Gaussian 09 GINC-KIMIK2031 CBGUSER 000119570 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.19209999999993 0 1 AuxInfo=1/0/N:14,12,6,8,11,7,5,10,9,13,4,2,3,1/CRV:8.3,9.3,10.3,13.2/rA:31SNN2NCCCCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s3s8s9;s2;s11;s1s3s4;s12;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s12;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9571.inp" -scrdir="/scratch/" chk=000119570.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119570 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 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 12 12 12 14 14 14 9 13 5 11 22 10 13 13 30 31 6 7 15 8 16 17 9 18 19 10 20 21 10 12 23 24 14 25 26 27 28 29 1.7016 1.7198 1.4615 1.4548 1.0196 1.379 1.3163 1.3598 1.0147 1.0147 1.5458 1.5465 1.0997 1.5407 1.0988 1.097 1.4923 1.0961 1.0979 1.4889 1.0955 1.0966 1.3807 1.5251 1.0943 1.0969 1.5225 1.0973 1.0971 1.0946 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 11 10 13 13 30 2 2 2 6 6 7 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 1 1 7 3 3 8 2 2 2 12 12 23 11 11 11 14 14 25 1 1 3 12 12 12 27 27 28 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 11 22 22 13 30 31 31 6 7 15 7 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 10 10 8 9 9 12 23 24 23 24 24 14 25 26 25 26 26 3 4 4 27 28 29 28 29 29 88.8966 110.7691 109.595 109.7949 108.5969 121.7733 121.7889 116.4378 110.1053 109.5322 109.2299 111.622 107.2581 109.0355 111.7953 109.3937 110.6855 109.1242 108.8864 106.8178 109.8908 110.9846 110.7322 108.3313 108.5603 108.2656 111.3634 109.6505 109.3418 110.3529 108.5813 107.4574 124.3058 110.3006 125.375 121.41 115.6232 122.9501 110.7341 111.7598 110.5278 106.3596 109.1425 108.1797 112.8148 109.8513 109.8362 108.4282 108.847 106.8763 116.5808 119.1613 124.2579 110.9243 110.9163 110.2974 108.3259 108.1384 108.139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 11 11 11 22 22 22 5 5 5 22 22 22 13 13 10 10 30 30 31 31 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 6 6 20 20 21 21 1 1 7 7 2 2 2 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 13 13 5 5 5 5 5 5 11 11 11 11 11 11 10 10 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 10 3 4 6 7 15 6 7 15 12 23 24 12 23 24 8 9 1 4 1 3 1 3 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 10 1 10 1 10 3 9 3 9 3 9 3 8 3 8 14 25 26 14 25 26 14 25 26 27 28 29 27 28 29 27 28 29 -178.8161 -0.3151 0.0998 -179.9133 177.3386 -59.554 59.804 56.0424 179.1498 -61.4922 -177.4959 64.1201 -56.422 -56.3178 -174.7017 64.7562 -178.9615 -0.4056 0.1476 -179.8385 179.9738 -0.0404 0.0389 -179.9753 -177.269 61.7446 -55.6935 60.8556 -60.1308 -177.5689 -58.5191 -179.5055 63.0564 -166.9032 73.2952 -46.977 -44.6977 -164.4993 75.2285 73.6192 -46.1823 -166.4545 -44.2055 -166.633 75.7898 76.9372 -45.4903 -163.0675 -166.8132 70.7593 -46.8179 -164.8213 16.9031 -43.417 138.3074 73.9404 -104.3352 -165.5413 16.0104 -43.5194 138.0323 74.0147 -104.4335 0.4848 179.0161 178.9661 -2.5026 178.1434 57.0464 -60.2345 -60.2397 178.6634 61.3825 56.2534 -64.8436 177.8755 -60.1319 60.2989 -179.9187 61.7711 -177.7981 -58.0157 177.6882 -61.881 57.9014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7503 NPrTT= 36929 LenC2= 6723 LenP2D= 21965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.09D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00439 0.00468 0.00538 0.00584 0.00938 0.01255 0.01321 0.01779 0.02109 0.02202 0.02224 0.02248 0.02345 0.02882 0.03257 0.03608 0.04278 0.04391 0.04460 0.04863 0.04904 0.05330 0.05555 0.05579 0.05604 0.05630 0.05816 0.06104 0.08054 0.08177 0.08371 0.08968 0.09128 0.09233 0.09787 0.11565 0.11998 0.12227 0.12850 0.14551 0.14668 0.15982 0.16002 0.16027 0.16076 0.17795 0.18568 0.20188 0.21882 0.22048 0.23511 0.24026 0.25023 0.25456 0.27246 0.27796 0.27906 0.28743 0.29950 0.30411 0.32359 0.33030 0.33262 0.33779 0.33890 0.33964 0.33999 0.34021 0.34049 0.34078 0.34139 0.34206 0.34228 0.34289 0.34314 0.34400 0.35026 0.37485 0.39041 0.44187 0.45043 0.45196 0.45318 0.49834 0.54319 0.61743 RFO step: Lambda=-5.08941744D-07. 1 2 3 0.00118061 0.00000110 0.00000000 0.00000057 0.00000025 0.00000025 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 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 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 3.45850 3.50425 2.79893 2.79714 1.94784 2.66388 2.49768 2.60520 1.92225 1.91733 2.92547 2.94508 2.11963 2.92367 2.09200 2.09550 2.84390 2.09169 2.09555 2.85578 2.08988 2.09541 2.61080 2.91285 2.09281 2.11881 2.91661 2.09872 2.09125 2.09066 2.09043 2.08808 1.50997 2.02886 1.92902 1.92998 1.94858 2.05965 2.12889 2.09463 1.90874 1.92419 1.95140 1.92266 1.88351 1.87273 1.95706 1.88873 1.91245 1.92212 1.91125 1.87011 1.91043 1.91912 1.88238 1.93289 1.95060 1.86737 1.93140 1.92768 1.93039 1.90725 1.90982 1.85569 2.15694 1.92102 2.20521 2.11203 2.04249 2.12863 1.93568 1.90016 1.96134 1.89870 1.90556 1.85997 1.96546 1.90606 1.89443 1.90923 1.92554 1.86003 2.00270 2.09568 2.18479 1.94115 1.93832 1.94051 1.87966 1.88157 1.87991 3.13367 -0.00243 -0.00042 3.13705 2.96378 -1.20291 0.87880 0.74566 2.86215 -1.33932 -3.04888 1.14578 -0.91049 -0.83123 -2.91976 1.30715 -3.13890 -0.00533 0.00312 -3.13410 -3.13310 0.00390 0.00284 3.13985 -3.05493 1.10480 -0.92883 1.11084 -1.01261 -3.04624 -0.92854 -3.05200 1.19756 -2.90282 1.25333 -0.77709 -0.79465 -2.92169 1.33108 1.25144 -0.87560 -2.90602 -0.80237 -2.91669 1.31700 1.30186 -0.81247 -2.86196 -2.92915 1.23971 -0.80978 -2.86110 0.27409 -0.74235 2.39284 1.33790 -1.81009 -2.89409 0.25592 -0.76771 2.38230 1.25763 -1.87554 0.00492 3.13841 -3.13100 0.00249 3.13924 1.01456 -1.00676 -1.05454 3.10397 1.08264 0.96880 -1.15588 3.10598 -1.04272 1.05042 -3.13974 1.08016 -3.10989 -1.01686 3.12088 -1.06916 1.02386 -0.00022 -0.00001 0.00005 -0.00001 0.00002 0.00012 0.00020 0.00007 0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00002 0.00002 0.00002 0.00006 0.00004 0.00004 -0.00002 0.00003 0.00002 0.00008 0.00003 0.00005 0.00007 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00007 0.00012 -0.00004 -0.00002 -0.00005 -0.00007 0.00003 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00006 -0.00009 -0.00001 -0.00004 0.00006 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00012 -0.00008 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -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 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00091 -0.00061 0.00003 -0.00008 0.00000 -0.00011 0.00015 0.00001 -0.00002 0.00006 -0.00025 -0.00001 0.00010 0.00015 0.00001 0.00009 0.00019 0.00004 0.00000 -0.00006 0.00001 0.00004 0.00033 0.00002 0.00002 0.00010 0.00007 0.00004 0.00007 0.00004 0.00004 0.00006 0.00015 0.00007 0.00017 0.00007 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0.00034 -0.00004 0.00001 -0.00038 0.00031 0.00030 0.00020 0.00028 0.00027 0.00017 0.00014 0.00013 0.00004 -0.00015 -0.00008 -0.00013 -0.00002 0.00005 0.00000 -0.00009 -0.00002 -0.00008 -0.00052 0.00024 -0.00014 -0.00017 -0.00006 0.00027 0.00016 0.00008 0.00002 -0.00004 0.00021 -0.00023 0.00008 0.00000 0.00005 -0.00004 0.00004 0.00005 0.00009 -0.00008 0.00007 0.00002 -0.00004 0.00007 0.00014 0.00012 0.00011 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00015 0.00057 0.00020 0.00045 0.00007 -0.00045 0.00013 0.00032 0.00019 -0.00036 0.00012 -0.00028 0.00049 -0.00016 0.00001 0.00016 -0.00002 -0.00002 -0.00009 -0.00003 0.00005 -0.00002 -0.00021 0.00035 0.00007 -0.00026 -0.00001 0.00018 0.00001 0.00000 -0.00004 -0.00014 0.00017 0.00015 -0.00031 -0.00012 -0.00011 0.00023 0.00006 -0.00001 -0.00006 0.00022 0.00000 -0.00021 0.00000 -0.00017 -0.00004 0.00007 0.00008 0.00007 -0.00026 0.00039 -0.00013 -0.00014 -0.00006 0.00020 0.00001 0.00000 0.00000 -0.00060 -0.00142 0.00139 0.00055 -0.00008 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-0.00008 0.00004 -0.00019 0.00013 -0.00015 0.00026 -0.00009 0.00003 0.00012 0.00000 0.00001 -0.00017 0.00002 0.00015 -0.00002 -0.00023 0.00033 -0.00002 -0.00024 0.00008 -0.00007 -0.00006 0.00016 0.00000 -0.00011 0.00035 0.00026 -0.00060 -0.00002 -0.00031 0.00032 0.00008 0.00001 0.00010 0.00009 -0.00008 -0.00022 -0.00010 0.00000 0.00000 0.00004 0.00002 0.00005 -0.00019 0.00031 -0.00013 -0.00005 -0.00004 0.00006 0.00001 0.00001 0.00001 -0.00060 -0.00174 0.00165 0.00067 -0.00018 -0.00046 -0.00061 -0.00178 -0.00206 -0.00222 0.00089 0.00071 0.00092 0.00242 0.00224 0.00245 0.00067 -0.00039 -0.00108 -0.00004 0.00085 -0.00025 0.00125 0.00016 -0.00026 -0.00037 -0.00046 0.00004 -0.00006 -0.00015 0.00008 -0.00002 -0.00011 -0.00088 -0.00138 -0.00096 -0.00105 -0.00155 -0.00113 -0.00087 -0.00137 -0.00095 0.00065 0.00044 0.00066 0.00082 0.00062 0.00083 0.00075 0.00055 0.00076 0.00000 0.00134 0.00030 0.00163 0.00021 0.00154 -0.00154 -0.00042 -0.00147 -0.00035 -0.00152 -0.00039 0.00165 0.00057 0.00046 -0.00062 0.00043 0.00044 0.00038 0.00055 0.00057 0.00051 0.00029 0.00031 0.00025 -0.00011 -0.00016 -0.00013 -0.00015 -0.00020 -0.00017 -0.00005 -0.00011 -0.00007 3.45707 3.50388 2.79883 2.79689 1.94779 2.66404 2.49799 2.60529 1.92224 1.91735 2.92544 2.94484 2.11981 2.92382 2.09207 2.09555 2.84414 2.09179 2.09564 2.85564 2.08997 2.09546 2.61109 2.91294 2.09298 2.11903 2.91679 2.09878 2.09132 2.09071 2.09049 2.08813 1.51027 2.02950 1.92939 1.93050 1.94852 2.05964 2.12898 2.09455 1.90877 1.92400 1.95153 1.92252 1.88377 1.87264 1.95709 1.88885 1.91245 1.92212 1.91108 1.87013 1.91058 1.91911 1.88215 1.93322 1.95058 1.86714 1.93148 1.92761 1.93033 1.90740 1.90981 1.85558 2.15729 1.92128 2.20461 2.11201 2.04218 2.12896 1.93576 1.90018 1.96144 1.89880 1.90548 1.85975 1.96536 1.90607 1.89443 1.90927 1.92556 1.86008 2.00252 2.09599 2.18466 1.94110 1.93828 1.94057 1.87967 1.88157 1.87992 3.13307 -0.00418 0.00124 3.13772 2.96360 -1.20337 0.87819 0.74388 2.86009 -1.34154 -3.04799 1.14649 -0.90958 -0.82881 -2.91752 1.30960 -3.13823 -0.00572 0.00204 -3.13414 -3.13225 0.00366 0.00409 3.14001 -3.05519 1.10444 -0.92929 1.11088 -1.01268 -3.04640 -0.92846 -3.05202 1.19744 -2.90370 1.25194 -0.77805 -0.79570 -2.92324 1.32995 1.25057 -0.87697 -2.90697 -0.80172 -2.91625 1.31766 1.30268 -0.81185 -2.86113 -2.92840 1.24025 -0.80902 -2.86110 0.27543 -0.74206 2.39447 1.33810 -1.80855 -2.89563 0.25551 -0.76918 2.38196 1.25611 -1.87594 0.00656 3.13898 -3.13054 0.00187 3.13966 1.01501 -1.00638 -1.05399 3.10454 1.08316 0.96909 -1.15556 3.10624 -1.04283 1.05026 -3.13987 1.08001 -3.11009 -1.01703 3.12083 -1.06927 1.02379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000037 0.005001 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.931890e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 12 12 12 14 14 14 9 13 5 11 22 10 13 13 30 31 6 7 15 8 16 17 9 18 19 10 20 21 10 12 23 24 14 25 26 27 28 29 1.8302 1.8544 1.4811 1.4802 1.0308 1.4097 1.3217 1.3786 1.0172 1.0146 1.5481 1.5585 1.1217 1.5471 1.107 1.1089 1.5049 1.1069 1.1089 1.5112 1.1059 1.1088 1.3816 1.5414 1.1075 1.1212 1.5434 1.1106 1.1066 1.1063 1.1062 1.105 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 11 10 13 13 30 2 2 2 6 6 7 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 1 1 7 3 3 8 2 2 2 12 12 23 11 11 11 14 14 25 1 1 3 12 12 12 27 27 28 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 11 22 22 13 30 31 31 6 7 15 7 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 10 10 8 9 9 12 23 24 23 24 24 14 25 26 25 26 26 3 4 4 27 28 29 28 29 29 86.5149 116.2453 110.5245 110.5796 111.6456 118.0092 121.9763 120.0137 109.3626 110.2482 111.8071 110.1606 107.917 107.2994 112.1311 108.2163 109.5753 110.1291 109.5064 107.1491 109.4596 109.9577 107.8524 110.7464 111.7613 106.9926 110.661 110.4482 110.6031 109.2771 109.4244 106.3232 123.5836 110.0663 126.3492 121.0106 117.0261 121.9616 110.9063 108.8714 112.3765 108.7876 109.1806 106.5687 112.6128 109.2093 108.5427 109.3908 110.3251 106.572 114.7463 120.0737 125.1795 111.2198 111.0577 111.1828 107.6967 107.8057 107.7109 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 9 9 11 11 11 22 22 22 5 5 5 22 22 22 13 13 10 10 30 30 31 31 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 6 6 20 20 21 21 1 1 7 7 2 2 2 23 23 23 24 24 24 11 11 11 25 25 25 26 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 13 13 5 5 5 5 5 5 11 11 11 11 11 11 10 10 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 7 10 3 4 6 7 15 6 7 15 12 23 24 12 23 24 8 9 1 4 1 3 1 3 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 10 1 10 1 10 3 9 3 9 3 9 3 8 3 8 14 25 26 14 25 26 14 25 26 27 28 29 27 28 29 27 28 179.5461 -0.1395 -0.0239 179.7396 169.8123 -68.9217 50.3517 42.7232 163.9892 -76.7374 -174.6877 65.6482 -52.1674 -47.626 -167.29 74.8944 -179.8458 -0.3053 0.1787 -179.5709 -179.5135 0.2237 0.1628 179.9 -175.0345 63.3006 -53.2179 63.6464 -58.0185 -174.537 -53.2015 -174.8665 68.6151 -166.3193 71.8103 -44.5238 -45.5299 -167.4004 76.2655 71.7021 -50.1683 -166.5025 -45.9722 -167.1139 75.4588 74.5908 -46.551 -163.9782 -167.8281 71.0301 -46.3972 -163.9291 15.7042 -42.5336 137.0997 76.6559 -103.7107 -165.8191 14.6634 -43.9866 136.4959 72.0568 -107.4607 0.2817 179.8174 -179.3931 0.1427 179.8651 58.1303 -57.6833 -60.4207 177.8445 62.0309 55.5081 -66.2268 177.9597 -59.7435 60.1847 -179.8938 61.8883 -178.1834 -58.2619 178.8133 -61.2584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.19209999999993 AuxInfo=1/0/N:14,12,6,8,11,7,5,10,9,13,4,2,3,1/CRV:8.3,9.3,10.3,13.2/rA:31SNN2NCCCCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s3s8s9;s2;s11;s1s3s4;s12;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s12;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.271279 0.000000 2.591558 5.637675 0.000000 2.661906 7.460522 2.365736 0.000000 4.111097 1.461517 4.229902 6.112640 0.000000 4.520324 2.465498 3.792202 5.989336 1.545790 0.000000 2.825683 2.457439 3.758086 5.177039 1.546490 2.557898 0.000000 3.978532 3.836387 2.501746 4.838457 2.555707 1.540670 3.055119 0.000000 1.701587 3.754659 2.335585 3.723616 2.487730 2.837543 1.492260 2.521826 0.000000 2.536150 4.262561 1.379028 3.502470 2.861654 2.502361 2.553212 1.488916 1.380728 0.000000 5.545630 1.454822 6.421046 7.964905 2.400101 3.767794 2.861408 4.953705 4.297247 5.103141 0.000000 6.966698 2.452219 7.872796 9.431660 3.756528 4.914973 4.274541 6.259375 5.745907 6.532601 1.525083 0.000000 1.719800 6.109903 1.316282 1.359784 4.757507 4.662462 3.874531 3.601476 2.395916 2.189080 6.666398 8.132605 0.000000 7.661684 3.815358 8.878224 10.216893 4.937370 6.253931 5.214892 7.487392 6.664293 7.596660 2.538601 1.522484 8.982458 0.000000 4.349492 2.098595 4.348417 6.208382 1.099704 2.146500 2.170334 2.748419 2.837063 3.084637 2.642244 4.040413 4.896594 5.046448 0.000000 4.683018 2.726505 4.083647 6.166225 2.173664 1.098792 2.794611 2.165696 3.112233 2.884124 4.087818 5.075350 4.875272 6.477324 3.059043 0.000000 5.569731 2.698477 4.632372 6.917088 2.188831 1.097033 3.512030 2.161328 3.882925 3.427435 4.049515 5.000049 5.616061 6.391816 2.507007 1.763051 0.000000 2.958266 2.833309 4.388509 5.483891 2.192490 3.498511 1.096055 3.944522 2.111162 3.324077 2.661050 4.087748 4.278045 4.734467 2.436011 3.843325 4.345184 0.000000 3.177054 2.626080 4.277218 5.557897 2.190670 2.939487 1.097873 3.627675 2.115449 3.147390 3.070920 4.243823 4.313147 5.230334 3.077659 2.752681 3.899589 1.777909 0.000000 4.608611 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74099 1.22742 0.97678 1.00732 1.08384 0.80930 1.79226 1.80043 1.80719 0.21079 0.20945 0.20900 0.63379 0.74013 0.81922 0.26954 0.50014 0.83658 1.15936 0.83086 0.83495 0.80649 0.91300 0.92681 1.21530 0.08983 0.07202 0.43177 1.15966 0.83041 0.87808 0.72187 1.01398 1.01113 0.93955 0.10544 0.07037 0.29693 1.15899 0.83143 0.81584 0.70512 0.96048 0.99159 1.22242 0.18122 0.17616 0.53163 1.17434 0.81411 0.73064 0.55163 0.80851 0.87724 0.91171 -0.01462 0.04305 0.15427 1.17427 0.81418 0.72240 0.63961 0.86585 0.88556 0.92031 0.11082 0.14195 0.20322 1.17421 0.81412 0.72520 0.62849 0.86215 0.90454 0.93215 0.06616 0.15255 0.18138 1.17420 0.81418 0.72534 0.61627 0.88190 0.89360 0.92791 0.09803 0.15872 0.19126 1.17421 0.81392 0.73038 0.68965 0.91436 0.85269 0.89332 0.05259 0.02030 0.33910 1.17433 0.81399 0.76202 0.32186 0.84589 0.92390 0.82722 -0.01401 -0.13636 0.19592 1.17426 0.81423 0.73279 0.60764 0.88074 0.86582 0.91715 0.04296 0.12023 0.18201 1.17425 0.81423 0.72505 0.59798 0.86737 0.88973 0.92181 0.08179 0.13936 0.19116 1.17431 0.81412 0.77803 0.38371 0.87107 0.89178 0.85228 0.08799 0.18169 0.23359 1.17421 0.81435 0.72643 0.66780 0.91143 0.89459 0.91779 0.20460 0.16835 0.20801 0.52349 0.26095 0.51480 0.24987 0.51909 0.28683 0.51889 0.25295 0.51261 0.23634 0.51524 0.25057 0.51681 0.25852 0.51432 0.25484 0.52367 0.25920 0.52267 0.30320 0.51961 0.29642 0.51646 0.26123 0.51547 0.27585 0.51535 0.27472 0.51554 0.26213 0.48857 0.18052 0.49458 0.18840 0.1913 -1.3035 -0.9311 1.6133 -76.5704 -87.4235 -95.7543 -10.6911 3.1709 -1.7692 10.0123 -0.8407 -9.1716 -10.6911 3.1709 -1.7692 103.4546 41.0288 -2.6738 10.4555 -38.8234 -8.3410 -5.3628 15.0170 -0.4319 6.9838 -4312.3808 -972.3364 -176.5270 -269.5700 -44.6467 -16.0232 2.7447 -14.6256 5.1148 -944.0915 -935.2117 -203.4349 -13.8798 -0.5156 28.4447 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 0 194.19209999999993 AuxInfo=1/0/N:14,12,6,8,11,7,5,10,9,13,4,2,3,1/CRV:8.3,9.3,10.3,13.2/rA:31SNN2NCCCCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s3s8s9;s2;s11;s1s3s4;s12;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s12;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.426416 0.000000 2.690271 5.715554 0.000000 2.810943 7.643445 2.397314 0.000000 4.243799 1.481131 4.284319 6.259342 0.000000 4.634113 2.471996 3.833256 6.090107 1.548095 0.000000 2.943019 2.494059 3.818634 5.350897 1.558471 2.547250 0.000000 4.110989 3.856381 2.542826 4.922472 2.568045 1.547141 3.074314 0.000000 1.830161 3.793879 2.380298 3.878570 2.501266 2.821673 1.504929 2.530400 0.000000 2.644491 4.308579 1.409663 3.589919 2.886499 2.515417 2.576476 1.511213 1.381573 0.000000 5.916287 1.480181 6.658337 8.363470 2.514689 3.837894 3.108070 5.064427 4.537810 5.298473 0.000000 7.353880 2.489017 8.087475 9.836392 3.854576 4.935575 4.511709 6.319682 5.976244 6.700803 1.541414 0.000000 1.854369 6.268923 1.321717 1.378611 4.884378 4.751763 4.017556 3.678172 2.524989 2.260221 7.026693 8.491209 0.000000 8.174486 3.869595 9.192235 10.765293 5.077203 6.319703 5.535549 7.608401 6.998994 7.850644 2.566618 1.543402 9.466271 0.000000 4.434228 2.164758 4.342215 6.286218 1.121660 2.173272 2.174071 2.737007 2.816798 3.061278 2.756310 4.168798 4.957957 5.203583 0.000000 4.753536 2.725295 4.124749 6.255822 2.166478 1.107040 2.743657 2.190438 3.061904 2.890833 4.161291 5.096826 4.949646 6.545263 3.081322 0.000000 5.704992 2.665941 4.693566 7.030288 2.185533 1.108889 3.508663 2.183805 3.887434 3.462237 4.022383 4.901316 5.721051 6.325049 2.558572 1.783004 0.000000 3.087826 2.847422 4.476906 5.703392 2.198090 3.499358 1.106875 3.985271 2.161046 3.372412 2.902626 4.349343 4.456331 5.097076 2.440088 3.799224 4.350596 0.000000 3.352022 2.601290 4.395964 5.811652 2.172130 2.900378 1.108916 3.654451 2.175297 3.212770 3.273629 4.437568 4.526893 5.518641 3.072620 2.662487 3.845281 1.781093 0.000000 4.720185 4.657557 2.740057 5.076622 3.515856 2.193677 3.975283 1.105919 3.322429 2.147167 5.976023 7.128133 3.981337 8.492802 3.798389 2.455513 2.601830 4.962917 4.363410 0.000000 4.646759 4.237952 2.926979 5.246047 2.956260 2.197849 3.678553 1.108841 3.165744 2.151242 5.302006 6.574436 4.089497 7.781211 2.695516 3.099368 2.449177 4.401749 4.447633 1.772539 0.000000 6.257234 1.030755 6.188586 8.280381 2.080081 2.557970 3.384758 4.018257 4.527561 4.789565 2.079901 2.618372 6.902798 4.085067 2.580520 2.857571 2.305365 3.822441 3.501254 4.699041 4.289855 0.000000 5.385667 2.116092 6.561384 8.010443 2.816337 4.250717 2.806613 5.347459 4.270991 5.272631 1.107470 2.168412 6.724534 2.803952 3.140782 4.456730 4.680261 2.334904 2.856031 6.283057 5.691555 2.974119 0.000000 6.090868 2.170643 6.729365 8.420476 2.777403 4.148986 3.489236 5.177477 4.753226 5.427633 1.121228 2.183746 7.114157 2.776456 2.544366 4.720193 4.247699 3.123469 3.955023 6.169811 5.185382 2.575770 1.786570 0.000000 7.976062 2.722092 8.377136 10.298285 4.095388 4.945487 5.065276 6.360155 6.448153 6.975738 2.176204 1.110593 8.931339 2.180298 4.326205 5.175736 4.661843 5.047845 5.069382 7.101799 6.516797 2.412301 3.085480 2.549989 0.000000 7.441055 2.706550 8.246700 9.959914 4.133207 5.059128 4.622073 6.517036 6.101013 6.862780 2.164611 1.106642 8.620767 2.189355 4.699216 4.976352 5.093911 4.585685 4.279605 7.226097 6.937590 2.876391 2.496159 3.091660 1.777403 0.000000 8.343616 4.201727 9.274707 10.847673 5.238388 6.528961 5.793691 7.704342 7.175844 7.967576 2.836082 2.200480 9.567928 1.106329 5.125031 6.926642 6.478418 5.271040 5.979169 8.645937 7.722776 4.365255 3.181309 2.585823 2.547718 3.114668 0.000000 7.847810 4.202621 9.173431 10.542844 5.282172 6.629441 5.423857 7.850139 6.880339 7.884711 2.837000 2.198341 9.294459 1.106210 5.459409 6.791082 6.809536 4.843500 5.336689 8.763701 8.097831 4.648064 2.622349 3.133692 3.107939 2.553266 1.786533 0.000000 9.198772 4.682217 10.178836 11.796543 5.997116 7.129433 6.512440 8.491460 7.994012 8.815561 3.527930 2.198980 10.485819 1.104963 6.179673 7.280619 7.042106 6.137159 6.401064 9.320113 8.681459 4.748313 3.813255 3.796187 2.523097 2.538020 1.786767 1.785592 0.000000 3.744761 8.227100 2.624138 1.017209 6.806005 6.449076 6.063715 5.133206 4.561250 3.991024 9.039215 10.508388 2.062133 11.497558 6.794698 6.637998 7.303907 6.500963 6.547284 5.117903 5.367918 8.775694 8.775226 9.066894 10.891845 10.647391 11.554867 11.341214 12.521676 0.000000 2.940854 8.169583 3.306939 1.014605 6.840396 6.829246 5.765736 5.772126 4.378455 4.356736 8.770950 10.239468 2.100346 11.074535 6.879681 6.953866 7.817155 5.978724 6.167088 5.992978 6.121872 8.885936 8.303081 8.839203 10.787713 10.342701 11.169826 10.755851 12.113822 1.759724 0.000000 1.5060745 0.2410298 0.2123176 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 36929 LenC2= 6653 LenP2D= 21642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.30D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -952.353418536666 -952.312367759093 0.041050777572 -952.599626391346 -0.287258632253 -952.464236428428 0.135389962918 -952.703718622380 -0.239482193952 -952.719400799517 -0.015682177137 -952.720298489010 -0.000897689492 -952.720574169523 -0.000275680514 -952.720595556616 -0.000021387093 -952.720597161990 -0.000001605374 -952.720274885698 0.000322276293 -952.720275277595 -0.000000391897 -952.720275243646 0.000000033949 -952.720275297490 -0.000000053845 -952.720275302958 -0.000000005468 -952.720275303315 -0.000000000357 -952.720275303339 -0.000000000024 -952.720275303338 0.000000000001 -952.720275303 18 9.499780449901e+02 -4.244524925734e+03 1.337903989483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.52680009e-02 -5.12850825e-01 -3.66326658e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006455800 -0.073898278 0.011164314 0.004307219 -0.003687302 0.011566116 0.013133839 0.010427542 -0.002842728 0.027531986 -0.014008393 -0.000682968 0.008100435 0.008149715 0.011069473 0.004728945 -0.006102354 0.001551374 0.009595258 0.001859231 -0.003830261 -0.007464457 0.003105734 -0.000452006 -0.032236479 0.042952464 -0.002831434 -0.015473315 0.005863430 0.001799333 -0.020093564 -0.001080414 0.007173703 -0.004038220 0.001163582 0.000609617 0.038965519 0.017245775 -0.006343477 -0.002273481 -0.001212559 -0.001147314 0.006069268 -0.003543891 -0.014052141 -0.002145609 -0.001783669 0.005279679 -0.005540358 0.004631744 -0.002623131 -0.005745763 -0.004362489 -0.001915080 -0.008322804 0.000654228 0.005779287 0.004741391 0.004139023 0.001516097 0.001919143 0.004332950 -0.007357369 -0.005552492 0.009356744 0.000139942 0.006239017 -0.003242355 0.002098217 0.000261453 -0.005936446 -0.015368497 -0.002300900 0.008309355 -0.001505612 0.002483543 0.002383284 0.006045865 -0.000665248 -0.001718701 -0.007553000 0.001811820 -0.007339257 0.001678370 -0.006943346 -0.001214892 0.001143849 -0.003159472 0.006142600 -0.000544578 -0.001477531 -0.001586402 0.000434357 0.073898278 0.012464560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.743558461158 -952.743577694423 -0.000019233265 -952.743577051606 0.000000642817 -952.743577928984 -0.000000877378 -952.743577956816 -0.000000027832 -952.743577966424 -0.000000009608 -952.743577966733 -0.000000000309 -952.743577966785 -0.000000000053 -952.743577966806 -0.000000000021 -952.743577967 9 9.488507849079e+02 -4.194142032187e+03 1.313470028419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 -88.100900 -14.022749 -13.980867 -13.973355 -9.988926 -9.925675 -9.921562 -9.917237 -9.911783 -9.898535 -9.894949 -9.891605 -9.890846 -9.882634 -7.702265 -5.724263 -5.720285 -5.713052 -0.887846 -0.825509 -0.819003 -0.740139 -0.710294 -0.693753 -0.655465 -0.643339 -0.594704 -0.557644 -0.536896 -0.525034 -0.521860 -0.497308 -0.457140 -0.437534 -0.422392 -0.409075 -0.406413 -0.398974 -0.377610 -0.368726 -0.362153 -0.352862 -0.340714 -0.336659 -0.327974 -0.323235 -0.321132 -0.299611 -0.292877 -0.284159 -0.275629 -0.271701 -0.256479 -0.225430 -0.214103 -0.167178 -0.162773 -0.022541 -0.013935 0.034887 0.038550 0.068934 0.079197 0.090623 0.103087 0.107651 0.116843 0.122836 0.125483 0.132351 0.146223 0.148094 0.149996 0.165368 0.171544 0.174174 0.176804 0.183086 0.190485 0.200810 0.205657 0.207239 0.213175 0.224453 0.230177 0.237629 0.246725 0.263039 0.278545 0.282713 0.287828 0.297743 0.302143 0.304191 0.317255 0.323950 0.327837 0.334460 0.342331 0.347480 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22732 0.97824 1.00700 1.08504 0.85029 1.79038 1.79746 1.80744 0.21175 0.21070 0.20969 0.59954 0.69059 0.81139 0.35061 0.55960 0.88389 1.15936 0.83094 0.82935 0.80885 0.89991 0.93075 1.21107 0.09991 0.10325 0.45808 1.15968 0.83043 0.87691 0.72812 0.98222 1.02076 0.94617 0.09710 0.10566 0.30994 1.15902 0.83143 0.81628 0.71545 0.94901 0.99962 1.21287 0.18219 0.18451 0.52510 1.17440 0.81415 0.73036 0.55412 0.79568 0.87345 0.90399 -0.01749 0.03985 0.16477 1.17429 0.81420 0.72149 0.64665 0.86549 0.87876 0.91614 0.12062 0.13542 0.19716 1.17426 0.81413 0.72470 0.65185 0.84981 0.90264 0.92658 0.07108 0.15311 0.18780 1.17424 0.81419 0.72387 0.63901 0.87364 0.88479 0.92241 0.09678 0.15832 0.18877 1.17440 0.81395 0.72983 0.71256 0.88047 0.82153 0.86919 0.05464 0.02406 0.30484 1.17439 0.81405 0.76104 0.34284 0.83174 0.91377 0.82495 -0.01874 -0.15774 0.19415 1.17434 0.81427 0.73201 0.61880 0.85584 0.86608 0.90416 0.04060 0.13862 0.18014 1.17430 0.81427 0.72401 0.61545 0.85371 0.88572 0.91589 0.07247 0.14704 0.18513 1.17450 0.81417 0.77226 0.43172 0.84611 0.85740 0.81961 0.06401 0.17600 0.23103 1.17426 0.81438 0.72478 0.68231 0.89945 0.89109 0.91064 0.19582 0.17961 0.20901 0.51413 0.28060 0.51115 0.25590 0.51441 0.29632 0.51332 0.26299 0.50731 0.25074 0.51062 0.25815 0.51127 0.26660 0.50710 0.25424 0.51804 0.27427 0.51261 0.31755 0.51375 0.30331 0.51219 0.26818 0.51066 0.28090 0.51049 0.27918 0.51114 0.26935 0.48705 0.18237 0.49178 0.18403 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 S N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.188018 -0.331460 -0.056993 -0.575479 -0.033280 -0.470220 -0.455957 -0.476018 -0.385458 0.319552 -0.324873 -0.387959 -0.186809 -0.681345 0.205271 0.232952 0.189268 0.223693 0.241943 0.231229 0.222124 0.238652 0.207698 0.169847 0.182934 0.219627 0.208443 0.210332 0.219509 0.330573 0.324188 0.00000 8.45773718e-02 -2.20449336e-01 -3.22110440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2150 -0.5603 -0.8187 1.0151 -72.0229 -88.6530 -96.5910 -9.0529 2.1487 -0.9286 13.7327 -2.8974 -10.8354 -9.0529 2.1487 -0.9286 114.1870 49.4464 -6.5870 0.1209 -32.9261 -9.3192 -11.6876 18.0050 -0.5830 3.6346 -4546.0447 -938.7900 -191.1622 -243.2153 -74.1361 16.2552 16.2882 -31.8834 18.4709 -1017.6269 -1025.8404 -199.2402 -5.3216 -7.9597 34.0058 0 -952.743578 6.773E-9 7.766E-5 10.209939,-2.1541093,-8.0558297,-6.7306268,1.5975091,-0.6904049 C01 [X(C10H17N3S1)] 0.0845774 -0.2204493 -0.3221104 @ -0.000162410 0.000244327 0.000049764 -0.000018821 -0.000088221 -0.000054788 0.000081943 0.000197746 -0.000038042 0.000127232 -0.000020666 0.000012834 0.000045427 0.000014443 0.000036740 -0.000010656 -0.000017736 0.000033411 0.000002138 0.000125007 -0.000093695 0.000023412 -0.000041208 0.000001356 0.000241547 -0.000340027 -0.000039292 -0.000193647 0.000136827 0.000086101 -0.000039150 0.000072709 0.000090068 -0.000016609 0.000030825 0.000014514 -0.000014187 -0.000277893 -0.000029792 -0.000023427 -0.000020704 -0.000009138 0.000018367 -0.000025427 -0.000048224 -0.000009715 -0.000003586 0.000019145 -0.000013493 0.000010049 -0.000004315 -0.000043474 -0.000035804 0.000018650 -0.000028805 -0.000002518 0.000033672 0.000014382 0.000031329 0.000007531 0.000009505 0.000025027 -0.000016321 -0.000003667 0.000019959 0.000036057 0.000037785 -0.000043478 0.000001509 0.000004196 -0.000033872 -0.000072850 0.000004512 0.000021175 -0.000012325 0.000011328 0.000000185 0.000014588 0.000006024 0.000000774 -0.000026221 0.000011542 -0.000026103 0.000002854 -0.000016293 -0.000011210 -0.000002723 -0.000036823 0.000051111 -0.000000384 -0.000008162 0.000006960 -0.000010685 194.19209999999993 AuxInfo=1/0/N:14,12,6,8,11,7,5,10,9,13,4,2,3,1/CRV:8.3,9.3,10.3,13.2/rA:31SNN2NCCCCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s3s8s9;s2;s11;s1s3s4;s12;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s12;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000119570 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H17N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.19209999999993 0 1 AuxInfo=1/0/N:14,12,6,8,11,7,5,10,9,13,4,2,3,1/CRV:8.3,9.3,10.3,13.2/rA:31SNN2NCCCCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s3s8s9;s2;s11;s1s3s4;s12;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s12;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29948.inp" -scrdir="/scratch/" chk=000119570-Freq.chk nprocshared=8 mem=21GB #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 000119570 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 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000334 0.000084 0.070954 0.018239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.501105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.0776085812 182 416 182 57 57 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 31 31 31 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 0 194.19209999999993 AuxInfo=1/0/N:14,12,6,8,11,7,5,10,9,13,4,2,3,1/CRV:8.3,9.3,10.3,13.2/rA:31SNN2NCCCCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s3s8s9;s2;s11;s1s3s4;s12;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s12;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.426417 0.000000 2.690272 5.715555 0.000000 2.810944 7.643446 2.397314 0.000000 4.243799 1.481131 4.284319 6.259342 0.000000 4.634113 2.471996 3.833257 6.090108 1.548095 0.000000 2.943019 2.494059 3.818634 5.350897 1.558470 2.547250 0.000000 4.110989 3.856381 2.542826 4.922473 2.568045 1.547140 3.074313 0.000000 1.830162 3.793879 2.380298 3.878570 2.501266 2.821672 1.504928 2.530399 0.000000 2.644491 4.308580 1.409663 3.589920 2.886499 2.515417 2.576475 1.511213 1.381573 0.000000 5.916287 1.480181 6.658338 8.363471 2.514688 3.837893 3.108071 5.064426 4.537810 5.298473 0.000000 7.353879 2.489017 8.087475 9.836392 3.854576 4.935574 4.511709 6.319681 5.976244 6.700802 1.541414 0.000000 1.854369 6.268923 1.321717 1.378612 4.884378 4.751764 4.017556 3.678172 2.524989 2.260221 7.026693 8.491209 0.000000 8.174485 3.869595 9.192235 10.765293 5.077202 6.319702 5.535549 7.608401 6.998993 7.850643 2.566617 1.543402 9.466270 0.000000 4.434228 2.164759 4.342215 6.286219 1.121660 2.173272 2.174071 2.737007 2.816798 3.061278 2.756310 4.168798 4.957957 5.203583 0.000000 4.753536 2.725297 4.124749 6.255822 2.166478 1.107040 2.743657 2.190438 3.061903 2.890833 4.161292 5.096827 4.949645 6.545263 3.081323 0.000000 5.704992 2.665942 4.693566 7.030288 2.185533 1.108889 3.508663 2.183804 3.887434 3.462237 4.022382 4.901316 5.721051 6.325048 2.558572 1.783004 0.000000 3.087825 2.847422 4.476906 5.703392 2.198090 3.499358 1.106875 3.985271 2.161045 3.372411 2.902627 4.349343 4.456331 5.097076 2.440088 3.799224 4.350596 0.000000 3.352022 2.601290 4.395964 5.811653 2.172130 2.900378 1.108916 3.654451 2.175296 3.212769 3.273629 4.437567 4.526893 5.518641 3.072621 2.662487 3.845281 1.781093 0.000000 4.720185 4.657558 2.740058 5.076623 3.515856 2.193678 3.975283 1.105919 3.322429 2.147167 5.976023 7.128134 3.981337 8.492801 3.798389 2.455513 2.601830 4.962917 4.363411 0.000000 4.646759 4.237952 2.926978 5.246047 2.956260 2.197849 3.678553 1.108841 3.165743 2.151241 5.302006 6.574436 4.089496 7.781211 2.695516 3.099368 2.449178 4.401749 4.447633 1.772539 0.000000 6.257234 1.030755 6.188586 8.280381 2.080082 2.557970 3.384758 4.018257 4.527561 4.789565 2.079900 2.618371 6.902798 4.085066 2.580521 2.857572 2.305365 3.822441 3.501253 4.699042 4.289856 0.000000 5.385667 2.116092 6.561385 8.010444 2.816337 4.250717 2.806614 5.347459 4.270991 5.272631 1.107470 2.168411 6.724534 2.803951 3.140783 4.456732 4.680261 2.334904 2.856032 6.283058 5.691555 2.974119 0.000000 6.090868 2.170643 6.729366 8.420476 2.777403 4.148987 3.489237 5.177477 4.753226 5.427633 1.121228 2.183746 7.114157 2.776455 2.544367 4.720194 4.247699 3.123469 3.955023 6.169811 5.185382 2.575771 1.786570 0.000000 7.976062 2.722092 8.377137 10.298286 4.095388 4.945487 5.065276 6.360155 6.448153 6.975738 2.176204 1.110594 8.931339 2.180298 4.326205 5.175737 4.661843 5.047845 5.069382 7.101799 6.516798 2.412301 3.085480 2.549989 0.000000 7.441055 2.706549 8.246701 9.959915 4.133207 5.059127 4.622073 6.517036 6.101013 6.862780 2.164611 1.106642 8.620767 2.189355 4.699216 4.976353 5.093911 4.585685 4.279605 7.226098 6.937590 2.876391 2.496159 3.091660 1.777404 0.000000 8.343616 4.201726 9.274707 10.847673 5.238387 6.528961 5.793691 7.704341 7.175843 7.967575 2.836081 2.200479 9.567928 1.106329 5.125031 6.926642 6.478418 5.271040 5.979169 8.645937 7.722776 4.365255 3.181308 2.585822 2.547718 3.114668 0.000000 7.847809 4.202620 9.173432 10.542844 5.282171 6.629440 5.423857 7.850138 6.880339 7.884711 2.837000 2.198341 9.294459 1.106211 5.459410 6.791082 6.809536 4.843500 5.336689 8.763702 8.097831 4.648064 2.622348 3.133692 3.107940 2.553266 1.786534 0.000000 9.198772 4.682216 10.178836 11.796543 5.997115 7.129433 6.512440 8.491459 7.994012 8.815560 3.527930 2.198979 10.485819 1.104963 6.179673 7.280619 7.042106 6.137159 6.401064 9.320113 8.681459 4.748312 3.813254 3.796187 2.523097 2.538020 1.786766 1.785592 0.000000 3.744761 8.227100 2.624138 1.017208 6.806005 6.449076 6.063714 5.133206 4.561250 3.991024 9.039215 10.508387 2.062133 11.497557 6.794698 6.637997 7.303907 6.500963 6.547284 5.117903 5.367917 8.775694 8.775226 9.066894 10.891844 10.647391 11.554867 11.341214 12.521675 0.000000 2.940854 8.169583 3.306939 1.014605 6.840396 6.829247 5.765735 5.772127 4.378455 4.356737 8.770951 10.239467 2.100347 11.074535 6.879681 6.953866 7.817155 5.978724 6.167088 5.992979 6.121872 8.885936 8.303081 8.839203 10.787713 10.342701 11.169826 10.755850 12.113821 1.759725 0.000000 C10H17N3S 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 0 194.19209999999993 AuxInfo=1/0/N:14,12,6,8,11,7,5,10,9,13,4,2,3,1/CRV:8.3,9.3,10.3,13.2/rA:31SNN2NCCCCC3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s1s7;s3s8s9;s2;s11;s1s3s4;s12;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s12;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5060744 0.2410298 0.2123176 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= 7503 NPrTT= 36929 LenC2= 6653 LenP2D= 21642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.30D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -952.401844052977 -952.272910095205 0.128933957772 -952.591277363744 -0.318367268540 -952.485999430538 0.105277933206 -952.715640210731 -0.229640780193 -952.741546562979 -0.025906352248 -952.742589692345 -0.001043129366 -952.743437866554 -0.000848174209 -952.743482326478 -0.000044459923 -952.743487320356 -0.000004993879 -952.743628292089 -0.000140971733 -952.743628522792 -0.000000230703 -952.743628482578 0.000000040214 -952.743628567374 -0.000000084796 -952.743628577851 -0.000000010477 -952.743628578264 -0.000000000413 -952.743628578312 -0.000000000048 -952.743628578320 -0.000000000007 -952.743628578 18 9.488506282075e+02 -4.194141721889e+03 1.313469856522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854519. IVT= 120836 IEndB= 120836 NGot= 2818572288 MDV= 2679781922 LenX= 2679781922 LenY= 2679748357 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742839. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 2.75D+02 8.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 1.21D+02 3.14D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 4.56D-01 7.53D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 3.64D-04 2.24D-03. 51 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 3.15D-08 1.78D-05. 6 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 3.38D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 8.66D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.782 3.485 142.604 -5.643 4.408 90.629 303.918 -3.162 286.703 -17.914 19.717 156.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1046.800S 2017-08-25T16:04:33.000+02:00 -88.10090 -14.02275 -13.98087 -13.97335 -9.98893 -9.92568 -9.92157 -9.91724 -9.91178 -9.89854 -9.89495 -9.89161 -9.89084 -9.88263 -7.70227 -5.72426 -5.72029 -5.71305 -0.88785 -0.82551 -0.81900 -0.74014 -0.71030 -0.69375 -0.65547 -0.64334 -0.59470 -0.55764 -0.53690 -0.52504 -0.52186 -0.49731 -0.45714 -0.43754 -0.42240 -0.40908 -0.40641 -0.39897 -0.37761 -0.36873 -0.36215 -0.35286 -0.34071 -0.33666 -0.32798 -0.32324 -0.32113 -0.29961 -0.29288 -0.28416 -0.27563 -0.27170 -0.25648 -0.22543 -0.21411 -0.16718 -0.16277 -0.02254 -0.01394 0.03488 0.03855 0.06893 0.07920 0.09062 0.10308 0.10765 0.11684 0.12283 0.12548 0.13235 0.14623 0.14809 0.15000 0.16537 0.17155 0.17417 0.17681 0.18309 0.19048 0.20081 0.20566 0.20724 0.21318 0.22445 0.23018 0.23763 0.24673 0.26303 0.27854 0.28271 0.28783 0.29773 0.30214 0.30418 0.31725 0.32395 0.32783 0.33446 0.34233 0.34748 0.35816 0.36405 0.37233 0.38174 0.39284 0.39539 0.42452 0.42894 0.44018 0.44521 0.45170 0.46768 0.47595 0.48412 0.49856 0.50141 0.52651 0.53777 0.54011 0.55821 0.59131 0.59614 0.60851 0.61733 0.63929 0.65177 0.67782 0.71553 0.74888 0.76247 0.79359 0.82073 0.85196 0.86026 0.87564 0.90683 0.91297 0.92168 0.94011 0.95881 0.97569 0.99006 1.02069 1.03923 1.04639 1.05322 1.07032 1.08292 1.09499 1.10029 1.12088 1.14909 1.17031 1.17717 1.19093 1.21726 1.22470 1.30479 1.32101 1.35712 1.41288 1.44849 1.52263 1.59821 5.10901 5.13079 5.23499 7.47099 22.40366 22.45806 22.52056 22.57697 22.61536 22.62853 22.65096 22.66054 22.69831 22.74336 31.45851 31.54646 31.57611 191.73581 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 S N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.188006 -0.331487 -0.056998 -0.575476 -0.033241 -0.470288 -0.455953 -0.475884 -0.385435 0.319491 -0.324864 -0.387985 -0.186872 -0.681285 0.205271 0.232952 0.189269 0.223701 0.241955 0.231214 0.222112 0.238662 0.207697 0.169865 0.182933 0.219638 0.208426 0.210313 0.219494 0.330573 0.324193 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 S N N N C C C C C C C C C C 0.188006 -0.092825 -0.056998 0.079289 0.172030 -0.048067 0.009703 -0.022557 -0.385435 0.319491 0.052698 0.014587 -0.186872 -0.043051 0.00000 -8.75114861e-02 -2.02853895e-01 3.32799783e-01 1.99782321e+02 3.48513681e+00 1.42604235e+02 -5.64292697e+00 4.40817129e+00 9.06289646e+01 -2.7155 -0.0018 -0.0005 0.0023 6.2915 7.3015 37.5354 49.3798 68.6736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5115 49.3582 68.6442 93.4445 119.9141 145.5681 186.4805 204.6046 220.7885 231.7571 249.0575 261.8144 288.0429 309.3227 361.8610 394.1063 404.4433 446.4526 462.7393 495.1393 542.3129 560.0627 574.4454 590.2767 619.4188 654.1631 742.5087 758.8776 821.5457 844.0153 887.5775 902.8575 910.8358 960.5964 980.3128 1029.7235 1036.8709 1064.6876 1076.9249 1096.8561 1127.8337 1130.1971 1149.9853 1156.4314 1176.1992 1210.9144 1225.4908 1237.0879 1246.2888 1280.4444 1283.0381 1286.9216 1296.1646 1308.1373 1332.9768 1353.9421 1369.1288 1378.2579 1391.1571 1455.7615 1460.0070 1463.5819 1471.1599 1474.3215 1477.6503 1483.6707 1497.8416 1569.7482 1589.7153 1628.0110 2836.3327 2843.8750 2965.7787 2969.0147 2973.4114 2975.8994 2981.2299 3003.1756 3024.1439 3032.7543 3034.8231 3047.7805 3072.1847 3076.6347 3414.3375 3562.0191 3714.7340 4.1892 2.6791 1.8580 3.6490 2.6153 3.0679 3.3752 2.0230 1.6184 2.6431 2.8797 1.5778 3.2350 1.9493 4.4554 1.2971 2.7822 4.1117 2.3487 4.8462 3.6489 4.6116 4.6514 5.1911 5.6011 1.5897 3.4278 1.0880 2.1281 2.6415 1.2422 1.6253 1.4721 2.7139 3.1794 2.3945 2.3888 2.3006 2.1349 2.1025 1.3219 1.5757 2.7064 2.3347 2.7842 1.4200 1.3830 1.3461 2.0876 1.3810 1.5393 1.3566 1.4929 1.3707 1.3892 1.7633 2.2967 1.6075 1.2168 1.1678 1.1934 1.0836 1.0999 1.0586 1.0434 1.0687 1.0882 2.6228 3.1541 2.2760 1.0803 1.0722 1.0648 1.0598 1.0624 1.0362 1.0638 1.0843 1.0995 1.0965 1.0981 1.1005 1.1007 1.0992 1.0739 1.0449 1.1046 0.0035 0.0038 0.0052 0.0188 0.0222 0.0383 0.0692 0.0499 0.0465 0.0836 0.1052 0.0637 0.1581 0.1099 0.3437 0.1187 0.2681 0.4829 0.2963 0.7000 0.6323 0.8523 0.9043 1.0657 1.2662 0.4008 1.1134 0.3692 0.8463 1.1087 0.5766 0.7806 0.7196 1.4755 1.8002 1.4959 1.5132 1.5365 1.4588 1.4903 0.9907 1.1859 2.1088 1.8396 2.2694 1.2267 1.2238 1.2137 1.9104 1.3340 1.4930 1.3238 1.4777 1.3820 1.4543 1.9044 2.5365 1.7992 1.3875 1.4581 1.4988 1.3676 1.4026 1.3557 1.3423 1.3861 1.4385 3.8078 4.6964 3.5542 5.1205 5.1092 5.5181 5.5043 5.5342 5.4067 5.5704 5.7621 5.9245 5.9418 5.9587 6.0232 6.1207 6.1300 7.3758 7.8111 8.9810 0.3964 0.7990 0.1736 0.6135 1.3399 2.9871 8.5164 1.8254 1.3806 0.6584 8.0169 68.0057 6.7835 50.9855 1.3515 209.3802 16.6152 3.0074 3.6988 0.6260 0.7247 7.4999 31.4266 8.8358 3.6828 81.2793 12.4136 5.3916 0.1543 12.2799 2.3937 1.5452 3.2452 9.1371 9.5235 6.5110 2.2514 3.0881 1.6111 15.3025 10.7021 8.3808 13.4137 34.5549 3.9320 2.3184 17.3401 2.1067 85.8403 11.4795 30.9282 3.9309 9.0857 1.5447 13.2325 7.6798 20.9218 15.0342 10.4134 4.6149 10.2237 11.6169 5.3378 4.6965 13.3840 5.2461 10.6912 88.8405 10.7429 419.6396 35.2250 142.6286 30.9321 25.1907 38.2916 34.7306 55.8088 29.8829 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