403 -0.662611 -0.651400 -0.592475 -0.580930 -0.572379 -0.554925 -0.526850 -0.495517 -0.474517 -0.468335 -0.457883 -0.445134 -0.421175 -0.416813 -0.409154 -0.401011 -0.390543 -0.386613 -0.377277 -0.372416 -0.367119 -0.354924 -0.347251 -0.340785 -0.340472 -0.329907 -0.320255 -0.313524 -0.304267 -0.294010 -0.275145 -0.260710 -0.240867 -0.224654 -0.200739 -0.195924 -0.111278 -0.077400 -0.055740 -0.047745 -0.022001 0.014552 0.046499 0.085765 0.088723 0.088826 0.101636 0.103195 0.108955 0.110306 0.120605 0.135069 0.144012 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22.225455 22.471730 22.503361 22.523950 22.539083 22.594638 22.607403 22.613274 22.631708 22.653143 22.685977 22.689807 22.718050 22.748874 22.758506 22.781371 22.794359 22.837642 41.556779 29.116956 15.956055 15.953564 15.953711 15.953289 15.952723 15.951206 15.949837 15.954439 15.954896 15.954418 15.954920 15.953943 15.948777 15.954679 15.954422 15.955270 15.951484 15.955234 2.648591 1.484884 1.508704 1.503072 1.543177 1.542310 1.636357 1.668403 1.654171 1.613665 1.611645 1.554033 1.417731 1.479549 1.574484 1.366824 1.450531 1.362052 1.342050 1.456671 1.306687 0.944188 1.373887 1.492388 1.410354 1.472984 0.928727 1.442178 1.402289 1.877910 1.459629 1.055255 1.576546 1.551516 1.492808 1.024192 1.619054 1.546688 1.179153 1.211855 1.191035 1.231419 2.324421 1.341785 1.592609 1.488842 1.471528 1.572218 1.563265 1.672996 1.624036 1.126751 1.790453 1.181000 1.150170 1.136231 1.211950 1.254336 1.237725 1.210716 1.323574 1.394515 1.426045 1.942122 1.369461 1.077535 1.508904 1.365181 1.620138 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57.406876 57.406895 57.397070 57.404612 57.401089 57.399187 57.392891 57.392332 57.390296 57.398266 57.388615 105.842717 7.623113490727D+02 PT1202.900S 2017-07-30T14:43:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C 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 -0.158364 -0.070039 0.105872 0.342807 -0.009225 0.184139 -0.646871 0.538947 0.504682 -0.722435 -0.031273 0.517196 -0.421031 -0.475068 -0.502827 -0.497633 -0.493295 -0.466159 -0.241382 0.265223 0.265291 0.259192 0.275854 0.248811 0.250394 0.243120 0.253025 0.246880 0.234166 0.00000 -9.92984 -9.92830 -9.92648 -9.92548 -9.92496 -9.92350 -9.92340 -9.92282 -9.92244 -9.92123 -9.92099 -9.92078 -9.92070 -9.91618 -0.94580 -0.83346 -0.79606 -0.77750 -0.73772 -0.73178 -0.70028 -0.67740 -0.66261 -0.65140 -0.59247 -0.58093 -0.57238 -0.55492 -0.52685 -0.49552 -0.47452 -0.46834 -0.45788 -0.44513 -0.42117 -0.41681 -0.40915 -0.40101 -0.39054 -0.38661 -0.37728 -0.37242 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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 -18.75277 -9.98951 -9.93600 -9.93322 -9.93169 -9.92984 -9.92830 -9.92648 -9.92548 -9.92496 -9.92350 -9.92340 -9.92282 -9.92244 -9.92123 -9.92099 -9.92078 -9.92070 -9.91618 -0.94580 -0.83346 -0.79606 -0.77750 -0.73772 -0.73178 -0.70028 -0.67740 -0.66261 -0.65140 -0.59247 -0.58093 -0.57238 -0.55492 -0.52685 -0.49552 -0.47452 -0.46834 -0.45788 -0.44513 -0.42117 -0.41681 -0.40915 -0.40101 -0.39054 -0.38661 -0.37728 -0.37242 -0.36712 -0.35492 -0.34725 -0.34078 -0.34047 -0.32991 -0.32026 -0.31352 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85913 0.97888 0.85479 1.06054 1.33943 0.96465 0.21058 0.43610 0.35063 1.17430 0.81357 0.75261 0.49555 0.94224 0.93005 0.75950 -0.04930 0.02314 0.23067 1.17425 0.81361 0.74951 0.45879 0.93281 0.92637 0.78272 -0.07186 -0.08366 0.20979 1.17436 0.81372 0.75250 0.41548 0.91946 0.91208 0.76104 -0.09017 -0.20585 0.19905 1.17428 0.81364 0.74656 0.51125 0.92426 0.91822 0.78240 -0.04869 -0.04977 0.21575 1.17432 0.81374 0.75163 0.45348 0.91253 0.92207 0.78474 -0.19211 -0.04912 0.22972 1.17422 0.81413 0.71993 0.68663 0.85757 0.90111 0.93671 0.12073 0.18863 0.25753 1.17435 0.81380 0.75432 0.43148 0.92323 0.91213 0.76914 -0.07889 -0.42134 0.20859 1.17436 0.81380 0.75678 0.44835 0.92576 0.91851 0.75794 -0.08290 -0.39794 0.20310 1.17434 0.81393 0.74385 0.62305 0.91157 0.94012 0.76704 0.25025 0.23839 0.24640 1.17467 0.81371 0.78821 0.37181 0.86758 0.90531 0.67366 0.07493 0.17371 0.17611 1.17434 0.81381 0.75472 0.43869 0.92450 0.91668 0.77003 -0.28478 -0.20537 0.20946 1.17439 0.81400 0.75196 0.58154 0.94947 0.91768 0.73684 0.18488 0.07214 0.22238 1.17438 0.81400 0.74986 0.56983 0.90648 0.94119 0.75868 0.09218 0.20446 0.25595 1.17437 0.81399 0.74941 0.57130 0.91343 0.94131 0.75778 0.11942 0.18480 0.25044 1.17439 0.81396 0.75185 0.57279 0.94470 0.91228 0.74713 0.21046 0.09701 0.24625 1.17438 0.81399 0.75104 0.57797 0.91530 0.94234 0.75270 0.09935 0.20734 0.25201 1.17438 0.81400 0.75136 0.57052 0.92971 0.92610 0.75432 0.12656 0.16079 0.25050 1.17440 0.81413 0.75388 0.53266 0.93599 0.91987 0.75174 0.11262 -0.00716 0.24418 0.50325 0.23531 0.50324 0.23534 0.51482 0.23068 0.51222 0.22054 0.51456 0.24054 0.51474 0.24097 0.51484 0.24804 0.51577 0.23676 0.51512 0.24039 0.51571 0.25580 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 O C 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 -0.187273 -0.072326 0.107671 0.348341 0.012109 0.198998 -0.657195 0.513187 0.482218 -0.708947 -0.019687 0.487925 -0.405292 -0.467013 -0.476267 -0.470845 -0.486394 -0.458249 -0.232322 0.261440 0.261421 0.254499 0.267244 0.244895 0.244286 0.237125 0.247472 0.244492 0.228488 0.00000 1.86376929e+00 -7.71974010e-02 -3.52203978e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7372 -0.1962 -0.0001 4.7413 -118.8485 -88.4769 -113.0863 2.1143 0.0011 -0.0009 -12.0446 18.3270 -6.2824 2.1143 0.0011 -0.0009 183.3422 -8.0812 0.0106 0.0481 -19.8010 0.0058 -14.3896 4.1187 0.0045 -0.0002 -4401.9626 -1720.0609 -130.3617 133.3274 -0.0441 25.2317 0.0193 -0.0567 0.0272 -870.6107 -716.2009 -380.9989 0.0061 -0.0152 -13.9271 0 -766.1755953 4.728E-9 1.924E-4 -8.9548914,13.6256676,-4.6707762,1.5719301,0.0008239,-0.000634 C01 [X(C18H10O1)] 1.8637693 -0.0771974 -0.0000352 @ 0.000084428 -0.000016433 -0.000010174 0.000319199 -0.000579277 0.000001881 -0.000362204 -0.000125173 0.000000912 -0.000618971 0.000503427 0.000001732 0.000300700 0.000146666 0.000000275 -0.000124696 0.000571657 -0.000008347 -0.000042858 -0.000594167 -0.000018694 0.000133471 -0.000354190 -0.000000225 0.000236642 0.000402424 -0.000000717 0.000069613 -0.000086812 -0.000001976 0.000599956 0.000078951 0.000031111 -0.000372904 0.000195451 0.000000054 -0.000032570 -0.000050824 -0.000003306 -0.000000125 -0.000118849 0.000000267 -0.000132259 -0.000041084 0.000001257 0.000228538 -0.000045669 -0.000000954 -0.000231745 0.000078443 0.000001024 -0.000158446 -0.000162435 0.000000912 0.000148542 0.000080120 -0.000001177 0.000028525 0.000010398 0.000012243 0.000030981 0.000014947 -0.000007472 0.000044007 -0.000014437 0.000000473 0.000031796 0.000050737 0.000000543 -0.000053151 0.000038777 0.000000701 -0.000056686 0.000035641 -0.000000224 -0.000059053 0.000032691 -0.000000041 0.000043846 -0.000051035 0.000000012 -0.000003434 0.000049498 -0.000000118 -0.000051143 -0.000049444 0.000000030 232.1919999999999 AuxInfo=1/0/N:19,18,17,16,15,14,13,10,7,12,9,8,4,6,11,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:29O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s3;s4s8;s1s6s7;s5;s6;s9s13;s9;s12s15;s8;s12;s17s18;s7;s7;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000149464 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C18H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:19,18,17,16,15,14,13,10,7,12,9,8,4,6,11,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:29O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s3;s4s8;s1s6s7;s5;s6;s9s13;s9;s12s15;s8;s12;s17s18;s7;s7;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15005.inp" -scrdir="/scratch/" chk=000149464-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 000149464 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 16 12 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 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000647 0.000193 0.002708 0.000791 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.318567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.1358861276 210 496 210 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 29 29 29 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 0 232.1919999999999 AuxInfo=1/0/N:19,18,17,16,15,14,13,10,7,12,9,8,4,6,11,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:29O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s3;s4s8;s1s6s7;s5;s6;s9s13;s9;s12s15;s8;s12;s17s18;s7;s7;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.567634 0.000000 4.878952 1.412354 0.000000 3.663898 1.439499 2.510891 0.000000 5.998575 2.437215 1.426585 2.881265 0.000000 2.475079 1.412800 2.480916 2.389071 3.757460 0.000000 2.513615 2.384400 3.748116 1.522989 4.369489 2.463677 0.000000 6.062107 2.808076 2.482344 2.465799 1.447596 4.217456 3.956556 0.000000 5.320690 2.448922 1.437131 3.798619 2.519103 2.865308 4.806651 3.824221 0.000000 5.021375 2.430083 2.881893 1.385211 2.519973 3.666123 2.679060 1.460737 4.316482 0.000000 1.259698 2.343791 3.703812 2.444831 4.757995 1.492382 1.570013 4.808179 4.329305 3.822683 0.000000 7.306742 3.748758 2.466761 4.319812 1.438588 4.946592 5.802621 2.520570 2.908182 3.848269 6.092549 0.000000 3.240573 2.441418 2.870066 3.706530 4.294873 1.418596 3.870804 5.119599 2.493000 4.865415 2.672993 5.187846 0.000000 4.622005 2.793613 2.466754 4.229033 3.800546 2.442040 4.821339 4.945310 1.434572 5.103474 3.897284 4.340792 1.414943 0.000000 6.767477 3.748673 2.456590 4.967219 2.872481 4.310894 6.133074 4.319609 1.447105 5.185935 5.766018 2.489992 3.843026 2.553686 0.000000 7.594087 4.220955 2.808602 5.156331 2.477312 5.125318 6.522385 3.822848 2.467631 4.995640 6.474678 1.451386 4.959454 3.807468 1.390691 0.000000 7.426509 4.229035 3.760070 3.776556 2.453077 5.639105 5.193925 1.421721 4.971955 2.525956 6.182669 2.860166 6.507250 6.214973 5.155281 4.310281 0.000000 8.454839 4.896258 3.757671 5.159367 2.459044 6.196221 6.682026 2.878531 4.330113 4.339042 7.209353 1.422235 6.564653 5.761875 3.801837 2.530889 2.464214 0.000000 8.495224 5.074911 4.244025 4.933155 2.817482 6.471076 6.418849 2.467531 5.166553 3.818372 7.236106 2.455670 7.111515 6.546219 4.945262 3.808561 1.414877 1.412204 0.000000 2.844075 3.158632 4.463414 2.209933 4.984565 3.214410 1.106174 4.437011 5.534281 3.100497 2.199983 6.405125 4.568075 5.543650 6.835881 7.180859 5.563618 7.202401 6.837576 0.000000 2.844156 3.158548 4.463332 2.209891 4.984499 3.214335 1.106185 4.436974 5.534195 3.100488 2.199918 6.405057 4.568007 5.543570 6.835795 7.180780 5.563593 7.202346 6.837541 1.775302 0.000000 5.524542 3.443062 3.977703 2.171598 3.498833 4.559005 3.025968 2.202856 5.412811 1.096433 4.428793 4.719225 5.841611 6.173799 6.251756 5.966521 2.751646 4.965319 4.160699 3.210887 3.210918 0.000000 3.127726 3.438114 3.964995 4.574692 5.389661 2.186168 4.438252 6.181162 3.483324 5.821395 2.998557 6.260663 1.094931 2.186325 4.736080 5.941393 7.579789 7.647541 8.206004 5.058602 5.058542 6.742796 0.000000 5.390242 3.890097 3.455818 5.325214 4.692764 3.434986 5.866845 5.933060 2.182704 6.181036 4.825337 4.994896 2.174102 1.096493 2.793589 4.173785 7.141093 6.405837 7.333443 6.569945 6.569862 7.257993 2.510938 0.000000 7.347496 4.640634 3.453955 5.942132 3.968617 4.969322 7.006665 5.415758 2.200251 6.253296 6.458896 3.479578 4.215805 2.808373 1.096155 2.159186 6.225294 4.687735 5.922157 7.713320 7.713232 7.327885 4.932250 2.601583 0.000000 8.672943 5.317773 3.905421 6.225796 3.462559 6.199896 7.611288 4.704561 3.460855 5.973146 7.565706 2.191541 5.944130 4.704309 2.156001 1.096876 4.949558 2.758522 4.161834 8.256856 8.256778 6.893277 6.878865 4.892223 2.482846 0.000000 7.777323 4.883986 4.655246 4.132656 3.452938 6.258245 5.383197 2.180348 5.950063 2.756701 6.576564 3.956412 7.267639 7.121485 6.227434 5.406685 1.096408 3.450719 2.177495 5.627978 5.627975 2.527099 8.309883 8.092455 7.304921 6.028722 0.000000 9.444436 5.876807 4.646357 6.231971 3.456712 7.121496 7.752485 3.974642 4.980042 5.435215 8.211274 2.184368 7.351294 6.406842 4.163206 2.778420 3.454223 1.096200 2.179965 8.278281 8.278224 6.043250 8.411558 6.914279 4.866697 2.553306 4.349338 0.000000 9.513101 6.142971 5.339542 5.902308 3.912994 7.546079 7.352296 3.452232 6.237102 4.695356 8.257277 3.444879 8.206789 7.628551 5.921396 4.697393 2.171934 2.171455 1.095517 7.715114 7.715088 4.851959 9.301176 8.392294 6.848288 4.869110 2.493687 2.501650 0.000000 C18H10O 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 0 232.1919999999999 AuxInfo=1/0/N:19,18,17,16,15,14,13,10,7,12,9,8,4,6,11,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:29O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s3;s4s8;s1s6s7;s5;s6;s9s13;s9;s12s15;s8;s12;s17s18;s7;s7;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7431888 0.3381995 0.2327691 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= 9045 NPrTT= 47400 LenC2= 8292 LenP2D= 28280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.60D-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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.955393701014 -766.026104324240 -0.070710623226 -766.073275060964 -0.047170736724 -764.052056033069 2.021219027895 -765.913645523788 -1.861589490719 -766.136336646219 -0.222691122431 -766.164488412956 -0.028151766737 -766.174520852082 -0.010032439126 -766.175455270366 -0.000934418283 -766.175570752226 -0.000115481860 -766.175576929938 -0.000006177712 -766.175575650279 0.000001279658 -766.175575785661 -0.000000135381 -766.175575870239 -0.000000084578 -766.175576088954 -0.000000218715 -766.175576112141 -0.000000023187 -766.175576113172 -0.000000001031 -766.175576113300 -0.000000000128 -766.175576113327 -0.000000000027 -766.175576113314 0.000000000013 -766.175576113 20 7.623113845564e+02 -4.302970284992e+03 1.513347438195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138671. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.03D-14 1.11D-09 XBig12= 1.93D+03 3.84D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.03D-14 1.11D-09 XBig12= 3.91D+02 2.50D+00. 87 vectors produced by pass 2 Test12= 1.03D-14 1.11D-09 XBig12= 2.95D+00 1.43D-01. 87 vectors produced by pass 3 Test12= 1.03D-14 1.11D-09 XBig12= 1.96D-03 4.12D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.11D-09 XBig12= 5.47D-07 7.40D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.11D-09 XBig12= 6.96D-11 6.01D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.11D-09 XBig12= 1.07D-14 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.138 -15.523 235.121 -0.007 -0.004 75.784 912.496 -89.343 556.286 -0.018 -0.010 119.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2141.600S 2017-07-30T14:52:57.000+02:00 -18.75277 -9.98951 -9.93600 -9.93322 -9.93169 -9.92984 -9.92831 -9.92648 -9.92548 -9.92496 -9.92350 -9.92340 -9.92282 -9.92245 -9.92123 -9.92099 -9.92078 -9.92070 -9.91618 -0.94580 -0.83346 -0.79606 -0.77750 -0.73772 -0.73178 -0.70028 -0.67740 -0.66261 -0.65140 -0.59247 -0.58093 -0.57238 -0.55492 -0.52685 -0.49552 -0.47452 -0.46833 -0.45788 -0.44513 -0.42117 -0.41681 -0.40915 -0.40101 -0.39054 -0.38661 -0.37728 -0.37242 -0.36712 -0.35492 -0.34725 -0.34079 -0.34047 -0.32991 -0.32026 -0.31353 -0.30427 -0.29401 -0.27515 -0.26071 -0.24087 -0.22465 -0.20074 -0.19592 -0.11128 -0.07740 -0.05574 -0.04775 -0.02200 0.01455 0.04650 0.08577 0.08872 0.08882 0.10163 0.10319 0.10896 0.11030 0.12060 0.13507 0.14401 0.14918 0.15930 0.16117 0.16718 0.17821 0.19097 0.19989 0.20796 0.21183 0.21397 0.22204 0.22961 0.23607 0.24115 0.24380 0.24905 0.26601 0.26711 0.26876 0.28075 0.28474 0.29502 0.30065 0.30547 0.30703 0.31897 0.31914 0.32512 0.33066 0.34103 0.34369 0.34621 0.35103 0.35401 0.36451 0.36735 0.37272 0.38306 0.38350 0.39162 0.39791 0.40377 0.41175 0.41820 0.42112 0.43490 0.43744 0.44719 0.45587 0.45886 0.47131 0.47766 0.49161 0.49988 0.51708 0.51890 0.53220 0.53763 0.54728 0.55716 0.57325 0.58268 0.59258 0.61440 0.62153 0.63327 0.65051 0.65111 0.65890 0.66982 0.69587 0.69867 0.71465 0.72380 0.76968 0.78475 0.79424 0.81850 0.84921 0.86367 0.88183 0.90485 0.93203 0.94534 0.95654 0.95899 0.97714 0.98209 0.98920 0.99916 1.01627 1.02406 1.07098 1.09796 1.10186 1.11231 1.13554 1.16415 1.17719 1.18310 1.20857 1.21537 1.24520 1.26878 1.27580 1.35522 1.40671 1.40746 1.43479 1.44376 1.70949 22.22545 22.47173 22.50336 22.52395 22.53908 22.59464 22.60740 22.61327 22.63171 22.65314 22.68598 22.68981 22.71805 22.74887 22.75851 22.78137 22.79436 22.83764 41.55678 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 O C 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 -0.187273 -0.072466 0.107623 0.348450 0.012032 0.199095 -0.657210 0.513244 0.482190 -0.708928 -0.019691 0.487985 -0.405336 -0.467006 -0.476263 -0.470867 -0.486378 -0.458227 -0.232330 0.261438 0.261419 0.254499 0.267250 0.244894 0.244286 0.237123 0.247471 0.244487 0.228489 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 C C C C C C C C C C C C C C C C C C -0.187273 -0.072466 0.107623 0.348450 0.012032 0.199095 -0.134354 0.513244 0.482190 -0.454429 -0.019691 0.487985 -0.138086 -0.222112 -0.231976 -0.233744 -0.238907 -0.213740 -0.003840 0.00000 1.86496239e+00 3.88448536e-02 3.52364409e-05 3.35138229e+02 -1.55229853e+01 2.35120757e+02 -7.18983962e-03 -4.31351616e-03 7.57840247e+01 -7.2449 -0.0009 0.0002 0.0006 1.7783 7.6455 75.6791 112.0360 147.0590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.6787 112.0359 147.0588 176.6084 243.8304 255.5079 267.5161 304.6548 346.5974 397.6340 401.7837 418.0986 479.8553 488.0510 505.5117 521.8596 526.2589 544.2362 561.7967 579.6095 616.3064 623.7674 658.2255 681.3586 702.7437 746.7299 753.3925 778.5637 786.7014 827.5629 853.0344 864.9098 866.7301 893.3732 922.9132 929.6669 957.6531 976.6004 983.6459 986.7507 993.8578 1036.2986 1053.3390 1093.3890 1123.3566 1136.0591 1154.8786 1178.2376 1191.6980 1201.6359 1230.0529 1239.7645 1246.6619 1272.3907 1316.1331 1370.2155 1386.6259 1413.4558 1417.5654 1426.7647 1439.5443 1453.6548 1473.5321 1490.1813 1512.6289 1558.8768 1594.2508 1602.4137 1612.8620 1630.4781 1649.0532 3005.1974 3057.2668 3121.3691 3123.7564 3129.7446 3130.3295 3133.6215 3146.0005 3157.0115 3157.5994 7.6736 4.2452 3.3358 4.1579 8.7498 3.9846 3.9190 3.5351 6.2589 6.5041 7.6589 3.9605 3.4123 4.6704 3.3136 7.4499 3.1210 5.5967 5.8901 3.3938 5.4754 3.4255 5.2900 7.0064 3.3982 6.1043 2.5577 1.3405 4.7249 1.8048 3.0653 6.0658 1.5695 1.6645 1.5949 5.1860 1.9833 1.3647 6.7951 1.4288 1.4150 3.9454 2.9974 2.1049 1.1835 1.7941 1.4203 1.4958 1.2852 1.6220 2.1020 1.7690 1.7247 3.2268 3.3904 2.7723 4.1154 1.2382 1.8894 2.7965 4.5240 6.5132 5.3446 3.9084 5.6144 5.6214 8.0136 7.5366 8.0262 10.8606 9.3933 1.0608 1.1000 1.0866 1.0864 1.0917 1.0887 1.0918 1.0973 1.0984 1.0958 0.0259 0.0314 0.0425 0.0764 0.3065 0.1533 0.1652 0.1933 0.4430 0.6059 0.7285 0.4079 0.4629 0.6554 0.4989 1.1954 0.5093 0.9767 1.0953 0.6718 1.2253 0.7853 1.3504 1.9164 0.9888 2.0055 0.8553 0.4788 1.7229 0.7283 1.3142 2.6735 0.6947 0.7827 0.8004 2.6408 1.0717 0.7669 3.8737 0.8197 0.8235 2.4964 1.9595 1.4826 0.8800 1.3643 1.1161 1.2234 1.0753 1.3799 1.8738 1.6020 1.5793 3.0780 3.4602 3.0667 4.6621 1.4575 2.2370 3.3541 5.5237 8.1090 6.8373 5.1136 7.5686 8.0485 12.0003 11.4019 12.3014 17.0112 15.0500 5.6446 6.0575 6.2376 6.2459 6.3003 6.2857 6.3165 6.3987 6.4501 6.4372 1.0610 0.0199 12.9787 4.6310 1.1784 0.1742 1.1422 0.0675 4.5708 2.5254 0.4501 0.2163 2.3173 2.8224 0.2886 0.4509 0.0067 0.6288 1.0245 1.8519 15.8256 7.0044 1.6400 3.4952 13.5735 1.3013 17.7130 14.0472 1.3227 0.4766 2.2277 2.2402 36.9450 88.7826 0.3897 10.0349 12.9256 0.0316 17.1717 6.3837 0.2126 4.8156 14.7646 15.7941 0.0447 0.5173 2.5048 2.6511 6.8151 9.1458 1.2058 13.8566 25.2934 37.1248 39.3480 8.3843 13.0629 19.8600 2.2669 4.7750 5.7240 2.3936 75.1163 1.8701 7.3562 0.0608 14.5842 84.4950 147.2743 257.2493 10.0839 9.7795 3.3842 1.5115 0.1502 9.7814 2.2721 18.3828 30.8839 47.5884 7.5255 8 6 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 0.00 0.00 0.46 0.00 0.00 -0.18 0.00 0.00 -0.17 0.00 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