Gaussian 09 GINC-KIMIK2026 CBGUSER 000259419 EM64L-G09RevD.01 21-Feb-2018 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 214.22149999999988 0 1 AuxInfo=1/0/N:13,16,14,15,11,12,6,7,8,9,4,3,5,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:31SNC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s2;s3;s3;s5s6;s5s7;s1;s10;s10;s2;s11;s12;s14s15;s4;s4;s6;s7;s8;s9;s2;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28317.inp" -scrdir="/scratch/" chk=000259419.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 000259419 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 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 31.9720718 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 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 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 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 4 10 5 13 23 4 6 7 17 18 8 9 8 19 9 20 21 22 11 12 14 24 15 25 26 27 28 16 29 16 30 31 1.8275 1.7585 1.4185 1.4826 1.0216 1.4905 1.404 1.4061 1.1063 1.1062 1.4108 1.4161 1.3931 1.0907 1.3905 1.0907 1.0862 1.0866 1.3945 1.4019 1.401 1.0869 1.3961 1.0902 1.1022 1.1024 1.1049 1.3968 1.0889 1.4009 1.089 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 13 4 4 6 1 1 1 3 3 17 2 2 8 3 3 8 3 3 9 5 5 6 5 5 7 1 1 11 10 10 14 10 10 15 2 2 2 26 26 27 11 11 16 12 12 16 14 14 15 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 13 23 23 6 7 7 3 17 18 17 18 18 8 9 9 8 19 19 9 20 20 6 21 21 7 22 22 11 12 12 14 24 24 15 25 25 26 27 28 27 28 28 16 29 29 16 30 30 15 31 31 106.3088 118.4874 114.3295 112.0512 120.4944 120.4044 119.0998 103.6297 110.5959 110.6024 112.4382 112.4121 107.2039 122.2211 118.1847 119.4115 120.8989 119.8047 119.2957 120.758 119.779 119.4618 119.8693 120.5715 119.557 119.9583 120.3019 119.7371 124.1305 114.8234 121.0449 119.1877 121.6183 119.1939 119.2367 120.8302 119.9331 113.8586 109.1871 109.7584 108.5718 108.1814 107.0569 120.3703 119.6178 120.0119 120.2819 119.8199 119.8981 119.8784 120.1521 119.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 13 13 23 23 5 5 5 23 23 23 6 6 6 7 7 7 4 4 7 7 4 4 6 6 2 2 9 9 2 2 8 8 3 3 19 19 3 3 20 20 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 11 11 29 29 12 12 30 30 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 10 10 5 5 5 5 13 13 13 13 13 13 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 17 18 11 12 8 9 8 9 26 27 28 26 27 28 1 17 18 1 17 18 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 5 21 5 21 5 22 5 22 14 24 14 24 15 25 15 25 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 178.5209 57.8115 -60.7973 4.3187 -176.0748 -25.4377 159.5069 -161.0112 23.9335 -56.4729 -177.9824 64.9527 80.0417 -41.4677 -158.5326 89.8998 -150.6448 -29.5501 -89.6623 29.7931 150.8878 -179.9718 -0.2658 -0.4041 179.3019 179.8734 0.2879 0.3052 -179.2802 -174.3991 5.0558 0.5975 -179.9476 174.5035 -4.9024 -0.6948 179.8993 -0.0489 -179.5094 -179.7564 0.7832 0.2435 179.6527 179.8302 -0.7605 179.6352 -0.2584 0.0521 -179.8415 -179.598 0.4348 0.0219 -179.9454 -0.0727 179.969 179.8236 -0.1348 -0.076 179.9687 179.8916 -0.0638 0.0194 -179.9761 179.9776 -0.0179 0.0558 -179.9487 -179.989 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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= 8515 NPrTT= 42575 LenC2= 7242 LenP2D= 23236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.91D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00544 0.00647 0.00896 0.01351 0.01471 0.01558 0.01893 0.01911 0.01915 0.02021 0.02063 0.02084 0.02087 0.02091 0.02101 0.02103 0.02107 0.02111 0.02117 0.02124 0.02126 0.02144 0.02322 0.06351 0.06705 0.06962 0.07180 0.11200 0.13858 0.15614 0.15797 0.15950 0.15997 0.16000 0.16000 0.16001 0.16004 0.16010 0.16014 0.16043 0.16073 0.16169 0.18653 0.21386 0.22004 0.22021 0.22048 0.22100 0.23019 0.24097 0.24189 0.24687 0.25022 0.25195 0.26430 0.32905 0.32979 0.33032 0.33107 0.33415 0.33517 0.34554 0.34737 0.34761 0.34817 0.34934 0.34982 0.35118 0.35248 0.35422 0.35642 0.37660 0.40625 0.41305 0.41639 0.43085 0.44081 0.44144 0.44322 0.45421 0.45641 0.45881 0.46022 0.46674 0.47271 0.52063 RFO step: Lambda=-1.12190877D-07. 1 2 0.00098912 0.00000073 0.00001462 0.00001461 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 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 3.63383 3.46918 2.63519 2.75856 1.92354 2.84424 2.67850 2.68675 2.08442 2.08380 2.69665 2.70148 2.66262 2.07344 2.65294 2.07287 2.06789 2.07435 2.67825 2.68466 2.67273 2.06753 2.66570 2.07145 2.09653 2.08345 2.09627 2.66941 2.07148 2.67570 2.07109 2.06980 1.79197 2.16124 2.05471 2.06710 2.11609 2.11199 2.05506 1.91334 1.85859 1.86468 1.95472 1.95182 1.91617 2.12626 2.09321 2.06371 2.12478 2.08044 2.07797 2.11841 2.08257 2.08221 2.09840 2.09872 2.08607 2.10598 2.08452 2.09268 2.16647 2.03296 2.08374 2.09399 2.11235 2.07684 2.09815 2.09166 2.09337 1.95515 1.90700 1.95244 1.88240 1.88227 1.88188 2.10687 2.08059 2.09573 2.10296 2.08288 2.09735 2.08067 2.10163 2.10089 3.09740 0.97942 -1.06766 0.06152 -3.08438 -0.00511 3.13871 -3.12884 0.01499 -1.06203 3.13634 1.05389 2.06157 -0.02324 -2.10569 1.61623 -2.60793 -0.44856 -1.51593 0.54309 2.70246 -3.14055 -0.00157 -0.00809 3.13089 3.14101 0.00283 0.00853 -3.12965 -3.13752 0.00469 0.00187 -3.13910 3.13802 -0.00272 -0.00141 3.14102 0.00299 -3.13922 -3.13599 0.00499 -0.00391 3.13683 3.13427 -0.00817 3.13755 -0.00213 0.00038 -3.13930 -3.13610 0.00669 0.00140 -3.13900 -0.00157 3.14135 3.13815 -0.00212 -0.00202 3.14124 3.13837 -0.00155 0.00096 -3.14099 3.14122 -0.00073 0.00084 -3.14040 3.14075 -0.00049 -0.00002 0.00013 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 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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 -0.00018 0.00059 0.00023 0.00010 0.00006 0.00013 -0.00001 0.00000 -0.00004 -0.00005 -0.00008 -0.00005 0.00004 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00007 -0.00009 -0.00002 0.00005 0.00004 0.00001 -0.00004 -0.00001 0.00002 0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00052 -0.00006 -0.00018 -0.00010 0.00003 0.00001 -0.00004 0.00029 -0.00001 -0.00004 -0.00019 -0.00015 0.00011 0.00011 -0.00009 -0.00002 0.00002 0.00002 -0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00005 -0.00003 -0.00001 -0.00006 -0.00008 0.00013 -0.00012 0.00004 0.00008 -0.00003 0.00002 0.00001 -0.00016 -0.00004 0.00003 0.00005 0.00002 0.00010 0.00007 -0.00011 0.00004 -0.00002 -0.00007 0.00009 -0.00003 0.00001 0.00002 0.00047 0.00054 0.00043 -0.00007 -0.00007 -0.00062 -0.00056 0.00084 0.00090 0.00223 0.00229 0.00217 0.00078 0.00083 0.00071 -0.00004 0.00002 -0.00009 -0.00024 -0.00018 -0.00028 -0.00004 -0.00008 0.00016 0.00011 0.00002 0.00013 -0.00017 -0.00006 -0.00015 -0.00034 -0.00022 -0.00040 0.00014 0.00019 0.00020 0.00025 0.00004 0.00022 0.00008 0.00027 0.00000 -0.00005 -0.00012 -0.00017 0.00003 0.00007 0.00003 0.00008 -0.00002 -0.00005 -0.00002 -0.00005 0.00001 -0.00001 -0.00003 -0.00005 -0.00003 0.00001 0.00000 0.00004 -0.00006 -0.00004 -0.00005 -0.00002 0.00007 0.00005 0.00003 0.00000 -0.00001 0.00027 -0.00009 0.00000 -0.00005 -0.00006 -0.00003 0.00002 0.00005 0.00006 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00009 -0.00004 0.00007 -0.00007 0.00004 -0.00003 0.00002 0.00001 -0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00007 -0.00005 0.00004 0.00000 -0.00002 -0.00002 0.00003 -0.00013 0.00002 0.00001 0.00005 0.00009 -0.00005 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00005 0.00004 0.00002 -0.00009 -0.00009 0.00018 -0.00009 0.00008 0.00001 -0.00011 0.00011 0.00000 -0.00006 0.00003 0.00007 -0.00005 0.00001 -0.00001 -0.00004 0.00009 -0.00005 -0.00004 0.00004 0.00000 0.00010 -0.00010 0.00000 0.00026 0.00025 0.00029 -0.00031 -0.00031 -0.00096 -0.00011 -0.00083 0.00002 0.00055 0.00063 0.00058 0.00042 0.00050 0.00045 -0.00027 -0.00029 -0.00025 -0.00027 -0.00030 -0.00026 0.00015 0.00024 0.00016 0.00025 -0.00017 -0.00022 -0.00018 -0.00023 0.00045 0.00025 -0.00038 -0.00058 -0.00045 -0.00039 0.00037 0.00043 0.00012 0.00032 0.00003 0.00023 -0.00009 -0.00015 -0.00004 -0.00010 0.00002 -0.00004 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00019 0.00086 0.00014 0.00009 0.00001 0.00007 -0.00004 0.00002 0.00000 0.00000 -0.00008 -0.00001 0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00016 -0.00013 0.00005 -0.00002 0.00008 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00045 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00015 0.00001 -0.00003 -0.00013 -0.00006 0.00006 0.00007 -0.00010 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00007 -0.00001 0.00000 0.00000 -0.00014 -0.00017 0.00031 -0.00021 0.00012 0.00009 -0.00014 0.00013 0.00001 -0.00022 -0.00001 0.00011 0.00001 0.00004 0.00008 0.00003 -0.00002 -0.00001 -0.00006 -0.00003 0.00008 0.00006 -0.00008 0.00002 0.00073 0.00079 0.00073 -0.00038 -0.00037 -0.00158 -0.00066 0.00000 0.00092 0.00279 0.00292 0.00275 0.00120 0.00133 0.00116 -0.00031 -0.00027 -0.00034 -0.00051 -0.00048 -0.00054 0.00012 0.00016 0.00031 0.00036 -0.00015 -0.00009 -0.00035 -0.00029 0.00030 -0.00009 -0.00060 -0.00098 -0.00032 -0.00020 0.00056 0.00068 0.00016 0.00055 0.00012 0.00050 -0.00009 -0.00021 -0.00015 -0.00027 0.00005 0.00003 0.00005 0.00003 -0.00004 -0.00006 -0.00004 -0.00006 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00002 -0.00002 0.00004 -0.00010 -0.00005 -0.00006 -0.00001 0.00011 0.00006 0.00005 0.00000 3.63364 3.47004 2.63533 2.75865 1.92355 2.84431 2.67846 2.68677 2.08442 2.08380 2.69657 2.70147 2.66268 2.07344 2.65296 2.07286 2.06787 2.07434 2.67809 2.68454 2.67278 2.06751 2.66578 2.07143 2.09651 2.08345 2.09625 2.66942 2.07149 2.67568 2.07109 2.06979 1.79152 2.16124 2.05467 2.06711 2.11611 2.11198 2.05506 1.91349 1.85860 1.86466 1.95459 1.95176 1.91624 2.12634 2.09311 2.06373 2.12478 2.08046 2.07794 2.11840 2.08258 2.08220 2.09839 2.09879 2.08600 2.10597 2.08453 2.09269 2.16633 2.03279 2.08406 2.09378 2.11248 2.07693 2.09801 2.09179 2.09339 1.95493 1.90699 1.95255 1.88241 1.88230 1.88196 2.10689 2.08057 2.09572 2.10290 2.08285 2.09743 2.08073 2.10154 2.10091 3.09812 0.98021 -1.06693 0.06114 -3.08476 -0.00669 3.13805 -3.12883 0.01591 -1.05925 3.13926 1.05664 2.06277 -0.02191 -2.10453 1.61593 -2.60820 -0.44890 -1.51644 0.54262 2.70192 -3.14043 -0.00141 -0.00777 3.13125 3.14086 0.00274 0.00818 -3.12994 -3.13722 0.00460 0.00127 -3.14008 3.13771 -0.00292 -0.00085 -3.14148 0.00316 -3.13867 -3.13587 0.00549 -0.00400 3.13663 3.13412 -0.00844 3.13760 -0.00210 0.00043 -3.13927 -3.13614 0.00662 0.00136 -3.13906 -0.00155 3.14133 3.13818 -0.00212 -0.00206 3.14126 3.13836 -0.00151 0.00086 -3.14104 3.14116 -0.00074 0.00094 -3.14034 3.14080 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000019 0.004609 0.000989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.022583e-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 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 4 10 5 13 23 4 6 7 17 18 8 9 8 19 9 20 21 22 11 12 14 24 15 25 26 27 28 16 29 16 30 31 1.9229 1.8358 1.3945 1.4598 1.0179 1.5051 1.4174 1.4218 1.103 1.1027 1.427 1.4296 1.409 1.0972 1.4039 1.0969 1.0943 1.0977 1.4173 1.4207 1.4143 1.0941 1.4106 1.0962 1.1094 1.1025 1.1093 1.4126 1.0962 1.4159 1.096 1.0953 -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 = -0.0001|-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 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 4 5 5 13 4 4 6 1 1 1 3 3 17 2 2 8 3 3 8 3 3 9 5 5 6 5 5 7 1 1 11 10 10 14 10 10 15 2 2 2 26 26 27 11 11 16 12 12 16 14 14 15 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 13 23 23 6 7 7 3 17 18 17 18 18 8 9 9 8 19 19 9 20 20 6 21 21 7 22 22 11 12 12 14 24 24 15 25 25 26 27 28 27 28 28 16 29 29 16 30 30 15 31 31 102.6721 123.8302 117.726 118.4362 121.2432 121.0082 117.7465 109.6261 106.4895 106.8384 111.9974 111.8308 109.7887 121.8259 119.9321 118.2418 121.7409 119.2002 119.0588 121.3759 119.3223 119.3016 120.2295 120.2476 119.5229 120.6636 119.4345 119.9019 124.1298 116.4801 119.3897 119.9768 121.0289 118.9942 120.2149 119.8435 119.9415 112.0216 109.263 111.8665 107.8535 107.846 107.8237 120.7145 119.209 120.0765 120.4906 119.3402 120.1691 119.2135 120.4144 120.3721 -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 = 0.0|-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 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 10 10 10 4 4 13 13 23 23 5 5 5 23 23 23 6 6 6 7 7 7 4 4 7 7 4 4 6 6 2 2 9 9 2 2 8 8 3 3 19 19 3 3 20 20 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 11 11 29 29 12 12 30 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 10 10 5 5 5 5 13 13 13 13 13 13 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 17 18 11 12 8 9 8 9 26 27 28 26 27 28 1 17 18 1 17 18 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 5 21 5 21 5 22 5 22 14 24 14 24 15 25 15 25 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 177.4679 56.1167 -61.1722 3.5246 -176.7222 -0.2929 179.8351 -179.269 0.8589 -60.8501 179.6993 60.3832 118.1193 -1.3313 -120.6474 92.6032 -149.4233 -25.7008 -86.8565 31.117 154.8395 -179.94 -0.0899 -0.4633 179.3869 179.9667 0.1621 0.4886 -179.3159 -179.7669 0.2688 0.1073 -179.857 179.7956 -0.156 -0.0811 -180.0326 0.1715 -179.864 -179.6789 0.2857 -0.224 179.7273 179.5806 -0.4681 179.7684 -0.1221 0.022 -179.8685 -179.6854 0.3831 0.0801 -179.8514 -0.0901 179.9858 179.8027 -0.1214 -0.1158 179.9797 179.8156 -0.0889 0.0551 -179.9654 179.9785 -0.042 0.048 -179.9316 179.9517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.22149999999988 AuxInfo=1/0/N:13,16,14,15,11,12,6,7,8,9,4,3,5,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:31SNC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s2;s3;s3;s5s6;s5s7;s1;s10;s10;s2;s11;s12;s14s15;s4;s4;s6;s7;s8;s9;s2;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435498 0.000000 2.616328 4.231479 0.000000 1.827531 5.721472 1.490487 0.000000 5.059803 1.418535 2.816767 4.307254 0.000000 3.397968 3.737703 1.403964 2.513255 2.426697 0.000000 3.395761 3.707292 1.406106 2.513968 2.430055 2.422480 0.000000 4.565757 2.477263 2.433238 3.797197 1.410829 1.393109 2.803406 0.000000 4.560387 2.432093 2.431099 3.794464 1.416085 2.800184 1.390452 2.440890 0.000000 1.758492 8.149653 4.120320 2.870030 6.754714 4.928007 4.904640 6.203104 6.180895 0.000000 2.790816 8.786499 4.575407 3.114276 7.368858 5.412675 5.418836 6.769272 6.771033 1.394490 0.000000 2.669743 9.045613 5.257213 4.162858 7.697549 5.992883 5.934903 7.181542 7.129242 1.401898 2.434395 0.000000 7.178549 1.482625 5.153233 6.613371 2.493328 4.318647 4.910907 2.931907 3.756679 8.906882 9.606295 9.728540 0.000000 4.070096 10.186095 5.975462 4.509167 8.768800 6.791959 6.784070 8.156265 8.146486 2.410978 1.400976 2.800766 10.997397 0.000000 3.985460 10.405174 6.506151 5.281335 9.041368 7.256569 7.197541 8.495698 8.441419 2.413767 2.803031 1.396101 11.099454 2.421437 0.000000 4.542133 10.922361 6.812191 5.424812 9.519579 7.603496 7.566291 8.927839 8.892582 2.787272 2.427474 2.425732 11.679691 1.396823 1.400927 0.000000 2.446686 6.211636 2.168932 1.106320 4.839034 3.399602 2.692838 4.566636 4.060913 3.066866 3.024179 4.380900 7.265568 4.328056 5.357388 5.338896 0.000000 2.446722 6.225387 2.168555 1.106247 4.838147 2.691831 3.401255 4.062810 4.564791 3.092369 3.015439 4.436113 6.983644 4.336519 5.413469 5.376210 1.780927 0.000000 3.487143 4.620489 2.164001 2.723481 3.412142 1.090672 3.412769 2.148785 3.890829 4.804468 5.204925 5.856873 4.964751 6.518342 7.043351 7.331277 3.727592 2.491936 0.000000 3.481911 4.577412 2.165640 2.723294 3.416911 3.412238 1.090659 3.894041 2.148177 4.760178 5.214840 5.749287 5.864879 6.502208 6.933149 7.260891 2.493003 3.728684 4.316084 0.000000 5.350098 2.734080 3.412063 4.660203 2.174621 2.147867 3.889508 1.086162 3.431041 6.942469 7.503451 7.876736 2.622066 8.862345 9.174686 9.616775 5.502952 4.749276 2.462627 4.980144 0.000000 5.346127 2.654384 3.412480 4.660693 2.176865 3.886765 2.147768 3.428853 1.086601 6.912121 7.511671 7.796581 4.077828 8.851974 9.090292 9.564050 4.751752 5.504300 4.977414 2.465903 4.336257 0.000000 6.818786 1.021624 4.742176 6.209666 2.061567 4.481796 3.949187 3.333032 2.567465 8.534191 9.225595 9.365332 2.092660 10.613429 10.730488 11.299328 6.595984 6.841824 5.438574 4.646031 3.698550 2.369141 0.000000 2.998185 8.348507 4.125887 2.640730 6.938817 4.964181 5.008070 6.329315 6.361137 2.171426 1.086880 3.426952 9.212067 2.151623 3.889776 3.405155 2.423715 2.357224 4.768511 4.848156 7.068512 7.124498 8.833597 0.000000 2.778394 8.809342 5.365307 4.520897 7.529581 6.019591 5.942124 7.075487 7.005507 2.172661 3.423739 1.090216 9.419861 3.890976 2.157926 3.412666 4.862760 4.929477 5.950896 5.809193 7.741774 7.632019 9.073085 4.332962 0.000000 6.917316 2.176039 5.223963 6.628084 2.822868 4.351299 5.079302 3.062042 4.036986 8.652623 9.476937 9.344928 1.102247 10.844463 10.725525 11.412247 7.375798 7.024863 4.916529 6.034241 2.703337 4.422403 2.632123 9.198247 8.936624 0.000000 8.217067 2.118480 6.162723 7.639430 3.404624 5.391631 5.786835 4.003474 4.527036 9.954585 10.657865 10.761814 1.102450 12.052544 12.139727 12.734605 8.234596 8.035134 6.053178 6.672607 3.685215 4.631857 2.338675 10.251803 10.425343 1.790081 0.000000 7.304924 2.127605 5.195114 6.593917 2.820082 4.161427 5.195542 2.809230 4.201382 8.973917 9.568451 9.870588 1.104946 10.948728 11.208005 11.700951 7.296139 6.791629 4.629149 6.219132 2.182120 4.696529 2.971027 9.104565 9.644774 1.787709 1.775083 0.000000 4.946555 10.794098 6.563089 5.072715 9.379736 7.371134 7.379256 8.750270 8.754227 3.397513 2.157831 3.889648 11.635963 1.088881 3.409020 2.158309 4.773397 4.764255 7.064193 7.077850 9.443802 9.456114 11.250236 2.469260 4.979857 11.558627 12.686221 11.525184 0.000000 4.824785 11.162711 7.409218 6.261760 9.832285 8.123392 8.048643 9.310022 9.240806 3.402598 3.892066 2.155741 11.810226 3.407741 1.089037 2.160916 6.367601 6.434618 7.912665 7.773969 9.963231 9.852960 11.449147 4.978792 2.481659 11.362637 12.836428 11.963414 4.307868 0.000000 5.629394 12.006272 7.880803 6.474207 10.601796 8.666853 8.626595 10.000606 9.962166 3.874992 3.413182 3.409810 12.763514 2.158837 2.160588 1.087719 6.338289 6.377253 8.362537 8.286573 10.676208 10.617784 12.381110 4.300894 4.308264 12.492501 13.820318 12.772308 2.487819 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74104 1.22735 0.97778 1.00748 1.07541 0.85643 1.79085 1.80787 1.79831 0.21167 0.20939 0.21086 0.60910 0.82146 0.70035 0.30929 0.82806 0.56754 1.15924 0.83107 0.82489 0.77472 0.96312 0.99788 1.11443 0.15912 0.18530 0.38007 1.17429 0.81398 0.74647 0.38131 0.88132 0.90096 0.83852 -0.17829 -0.14369 0.11590 1.17424 0.81410 0.71453 0.85679 0.88678 0.93774 0.86670 0.13208 0.31717 0.18349 1.17443 0.81406 0.76914 0.32786 0.82570 0.91812 0.82322 -0.09977 -0.08640 0.10984 1.17438 0.81399 0.75258 0.54482 0.92121 0.90324 0.79780 0.07903 0.19402 0.20224 1.17438 0.81402 0.75432 0.52642 0.92227 0.89915 0.80123 0.07731 0.14967 0.23862 1.17428 0.81409 0.74703 0.50900 0.92269 0.89128 0.83939 0.08573 0.12287 0.24092 1.17430 0.81409 0.74650 0.52563 0.92190 0.89929 0.82613 0.13013 0.15603 0.21823 1.17435 0.81398 0.74993 0.61460 0.87552 0.83566 0.91271 -0.03034 0.19141 0.05204 1.17431 0.81410 0.74929 0.51146 0.92833 0.82467 0.89195 -0.06544 0.20908 0.13299 1.17434 0.81411 0.75210 0.51270 0.92098 0.82016 0.89366 0.00527 0.20623 0.16119 1.17426 0.81442 0.73304 0.70105 0.90891 0.91040 0.86547 0.20005 0.18878 0.15776 1.17439 0.81410 0.75529 0.51978 0.92300 0.80105 0.89402 0.01222 0.21174 0.15058 1.17440 0.81414 0.75788 0.50038 0.92560 0.79971 0.89073 0.01794 0.20534 0.13012 1.17437 0.81418 0.75434 0.50331 0.94088 0.80928 0.87810 0.15635 0.17824 0.03681 0.50921 0.21633 0.50982 0.21981 0.51893 0.24449 0.51889 0.24343 0.52004 0.24622 0.51992 0.25500 0.50434 0.22013 0.52193 0.22868 0.51711 0.23668 0.51343 0.26069 0.51280 0.26049 0.51311 0.25361 0.51977 0.25212 0.51939 0.25006 0.51953 0.24945 2.2530 -0.1034 -0.0028 2.2553 -79.1882 -98.6526 -100.6230 -4.5620 -8.2631 0.5727 13.6331 -5.8313 -7.8017 -4.5620 -8.2631 0.5727 80.9522 7.7130 -8.3102 28.4285 -26.3029 -50.9867 -18.3386 -3.3408 -0.3537 -28.9490 -7046.9239 -425.1352 -523.1342 -238.5260 -273.3274 -117.7706 -27.1564 -34.1639 3.6608 -1412.4087 -1453.4078 -150.1425 33.8770 -2.6587 -30.3227 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 0 214.22149999999988 AuxInfo=1/0/N:13,16,14,15,11,12,6,7,8,9,4,3,5,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:31SNC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s2;s3;s3;s5s6;s5s7;s1;s10;s10;s2;s11;s12;s14s15;s4;s4;s6;s7;s8;s9;s2;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.668040 0.000000 2.811990 4.267555 0.000000 1.922941 5.772636 1.505107 0.000000 5.338567 1.394481 2.873242 4.378346 0.000000 3.643950 3.744009 1.417403 2.547036 2.458901 0.000000 3.582956 3.729688 1.421769 2.547857 2.462026 2.430406 0.000000 4.839796 2.465698 2.468922 3.849046 1.427007 1.408996 2.821221 0.000000 4.787681 2.444918 2.463885 3.842754 1.429560 2.813159 1.403878 2.451655 0.000000 1.835809 8.390394 4.278654 2.935427 7.026002 5.149964 5.073586 6.465295 6.398168 0.000000 2.880705 8.894725 4.633344 3.134044 7.501658 5.516852 5.485117 6.895304 6.863613 1.417267 0.000000 2.777459 9.435114 5.504036 4.273033 8.112592 6.324388 6.204723 7.581021 7.475100 1.420663 2.450127 0.000000 7.580191 1.459765 5.235104 6.710709 2.518348 4.368330 4.979681 2.959705 3.813017 9.306054 9.808117 10.337912 0.000000 4.181057 10.303645 6.039371 4.536502 8.910216 6.903441 6.857144 8.291304 8.246505 2.451966 1.414350 2.821160 11.213645 0.000000 4.109672 10.769105 6.725983 5.382117 9.425811 7.559369 7.441299 8.864818 8.757950 2.454624 2.826117 1.410627 11.675085 2.439800 0.000000 4.677247 11.170341 6.962263 5.499239 9.789668 7.818914 7.732467 9.187605 9.107756 2.844013 2.456969 2.453893 12.082815 1.412592 1.415922 0.000000 2.473551 6.265874 2.173868 1.103028 4.899635 3.418964 2.724559 4.604798 4.104069 3.029425 2.947135 4.376530 7.332593 4.254497 5.340300 5.300496 0.000000 2.478327 6.271370 2.171556 1.102699 4.897646 2.702800 3.435202 4.094744 4.609167 3.081465 2.982967 4.450445 7.036741 4.306035 5.421224 5.372513 1.804490 0.000000 3.717918 4.627565 2.174941 2.753087 3.447122 1.097218 3.427397 2.165857 3.910353 5.022769 5.318151 6.174692 5.009921 6.639857 7.338556 7.548981 3.743867 2.488779 0.000000 3.610173 4.606459 2.179943 2.754605 3.450705 3.427213 1.096916 3.918102 2.163655 4.881979 5.259491 5.953813 5.940959 6.553980 7.119808 7.388474 2.530747 3.770947 4.337903 0.000000 5.629407 2.724158 3.451421 4.714885 2.192490 2.168470 3.915379 1.094280 3.450802 7.220175 7.641999 8.300970 2.631232 9.011659 9.571724 9.898105 5.544411 4.780189 2.481166 5.012270 0.000000 5.562203 2.676743 3.454332 4.717762 2.188813 3.910842 2.170777 3.448193 1.097697 7.126945 7.605255 8.142273 4.136173 8.952811 9.409584 9.780764 4.806639 5.562775 5.008041 2.487952 4.363548 0.000000 7.155656 1.017892 4.816171 6.299219 2.073993 4.531590 4.001018 3.366601 2.603427 8.870292 9.390588 9.885449 2.140587 10.789653 11.218793 11.638181 6.663998 6.910360 5.492045 4.698723 3.732563 2.394472 0.000000 3.067001 8.337105 4.091788 2.612216 6.947363 4.959572 4.981335 6.331686 6.342665 2.191865 1.094089 3.450526 9.239055 2.167384 3.919995 3.438526 2.322618 2.311562 4.780752 4.821423 7.079464 7.110575 8.847715 0.000000 2.869518 9.312462 5.676949 4.656358 8.055522 6.431798 6.286443 7.579372 7.450225 2.183981 3.444071 1.096166 10.193792 3.917318 2.176004 3.445393 4.886883 4.962514 6.337122 6.070745 8.275864 8.077846 9.737436 4.360883 0.000000 7.385055 2.139221 5.325995 6.743947 2.876229 4.332402 5.245694 2.984887 4.212753 9.140745 9.750977 10.080479 1.109438 11.151159 11.436189 11.933225 7.490973 7.032902 4.837376 6.245542 2.460817 4.657535 2.880710 9.271459 9.856857 0.000000 8.565081 2.099609 6.225850 7.719062 3.405218 5.440403 5.819942 4.036283 4.541785 10.311384 10.831904 11.321802 1.102514 12.240815 12.671706 13.102306 8.286242 8.091895 6.110024 6.704846 3.727948 4.634571 2.312893 10.262796 11.142206 1.787847 0.000000 7.800616 2.137210 5.314237 6.731880 2.870825 4.319715 5.239719 2.973104 4.209804 9.434591 9.798771 10.549190 1.109297 11.179989 11.837648 12.133807 7.353782 6.906125 4.824933 6.242988 2.447044 4.658286 2.891163 9.142805 10.504236 1.793240 1.787394 0.000000 5.051358 10.813824 6.562145 5.068979 9.423605 7.403089 7.382914 8.790548 8.767468 3.440028 2.171442 3.917308 11.712184 1.096180 3.436587 2.179233 4.680630 4.718618 7.112237 7.075182 9.493554 9.469959 11.304265 2.479611 5.013471 11.716955 12.740856 11.593468 0.000000 4.945537 11.593564 7.660092 6.374808 10.278402 8.468139 8.329737 9.736784 9.610315 3.443119 3.922055 2.169355 12.489664 3.436484 1.095974 2.183056 6.361538 6.449502 8.245569 7.989784 10.424678 10.228188 12.025288 5.015965 2.494769 12.196563 13.470424 12.703596 4.348057 0.000000 5.772235 12.248696 8.025154 6.548457 10.864962 8.875712 8.787283 10.253552 10.170735 3.939303 3.449797 3.446678 13.159774 2.182112 2.184663 1.095290 6.300200 6.374577 8.575020 8.411071 10.951696 10.828451 12.713005 4.340344 4.350048 13.014578 14.182683 13.189441 2.516443 2.520503 0.000000 2.0368370 0.1494632 0.1482239 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= 188 188 188 188 188 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 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= 8515 NPrTT= 42575 LenC2= 7155 LenP2D= 22868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -994.088627235466 -994.182266387729 -0.093639152263 -994.370242388265 -0.187976000535 -994.365778644268 0.004463743997 -994.384490978623 -0.018712334355 -994.386020211241 -0.001529232618 -994.386046671593 -0.000026460352 -994.386052163884 -0.000005492291 -994.386187006234 -0.000134842351 -994.386186585732 0.000000420502 -994.386187227584 -0.000000641851 -994.386187331287 -0.000000103703 -994.386187339689 -0.000000008402 -994.386187340215 -0.000000000527 -994.386187340225 -0.000000000009 -994.386187340199 0.000000000025 -994.386187340 16 9.908803080940e+02 -4.466764175469e+03 1.413743104009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.86387722e-01 -4.06986743e-02 -1.11234207e-03 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 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 0.015770574 -0.012353272 -0.024875102 -0.002316088 0.004267031 -0.018472098 0.001298189 0.006306090 0.009576245 -0.003123745 0.009627216 0.018316700 0.018313458 -0.006014589 0.006771815 -0.004457953 0.003197867 -0.000754489 -0.003685054 -0.004463370 0.002243105 0.006621548 0.002465688 -0.004139228 0.001631474 -0.000417209 -0.000834861 -0.002270197 -0.000429323 -0.000531365 -0.003698237 0.005001819 0.009010539 -0.007010696 -0.003942955 -0.006866712 0.003798883 0.003134629 0.011182434 -0.002247244 0.004215004 0.007430057 -0.004431345 -0.004021396 -0.007184763 -0.012001955 0.000596728 0.001041452 0.000539670 -0.001677901 -0.001898761 0.000947625 -0.000503605 -0.002348301 -0.002476751 0.003033490 -0.000759478 -0.002650721 -0.002384175 0.001863380 0.002603822 0.003477818 -0.002514781 0.004504545 -0.005123848 0.001938586 -0.000366752 -0.002493370 0.004767663 0.003571041 0.001860719 0.003270075 0.002619919 -0.001509132 -0.002449094 -0.003319975 -0.001270951 -0.004604381 0.000436213 -0.000524076 0.000442076 0.001018202 -0.000502819 -0.000558737 -0.001926094 0.002237831 0.003856877 -0.002406216 -0.002051813 -0.003449504 -0.005286134 0.000261877 0.000530651 0.024875102 0.006145870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.399801575564 -994.399819604142 -0.000018028578 -994.399819320872 0.000000283270 -994.399819704632 -0.000000383760 -994.399819711721 -0.000000007089 -994.399819714678 -0.000000002958 -994.399819714691 -0.000000000013 -994.399819714715 -0.000000000023 -994.399819715 8 9.901114959006e+02 -4.422834518035e+03 1.392300005743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74107 1.22730 0.97850 1.00737 1.07739 0.88132 1.78888 1.80702 1.79866 0.21230 0.20993 0.21126 0.57858 0.80474 0.69761 0.32280 0.83849 0.63144 1.15903 0.83132 0.80892 0.72322 0.95078 1.01496 1.16503 0.13319 0.21723 0.41202 1.17432 0.81404 0.74578 0.39338 0.87478 0.89063 0.83797 -0.19014 -0.14706 0.11136 1.17433 0.81411 0.71501 0.86464 0.87479 0.92230 0.84688 0.13789 0.29040 0.20567 1.17444 0.81411 0.76879 0.31711 0.83032 0.91169 0.81792 -0.07189 -0.11308 0.10119 1.17441 0.81401 0.75270 0.56016 0.91747 0.89497 0.79067 0.08647 0.19088 0.21042 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0.51640 0.26036 0.51600 0.25827 0.51589 0.25662 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 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 0.185324 -0.415701 0.494922 -0.846028 0.449393 -0.392160 -0.358330 -0.362976 -0.409941 -0.165030 -0.171140 -0.247109 -0.636732 -0.253125 -0.214596 -0.242716 0.269099 0.266742 0.229586 0.233261 0.234267 0.212641 0.295975 0.245592 0.239845 0.231259 0.220960 0.230255 0.223241 0.225732 0.227489 0.00000 1.41071863e+00 1.25830823e-01 3.76569780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5857 0.3198 0.9571 3.7250 -68.5992 -99.6881 -102.3108 -2.9265 -3.0835 -0.2778 21.6002 -9.4887 -12.1115 -2.9265 -3.0835 -0.2778 164.7282 18.4209 10.5223 28.6498 -16.3886 -13.0865 -12.3078 2.0481 5.5476 -34.7299 -6976.7742 -459.5233 -483.3232 -215.6249 -89.9123 -146.9313 -30.6668 -29.5087 -0.9624 -1520.3477 -1545.5767 -144.8453 24.3645 6.2964 -36.8403 0 -994.3998197 9.028E-9 4.059E-5 16.0592152,-7.0546264,-9.0045888,-2.1758028,-2.2924856,-0.2065192 C01 [X(C14H15N1S1)] 1.4107186 0.1258308 0.3765698 @ 0.000149665 -0.000029241 -0.000046970 0.000026422 -0.000007606 0.000057615 0.000004136 0.000008891 -0.000016024 -0.000025416 0.000004489 -0.000002118 -0.000053680 -0.000003774 -0.000083218 -0.000024269 -0.000006833 0.000012744 0.000003873 0.000007217 0.000017084 0.000032405 -0.000013496 0.000004269 0.000009107 -0.000008406 0.000014617 -0.000265668 0.000058690 0.000099728 0.000101561 -0.000014641 -0.000029785 0.000094311 -0.000015070 -0.000021993 0.000014187 0.000014907 -0.000005842 -0.000027250 -0.000000595 -0.000010700 -0.000039191 0.000015031 0.000011022 0.000020054 -0.000012989 -0.000011594 -0.000001150 -0.000003927 -0.000000271 -0.000009586 0.000000619 0.000002017 0.000002176 -0.000002507 -0.000000865 -0.000000708 0.000003816 -0.000000938 -0.000006920 0.000001110 0.000014908 -0.000001709 0.000009247 0.000005816 -0.000001017 0.000004708 -0.000007874 0.000004925 0.000002273 -0.000003052 -0.000010256 0.000003357 0.000005654 -0.000007219 -0.000006838 0.000005278 0.000001864 -0.000004075 -0.000005334 0.000004096 -0.000008960 -0.000002562 -0.000001197 0.000001743 -0.000004084 0.000004014 -0.000000979 -0.000000620 0.000002442 0.000003838 0.000003095 214.22149999999988 AuxInfo=1/0/N:13,16,14,15,11,12,6,7,8,9,4,3,5,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:31SNC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s2;s3;s3;s5s6;s5s7;s1;s10;s10;s2;s11;s12;s14s15;s4;s4;s6;s7;s8;s9;s2;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259419 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H15NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.22149999999988 0 1 AuxInfo=1/0/N:13,16,14,15,11,12,6,7,8,9,4,3,5,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:31SNC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s2;s3;s3;s5s6;s5s7;s1;s10;s10;s2;s11;s12;s14s15;s4;s4;s6;s7;s8;s9;s2;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-630.inp" -scrdir="/scratch/" chk=000259419-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 000259419 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 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 31.9720718 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 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 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| 0.000255 0.000060 0.087188 0.030992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.898116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.0232183289 198 456 198 61 61 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 0 214.22149999999988 AuxInfo=1/0/N:13,16,14,15,11,12,6,7,8,9,4,3,5,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:31SNC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s2;s3;s3;s5s6;s5s7;s1;s10;s10;s2;s11;s12;s14s15;s4;s4;s6;s7;s8;s9;s2;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.668040 0.000000 2.811990 4.267555 0.000000 1.922941 5.772636 1.505108 0.000000 5.338567 1.394481 2.873241 4.378346 0.000000 3.643950 3.744009 1.417402 2.547035 2.458901 0.000000 3.582957 3.729688 1.421769 2.547857 2.462026 2.430405 0.000000 4.839796 2.465698 2.468921 3.849046 1.427006 1.408996 2.821220 0.000000 4.787681 2.444917 2.463885 3.842754 1.429560 2.813159 1.403878 2.451655 0.000000 1.835809 8.390394 4.278655 2.935427 7.026002 5.149963 5.073586 6.465294 6.398168 0.000000 2.880705 8.894725 4.633345 3.134045 7.501659 5.516852 5.485118 6.895304 6.863614 1.417267 0.000000 2.777459 9.435114 5.504037 4.273034 8.112593 6.324388 6.204724 7.581021 7.475101 1.420663 2.450128 0.000000 7.580191 1.459765 5.235104 6.710708 2.518348 4.368330 4.979681 2.959705 3.813017 9.306054 9.808117 10.337912 0.000000 4.181056 10.303645 6.039371 4.536502 8.910215 6.903440 6.857144 8.291303 8.246505 2.451965 1.414349 2.821160 11.213644 0.000000 4.109671 10.769105 6.725984 5.382118 9.425811 7.559368 7.441299 8.864818 8.757950 2.454624 2.826117 1.410627 11.675085 2.439802 0.000000 4.677246 11.170340 6.962263 5.499239 9.789668 7.818913 7.732466 9.187604 9.107755 2.844012 2.456968 2.453892 12.082815 1.412592 1.415923 0.000000 2.473550 6.265874 2.173869 1.103028 4.899635 3.418964 2.724560 4.604797 4.104069 3.029425 2.947136 4.376530 7.332592 4.254497 5.340300 5.300495 0.000000 2.478327 6.271370 2.171556 1.102699 4.897646 2.702799 3.435202 4.094743 4.609167 3.081465 2.982967 4.450445 7.036741 4.306034 5.421224 5.372513 1.804489 0.000000 3.717919 4.627565 2.174941 2.753087 3.447122 1.097218 3.427397 2.165857 3.910353 5.022769 5.318152 6.174693 5.009920 6.639857 7.338557 7.548981 3.743867 2.488779 0.000000 3.610173 4.606459 2.179943 2.754605 3.450705 3.427213 1.096915 3.918101 2.163655 4.881979 5.259492 5.953814 5.940959 6.553980 7.119808 7.388473 2.530748 3.770947 4.337903 0.000000 5.629408 2.724157 3.451421 4.714885 2.192490 2.168471 3.915379 1.094280 3.450802 7.220176 7.642000 8.300971 2.631232 9.011659 9.571724 9.898105 5.544412 4.780189 2.481166 5.012270 0.000000 5.562204 2.676744 3.454333 4.717763 2.188813 3.910843 2.170777 3.448193 1.097698 7.126946 7.605256 8.142274 4.136173 8.952811 9.409585 9.780764 4.806640 5.562775 5.008041 2.487952 4.363548 0.000000 7.155657 1.017893 4.816172 6.299219 2.073993 4.531591 4.001019 3.366602 2.603427 8.870292 9.390589 9.885449 2.140588 10.789653 11.218793 11.638181 6.663999 6.910360 5.492046 4.698723 3.732564 2.394471 0.000000 3.067001 8.337105 4.091789 2.612216 6.947364 4.959572 4.981336 6.331686 6.342665 2.191864 1.094089 3.450527 9.239054 2.167384 3.919995 3.438525 2.322618 2.311563 4.780753 4.821424 7.079465 7.110576 8.847716 0.000000 2.869518 9.312462 5.676949 4.656358 8.055522 6.431797 6.286443 7.579371 7.450225 2.183981 3.444071 1.096166 10.193791 3.917319 2.176004 3.445393 4.886882 4.962514 6.337122 6.070745 8.275865 8.077846 9.737437 4.360883 0.000000 7.385055 2.139221 5.325994 6.743947 2.876229 4.332403 5.245694 2.984888 4.212753 9.140745 9.750977 10.080479 1.109438 11.151159 11.436189 11.933225 7.490973 7.032902 4.837376 6.245542 2.460817 4.657536 2.880711 9.271460 9.856857 0.000000 8.565081 2.099609 6.225850 7.719062 3.405218 5.440403 5.819942 4.036283 4.541785 10.311384 10.831904 11.321803 1.102514 12.240815 12.671706 13.102305 8.286243 8.091895 6.110023 6.704845 3.727948 4.634571 2.312893 10.262796 11.142205 1.787847 0.000000 7.800616 2.137210 5.314236 6.731880 2.870825 4.319715 5.239719 2.973105 4.209803 9.434590 9.798771 10.549190 1.109296 11.179988 11.837647 12.133807 7.353782 6.906125 4.824933 6.242987 2.447043 4.658285 2.891163 9.142805 10.504235 1.793240 1.787394 0.000000 5.051357 10.813824 6.562145 5.068979 9.423605 7.403089 7.382914 8.790547 8.767468 3.440027 2.171441 3.917308 11.712183 1.096179 3.436587 2.179233 4.680630 4.718618 7.112237 7.075182 9.493554 9.469959 11.304265 2.479611 5.013471 11.716955 12.740856 11.593468 0.000000 4.945538 11.593565 7.660093 6.374808 10.278402 8.468139 8.329737 9.736784 9.610316 3.443120 3.922055 2.169355 12.489664 3.436485 1.095974 2.183056 6.361538 6.449503 8.245570 7.989784 10.424679 10.228189 12.025289 5.015965 2.494770 12.196564 13.470424 12.703597 4.348056 0.000000 5.772235 12.248696 8.025155 6.548458 10.864963 8.875712 8.787283 10.253552 10.170735 3.939303 3.449797 3.446678 13.159774 2.182113 2.184664 1.095291 6.300201 6.374577 8.575020 8.411072 10.951697 10.828452 12.713006 4.340345 4.350048 13.014578 14.182683 13.189441 2.516443 2.520503 0.000000 C14H15NS 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 0 214.22149999999988 AuxInfo=1/0/N:13,16,14,15,11,12,6,7,8,9,4,3,5,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:31SNC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s2;s3;s3;s5s6;s5s7;s1;s10;s10;s2;s11;s12;s14s15;s4;s4;s6;s7;s8;s9;s2;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0368370 0.1494632 0.1482239 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= 8515 NPrTT= 42575 LenC2= 7155 LenP2D= 22868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -994.115529462339 -994.193572482730 -0.078043020391 -994.379098011103 -0.185525528373 -994.377027294608 0.002070716494 -994.396988247633 -0.019960953025 -994.399848849555 -0.002860601922 -994.399891048389 -0.000042198834 -994.399901150261 -0.000010101872 -994.399814232102 0.000086918159 -994.399813853841 0.000000378262 -994.399814576050 -0.000000722210 -994.399814728340 -0.000000152290 -994.399814753778 -0.000000025438 -994.399814754094 -0.000000000316 -994.399814754212 -0.000000000118 -994.399814754217 -0.000000000005 -994.399814754 16 9.901114907584e+02 -4.422834578064e+03 1.392300054223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024051. 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= 19701 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= 8.71D-15 1.04D-09 XBig12= 6.62D+02 1.51D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 1.18D+02 2.45D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 4.99D-01 7.42D-02. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 1.63D-04 1.13D-03. 62 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 3.21D-08 2.78D-05. 10 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 3.28D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 8.12D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.464 -9.911 130.330 -1.839 -2.163 118.159 523.844 -27.897 261.390 0.227 -7.110 225.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1513.700S 2018-02-21T03:20:40.000+01:00 -88.07555 -14.01604 -9.94697 -9.93356 -9.93111 -9.92635 -9.90416 -9.90294 -9.90252 -9.90212 -9.90125 -9.90109 -9.90082 -9.89832 -9.89782 -9.89581 -7.67655 -5.69992 -5.69479 -5.68585 -0.85633 -0.77635 -0.76719 -0.71954 -0.68718 -0.67178 -0.67055 -0.65020 -0.61922 -0.58324 -0.55019 -0.54126 -0.52542 -0.51268 -0.48186 -0.45618 -0.44670 -0.41815 -0.40072 -0.40013 -0.39800 -0.39604 -0.38900 -0.37234 -0.36944 -0.36754 -0.35203 -0.35073 -0.32827 -0.32347 -0.31671 -0.30878 -0.29822 -0.29349 -0.27272 -0.25062 -0.24444 -0.22137 -0.22063 -0.17374 -0.16580 -0.03352 -0.03335 -0.02905 -0.02557 0.01495 0.04693 0.05331 0.08806 0.09592 0.09668 0.10371 0.12020 0.12320 0.12864 0.13721 0.14135 0.14443 0.14681 0.15996 0.16384 0.16448 0.16779 0.17310 0.18694 0.19720 0.21525 0.21603 0.23183 0.23398 0.24337 0.24740 0.26089 0.27022 0.28130 0.28944 0.29130 0.29645 0.31056 0.31379 0.31738 0.32531 0.34028 0.34324 0.34381 0.35198 0.36079 0.36517 0.37145 0.37427 0.38287 0.39053 0.39307 0.40454 0.40940 0.41268 0.41370 0.41911 0.42669 0.43062 0.43553 0.43693 0.43955 0.45306 0.45431 0.47433 0.48767 0.50298 0.51810 0.52754 0.54787 0.55373 0.59484 0.59549 0.61085 0.62270 0.63230 0.63541 0.65245 0.65469 0.67187 0.68340 0.71194 0.72727 0.75951 0.77339 0.79911 0.82232 0.83743 0.87825 0.88188 0.92268 0.93400 0.94043 0.95450 0.97654 0.98099 0.99365 1.01134 1.03278 1.04041 1.04547 1.06087 1.07921 1.09481 1.11536 1.12773 1.13400 1.17743 1.18788 1.28309 1.29307 1.30892 1.33343 1.33890 1.46910 1.48265 1.49900 5.14974 5.17302 5.28459 7.46541 22.28388 22.33058 22.53745 22.54002 22.55282 22.55868 22.58021 22.61533 22.64502 22.67304 22.68602 22.71243 22.77848 22.79168 31.52561 191.72104 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 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 0.185265 -0.415626 0.495013 -0.846121 0.449302 -0.392270 -0.358342 -0.362985 -0.409924 -0.164828 -0.171214 -0.247122 -0.636732 -0.253150 -0.214615 -0.242731 0.269115 0.266759 0.229594 0.233283 0.234269 0.212637 0.295970 0.245586 0.239863 0.231270 0.220957 0.230264 0.223261 0.225746 0.227505 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 S N C C C C C C C C C C C C C C 0.185265 -0.119656 0.495013 -0.310246 0.449302 -0.162675 -0.125059 -0.128716 -0.197287 -0.164828 0.074373 -0.007259 0.045759 -0.029889 0.011131 -0.015226 0.00000 1.41533574e+00 3.52299199e-01 1.45459135e-01 3.24463773e+02 -9.91092873e+00 1.30329685e+02 -1.83897964e+00 -2.16283796e+00 1.18158807e+02 -5.4559 -0.0020 -0.0017 -0.0014 4.5616 8.0793 11.4172 32.1457 39.9996 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 10.7893 31.7057 39.9848 59.4553 93.6153 121.4428 151.7276 178.2867 186.4764 208.0840 276.2089 333.4992 340.6497 359.9767 402.1536 403.3610 412.5468 440.5867 469.7895 515.0132 539.2005 612.0455 635.4450 646.7453 674.4911 692.8646 732.8207 740.9303 756.4287 812.4267 819.3962 831.1021 833.4858 892.3245 901.1403 941.1981 953.9580 965.6184 983.3914 985.3730 997.9528 1019.8192 1071.5456 1073.0087 1081.5039 1096.4906 1124.2015 1139.0980 1167.0625 1171.6325 1191.3565 1192.5963 1228.1070 1239.5599 1297.1646 1311.3875 1325.9411 1374.0977 1376.4667 1424.7566 1427.9549 1449.1386 1458.8061 1466.0465 1466.8714 1475.0415 1502.5049 1532.9913 1581.2206 1583.0079 1594.5345 1636.1787 2942.4610 3004.4329 3014.6696 3090.6852 3092.7099 3109.9712 3121.5371 3122.5290 3129.3167 3137.1287 3143.2880 3156.4287 3159.2439 3167.3408 3591.8868 4.7333 4.3725 4.6983 4.4735 3.9686 4.9835 1.6754 4.6913 1.8540 2.9225 4.5948 2.3016 1.7060 2.3473 3.1687 6.1093 2.9586 5.0536 3.1810 2.7180 3.9844 6.3570 6.6791 4.5820 6.7414 2.1509 3.6562 1.5548 3.8446 1.2576 3.4089 2.2761 1.2632 1.3959 1.4345 1.3811 1.3573 1.3767 6.2639 1.3033 2.9192 3.2548 2.3652 2.5635 1.6151 1.4093 1.2779 1.1648 1.5293 1.0499 1.1273 1.1330 1.5678 1.7615 1.5734 1.3448 1.7183 6.3565 3.4461 3.3009 2.2540 1.2378 1.2764 1.0428 1.6506 1.7185 1.0905 3.1892 5.9917 4.9137 5.9416 6.4291 1.0378 1.1011 1.0565 1.1091 1.0956 1.0870 1.0891 1.0845 1.0879 1.0964 1.0935 1.0948 1.0943 1.1002 1.0774 0.0003 0.0026 0.0044 0.0093 0.0205 0.0433 0.0227 0.0879 0.0380 0.0746 0.2065 0.1508 0.1166 0.1792 0.3019 0.5856 0.2967 0.5780 0.4136 0.4247 0.6825 1.4030 1.5890 1.1292 1.8070 0.6084 1.1568 0.5029 1.2961 0.4891 1.3485 0.9263 0.5170 0.6549 0.6863 0.7208 0.7277 0.7563 3.5690 0.7456 1.7129 1.9944 1.6001 1.7390 1.1130 0.9983 0.9515 0.8905 1.2272 0.8491 0.9427 0.9494 1.3932 1.5947 1.5599 1.3626 1.7799 7.0713 3.8469 3.9479 2.7078 1.5315 1.6004 1.3206 2.0925 2.2029 1.4505 4.4159 8.8264 7.2548 8.9007 10.1405 5.2938 5.8558 5.6570 6.2419 6.1741 6.1945 6.2527 6.2298 6.2766 6.3575 6.3656 6.4263 6.4352 6.5031 8.1901 0.4867 0.3376 1.6109 0.2801 3.9162 1.2111 4.3690 0.0430 0.6516 1.4515 3.3801 7.6659 40.9781 63.3781 0.2841 0.8310 0.1587 9.0276 12.1609 12.0665 25.4182 1.5017 2.3475 42.5574 24.3860 33.3922 3.6323 80.0831 3.1722 0.2473 19.1588 57.8977 0.7142 2.4947 0.3037 0.1717 0.0346 0.1164 1.2190 0.0583 0.0245 36.5859 10.8071 47.9509 8.9141 5.2970 1.7707 2.5707 11.4645 0.3782 10.6262 48.2242 2.2096 52.6085 16.2449 2.4850 48.3372 5.5895 58.8858 3.4334 7.2866 4.1246 36.0238 12.9600 38.8231 4.4474 29.1037 247.2762 8.2016 5.1198 85.3205 272.5180 116.8116 52.9864 20.5310 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