Gaussian 09 GINC-KIMIK2025 CBGUSER 000185210 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.22089999999992 0 1 AuxInfo=1/0/N:17,9,16,15,13,14,5,4,10,11,7,6,8,12,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3;s8;s8;s1s2s3;s10;s11;s13s14;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17003.inp" -scrdir="/scratch/" chk=000185210.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185210 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 16 17 17 17 12 16 12 6 9 12 5 6 18 19 7 20 21 22 23 8 24 25 10 11 26 27 28 13 29 14 30 15 31 15 32 33 17 34 35 36 37 38 1.8089 1.8306 1.2131 1.4834 1.4849 1.3789 1.5323 1.538 1.1069 1.1094 1.5369 1.1086 1.1078 1.1156 1.1146 1.505 1.1095 1.1088 1.4033 1.4036 1.1084 1.1023 1.1014 1.3974 1.0877 1.3972 1.088 1.3984 1.0887 1.3986 1.0888 1.0875 1.5104 1.1142 1.106 1.0996 1.0982 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 12 6 6 9 5 5 5 6 6 18 4 4 4 7 7 20 3 3 3 4 4 22 5 5 5 8 8 24 7 7 10 3 3 3 26 26 27 8 8 13 8 8 14 1 1 2 10 10 15 11 11 15 13 13 14 1 1 1 17 17 34 16 16 16 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 9 12 12 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 8 24 25 24 25 25 10 11 11 26 27 28 27 28 28 13 29 29 14 30 30 2 3 3 15 31 31 15 32 32 14 33 33 17 34 35 34 35 35 36 37 38 37 38 38 101.1745 116.428 124.1011 118.2259 110.7158 110.2884 110.03 110.159 110.0501 105.4733 111.2971 110.1646 110.4046 109.4527 109.5393 105.8327 112.2089 109.7858 108.1713 110.754 110.1727 105.4997 110.6315 109.9787 110.0885 110.3782 110.5279 105.1024 120.2837 120.197 119.5181 110.4037 109.9007 111.4754 107.7841 108.0107 109.1704 120.1209 120.037 119.8421 120.126 119.9893 119.8846 120.5666 114.3256 125.0505 120.2431 119.8278 119.9291 120.2392 119.8334 119.9274 119.7524 120.1305 120.1172 108.0448 109.4376 107.9839 111.9297 112.2808 107.0744 112.1138 112.602 110.7865 107.1887 106.8468 106.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 9 9 9 12 12 12 6 6 6 12 12 12 6 6 9 9 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 24 24 25 25 7 7 11 11 7 7 10 10 8 8 29 29 8 8 30 30 10 10 31 31 11 11 32 32 1 1 1 34 34 34 35 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 3 17 34 35 4 22 23 4 22 23 26 27 28 26 27 28 1 2 1 2 7 20 21 7 20 21 7 20 21 3 22 23 3 22 23 3 22 23 8 24 25 8 24 25 8 24 25 10 11 10 11 10 11 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 36 37 38 36 37 38 36 37 38 -3.5652 173.8159 130.2409 8.1343 -108.0912 -86.8089 149.5741 34.9297 80.1818 -43.4353 -158.0796 176.2688 -64.9655 56.2131 8.4825 127.2482 -111.5732 8.3401 -174.4145 175.1142 -7.6404 179.378 57.7816 -58.751 -58.439 179.9646 63.4321 57.5068 -64.0896 179.3779 177.6854 -59.2409 57.0976 55.4267 178.5004 -65.1611 -60.4552 62.6184 178.9569 179.7288 -58.0777 57.2722 -58.2613 63.9323 179.2821 57.3568 179.5504 -65.0997 -91.9652 87.6306 146.0755 -34.3288 30.2345 -150.1698 179.7956 -0.1993 0.1971 -179.7977 -179.7855 0.1757 -0.1867 179.7745 -0.0834 179.8968 179.9114 -0.1083 0.0625 -179.92 -179.8988 0.1187 -0.0419 179.9398 179.9778 -0.0404 0.0524 -179.9294 -179.9651 0.0531 -61.8081 59.168 178.9269 58.7529 179.7291 -60.512 179.2181 -59.8058 59.9531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54375 LenC2= 9279 LenP2D= 28817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.06D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00178 0.00264 0.00277 0.00306 0.00518 0.00613 0.00647 0.00845 0.00989 0.01501 0.01891 0.02043 0.02079 0.02086 0.02105 0.02110 0.02113 0.02117 0.02121 0.03480 0.03579 0.04098 0.04185 0.04275 0.04781 0.04797 0.05067 0.05332 0.05487 0.05652 0.05872 0.06303 0.07207 0.07475 0.08136 0.08310 0.09260 0.09503 0.11555 0.12059 0.12184 0.12649 0.12799 0.12992 0.14992 0.15371 0.15769 0.15986 0.16000 0.16000 0.16000 0.16002 0.16007 0.16055 0.16401 0.17881 0.19640 0.20141 0.21956 0.21999 0.22003 0.22101 0.22650 0.23298 0.23535 0.24790 0.24990 0.25049 0.25717 0.28743 0.28841 0.29344 0.30588 0.31147 0.31995 0.32107 0.32266 0.32517 0.32658 0.32695 0.32732 0.32761 0.32813 0.32857 0.32943 0.33254 0.33410 0.33560 0.33738 0.33877 0.33990 0.34080 0.34958 0.34993 0.35054 0.35087 0.35222 0.37276 0.41601 0.41634 0.43159 0.45219 0.45887 0.46228 0.49012 0.51636 0.83430 RFO step: Lambda=-3.95908944D-08. 1 2 0.00118203 0.00000074 0.00000044 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.57913 3.58359 2.38383 2.79560 2.79019 2.60780 2.91782 2.92382 2.09561 2.09205 2.93722 2.09523 2.09616 2.08942 2.09291 2.87614 2.09319 2.09368 2.68155 2.68200 2.07912 2.09098 2.09014 2.67090 2.07415 2.67053 2.07408 2.67259 2.07144 2.67281 2.07135 2.07084 2.89824 2.08264 2.08433 2.08447 2.08657 2.09271 1.69516 2.04656 2.16376 2.07190 1.95032 1.91318 1.91841 1.91248 1.89907 1.86853 1.96458 1.91595 1.92101 1.90083 1.90133 1.85688 1.98307 1.90846 1.87434 1.91615 1.91370 1.86400 1.96088 1.89326 1.89580 1.92369 1.92235 1.86502 2.10920 2.10805 2.06525 1.89676 1.92722 1.92999 1.90426 1.90584 1.89951 2.11134 2.08222 2.08962 2.11111 2.08236 2.08970 2.11304 1.99205 2.17809 2.09641 2.09300 2.09376 2.09665 2.09265 2.09387 2.08560 2.09878 2.09879 1.96381 1.84475 1.82132 1.94152 1.96823 1.91679 1.92456 1.94863 1.91850 1.89778 1.88485 1.88799 0.02437 -3.12017 1.49994 -0.62226 -2.64368 -1.53975 2.59606 0.57969 1.55391 -0.59346 -2.60983 3.06173 -1.13336 0.97003 -0.03455 2.05355 -2.12625 0.02361 -3.12106 3.11662 -0.02805 3.13104 1.01067 -1.02755 -1.02848 3.13434 1.09611 1.02074 -1.09962 -3.13785 3.10807 -1.03196 1.01075 0.98401 3.12716 -1.11332 -1.05361 1.08955 3.13225 3.13860 -1.01358 1.00751 -1.01564 1.11537 3.13646 1.00287 3.13388 -1.12822 -1.57325 1.52774 2.59630 -0.58590 0.54270 -2.63949 3.09962 -0.04777 -0.00235 3.13345 -3.09982 0.04729 0.00217 -3.13390 0.00051 3.13715 -3.13526 0.00137 -0.00016 -3.13698 3.13589 -0.00093 0.00155 3.13797 -3.13509 0.00134 -0.00172 -3.13814 3.13510 -0.00132 -1.09598 1.01576 3.11106 0.97019 3.08193 -1.10596 3.13267 -1.03877 1.05652 -0.00007 -0.00001 0.00003 -0.00003 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 -0.00001 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 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00003 -0.00003 0.00001 0.00005 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00038 0.00035 0.00020 0.00028 0.00024 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0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00013 -0.00012 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00007 -0.00002 -0.00006 0.00000 0.00060 0.00050 0.00019 0.00012 0.00012 -0.00006 0.00007 0.00005 -0.00066 -0.00053 -0.00055 0.00040 0.00040 0.00041 0.00098 0.00098 0.00098 0.00085 0.00075 0.00024 0.00014 0.00083 0.00079 0.00078 0.00090 0.00086 0.00085 0.00084 0.00080 0.00078 -0.00001 -0.00010 -0.00009 -0.00007 -0.00016 -0.00015 0.00002 -0.00007 -0.00006 0.00000 0.00006 0.00001 0.00003 0.00010 0.00004 0.00004 0.00010 0.00005 0.00021 0.00028 0.00012 0.00019 0.00018 0.00025 0.00009 0.00010 0.00002 0.00003 -0.00008 -0.00010 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00037 0.00035 0.00037 0.00055 0.00052 0.00055 0.00051 0.00048 0.00051 3.57874 3.58347 2.38380 2.79557 2.79022 2.60783 2.91783 2.92382 2.09562 2.09206 2.93721 2.09521 2.09616 2.08942 2.09291 2.87615 2.09319 2.09368 2.68154 2.68199 2.07912 2.09098 2.09014 2.67090 2.07413 2.67053 2.07407 2.67258 2.07143 2.67280 2.07135 2.07083 2.89821 2.08262 2.08435 2.08445 2.08659 2.09270 1.69519 2.04655 2.16364 2.07200 1.95046 1.91315 1.91840 1.91247 1.89900 1.86850 1.96454 1.91598 1.92101 1.90087 1.90131 1.85688 1.98295 1.90848 1.87441 1.91611 1.91380 1.86398 1.96094 1.89329 1.89576 1.92369 1.92233 1.86498 2.10919 2.10805 2.06526 1.89678 1.92717 1.93008 1.90427 1.90578 1.89949 2.11133 2.08222 2.08962 2.11110 2.08237 2.08971 2.11318 1.99189 2.17812 2.09641 2.09301 2.09375 2.09666 2.09265 2.09387 2.08560 2.09878 2.09879 1.96384 1.84489 1.82120 1.94149 1.96822 1.91678 1.92460 1.94860 1.91857 1.89776 1.88480 1.88799 0.02497 -3.11967 1.50014 -0.62214 -2.64356 -1.53981 2.59613 0.57974 1.55326 -0.59399 -2.61038 3.06213 -1.13296 0.97043 -0.03357 2.05453 -2.12527 0.02446 -3.12031 3.11686 -0.02791 3.13187 1.01147 -1.02677 -1.02758 3.13520 1.09696 1.02158 -1.09882 -3.13707 3.10807 -1.03206 1.01066 0.98394 3.12700 -1.11347 -1.05358 1.08947 3.13219 3.13860 -1.01351 1.00752 -1.01561 1.11546 3.13650 1.00291 3.13398 -1.12817 -1.57304 1.52802 2.59642 -0.58570 0.54288 -2.63924 3.09970 -0.04767 -0.00233 3.13348 -3.09990 0.04719 0.00216 -3.13393 0.00051 3.13716 -3.13527 0.00137 -0.00017 -3.13698 3.13590 -0.00092 0.00152 3.13796 -3.13512 0.00132 -0.00169 -3.13814 3.13512 -0.00132 -1.09561 1.01611 3.11143 0.97074 3.08246 -1.10541 3.13318 -1.03829 1.05703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.006385 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.419401e-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 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 16 17 17 17 12 16 12 6 9 12 5 6 18 19 7 20 21 22 23 8 24 25 10 11 26 27 28 13 29 14 30 15 31 15 32 33 17 34 35 36 37 38 1.894 1.8964 1.2615 1.4794 1.4765 1.38 1.544 1.5472 1.109 1.1071 1.5543 1.1087 1.1092 1.1057 1.1075 1.522 1.1077 1.1079 1.419 1.4193 1.1002 1.1065 1.1061 1.4134 1.0976 1.4132 1.0976 1.4143 1.0962 1.4144 1.0961 1.0958 1.5337 1.1021 1.103 1.1031 1.1042 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 12 6 6 9 5 5 5 6 6 18 4 4 4 7 7 20 3 3 3 4 4 22 5 5 5 8 8 24 7 7 10 3 3 3 26 26 27 8 8 13 8 8 14 1 1 2 10 10 15 11 11 15 13 13 14 1 1 1 17 17 34 16 16 16 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 9 12 12 6 18 19 18 19 19 7 20 21 20 21 21 4 22 23 22 23 23 8 24 25 24 25 25 10 11 11 26 27 28 27 28 28 13 29 29 14 30 30 2 3 3 15 31 31 15 32 32 14 33 33 17 34 35 34 35 35 36 37 38 37 38 38 97.1257 117.2593 123.9742 118.7111 111.7451 109.6169 109.9167 109.5769 108.8087 107.059 112.5623 109.776 110.0658 108.9096 108.9381 106.3913 113.6216 109.3467 107.3918 109.7876 109.6467 106.7995 112.3501 108.4757 108.6216 110.2191 110.1423 106.8576 120.8482 120.7823 118.33 108.6761 110.4218 110.5803 109.1061 109.1965 108.834 120.9708 119.3022 119.7261 120.9578 119.3107 119.7308 121.0684 114.1361 124.7953 120.1155 119.9202 119.9637 120.1293 119.9 119.9701 119.4963 120.2514 120.2516 112.518 105.6965 104.3542 111.2406 112.7711 109.8237 110.269 111.6483 109.9218 108.7348 107.9942 108.1738 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 12 12 12 9 9 9 12 12 12 6 6 6 12 12 12 6 6 9 9 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 24 24 25 25 7 7 11 11 7 7 10 10 8 8 29 29 8 8 30 30 10 10 31 31 11 11 32 32 1 1 1 34 34 34 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 12 12 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 3 17 34 35 4 22 23 4 22 23 26 27 28 26 27 28 1 2 1 2 7 20 21 7 20 21 7 20 21 3 22 23 3 22 23 3 22 23 8 24 25 8 24 25 8 24 25 10 11 10 11 10 11 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 36 37 38 36 37 38 36 37 1.3963 -178.7728 85.9403 -35.6529 -151.472 -88.2212 148.7431 33.2139 89.0326 -34.003 -149.5323 175.4241 -64.9366 55.5784 -1.9794 117.6599 -121.8251 1.3528 -178.8235 178.5694 -1.6069 179.3952 57.9074 -58.8744 -58.9278 179.5844 62.8026 58.4841 -63.0038 -179.7856 178.0796 -59.1269 57.9115 56.3794 179.173 -63.7886 -60.3672 62.4264 179.4648 179.8285 -58.0737 57.7262 -58.1919 63.9059 179.7058 57.4602 179.558 -64.6421 -90.1403 87.5332 148.757 -33.5694 31.0946 -151.2318 177.5949 -2.7371 -0.1345 179.5335 -177.6067 2.7095 0.1243 -179.5595 0.0294 179.7453 -179.6372 0.0787 -0.0089 -179.7358 179.6735 -0.0533 0.0885 179.7923 -179.6272 0.0765 -0.0987 -179.8024 179.628 -0.0757 -62.795 58.199 178.2504 55.5879 176.5819 -63.3668 179.4889 -59.5171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:17,9,16,15,13,14,5,4,10,11,7,6,8,12,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3;s8;s8;s1s2s3;s10;s11;s13s14;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641133 0.000000 2.688580 2.300923 0.000000 3.497525 4.351210 2.508089 0.000000 4.541759 5.806173 3.853177 1.532303 0.000000 2.992560 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1.896356 2.893574 4.137650 5.341515 6.439875 4.794452 7.328343 8.540654 5.288201 9.730658 8.691461 2.841558 10.885487 9.964775 10.995334 0.000000 2.859377 3.406660 4.794958 5.682193 6.843576 5.498746 7.456237 8.742746 5.813703 9.973387 8.911553 3.543066 11.176299 10.237231 11.299680 1.533682 0.000000 4.390665 4.689793 2.769215 1.108950 2.182558 2.184827 2.813798 4.226683 3.118894 4.853091 5.275499 3.759939 6.236724 6.571448 6.985332 5.967524 6.151331 0.000000 3.090005 4.260958 2.786636 1.107065 2.185008 2.173468 2.814191 4.230461 3.816685 5.285878 4.851411 3.199366 6.582266 6.237625 6.991908 4.667206 4.816767 1.782038 0.000000 4.332914 6.113577 4.182625 2.184457 1.108749 2.787948 2.182243 2.781588 5.215152 3.803190 3.145985 4.869037 4.820995 4.319946 5.038677 6.168635 6.705551 3.100060 2.541470 0.000000 5.337806 6.420732 4.173731 2.188547 1.109239 2.800364 2.182977 2.776486 4.732635 3.177085 3.765626 5.255321 4.339202 4.787943 5.029608 7.201142 7.718176 2.541206 3.104176 1.775913 0.000000 2.543682 3.936118 2.120095 2.185100 2.797460 1.105673 4.243221 5.240561 3.392972 6.111223 5.702500 2.695606 7.210814 6.866834 7.547696 4.403658 5.305021 3.099401 2.522420 2.568854 3.138985 0.000000 4.020582 4.401892 2.096331 2.184664 2.786329 1.107521 4.241424 5.231979 2.588856 5.735273 6.059557 3.343083 6.888908 7.161756 7.531920 5.763631 6.545838 2.542904 3.091065 3.107537 2.569207 1.776785 0.000000 5.318064 6.824989 5.229998 2.791283 2.175774 4.224657 1.107668 2.169950 6.076309 3.414605 2.716261 5.762625 4.600376 4.107133 4.880921 6.842461 6.810954 3.130745 2.572333 2.522533 3.088802 4.413818 4.761896 0.000000 6.163235 7.096881 5.219540 2.790927 2.177875 4.231840 1.107926 2.169166 5.662688 2.705311 3.421729 6.089060 4.099518 4.604870 4.879573 7.783903 7.805844 2.570609 3.124909 3.089695 2.530578 4.769495 4.429465 1.779382 0.000000 4.379283 2.325963 2.104980 4.231495 5.653184 3.439540 6.700184 8.073622 1.100222 8.659618 8.984106 2.497716 9.986289 10.269536 10.727599 5.118845 5.541890 3.960225 4.477473 6.147388 5.784912 4.191404 3.642172 6.851306 6.522282 0.000000 4.772183 3.549676 2.131792 3.924538 5.027659 2.846369 6.276218 7.453006 1.106498 7.858142 8.404455 3.175486 9.085534 9.563098 9.874230 5.960783 6.672479 3.745564 4.562938 5.498554 4.846910 3.611391 2.498537 6.686634 6.158638 1.797715 0.000000 4.772460 3.607589 2.133437 3.127411 4.408899 2.779996 5.320574 6.653581 1.106052 7.087765 7.719223 3.201690 8.428202 8.966966 9.285776 5.973329 6.296365 2.535390 3.659247 5.137599 4.413178 3.826194 2.781749 5.643103 4.985894 1.798359 1.799408 0.000000 8.088326 9.091517 6.935671 4.654225 3.491595 5.725690 2.759363 2.177806 7.220279 1.097590 3.432715 8.012055 2.177336 3.917411 3.442573 9.864466 10.089373 4.501211 5.294150 4.145313 3.073473 6.157838 5.487690 3.735351 2.495548 8.217576 7.388531 6.547492 0.000000 6.420725 8.537130 6.915629 4.625721 3.449306 5.665567 2.758348 2.178082 7.964198 3.432702 1.097555 7.363311 3.917634 2.177180 3.442650 7.950296 8.128848 5.280241 4.492535 3.007906 4.089322 5.414425 6.076574 2.515471 3.747907 8.816128 8.391193 7.715058 4.340795 0.000000 9.998761 11.323568 9.126854 6.847838 5.449302 7.784219 4.735224 3.454405 9.512161 2.178244 3.916235 10.171207 1.096157 3.438200 2.179516 11.809083 12.117694 6.888036 7.434704 5.720033 4.991607 7.990794 7.477202 5.548133 4.799807 10.552346 9.562073 8.928649 2.504382 5.013766 0.000000 8.703254 10.882684 9.111435 6.828195 5.422051 7.739922 4.734189 3.454178 10.088976 3.915932 2.177811 9.667594 3.438183 1.096111 2.179653 10.261914 10.538942 7.420883 6.885846 4.956957 5.674538 7.432253 7.919996 4.810575 5.555310 11.025213 10.357247 9.817789 5.013496 2.503886 4.346164 0.000000 10.262206 12.097189 10.046972 7.714878 6.197406 8.620095 5.470370 3.949055 10.747638 3.444384 3.444413 10.876074 2.182341 2.182448 1.095840 11.985885 12.316752 8.062790 8.069886 6.042171 6.032644 8.523460 8.506186 5.957272 5.955888 11.772586 10.861282 10.328703 4.348462 4.348448 2.513831 2.514034 0.000000 2.437538 2.376852 4.060685 5.739147 6.944944 4.971393 7.949260 9.205340 5.006293 10.315508 9.463173 2.705460 11.501858 10.741871 11.699943 1.102085 2.188944 6.266446 5.211428 6.749331 7.592630 4.674822 5.827958 7.567646 8.325962 4.671166 5.597164 5.814565 10.360712 8.792916 12.376138 11.094959 12.699155 0.000000 2.418641 3.896050 4.953598 5.990786 6.910698 5.416829 7.806848 8.895553 6.188393 10.131462 8.882733 3.739695 11.199773 10.081009 11.181006 1.102978 2.208670 6.738664 5.316805 6.472947 7.681544 4.828355 6.357186 7.292169 8.382612 6.090357 6.768272 6.908303 10.366651 8.073066 12.157316 10.268941 12.123796 1.804334 0.000000 3.076125 2.876198 4.357187 5.334671 6.638378 5.223912 7.210665 8.595209 5.179097 9.750839 8.929114 3.179733 11.023864 10.302024 11.276833 2.177391 1.103052 5.619535 4.509338 6.680310 7.473299 5.255651 6.242721 6.615292 7.409635 4.816063 6.123050 5.567969 9.755639 8.236030 11.916551 10.706136 12.327549 2.506808 3.114155 0.000000 3.056391 4.210946 5.180588 5.564673 6.565725 5.628420 7.004158 8.218252 6.308066 9.512435 8.271518 4.083177 10.668126 9.574921 10.700622 2.195635 1.104167 6.095479 4.581915 6.372471 7.531848 5.381861 6.722384 6.242868 7.418710 6.183301 7.196506 6.670052 9.716565 7.423241 11.649024 9.815086 11.699285 3.112887 2.575986 1.793960 0.000000 3.841083 4.086053 5.759387 6.782293 7.949918 6.549409 8.546013 9.823273 6.689111 11.066988 9.951457 4.447842 12.261982 11.262512 12.355314 2.176229 1.107414 7.223408 5.919811 7.792054 8.821018 6.335913 7.573724 7.870851 8.886527 6.292912 7.526335 7.212594 11.188876 9.133916 13.211637 11.520618 13.362609 2.552986 2.557829 1.788241 1.791177 0.000000 0.8334418 0.1316932 0.1187216 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= 210 210 210 211 211 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54375 LenC2= 9215 LenP2D= 28535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.73785414929 -1072.60319016711 0.134663982177 -1072.97678905823 -0.373598891116 -1072.94516503264 0.031624025586 -1073.08244077055 -0.137275737914 -1073.13767292928 -0.055232158722 -1073.13907583638 -0.001402907108 -1073.13939493221 -0.000319095821 -1073.13940242324 -0.000007491034 -1073.13944220836 -0.000039785117 -1073.13944145494 0.000000753421 -1073.13944267988 -0.000001224942 -1073.13944267786 0.000000002019 -1073.13944274838 -0.000000070522 -1073.13944274980 -0.000000001422 -1073.13944274982 -0.000000000013 -1073.13944274987 -0.000000000055 -1073.13944275 17 1.069248517056e+03 -5.011395971542e+03 1.621424998602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.33969061e-01 -2.60255465e-01 1.24814251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027630032 0.013403791 0.014857309 0.066427927 -0.019825622 -0.031265262 -0.005800473 -0.012849243 -0.002110196 0.000992894 0.001693540 0.000615916 0.003018342 -0.000235742 -0.000746154 0.005537029 0.000023829 0.005027456 0.000498450 0.001615143 -0.006357546 0.007138467 -0.000256455 -0.009442672 0.007163735 0.001978494 0.001891099 0.000085532 -0.003178623 -0.000227630 0.001932471 0.002765335 0.001015961 -0.046086205 -0.002007331 0.024078397 -0.007226070 -0.008531578 0.000656437 -0.002452442 0.009871289 0.004595756 -0.009226699 0.001644706 0.003380709 0.021779927 -0.001368896 0.001092833 0.002252205 0.013825248 -0.009319401 -0.000872795 -0.002687122 0.000726320 0.000046352 -0.000111307 0.002990295 0.000270188 0.000646046 -0.000709617 -0.000576902 -0.001091675 -0.000532345 0.000823821 -0.002418062 -0.005406417 0.002676008 0.002274118 -0.003791035 0.001064171 0.000059290 0.002958270 0.000333137 -0.001816448 0.002274152 -0.004146826 0.004427725 0.002065584 -0.001662962 -0.001159287 0.001757736 -0.003299325 -0.000165812 -0.001893424 0.002164743 -0.005165253 -0.002969980 0.004404381 0.004188073 -0.000918506 -0.003761395 -0.003621574 -0.000030746 -0.001588297 0.004580610 0.001710417 -0.005348545 0.000979701 0.001771424 -0.007737437 0.000514453 0.002523439 -0.001448621 0.000505582 -0.001434105 -0.001343170 -0.003042670 -0.001950783 -0.003056039 0.002092428 0.002988683 0.004654456 0.002443297 0.000127626 0.066427927 0.010159656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.15251316822 -1073.15253376970 -0.000020601478 -1073.15253375082 0.000000018874 -1073.15253387707 -0.000000126250 -1073.15253393657 -0.000000059495 -1073.15253394446 -0.000000007890 -1073.15253394477 -0.000000000317 -1073.15253394480 -0.000000000026 -1073.15253394480 0.000000000005 -1073.15253394 9 1.068497798181e+03 -4.979231349356e+03 1.605794054165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74106 1.22732 0.97806 1.00791 1.07754 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0.503975 -0.630938 -0.415374 -0.410296 -0.034874 -0.228270 -0.228926 -0.243549 -0.586904 -0.623903 0.196317 0.231149 0.216778 0.207658 0.253583 0.219128 0.213405 0.206751 0.275912 0.231649 0.227422 0.230020 0.232689 0.222902 0.223557 0.227263 0.291398 0.245334 0.253578 0.219205 0.214162 0.00000 -8.00158451e-01 -3.92962660e-01 2.25433928e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0338 -0.9988 0.0573 2.2665 -124.2935 -97.9426 -113.8857 4.6375 -1.6125 2.3306 -12.2529 14.0980 -1.8451 4.6375 -1.6125 2.3306 -217.6369 -44.3287 -43.8275 -13.6152 20.0681 20.1549 -22.7043 -15.3506 -9.6680 -10.3338 -10162.2007 -1463.4302 -436.8749 149.2797 -157.6947 -189.4284 -32.4056 -30.5065 -52.0877 -1720.0971 -1817.6544 -321.6182 63.5329 -13.7181 -63.1613 0 -1073.1525339 4.618E-9 1.349E-5 -9.109717,10.4814953,-1.3717783,3.4478388,-1.1988424,1.7327738 C01[X(C14H21N1O1S1)] -0.8001585 -0.3929627 0.0225434 @ 0.000010617 -0.000063905 0.000000192 0.000024894 -0.000016571 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0.000000867 0.000001391 -0.000004227 0.000001334 0.000000349 0.000001060 0.000000265 0.000000759 -0.000004527 -0.000000179 -0.000001107 0.000000308 -0.000000357 -0.000000617 -0.000002997 -0.000007079 0.000007536 -0.000005641 -0.000021683 0.000004047 0.000019312 0.000001612 0.000002773 0.000012095 -0.000001125 0.000006945 0.000011617 0.000001451 -0.000008246 0.000005948 230.22089999999992 AuxInfo=1/0/N:17,9,16,15,13,14,5,4,10,11,7,6,8,12,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3;s8;s8;s1s2s3;s10;s11;s13s14;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000185210 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:17,9,16,15,13,14,5,4,10,11,7,6,8,12,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3;s8;s8;s1s2s3;s10;s11;s13s14;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5994.inp" -scrdir="/scratch/" chk=000185210-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 000185210 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000041 0.079436 0.028099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.009117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.7869774846 220 504 220 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:17,9,16,15,13,14,5,4,10,11,7,6,8,12,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3;s8;s8;s1s2s3;s10;s11;s13s14;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764862 0.000000 2.762077 2.341460 0.000000 3.614994 4.507351 2.533122 0.000000 4.620047 5.951437 3.890331 1.544042 0.000000 3.023248 3.699197 1.479368 1.547215 2.558918 0.000000 5.650243 6.989740 5.109316 2.577126 1.554308 3.951525 0.000000 6.823216 8.378652 6.414597 3.931558 2.555673 5.114575 1.521989 0.000000 4.164202 2.821251 1.476507 3.364623 4.690725 2.523788 5.810868 7.122705 0.000000 7.957106 9.279829 7.168281 4.773980 3.410078 5.862149 2.558304 1.419016 7.657657 0.000000 7.052130 8.979381 7.157480 4.758454 3.385916 5.829362 2.557672 1.419252 8.061191 2.437071 0.000000 1.893993 1.261467 1.379987 3.391776 4.765820 2.524790 5.881187 7.217706 2.458068 8.138369 7.786783 0.000000 9.101361 10.575655 8.441344 6.085787 4.638256 7.075932 3.860858 2.464837 8.960277 1.413379 2.820098 9.402276 0.000000 8.319499 10.312189 8.432024 6.073417 4.620318 7.048609 3.860198 2.464713 9.308271 2.819842 1.413182 9.098716 2.443454 0.000000 9.266501 11.048632 9.011543 6.645184 5.140888 7.602952 4.374570 2.853219 9.715683 2.450242 2.450343 9.837667 1.414273 1.414390 0.000000 1.896356 2.893574 4.137650 5.341514 6.439874 4.794452 7.328343 8.540654 5.288201 9.730659 8.691461 2.841558 10.885488 9.964774 10.995334 0.000000 2.859376 3.406660 4.794958 5.682193 6.843575 5.498745 7.456237 8.742746 5.813702 9.973387 8.911552 3.543066 11.176299 10.237230 11.299679 1.533681 0.000000 4.390665 4.689793 2.769214 1.108950 2.182557 2.184826 2.813798 4.226683 3.118893 4.853091 5.275498 3.759938 6.236725 6.571448 6.985332 5.967523 6.151330 0.000000 3.090006 4.260958 2.786636 1.107065 2.185007 2.173467 2.814190 4.230460 3.816685 5.285878 4.851410 3.199366 6.582266 6.237624 6.991907 4.667207 4.816767 1.782038 0.000000 4.332914 6.113577 4.182625 2.184457 1.108749 2.787947 2.182242 2.781588 5.215151 3.803191 3.145985 4.869037 4.820995 4.319946 5.038677 6.168635 6.705551 3.100060 2.541470 0.000000 5.337806 6.420732 4.173730 2.188547 1.109240 2.800363 2.182976 2.776486 4.732635 3.177086 3.765625 5.255321 4.339203 4.787943 5.029608 7.201142 7.718176 2.541205 3.104175 1.775913 0.000000 2.543681 3.936118 2.120095 2.185099 2.797460 1.105673 4.243221 5.240561 3.392971 6.111224 5.702500 2.695605 7.210814 6.866834 7.547696 4.403657 5.305019 3.099400 2.522419 2.568855 3.138985 0.000000 4.020582 4.401891 2.096330 2.184664 2.786329 1.107521 4.241424 5.231979 2.588856 5.735274 6.059556 3.343083 6.888908 7.161756 7.531919 5.763631 6.545837 2.542904 3.091064 3.107537 2.569207 1.776785 0.000000 5.318064 6.824989 5.229997 2.791283 2.175774 4.224656 1.107668 2.169950 6.076308 3.414605 2.716261 5.762625 4.600377 4.107133 4.880921 6.842461 6.810954 3.130745 2.572332 2.522533 3.088802 4.413818 4.761895 0.000000 6.163235 7.096882 5.219541 2.790928 2.177875 4.231840 1.107927 2.169167 5.662688 2.705311 3.421729 6.089060 4.099518 4.604870 4.879573 7.783903 7.805844 2.570610 3.124909 3.089695 2.530578 4.769496 4.429466 1.779382 0.000000 4.379283 2.325964 2.104980 4.231495 5.653184 3.439541 6.700184 8.073622 1.100222 8.659618 8.984105 2.497716 9.986289 10.269535 10.727599 5.118845 5.541889 3.960225 4.477473 6.147388 5.784911 4.191403 3.642171 6.851306 6.522282 0.000000 4.772183 3.549677 2.131792 3.924538 5.027659 2.846370 6.276217 7.453006 1.106499 7.858142 8.404454 3.175486 9.085534 9.563097 9.874229 5.960783 6.672479 3.745564 4.562938 5.498554 4.846909 3.611392 2.498536 6.686634 6.158638 1.797715 0.000000 4.772459 3.607589 2.133436 3.127412 4.408899 2.779996 5.320574 6.653581 1.106052 7.087765 7.719223 3.201689 8.428203 8.966966 9.285776 5.973328 6.296364 2.535390 3.659247 5.137600 4.413178 3.826194 2.781749 5.643103 4.985895 1.798359 1.799409 0.000000 8.088325 9.091518 6.935671 4.654225 3.491595 5.725689 2.759362 2.177806 7.220279 1.097590 3.432715 8.012055 2.177336 3.917411 3.442572 9.864466 10.089373 4.501211 5.294149 4.145313 3.073472 6.157839 5.487689 3.735351 2.495548 8.217576 7.388531 6.547492 0.000000 6.420725 8.537130 6.915629 4.625722 3.449307 5.665567 2.758348 2.178082 7.964198 3.432703 1.097555 7.363312 3.917635 2.177180 3.442650 7.950296 8.128848 5.280241 4.492535 3.007906 4.089323 5.414426 6.076575 2.515472 3.747907 8.816128 8.391194 7.715059 4.340795 0.000000 9.998760 11.323568 9.126854 6.847838 5.449302 7.784219 4.735223 3.454404 9.512161 2.178243 3.916235 10.171207 1.096156 3.438200 2.179516 11.809083 12.117693 6.888036 7.434703 5.720032 4.991607 7.990794 7.477202 5.548133 4.799807 10.552346 9.562072 8.928649 2.504382 5.013766 0.000000 8.703253 10.882683 9.111435 6.828194 5.422051 7.739921 4.734188 3.454178 10.088975 3.915932 2.177811 9.667593 3.438182 1.096111 2.179652 10.261914 10.538941 7.420882 6.885845 4.956957 5.674538 7.432253 7.919995 4.810575 5.555309 11.025212 10.357247 9.817788 5.013495 2.503885 4.346163 0.000000 10.262205 12.097188 10.046971 7.714878 6.197406 8.620094 5.470370 3.949055 10.747638 3.444384 3.444413 10.876074 2.182341 2.182448 1.095839 11.985884 12.316751 8.062790 8.069885 6.042171 6.032643 8.523460 8.506186 5.957272 5.955887 11.772585 10.861281 10.328703 4.348462 4.348448 2.513830 2.514034 0.000000 2.437539 2.376852 4.060686 5.739147 6.944944 4.971393 7.949260 9.205340 5.006293 10.315508 9.463172 2.705461 11.501858 10.741870 11.699943 1.102085 2.188944 6.266445 5.211428 6.749331 7.592631 4.674821 5.827958 7.567645 8.325962 4.671166 5.597165 5.814564 10.360712 8.792916 12.376138 11.094959 12.699155 0.000000 2.418641 3.896050 4.953599 5.990786 6.910698 5.416829 7.806849 8.895553 6.188393 10.131462 8.882733 3.739695 11.199773 10.081009 11.181006 1.102978 2.208670 6.738664 5.316806 6.472947 7.681544 4.828354 6.357186 7.292170 8.382613 6.090357 6.768273 6.908303 10.366651 8.073066 12.157316 10.268941 12.123796 1.804334 0.000000 3.076125 2.876198 4.357188 5.334671 6.638378 5.223912 7.210665 8.595209 5.179097 9.750839 8.929114 3.179734 11.023864 10.302024 11.276833 2.177392 1.103053 5.619534 4.509339 6.680310 7.473299 5.255650 6.242721 6.615292 7.409635 4.816063 6.123051 5.567969 9.755639 8.236030 11.916551 10.706135 12.327549 2.506808 3.114156 0.000000 3.056391 4.210946 5.180589 5.564672 6.565725 5.628419 7.004158 8.218252 6.308066 9.512435 8.271517 4.083178 10.668126 9.574920 10.700622 2.195635 1.104167 6.095479 4.581915 6.372472 7.531848 5.381860 6.722384 6.242868 7.418710 6.183301 7.196507 6.670052 9.716565 7.423241 11.649024 9.815085 11.699285 3.112887 2.575986 1.793961 0.000000 3.841083 4.086053 5.759387 6.782292 7.949917 6.549408 8.546013 9.823273 6.689111 11.066988 9.951456 4.447842 12.261982 11.262511 12.355314 2.176229 1.107414 7.223408 5.919811 7.792054 8.821018 6.335912 7.573724 7.870851 8.886527 6.292912 7.526336 7.212593 11.188876 9.133916 13.211637 11.520617 13.362608 2.552986 2.557829 1.788241 1.791177 0.000000 C14H21NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:17,9,16,15,13,14,5,4,10,11,7,6,8,12,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3;s8;s8;s1s2s3;s10;s11;s13s14;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8334418 0.1316932 0.1187216 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54375 LenC2= 9215 LenP2D= 28535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.75658990977 -1072.45672672375 0.299863186020 -1072.95887330837 -0.502146584621 -1072.99751137630 -0.038638067926 -1073.11743365229 -0.119922275993 -1073.14814777689 -0.030714124598 -1073.15214320527 -0.003995428382 -1073.15246470520 -0.000321499927 -1073.15247120919 -0.000006503990 -1073.15248343291 -0.000012223715 -1073.15248118650 0.000002246403 -1073.15248398397 -0.000002797466 -1073.15248392318 0.000000060792 -1073.15248403109 -0.000000107915 -1073.15248403362 -0.000000002528 -1073.15248403366 -0.000000000039 -1073.15248403370 -0.000000000035 -1073.15248403 17 1.068497985683e+03 -4.979231676120e+03 1.605794228919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908217. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.17D+02 7.20D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.70D+02 3.32D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.82D-01 6.06D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.27D-04 9.22D-04. 61 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.53D-08 1.09D-05. 6 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.36D-12 9.66D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.78D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.034 -13.292 190.251 21.117 10.102 115.622 368.411 -17.378 356.116 58.227 36.894 194.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2302.800S 2017-10-10T23:49:39.000+02:00 -88.08105 -18.74336 -14.04069 -10.01261 -9.94171 -9.93007 -9.92082 -9.91359 -9.90552 -9.90528 -9.90410 -9.90316 -9.90270 -9.90153 -9.90123 -9.90115 -9.88350 -7.68227 -5.70516 -5.70040 -5.69228 -0.95599 -0.86351 -0.77665 -0.73201 -0.72160 -0.69563 -0.67197 -0.66551 -0.64902 -0.62192 -0.59266 -0.54417 -0.54262 -0.53771 -0.51864 -0.48849 -0.45752 -0.44581 -0.43507 -0.41978 -0.41563 -0.40454 -0.40294 -0.39107 -0.37584 -0.37504 -0.37155 -0.36289 -0.36075 -0.35155 -0.34617 -0.34267 -0.33168 -0.33040 -0.31825 -0.31581 -0.30452 -0.30138 -0.29792 -0.29094 -0.28752 -0.27868 -0.22432 -0.21775 -0.21526 -0.21012 -0.20008 -0.03668 -0.03513 -0.01442 0.00272 0.01934 0.07612 0.08137 0.08651 0.09267 0.09403 0.09807 0.10965 0.11649 0.12370 0.12838 0.13466 0.13794 0.13889 0.14681 0.15055 0.15841 0.16414 0.16758 0.16778 0.17122 0.17631 0.17712 0.18289 0.18663 0.19377 0.19760 0.20560 0.20810 0.22797 0.23106 0.23230 0.23753 0.25079 0.26190 0.26467 0.26781 0.27728 0.28501 0.28700 0.28854 0.29528 0.29971 0.31061 0.31181 0.32037 0.32548 0.33520 0.34046 0.34926 0.35694 0.36119 0.37221 0.37500 0.38157 0.39166 0.39988 0.40588 0.40735 0.41173 0.42494 0.42867 0.43256 0.43938 0.45475 0.46185 0.47680 0.48230 0.49099 0.50750 0.51498 0.54104 0.55841 0.56967 0.57574 0.61286 0.62211 0.62993 0.64224 0.65110 0.66409 0.66712 0.72120 0.73183 0.73343 0.75073 0.76230 0.77043 0.78261 0.83498 0.85405 0.88845 0.90003 0.91225 0.92008 0.92248 0.92803 0.94110 0.94516 0.98428 1.01426 1.02430 1.02595 1.04084 1.04736 1.06160 1.07604 1.08158 1.09706 1.10104 1.11177 1.11839 1.13075 1.14069 1.14463 1.16308 1.18434 1.21913 1.24839 1.26419 1.30186 1.33316 1.36943 1.40493 1.47886 1.52408 1.66510 5.15253 5.16692 5.29448 7.42888 22.32379 22.39336 22.50005 22.51669 22.53910 22.55459 22.56044 22.60500 22.63301 22.64685 22.67323 22.67578 22.67902 22.77831 31.49098 41.54584 191.67692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.097598 -0.250797 -0.078843 -0.344929 -0.366919 -0.422339 -0.574523 0.504027 -0.630760 -0.415404 -0.410348 -0.034807 -0.228338 -0.228874 -0.243534 -0.586875 -0.623877 0.196318 0.231136 0.216762 0.207636 0.253583 0.219096 0.213378 0.206733 0.275866 0.231617 0.227381 0.230004 0.232715 0.222923 0.223540 0.227251 0.291380 0.245316 0.253570 0.219189 0.214146 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 S O N C C C C C C C C C C C C C C 0.097598 -0.250797 -0.078843 0.082524 0.057479 0.050340 -0.154412 0.504027 0.104104 -0.185400 -0.177632 -0.034807 -0.005415 -0.005334 -0.016283 -0.050179 0.063027 0.00000 -8.14132842e-01 3.59713667e-01 -5.62180018e-02 2.29033744e+02 -1.32922678e+01 1.90250692e+02 2.11174517e+01 1.01022363e+01 1.15622040e+02 -11.6067 -6.1535 -3.3731 -0.0021 -0.0009 0.0025 12.9747 17.0852 28.8504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8555 16.9436 28.6515 40.7324 52.3896 57.0335 85.8438 94.2203 109.5190 118.9579 125.7705 181.8074 191.3281 230.7759 249.5127 272.3931 323.1440 336.7209 345.2793 362.6207 400.3704 402.8372 430.2377 462.5764 507.0873 583.8450 612.2716 617.5207 617.5511 690.6150 705.7896 742.6822 752.1464 760.8210 782.6505 808.9144 853.6932 887.7890 905.7298 917.2165 975.7744 982.8243 989.8021 993.4993 1004.6244 1026.6925 1046.4254 1050.7071 1058.8278 1063.3934 1068.8590 1074.3439 1097.8372 1117.1940 1123.9707 1171.6187 1186.2906 1214.9630 1222.6643 1239.3093 1249.1900 1254.2314 1280.6813 1285.3265 1288.5898 1305.8300 1327.2974 1343.6456 1355.4707 1373.2058 1382.2065 1389.6315 1417.2128 1428.3537 1440.2631 1464.5446 1466.7234 1468.5991 1477.7740 1479.5048 1481.8450 1483.5348 1483.9447 1489.5657 1593.1009 1614.1658 1625.6140 2965.7823 2972.2926 2974.5614 2980.3431 2981.4094 2988.4084 3009.5610 3028.7352 3033.3789 3043.8236 3050.8766 3060.7935 3073.9776 3093.6128 3112.4848 3113.9222 3119.3653 3121.9775 3130.4339 3141.9536 3161.2090 4.4507 3.7442 3.6439 3.9642 4.1637 3.0651 6.8951 2.6614 1.2099 2.5524 1.8277 1.7288 3.7230 3.4195 2.3281 1.9395 3.4938 2.3456 3.5009 3.6813 4.3021 2.8232 3.9917 4.9373 3.3549 4.3830 7.2454 7.2375 6.3704 4.9040 1.7205 1.0729 1.1956 1.9837 1.1980 3.7976 1.2472 3.0356 1.5728 1.4682 1.3867 1.7307 6.2677 1.3381 3.9447 2.1867 1.6004 4.4755 1.3497 2.3724 2.2480 1.8866 1.5969 1.3100 1.3717 1.0520 1.1130 2.3503 2.5775 1.3114 1.8537 1.2185 1.2371 1.2427 1.0739 1.3684 1.2525 1.4126 1.5088 2.0321 7.9157 1.2091 1.1823 1.0961 2.1783 1.0413 1.0751 1.1001 1.1056 1.0469 1.1010 1.9591 1.1197 1.0988 6.0520 6.1794 8.0553 1.0590 1.0496 1.0467 1.0593 1.0374 1.0611 1.0975 1.1004 1.0592 1.1045 1.1019 1.1052 1.0961 1.1011 1.0871 1.0868 1.1058 1.0978 1.0906 1.0958 1.1014 0.0004 0.0006 0.0018 0.0039 0.0067 0.0059 0.0299 0.0139 0.0086 0.0213 0.0170 0.0337 0.0803 0.1073 0.0854 0.0848 0.2150 0.1567 0.2459 0.2852 0.4063 0.2699 0.4353 0.6225 0.5083 0.8803 1.6003 1.6261 1.4314 1.3781 0.5049 0.3487 0.3985 0.6765 0.4324 1.4641 0.5355 1.4097 0.7602 0.7278 0.7779 0.9850 3.6179 0.7782 2.3457 1.3581 1.0325 2.9111 0.8916 1.5806 1.5132 1.2830 1.1340 0.9633 1.0210 0.8508 0.9228 2.0441 2.2702 1.1867 1.7043 1.1293 1.1955 1.2096 1.0507 1.3748 1.3000 1.5026 1.6333 2.2577 8.9102 1.3756 1.3991 1.3176 2.6623 1.3159 1.3627 1.3979 1.4225 1.3501 1.4245 2.5405 1.4528 1.4365 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