Gaussian 09 GINC-KIMIK2102 CBGUSER 000146542 EM64L-G09RevD.01 20-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 247.20170319999988 0 1 AuxInfo=1/0/N:20,17,13,10,11,18,14,12,8,16,7,15,6,3,9,5,19,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s9;s13s15;s14;s1s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24020.inp" -scrdir="/scratch/" chk=000146542.chk nprocshared=8 mem=21GB #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 000146542 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 19 12 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 1 1 1 18.9984033 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 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 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 20 20 19 3 4 7 8 10 9 14 6 7 12 8 13 21 22 11 16 11 23 24 15 25 17 26 18 27 17 20 19 28 29 19 30 31 32 33 1.3392 1.4164 1.441 1.4185 1.4059 1.3976 1.4194 1.4178 1.4064 1.408 1.4057 1.4013 1.4055 1.0888 1.0906 1.3966 1.4055 1.3908 1.0885 1.0885 1.3952 1.0888 1.3947 1.0881 1.3976 1.0869 1.3909 1.4912 1.3913 1.0884 1.0868 1.386 1.0861 1.0953 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 2 2 8 2 2 9 6 6 7 5 5 8 2 2 5 3 3 6 4 4 11 3 3 11 9 9 10 5 5 15 6 6 17 4 4 18 12 12 17 9 9 19 13 13 15 14 14 19 1 1 16 15 15 15 31 31 32 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 7 7 8 10 10 9 14 14 7 12 12 8 13 13 5 21 21 6 22 22 11 16 16 11 23 23 10 24 24 15 25 25 17 26 26 18 27 27 17 20 20 19 28 28 15 29 29 19 30 30 16 18 18 31 32 33 32 33 33 119.1815 116.6376 124.1809 120.6648 119.9387 119.3964 119.2208 124.1975 116.5816 119.1655 119.171 121.6635 118.9087 119.4575 121.6338 122.9257 119.8237 117.2505 121.6977 119.3416 118.9607 119.9105 120.6433 119.4462 120.9392 120.6888 118.372 120.8092 120.7254 118.4654 120.8082 119.8113 119.3805 120.7048 120.506 118.7891 122.2109 121.155 116.6341 119.9447 120.005 120.0503 121.0224 120.5545 118.4232 119.9138 119.2776 120.8084 119.9897 119.9293 120.081 120.1809 120.267 119.5521 110.9987 110.0686 111.3277 108.7988 106.9809 108.5638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 8 8 2 2 14 14 2 2 9 9 7 7 12 12 6 6 12 12 6 6 7 7 5 5 13 13 5 5 8 8 4 4 16 16 4 4 11 11 3 3 23 23 5 5 25 25 6 6 26 26 4 4 27 27 12 12 20 20 12 12 12 17 17 17 9 9 28 28 14 14 30 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19 8 10 8 10 9 14 9 14 5 21 5 21 6 22 6 22 11 23 11 23 11 16 11 16 18 27 18 27 8 13 8 13 2 21 2 21 15 25 15 25 3 22 3 22 17 26 17 26 10 24 10 24 19 28 19 28 9 24 9 24 17 20 17 20 15 29 15 29 19 30 19 30 13 29 13 29 31 32 33 31 32 33 1 18 1 18 1 16 1 16 179.9907 0.0049 -0.0093 -179.9951 -0.0002 179.9897 179.9998 -0.0103 0.0046 179.9997 -179.9953 -0.0003 0.0097 -179.9999 179.9956 -0.014 -0.0048 179.994 -179.9908 0.008 -0.0047 -179.9952 -179.9954 0.0141 179.9907 0.0029 -0.0192 179.993 0.0001 -180.0 -180.0 -0.0001 -0.0001 -179.9953 180.0 0.0048 0.0144 -179.8956 -179.9857 0.1043 -0.0049 -179.9953 179.9952 0.0048 -0.0047 179.9709 179.9952 -0.0292 0.0049 -179.9925 179.9956 -0.0019 -0.005 -179.9953 -179.9956 0.0141 -0.0001 179.9973 -179.999 -0.0015 -0.0239 179.964 179.8864 -0.1257 -0.0048 179.8852 -179.9807 -0.0908 0.0149 179.998 -179.9968 -0.0136 0.019 -179.8692 -179.9689 0.1429 -34.8974 85.6138 -153.9553 145.0905 -94.3983 26.0326 -179.9558 0.0 0.0346 179.9905 179.9511 -0.0047 -0.0321 -179.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9338 LenP2D= 30815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.99D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.01679 0.01734 0.01777 0.01813 0.01905 0.01935 0.01945 0.01992 0.01994 0.02000 0.02004 0.02029 0.02031 0.02044 0.02059 0.02084 0.02090 0.02105 0.02108 0.02144 0.02157 0.02172 0.02179 0.02187 0.02194 0.02205 0.02241 0.07099 0.07275 0.13534 0.15495 0.15883 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16019 0.16032 0.16094 0.16139 0.19267 0.22322 0.22405 0.22540 0.23139 0.23364 0.24003 0.24191 0.24340 0.24646 0.24922 0.24974 0.25005 0.25557 0.33620 0.34181 0.34263 0.34305 0.34654 0.34849 0.34965 0.34977 0.34988 0.34999 0.35035 0.35165 0.35230 0.35358 0.36431 0.37390 0.37786 0.38738 0.40473 0.40584 0.40762 0.41580 0.42232 0.43492 0.43817 0.44733 0.44800 0.44970 0.45244 0.45529 0.45717 0.45933 0.46107 0.47362 0.47953 0.51546 RFO step: Lambda=-3.73626073D-08. 1 2 0.00067715 0.00000090 0.00000086 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.66576 2.75382 2.78208 2.66685 2.66833 2.73922 2.72668 2.69669 2.74661 2.68797 2.71901 2.68006 2.71813 2.06995 2.07393 2.74134 2.69651 2.60372 2.07192 2.07108 2.63861 2.07401 2.62820 2.07245 2.65147 2.06624 2.72856 2.86689 2.63144 2.06805 2.07308 2.66936 2.06642 2.08476 2.09149 2.09143 2.07330 2.06256 2.14732 2.09209 2.08624 2.10486 2.08268 2.14042 2.06009 2.07909 2.07507 2.12903 2.07178 2.06892 2.14249 2.13510 2.09951 2.04857 2.12575 2.07679 2.08065 2.09292 2.09564 2.09463 2.11919 2.06255 2.10144 2.11204 2.06536 2.10578 2.12610 2.06775 2.08933 2.10857 2.07417 2.10045 2.12835 2.09566 2.05918 2.06996 2.12752 2.08570 2.07773 2.10633 2.09913 2.11775 2.09398 2.07146 2.06321 2.12627 2.09370 2.07757 2.06427 2.14135 1.94886 1.94067 1.94044 1.88210 1.88221 1.86610 3.14155 -0.00010 0.00009 -3.14157 0.00001 -3.14147 3.14147 -0.00001 0.00006 3.14138 -3.14140 -0.00007 -0.00015 3.14135 3.14151 -0.00017 0.00008 -3.14138 -3.14158 0.00015 0.00011 -3.14151 -3.14159 -0.00002 3.14145 -0.00014 -0.00003 3.14155 0.00010 3.14159 -3.14119 0.00030 -0.00015 -3.14148 3.14112 -0.00021 -0.00003 3.14121 -3.14130 -0.00007 0.00005 -3.14145 -3.14144 0.00025 -0.00032 3.14138 3.14117 -0.00032 -0.00014 3.14149 3.14148 -0.00008 0.00005 -3.14157 -3.14157 0.00000 0.00004 -3.14158 3.14150 -0.00013 -0.00024 3.14121 -3.14147 -0.00002 0.00006 -3.14145 3.14154 0.00003 0.00006 -3.14144 -3.14153 0.00015 0.00022 -3.14145 -3.14123 0.00029 -0.00485 2.09818 -2.10787 3.13659 -1.04356 1.03357 3.14142 -0.00003 -0.00015 3.14159 -3.14147 -0.00003 0.00003 3.14148 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 -0.00005 -0.00001 -0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 -0.00004 0.00000 0.00005 -0.00001 -0.00007 0.00005 -0.00006 0.00000 0.00000 0.00002 -0.00004 -0.00001 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0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00007 -0.00004 0.00000 -0.00011 -0.00008 0.00012 -0.00015 -0.00002 -0.00003 0.00006 -0.00011 0.00005 -0.00008 0.00002 0.00000 0.00016 -0.00005 -0.00008 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00010 -0.00010 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00009 0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00008 -0.00007 0.00004 0.00003 -0.00007 -0.00001 -0.00019 0.00020 -0.00005 -0.00017 0.00022 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00006 -0.00001 0.00007 0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00007 -0.00008 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00000 0.00006 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00006 0.00007 0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00004 -0.00005 -0.00004 -0.00006 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00005 0.00001 0.00002 -0.00001 0.00002 -0.00006 0.00005 -0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00005 0.00003 -0.00001 -0.00014 0.00001 -0.00011 -0.00004 -0.00003 0.00005 0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00015 0.00015 0.00278 0.00281 0.00280 0.00265 0.00268 0.00268 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 2.66570 2.75378 2.78208 2.66674 2.66825 2.73934 2.72653 2.69668 2.74658 2.68803 2.71890 2.68011 2.71805 2.06997 2.07393 2.74150 2.69646 2.60363 2.07192 2.07108 2.63865 2.07401 2.62819 2.07245 2.65145 2.06624 2.72846 2.86679 2.63147 2.06804 2.07309 2.66935 2.06642 2.08472 2.09149 2.09145 2.07328 2.06259 2.14732 2.09209 2.08626 2.10483 2.08271 2.14033 2.06015 2.07907 2.07507 2.12904 2.07177 2.06893 2.14249 2.13510 2.09955 2.04854 2.12575 2.07686 2.08057 2.09296 2.09567 2.09456 2.11919 2.06235 2.10165 2.11199 2.06520 2.10600 2.12608 2.06777 2.08934 2.10858 2.07417 2.10043 2.12829 2.09565 2.05925 2.06998 2.12749 2.08571 2.07768 2.10637 2.09913 2.11772 2.09403 2.07143 2.06323 2.12634 2.09362 2.07758 2.06425 2.14136 1.94879 1.94067 1.94044 1.88216 1.88223 1.86610 3.14157 -0.00009 0.00007 3.14159 0.00003 -3.14144 3.14153 0.00005 0.00009 3.14142 -3.14141 -0.00008 -0.00016 3.14137 3.14150 -0.00015 0.00004 -3.14144 3.14156 0.00009 0.00008 -3.14151 3.14156 -0.00002 3.14146 -0.00012 -0.00002 3.14158 0.00006 3.14158 -3.14122 0.00030 -0.00016 -3.14149 3.14112 -0.00022 -0.00002 3.14118 -3.14130 -0.00009 0.00010 -3.14143 -3.14142 0.00024 -0.00030 3.14132 3.14122 -0.00035 -0.00013 3.14151 3.14145 -0.00009 0.00004 -3.14158 -3.14155 0.00002 0.00007 -3.14157 3.14155 -0.00010 -0.00025 3.14107 -3.14145 -0.00013 0.00002 -3.14148 -3.14159 0.00009 0.00004 -3.14144 -3.14156 0.00015 0.00025 -3.14143 -3.14107 0.00043 -0.00207 2.10099 -2.10507 3.13924 -1.04087 1.03625 3.14144 -0.00001 -0.00012 -3.14158 -3.14148 -0.00003 0.00000 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.004964 0.000677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.859295e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 20 20 19 3 4 7 8 10 9 14 6 7 12 8 13 21 22 11 16 11 23 24 15 25 17 26 18 27 17 20 19 28 29 19 30 31 32 33 1.4107 1.4573 1.4722 1.4112 1.412 1.4495 1.4429 1.427 1.4534 1.4224 1.4388 1.4182 1.4384 1.0954 1.0975 1.4507 1.4269 1.3778 1.0964 1.096 1.3963 1.0975 1.3908 1.0967 1.4031 1.0934 1.4439 1.5171 1.3925 1.0944 1.097 1.4126 1.0935 1.1032 1.1068 1.1067 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 2 2 8 2 2 9 6 6 7 5 5 8 2 2 5 3 3 6 4 4 11 3 3 11 9 9 10 5 5 15 6 6 17 4 4 18 12 12 17 9 9 19 13 13 15 14 14 19 1 1 16 15 15 15 31 31 32 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 7 7 8 10 10 9 14 14 7 12 12 8 13 13 5 21 21 6 22 22 11 16 16 11 23 23 10 24 24 15 25 25 17 26 26 18 27 27 17 20 20 19 28 28 15 29 29 19 30 30 16 18 18 31 32 33 32 33 33 118.7915 118.1759 123.0326 119.8677 119.5327 120.5996 119.3286 122.6369 118.0344 119.1233 118.8925 121.9842 118.7041 118.5405 122.7554 122.3325 120.2929 117.3747 121.7965 118.9911 119.2123 119.9154 120.0711 120.0135 121.4209 118.1753 120.4039 121.0109 118.3365 120.6526 121.8166 118.4735 119.7099 120.8123 118.8411 120.3466 121.9455 120.0723 117.9822 118.6001 121.8979 119.502 119.0452 120.6836 120.2712 121.338 119.976 118.6861 118.2134 121.8262 119.9603 119.0358 118.2739 122.6903 111.6617 111.1919 111.1791 107.8361 107.8426 106.9197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 8 8 2 2 14 14 2 2 9 9 7 7 12 12 6 6 12 12 6 6 7 7 5 5 13 13 5 5 8 8 4 4 16 16 4 4 11 11 3 3 23 23 5 5 25 25 6 6 26 26 4 4 27 27 12 12 20 20 12 12 12 17 17 17 9 9 28 28 14 14 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 8 10 8 10 9 14 9 14 5 21 5 21 6 22 6 22 11 23 11 23 11 16 11 16 18 27 18 27 8 13 8 13 2 21 2 21 15 25 15 25 3 22 3 22 17 26 17 26 10 24 10 24 19 28 19 28 9 24 9 24 17 20 17 20 15 29 15 29 19 30 19 30 13 29 13 29 31 32 33 31 32 33 1 18 1 18 1 16 1 179.9977 -0.006 0.005 180.0013 0.0008 -179.9931 179.9931 -0.0008 0.0036 179.9881 -179.9887 -0.0042 -0.0084 179.9863 179.9954 -0.01 0.0045 -179.9879 180.0008 0.0084 0.006 -179.9953 180.0002 -0.0012 179.992 -0.0083 -0.002 179.9978 0.0055 179.9998 -179.977 0.0173 -0.0089 -179.9938 179.9731 -0.0119 -0.0015 179.978 -179.9834 -0.0039 0.003 -179.9916 -179.991 0.0143 -0.0184 179.9878 179.9757 -0.0181 -0.0078 179.9942 179.9935 -0.0044 0.0029 -179.9987 -179.9985 0.0 0.0025 -179.9996 179.9947 -0.0073 -0.0135 179.9781 -179.9927 -0.0012 0.0034 -179.992 -180.0029 0.0018 0.0033 -179.9914 -179.9964 0.0088 0.0127 -179.9919 -179.9791 0.0164 -0.278 120.2171 -120.7723 179.7135 -59.7914 59.2192 179.9899 -0.0016 -0.0085 -180.0 -179.9931 -0.0015 0.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.20170319999988 AuxInfo=1/0/N:20,17,13,10,11,18,14,12,8,16,7,15,6,3,9,5,19,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s9;s13s15;s14;s1s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.625671 0.000000 6.406628 1.416420 0.000000 4.185354 1.441028 2.464386 0.000000 7.934640 2.483151 2.820158 3.820533 0.000000 8.486732 2.864718 2.451662 4.305160 1.406432 0.000000 6.556020 1.418516 2.412483 2.526965 1.408034 2.427087 0.000000 7.800546 2.452340 1.405886 3.759177 2.418128 1.401346 2.770048 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13092 0.86136 1.02405 0.90600 1.13380 1.41894 1.39325 0.32408 0.48107 0.49651 1.17427 0.81367 0.75062 0.44418 0.92629 0.92822 0.78207 -0.09969 -0.17241 0.21457 1.17425 0.81371 0.75634 0.39306 0.94461 0.93202 0.78275 -0.10511 -0.37825 0.20385 1.17426 0.81372 0.75051 0.44908 0.92260 0.92484 0.79276 -0.14699 -0.10764 0.21256 1.17426 0.81368 0.75773 0.38310 0.94287 0.93385 0.77626 -0.09853 -0.30334 0.19831 1.17425 0.81371 0.75715 0.39536 0.94319 0.93417 0.78301 -0.09215 -0.35104 0.19842 1.17430 0.81384 0.74404 0.60040 0.92247 0.94074 0.77007 0.18267 0.23372 0.25447 1.17431 0.81382 0.74680 0.61073 0.93006 0.94107 0.76216 0.24565 0.22779 0.25433 1.17427 0.81375 0.75916 0.38130 0.93043 0.94232 0.77854 -0.25924 -0.22224 0.20163 1.17433 0.81390 0.75044 0.56704 0.93669 0.94506 0.75465 0.15865 0.17699 0.24600 1.17431 0.81393 0.74865 0.56658 0.94528 0.93036 0.76672 0.21651 0.09431 0.25142 1.17431 0.81389 0.74731 0.57160 0.92684 0.93705 0.77950 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0.000000 3.718486 2.516022 2.880886 1.442897 4.997613 5.190347 3.827674 4.292838 0.000000 6.147010 2.511411 1.449535 2.880962 4.310791 3.796187 3.785631 2.485703 2.462181 0.000000 4.908004 2.887605 2.466156 2.504825 5.161290 4.938529 4.297376 3.748351 1.450657 1.377827 0.000000 9.019532 3.802815 4.299855 5.036823 1.438836 2.490704 2.502325 3.778382 6.301456 5.749387 6.575536 0.000000 10.029906 4.323311 3.801748 5.795135 2.485778 1.438372 3.782381 2.507530 6.600377 4.993120 6.234816 2.835870 0.000000 3.697880 2.543601 3.848348 1.427027 4.433568 5.291042 3.011174 5.024609 2.460463 4.306437 3.792637 5.341262 6.694455 0.000000 10.364601 4.959794 5.158794 6.294327 2.477541 2.878506 3.781768 4.296208 7.475130 6.576706 7.568537 1.396291 2.471421 6.706552 0.000000 2.415743 3.825046 4.307633 2.486245 6.290773 6.592745 5.019034 5.719470 1.426930 3.755106 2.492261 7.521173 8.012117 2.828708 8.759024 0.000000 10.807574 5.150596 4.933021 6.597424 2.846387 2.460200 4.268632 3.770147 7.584151 6.232520 7.398729 2.442261 1.390786 7.279502 1.443892 8.957254 0.000000 2.423444 3.832550 4.995444 2.474656 5.836448 6.655873 4.414111 6.273108 2.848797 5.149026 4.299448 6.719962 8.072000 1.403096 8.094656 2.461528 8.682099 0.000000 1.410660 4.298093 5.143556 2.826157 6.605377 7.181095 5.219008 6.529178 2.429927 4.891811 3.757562 7.666367 8.619457 2.416194 8.994908 1.392496 9.404196 1.412565 0.000000 11.510774 6.330769 6.648170 7.583876 3.878677 4.395114 5.049648 5.813071 8.839928 8.076846 9.028400 2.547521 3.845088 7.814870 1.517095 10.068636 2.558098 9.163235 10.179285 0.000000 6.393986 2.179658 3.465099 2.781287 2.157755 3.458813 1.095369 3.921882 4.210700 4.684752 4.971549 2.699588 4.641342 2.696160 4.091744 5.186770 4.881031 4.042255 5.089580 5.123448 0.000000 8.617632 3.474437 2.168046 4.687791 3.466659 2.176025 3.924319 1.097477 4.912488 2.697195 4.071118 4.662661 2.743658 5.982141 4.944288 6.312426 4.127144 7.162407 7.267695 6.435136 5.019360 0.000000 7.057334 3.493529 2.191826 3.977301 4.927195 4.113353 4.650240 2.697504 3.460402 1.096412 2.151650 6.339586 5.084305 5.402837 6.986433 4.642114 6.421690 6.218585 5.867849 8.503372 5.624782 2.442934 0.000000 5.002871 3.983440 3.464078 3.485127 6.231239 5.912144 5.393346 4.637637 2.194271 2.153905 1.095970 7.653720 7.145014 4.652910 8.611425 2.698253 8.364688 4.913172 4.084412 10.085115 6.051792 4.773487 2.491474 0.000000 8.837704 4.134304 4.931385 5.142154 2.186441 3.479104 2.726248 4.653157 6.515432 6.360123 7.011608 1.097520 3.933376 5.145456 2.161754 7.604950 3.443399 6.453795 7.548791 2.762235 2.460878 5.614695 7.070510 8.106562 0.000000 10.603308 4.967035 4.151792 6.412167 3.477300 2.189411 4.663865 2.744561 7.030123 5.113207 6.445985 3.932558 1.096694 7.447869 3.466759 8.456957 2.162925 8.789685 9.201896 4.720543 5.602527 2.523017 4.965851 7.246634 5.030067 0.000000 4.566044 2.784425 4.227424 2.189902 4.059150 5.158078 2.698086 5.190763 3.459261 4.976677 4.687812 4.713461 6.479961 1.093406 6.107922 3.921831 6.865133 2.145660 3.400318 7.078036 2.018080 6.233205 6.058295 5.624319 4.338880 7.347483 0.000000 2.644583 4.710474 4.945484 3.482920 7.192811 7.345638 5.986034 6.332962 2.197160 4.102652 2.729244 8.477993 8.732344 3.922925 9.670257 1.094366 9.764007 3.447043 2.161726 11.022127 6.234076 6.779584 4.804534 2.473768 8.624881 9.073679 5.015887 0.000000 11.896883 6.224293 5.912831 7.679119 3.943332 3.454881 5.365630 4.662920 8.629410 7.148142 8.367534 3.428163 2.159253 8.376529 2.192933 10.015446 1.097027 9.779117 10.491776 2.741055 5.958835 4.837312 7.228214 9.297477 4.340648 2.492987 7.952410 10.797046 0.000000 2.643382 4.728014 5.983346 3.472577 6.492806 7.454102 5.086513 7.204618 3.942012 6.224027 5.392603 7.206281 8.838361 2.186923 8.600954 3.440873 9.326232 1.093504 2.175749 9.540991 4.510535 8.139235 7.300182 5.983850 6.784447 9.623472 2.493041 4.332351 10.418929 0.000000 11.242970 6.415334 6.961955 7.530166 4.104011 4.929272 5.043902 6.318394 8.870342 8.410884 9.232555 2.666945 4.649396 7.557510 2.180422 10.005893 3.486049 8.845239 9.965017 1.103209 4.878933 7.066906 8.956738 10.315163 2.418223 5.614106 6.711335 11.010383 3.816111 9.104647 0.000000 12.180961 6.963047 7.199245 8.236813 4.522691 4.895532 5.724199 6.291287 9.462506 8.602288 9.595640 3.278783 4.189797 8.501401 2.177259 10.706985 2.871716 9.848997 10.846622 1.106768 5.835303 6.829060 8.969797 10.635548 3.532099 4.946863 7.780488 11.643435 2.790162 10.233960 1.786051 0.000000 12.185141 6.965342 7.199747 8.239896 4.524562 4.894790 5.727357 6.290387 9.464850 8.602416 9.596683 3.281730 4.186626 8.505808 2.177073 10.709881 2.867612 9.853671 10.850547 1.106735 5.839913 6.826932 8.968914 10.636300 3.537242 4.942399 7.785666 11.645900 2.783181 10.239338 1.786097 1.778417 0.000000 0.9208374 0.1636980 0.1391116 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= 220 220 220 221 221 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9307 LenP2D= 30598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.15D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 220 220 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -830.333359979996 -830.432478155031 -0.099118175035 -830.581364009918 -0.148885854887 -830.592226955016 -0.010862945098 -830.601678625643 -0.009451670627 -830.603420901840 -0.001742276197 -830.603556857360 -0.000135955520 -830.603575683055 -0.000018825694 -830.603580090124 -0.000004407069 -830.603495183592 0.000084906532 -830.603495350438 -0.000000166845 -830.603495373409 -0.000000022972 -830.603495550530 -0.000000177121 -830.603495561782 -0.000000011252 -830.603495562367 -0.000000000584 -830.603495562419 -0.000000000052 -830.603495562470 -0.000000000051 -830.603495562462 0.000000000009 -830.603495562 18 8.276896656341e+02 -4.640108321994e+03 1.629033870308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023162. IVT= 175008 IEndB= 175008 NGot= 2818572288 MDV= 2489397555 LenX= 2489397555 LenY= 2489346038 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07258971e+00 -5.30511290e-02 -1.88107506e-02 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 9 6 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 1 1 1 0.049120034 0.011101881 0.000011853 -0.020012953 0.028238120 0.000012690 -0.027571789 -0.009547397 0.000005160 0.005301153 0.015891943 -0.000026439 0.016535332 0.020057423 -0.000775393 0.002513317 -0.026250643 0.000127209 0.019122880 0.002572190 0.000090720 0.003538223 -0.005720102 0.000101830 0.012011225 0.016034732 0.000030114 0.041310280 -0.020989028 -0.000021346 -0.025234250 -0.040983405 -0.000000343 -0.014098542 0.008258945 0.000045094 -0.025727859 -0.003666730 -0.000588355 -0.002314373 0.004048276 0.000032646 0.009234425 0.030425840 0.002214243 0.019477586 0.001272833 0.000001377 0.002931205 -0.035892221 -0.000512050 -0.011316675 0.020207885 -0.000013819 -0.038851144 -0.026181552 -0.000034165 -0.005950866 0.005095360 0.003643418 0.001574418 0.004828237 -0.000011402 0.000141379 -0.004309863 0.000011102 -0.004001756 -0.004048781 0.000000642 0.005459214 -0.001550428 0.000002726 0.001725788 0.005064117 0.000481069 0.001185770 -0.006156998 0.000134788 -0.005074781 0.002339695 -0.000002685 0.002199922 -0.004894775 -0.000001251 -0.006373385 -0.000246761 0.000340007 0.002503426 0.005591883 0.000000122 0.000937901 0.006501329 0.000513035 -0.004299544 0.004552352 -0.006076783 -0.005995562 -0.001644357 0.000264188 0.049120034 0.013654598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -830.623770667952 -830.623802450929 -0.000031782977 -830.623727357784 0.000075093144 -830.623726765483 0.000000592301 -830.623727702319 -0.000000936836 -830.623727744697 -0.000000042377 -830.623727777866 -0.000000033169 -830.623727778342 -0.000000000476 -830.623727778443 -0.000000000101 -830.623727778441 0.000000000002 -830.623727778 10 8.263675694225e+02 -4.599475677247e+03 1.609512734525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023162. IVT= 175008 IEndB= 175008 NGot= 2818572288 MDV= 2489397555 LenX= 2489397555 LenY= 2489346038 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -24.272320 -9.990798 -9.930374 -9.927481 -9.926002 -9.922493 -9.921778 -9.921390 -9.920862 -9.920471 -9.920101 -9.917783 -9.913804 -9.912970 -9.911017 -9.910917 -9.910159 -9.909603 -9.906452 -9.897034 -1.100103 -0.813393 -0.795015 -0.766048 -0.736077 -0.718433 -0.700916 -0.690565 -0.670529 -0.650738 -0.624694 -0.585191 -0.578775 -0.556176 -0.543984 -0.540089 -0.501166 -0.479843 -0.467503 -0.463948 -0.444379 -0.427477 -0.416482 -0.410096 -0.398696 -0.393646 -0.391554 -0.388969 -0.378858 -0.376275 -0.367943 -0.362416 -0.360859 -0.350050 -0.339978 -0.334260 -0.331857 -0.318954 -0.305208 -0.298781 -0.298620 -0.288727 -0.280928 -0.260547 -0.243226 -0.228457 -0.205471 -0.183681 -0.090984 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0.997450 1.001316 1.006076 1.024604 1.037887 1.055739 1.060972 1.075667 1.087143 1.120373 1.124241 1.154967 1.178051 1.178664 1.208393 1.229276 1.248485 1.276238 1.280262 1.311833 1.335797 1.372149 1.398314 1.422770 1.441243 1.499105 1.937942 22.237148 22.408140 22.454789 22.510854 22.550134 22.567909 22.583581 22.619916 22.636460 22.641227 22.689038 22.704290 22.719475 22.746027 22.762178 22.764280 22.785712 22.792265 22.814316 52.993011 37.167952 15.957078 15.953745 15.953411 15.953139 15.953115 15.956146 15.953131 15.953802 15.954475 15.952980 15.952927 15.953483 15.954067 15.953894 15.952768 15.952630 15.954869 15.953480 15.955937 3.672590 1.486055 1.507549 1.540122 1.543883 1.606076 1.614358 1.658037 1.615601 1.715880 1.539284 1.601162 1.527707 1.506046 1.504344 1.470771 1.796172 1.278541 1.251887 1.863685 1.400226 1.434375 1.325651 1.601052 1.282967 1.327405 1.965361 1.481439 0.928610 1.327709 1.353331 1.135217 1.327397 1.691743 1.398128 1.207177 1.595495 2.062278 1.926182 1.276259 1.570897 1.540030 1.067966 1.183293 1.307243 1.231265 1.361358 1.280950 1.411466 1.440426 1.517335 1.455673 1.501016 1.535594 2.444266 1.739528 1.191647 1.074510 1.202380 1.107748 1.703434 1.213799 1.467885 1.330470 1.162432 1.167192 1.715044 1.232662 1.383146 1.255056 1.149098 0.943250 1.194606 1.282235 1.476775 1.434729 1.131360 1.159690 1.376858 1.426661 1.441152 1.295689 1.390911 1.391170 1.310781 1.376712 1.411195 1.378087 1.750608 1.369692 1.784566 1.303849 1.495450 1.930977 1.544090 1.798533 1.377778 1.410965 2.208752 2.186936 1.450543 1.851291 1.436002 1.983747 1.729795 1.383382 1.463984 2.198877 1.897201 2.141209 2.030862 1.475223 2.154778 1.473159 2.337722 2.188955 2.148623 2.322075 1.506675 2.313988 1.490747 1.527112 2.351136 2.134777 1.539985 2.173563 2.591074 2.476948 1.552071 2.555996 1.544651 2.389487 2.223313 2.480672 1.557770 2.861357 2.719975 3.164277 2.737908 2.392742 3.344232 2.638134 2.417038 1.966884 2.298031 2.238873 2.170563 2.320395 2.389396 2.502673 2.689340 3.379194 2.618633 2.895981 2.831000 2.970606 2.940910 2.963514 3.036526 2.885356 2.930043 2.904119 2.884275 2.839577 2.968315 2.526871 2.875332 2.853909 2.818579 3.120217 2.865168 2.738752 3.041870 2.881839 2.858108 3.080953 2.620856 2.982838 2.883565 2.783904 2.882850 2.928059 2.871695 2.858893 2.931159 6.407092 57.411859 57.405822 57.408862 57.411144 57.400331 57.405334 57.404782 57.403555 57.409430 57.402715 57.401109 57.407478 57.404775 57.398582 57.401775 57.389788 57.387080 57.392346 57.378931 135.434673 8.263675694225D+02 PT2730.300S 2017-07-20T21:35:10.000+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 30 31 32 33 F C 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 H H H -0.169987 0.238218 0.482778 0.214307 0.421802 0.443930 -0.636715 -0.706728 0.500074 -0.523752 -0.508069 -0.610500 -0.436131 -0.348750 0.479495 -0.620492 -0.449672 -0.433219 0.328267 -0.819474 0.231045 0.249580 0.246811 0.242954 0.250472 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5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13098 0.86133 1.02556 0.91682 1.11333 1.40810 1.39501 0.35543 0.49081 0.50938 1.17433 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-0.493280 -0.468231 -0.636409 -0.432524 -0.335796 0.455490 -0.594772 -0.364463 -0.416378 0.335170 -0.814115 0.228770 0.247282 0.242047 0.238087 0.244980 0.241038 0.229370 0.266348 0.232150 0.255661 0.226952 0.231040 0.230855 0.00000 -1.26739439e+00 -1.24232026e-01 -6.62199726e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2214 -0.3158 -0.0168 3.2369 -114.3199 -97.8326 -122.5711 -6.4243 -0.0553 0.2904 -2.7454 13.7419 -10.9965 -6.4243 -0.0553 0.2904 -152.3472 -9.9397 -0.1833 9.0555 -32.7831 -1.2496 13.4048 1.2644 -0.2228 -0.2018 -7963.9443 -1436.2593 -141.7670 -221.0732 -18.0671 92.9355 -5.6129 -15.0543 -10.4636 -1443.8885 -1396.9219 -323.9140 -1.8024 -3.7798 21.9331 0 -830.6237278 9.018E-9 2.34E-5 -2.0411381,10.2167688,-8.1756307,-4.7763154,-0.0410939,0.2158696 C01 [X(C19H13F1)] -1.2673944 -0.124232 -0.006622 @ -0.000022079 -0.000002058 -0.000005502 -0.000035355 0.000014028 0.000003038 -0.000045527 0.000037426 0.000002319 0.000052182 -0.000043718 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0.000003412 -0.000015435 -0.000005857 -0.000006658 -0.000007180 -0.000005768 0.000000651 0.000000214 -0.000000298 247.20170319999988 AuxInfo=1/0/N:20,17,13,10,11,18,14,12,8,16,7,15,6,3,9,5,19,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s9;s13s15;s14;s1s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146542 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H13F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 247.20170319999988 0 1 AuxInfo=1/0/N:20,17,13,10,11,18,14,12,8,16,7,15,6,3,9,5,19,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s9;s13s15;s14;s1s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7012.inp" -scrdir="/scratch/" chk=000146542-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 000146542 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 19 12 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 1 1 1 18.9984033 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 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 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000026 0.010849 0.001733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.716734e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.9716671072 226 532 226 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.20170319999988 AuxInfo=1/0/N:20,17,13,10,11,18,14,12,8,16,7,15,6,3,9,5,19,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s9;s13s15;s14;s1s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.708748 0.000000 6.519591 1.457257 0.000000 4.236761 1.472215 2.521422 0.000000 7.998313 2.482345 2.861269 3.844795 0.000000 8.591535 2.885595 2.472952 4.357069 1.453442 0.000000 6.600626 1.411236 2.461157 2.534584 1.422412 2.479538 0.000000 7.915858 2.483315 1.412022 3.815454 2.470606 1.418225 2.826870 0.000000 3.718486 2.516021 2.880886 1.442896 4.997613 5.190346 3.827674 4.292838 0.000000 6.147010 2.511410 1.449535 2.880962 4.310790 3.796187 3.785631 2.485702 2.462181 0.000000 4.908004 2.887605 2.466157 2.504825 5.161290 4.938530 4.297376 3.748351 1.450657 1.377827 0.000000 9.019532 3.802816 4.299855 5.036824 1.438836 2.490705 2.502325 3.778382 6.301456 5.749387 6.575537 0.000000 10.029905 4.323311 3.801748 5.795135 2.485777 1.438371 3.782381 2.507530 6.600377 4.993120 6.234816 2.835870 0.000000 3.697880 2.543600 3.848347 1.427027 4.433568 5.291042 3.011174 5.024608 2.460462 4.306436 3.792637 5.341262 6.694454 0.000000 10.364601 4.959795 5.158794 6.294328 2.477541 2.878507 3.781769 4.296209 7.475130 6.576706 7.568538 1.396291 2.471421 6.706552 0.000000 2.415742 3.825045 4.307633 2.486245 6.290773 6.592744 5.019033 5.719470 1.426930 3.755107 2.492261 7.521173 8.012116 2.828708 8.759024 0.000000 10.807574 5.150596 4.933022 6.597425 2.846387 2.460201 4.268632 3.770147 7.584151 6.232520 7.398730 2.442260 1.390786 7.279502 1.443892 8.957254 0.000000 2.423444 3.832550 4.995443 2.474656 5.836447 6.655872 4.414111 6.273108 2.848797 5.149026 4.299447 6.719962 8.071999 1.403096 8.094656 2.461528 8.682099 0.000000 1.410659 4.298093 5.143556 2.826157 6.605377 7.181096 5.219007 6.529178 2.429927 4.891811 3.757562 7.666367 8.619456 2.416194 8.994908 1.392496 9.404196 1.412565 0.000000 11.510774 6.330770 6.648170 7.583876 3.878677 4.395114 5.049648 5.813071 8.839928 8.076845 9.028401 2.547520 3.845088 7.814869 1.517095 10.068636 2.558098 9.163235 10.179285 0.000000 6.393986 2.179658 3.465098 2.781287 2.157755 3.458814 1.095369 3.921882 4.210700 4.684752 4.971549 2.699589 4.641341 2.696160 4.091744 5.186769 4.881031 4.042255 5.089580 5.123447 0.000000 8.617631 3.474437 2.168046 4.687791 3.466659 2.176024 3.924319 1.097477 4.912487 2.697195 4.071118 4.662660 2.743658 5.982140 4.944288 6.312426 4.127144 7.162406 7.267695 6.435136 5.019359 0.000000 7.057334 3.493530 2.191826 3.977301 4.927195 4.113353 4.650241 2.697504 3.460403 1.096413 2.151651 6.339587 5.084306 5.402837 6.986433 4.642114 6.421691 6.218585 5.867850 8.503373 5.624783 2.442934 0.000000 5.002871 3.983439 3.464078 3.485127 6.231239 5.912144 5.393346 4.637637 2.194271 2.153905 1.095970 7.653720 7.145014 4.652910 8.611426 2.698253 8.364688 4.913172 4.084413 10.085115 6.051792 4.773487 2.491473 0.000000 8.837704 4.134304 4.931384 5.142154 2.186441 3.479104 2.726248 4.653157 6.515431 6.360122 7.011608 1.097520 3.933376 5.145456 2.161754 7.604950 3.443399 6.453794 7.548790 2.762235 2.460877 5.614694 7.070510 8.106562 0.000000 10.603308 4.967035 4.151793 6.412167 3.477300 2.189411 4.663865 2.744561 7.030123 5.113207 6.445985 3.932558 1.096694 7.447869 3.466760 8.456956 2.162925 8.789685 9.201896 4.720544 5.602527 2.523017 4.965852 7.246634 5.030068 0.000000 4.566044 2.784425 4.227423 2.189902 4.059150 5.158078 2.698085 5.190763 3.459261 4.976676 4.687812 4.713461 6.479960 1.093406 6.107922 3.921830 6.865133 2.145660 3.400318 7.078036 2.018079 6.233204 6.058295 5.624320 4.338880 7.347482 0.000000 2.644583 4.710474 4.945485 3.482920 7.192812 7.345638 5.986035 6.332962 2.197160 4.102652 2.729244 8.477993 8.732345 3.922925 9.670258 1.094367 9.764007 3.447043 2.161726 11.022127 6.234076 6.779585 4.804534 2.473768 8.624881 9.073679 5.015887 0.000000 11.896883 6.224293 5.912830 7.679119 3.943332 3.454881 5.365630 4.662921 8.629410 7.148142 8.367534 3.428163 2.159253 8.376528 2.192933 10.015445 1.097027 9.779117 10.491776 2.741056 5.958835 4.837312 7.228214 9.297477 4.340649 2.492987 7.952409 10.797046 0.000000 2.643382 4.728014 5.983346 3.472577 6.492807 7.454102 5.086513 7.204618 3.942012 6.224027 5.392603 7.206282 8.838361 2.186924 8.600954 3.440873 9.326232 1.093505 2.175749 9.540991 4.510535 8.139235 7.300182 5.983851 6.784447 9.623473 2.493041 4.332351 10.418930 0.000000 11.242970 6.415335 6.961955 7.530167 4.104011 4.929273 5.043902 6.318395 8.870342 8.410883 9.232555 2.666945 4.649396 7.557511 2.180422 10.005893 3.486049 8.845238 9.965017 1.103208 4.878933 7.066906 8.956739 10.315163 2.418223 5.614106 6.711335 11.010384 3.816112 9.104648 0.000000 12.180961 6.963048 7.199244 8.236813 4.522690 4.895533 5.724199 6.291288 9.462505 8.602288 9.595640 3.278783 4.189797 8.501400 2.177259 10.706985 2.871716 9.848996 10.846621 1.106768 5.835303 6.829059 8.969797 10.635548 3.532100 4.946863 7.780487 11.643435 2.790163 10.233960 1.786051 0.000000 12.185141 6.965343 7.199747 8.239896 4.524563 4.894790 5.727358 6.290388 9.464850 8.602416 9.596684 3.281730 4.186626 8.505808 2.177073 10.709881 2.867612 9.853671 10.850547 1.106736 5.839913 6.826932 8.968915 10.636300 3.537243 4.942400 7.785666 11.645901 2.783181 10.239339 1.786097 1.778417 0.000000 C19H13F 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 0 247.20170319999988 AuxInfo=1/0/N:20,17,13,10,11,18,14,12,8,16,7,15,6,3,9,5,19,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s9;s13s15;s14;s1s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9208374 0.1636980 0.1391117 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= 10731 NPrTT= 55737 LenC2= 9307 LenP2D= 30598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.15D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -830.381347572536 -830.470578768521 -0.089231195985 -830.604389546799 -0.133810778278 -830.613617853178 -0.009228306379 -830.622181876855 -0.008564023677 -830.623683362398 -0.001501485543 -830.623785312323 -0.000101949925 -830.623795941772 -0.000010629450 -830.623798388711 -0.000002446939 -830.623728057251 0.000070331460 -830.623728239676 -0.000000182426 -830.623728194606 0.000000045071 -830.623728391451 -0.000000196846 -830.623728401665 -0.000000010214 -830.623728402173 -0.000000000508 -830.623728402255 -0.000000000082 -830.623728402279 -0.000000000024 -830.623728402 17 8.263675653475e+02 -4.599475676535e+03 1.609512715678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858064. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.49D+03 2.42D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.17D+02 2.32D+00. 99 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.75D+00 1.13D-01. 99 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 8.93D-04 2.21D-03. 81 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.81D-07 3.79D-05. 16 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.58D-11 4.96D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 5.40D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 495 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.082 1.812 219.727 -0.009 -0.017 81.956 857.048 -12.522 503.824 -0.031 -0.059 125.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2527.500S 2017-07-20T21:45:56.000+02:00 -24.27232 -9.99080 -9.93037 -9.92748 -9.92600 -9.92249 -9.92178 -9.92139 -9.92086 -9.92047 -9.92010 -9.91778 -9.91381 -9.91297 -9.91102 -9.91092 -9.91016 -9.90960 -9.90645 -9.89703 -1.10010 -0.81339 -0.79502 -0.76605 -0.73608 -0.71843 -0.70092 -0.69056 -0.67053 -0.65074 -0.62469 -0.58519 -0.57878 -0.55618 -0.54398 -0.54009 -0.50117 -0.47984 -0.46750 -0.46395 -0.44438 -0.42748 -0.41648 -0.41010 -0.39870 -0.39365 -0.39155 -0.38897 -0.37886 -0.37628 -0.36794 -0.36242 -0.36086 -0.35005 -0.33998 -0.33426 -0.33186 -0.31895 -0.30521 -0.29878 -0.29862 -0.28873 -0.28093 -0.26055 -0.24323 -0.22846 -0.20547 -0.18368 -0.09098 -0.07306 -0.04310 -0.03073 -0.00663 0.01229 0.04745 0.05737 0.08560 0.09179 0.09579 0.10553 0.10620 0.11293 0.12156 0.12884 0.13347 0.14106 0.14531 0.14572 0.14942 0.16019 0.16562 0.17569 0.18384 0.19655 0.20523 0.21105 0.22332 0.22498 0.22841 0.24240 0.24552 0.25254 0.25381 0.26160 0.26529 0.27356 0.27362 0.28720 0.29134 0.29876 0.30158 0.31105 0.31598 0.31819 0.32198 0.33462 0.33959 0.34228 0.34536 0.35615 0.35699 0.36126 0.36282 0.36621 0.36906 0.37417 0.38164 0.38615 0.38874 0.39572 0.39943 0.40117 0.40828 0.41019 0.41192 0.42113 0.42411 0.43652 0.43891 0.47339 0.48101 0.48865 0.49174 0.49737 0.50105 0.50773 0.52054 0.53404 0.53516 0.55177 0.56237 0.56261 0.57734 0.59709 0.60501 0.60935 0.62866 0.64104 0.66282 0.67738 0.68924 0.70058 0.71751 0.74720 0.77009 0.78939 0.81249 0.83445 0.85375 0.87585 0.88737 0.89569 0.91097 0.93004 0.93856 0.95127 0.95511 0.96349 0.97370 0.99745 1.00131 1.00608 1.02460 1.03789 1.05574 1.06097 1.07567 1.08714 1.12037 1.12424 1.15496 1.17805 1.17866 1.20839 1.22927 1.24848 1.27624 1.28026 1.31183 1.33579 1.37215 1.39831 1.42277 1.44124 1.49910 1.93794 22.23715 22.40814 22.45479 22.51085 22.55013 22.56791 22.58358 22.61992 22.63646 22.64123 22.68904 22.70429 22.71948 22.74603 22.76218 22.76428 22.78571 22.79227 22.81432 52.99301 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 F C 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 H H H -0.206770 0.255138 0.459436 0.200113 0.404709 0.428655 -0.629523 -0.707400 0.446344 -0.493267 -0.468236 -0.636400 -0.432517 -0.335820 0.455494 -0.594765 -0.364470 -0.416379 0.335185 -0.814114 0.228768 0.247281 0.242048 0.238090 0.244981 0.241037 0.229376 0.266347 0.232152 0.255663 0.226952 0.231038 0.230855 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F C C C C C C C C C C C C C C C C C C C -0.206770 0.255138 0.459436 0.200113 0.404709 0.428655 -0.400755 -0.460119 0.446344 -0.251219 -0.230146 -0.391419 -0.191480 -0.106444 0.455494 -0.328418 -0.132318 -0.160716 0.335185 -0.125268 0.00000 -1.26612099e+00 1.36692018e-01 3.80441214e-06 4.17082112e+02 1.81182142e+00 2.19726793e+02 -9.20653313e-03 -1.74864065e-02 8.19563871e+01 -0.0007 0.0007 0.0008 5.8609 11.4532 16.4314 53.0620 65.0882 98.2643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.9987 65.0825 98.2643 117.5736 121.1456 151.1974 217.2953 239.1818 246.2890 278.8684 320.5945 333.0559 347.9244 394.6369 416.9860 429.8857 446.5085 473.9629 474.1372 515.7208 533.1924 534.6425 575.7843 594.4037 612.2461 640.5779 672.9004 701.7624 720.5443 752.5533 780.2035 784.1478 805.7432 817.2845 825.8440 830.6009 836.6567 873.5779 887.6100 916.7341 928.3588 937.1617 942.6580 950.3600 974.9318 980.3922 986.6680 1007.5131 1048.4341 1100.4918 1141.9484 1151.2977 1159.6111 1185.8328 1193.0553 1226.8650 1238.9451 1253.6870 1277.2356 1291.9150 1299.7166 1317.4276 1374.9756 1387.1467 1395.5225 1412.6362 1420.4076 1427.0755 1445.1983 1461.9570 1467.4556 1473.8182 1494.1878 1505.0468 1558.0272 1569.8786 1605.7166 1621.9837 1631.5977 1644.0840 2972.8088 3049.2584 3084.9575 3115.3438 3115.6986 3117.5333 3121.4639 3133.7222 3140.5726 3146.5254 3155.3766 3160.6922 3179.4729 5.2270 4.0815 1.4122 2.2226 5.4947 4.6469 3.6827 4.4510 5.3770 8.6792 3.7875 4.4132 4.5787 4.4432 3.4320 2.9650 5.5269 4.8378 2.5183 6.9441 5.9148 2.9159 3.7827 6.4194 3.2942 6.5457 6.8685 3.1424 6.1338 6.2821 2.5280 1.6036 1.3725 4.4551 1.4693 1.8208 4.7110 1.5002 1.6738 1.5502 3.4255 2.1035 3.4759 1.3629 1.3583 3.9995 1.4366 1.6409 1.5663 1.9846 1.4788 1.6953 1.3007 1.7357 1.3519 2.1322 2.0055 1.9892 1.7259 2.1543 2.3824 1.8474 2.5548 5.2340 1.2510 5.1797 5.4314 2.3289 5.9008 3.4309 1.0460 1.2644 2.8758 3.7607 5.2234 7.6487 6.0936 6.6095 7.1118 6.7189 1.0374 1.0973 1.0987 1.0882 1.0901 1.0904 1.0865 1.0904 1.0978 1.0985 1.0871 1.0926 1.0967 0.0087 0.0102 0.0080 0.0181 0.0475 0.0626 0.1025 0.1500 0.1922 0.3977 0.2294 0.2884 0.3266 0.4077 0.3516 0.3228 0.6492 0.6403 0.3335 1.0882 0.9907 0.4911 0.7389 1.3363 0.7275 1.5825 1.8324 0.9118 1.8763 2.0962 0.9067 0.5810 0.5250 1.7533 0.5904 0.7401 1.9429 0.6745 0.7769 0.7676 1.7394 1.0885 1.8198 0.7252 0.7607 2.2649 0.8240 0.9814 1.0144 1.4161 1.1362 1.3239 1.0305 1.4381 1.1337 1.8909 1.8138 1.8421 1.6589 2.1184 2.3711 1.8892 2.8458 5.9338 1.4354 6.0900 6.4563 2.7945 7.2614 4.3205 1.3271 1.6181 3.7828 5.0190 7.4706 11.1064 9.2569 10.2450 11.1546 10.7004 5.4015 6.0112 6.1605 6.2227 6.2349 6.2436 6.2376 6.3092 6.3794 6.4080 6.3773 6.4310 6.5321 0.0946 0.0306 1.6606 0.9092 0.1453 0.1301 0.3707 1.1612 0.2801 0.6318 4.6379 1.5143 0.4983 1.4535 2.7730 6.6110 6.8043 0.6572 13.8069 4.7028 8.3451 4.7328 0.3624 3.9433 0.5745 2.1052 1.4485 14.8818 1.2942 1.6431 0.6213 19.4874 9.2575 4.7540 7.0531 31.3282 17.5152 0.0022 20.6915 105.5831 11.4029 0.0412 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