Gaussian 09 GINC-KIMIK2070 CBGUSER 000190687 EM64L-G09RevD.01 18-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 326.56189999999987 0 1 AuxInfo=1/0/N:14,18,19,16,17,12,11,13,10,8,15,7,9,2,3,1,5,6,4/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:28ClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s7s8;s8;s7;s8;s2s11s12;s4;s3s10;s10;s15;s16;s17s18;s11;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25948.inp" -scrdir="/scratch/" chk=000190687.chk nprocshared=4 mem=3GB #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 000190687 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 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 4 7 7 8 8 8 10 10 11 11 12 12 14 14 14 15 16 16 17 17 18 18 19 9 13 15 5 6 7 14 9 11 9 10 12 15 16 13 20 13 21 22 23 24 17 18 25 19 26 19 27 28 1.7222 1.7183 1.7248 1.4453 1.4521 1.7627 1.7475 1.3923 1.3987 1.4099 1.4752 1.4018 1.4033 1.4047 1.3971 1.1016 1.3982 1.0942 1.1004 1.1017 1.0977 1.396 1.3971 1.092 1.3978 1.0903 1.3996 1.0902 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 9 9 9 10 1 1 7 8 8 15 7 7 13 8 8 13 2 2 11 4 4 4 22 22 23 3 3 10 10 10 18 15 15 19 16 16 19 17 17 18 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 14 7 14 14 9 11 11 10 12 12 7 8 8 15 16 16 13 20 20 13 21 21 11 12 12 22 23 24 23 24 24 10 17 17 18 25 25 19 26 26 19 27 27 18 28 28 119.6927 108.2664 109.0549 106.7835 108.6052 103.1811 123.9224 116.7567 119.2935 120.9756 118.8771 120.1473 120.8627 117.4884 121.6476 120.9186 120.7083 118.3728 119.2743 120.4208 120.3024 119.1189 120.3015 120.5796 119.191 119.0249 121.7841 113.2328 112.3007 113.9365 105.0255 106.5546 105.0299 119.2435 118.8142 121.9422 120.2376 119.6708 120.0916 118.8423 120.4298 120.7279 120.4096 119.7031 119.8871 120.195 119.7664 120.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 14 14 5 5 5 6 6 6 7 7 7 4 4 11 11 4 4 9 9 10 10 12 12 9 9 12 12 9 9 10 10 8 8 16 16 8 8 15 15 7 7 20 20 8 8 21 21 3 3 10 10 10 10 25 25 15 15 26 26 16 16 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 11 9 11 9 11 22 23 24 22 23 24 22 23 24 1 8 1 8 13 20 13 20 1 7 1 7 15 16 15 16 13 21 13 21 3 17 3 17 18 25 18 25 2 12 2 12 2 11 2 11 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28 42.6128 -135.4642 172.733 -5.3441 -72.8803 109.0427 -45.773 72.9777 -167.7654 -177.7812 -59.0305 60.2264 69.1545 -172.0948 -52.8379 2.0306 -178.3919 -179.9383 -0.3608 178.9077 -0.5171 0.7373 -178.6876 -0.6136 179.7952 179.3616 -0.2295 120.0027 -60.1925 -59.9722 119.8326 0.4302 -179.6101 -179.5944 0.3653 -0.0742 -179.964 -179.8835 0.2267 -179.8478 0.2094 -0.038 -179.9809 179.5735 -0.5433 -1.0009 178.8823 179.8346 -0.0488 -0.125 179.9917 179.8768 -0.1611 -0.233 179.7292 -0.1388 -179.9974 179.8038 -0.0548 0.0498 -179.9823 -179.9122 0.0557 0.1333 -179.8345 179.9917 0.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 53723 LenC2= 9335 LenP2D= 28690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00810 0.00946 0.01653 0.01746 0.01807 0.01939 0.02057 0.02074 0.02084 0.02098 0.02106 0.02110 0.02114 0.02116 0.02121 0.02130 0.02166 0.02169 0.02716 0.02837 0.06625 0.06981 0.08370 0.09102 0.12559 0.13207 0.15261 0.15932 0.15986 0.16000 0.16001 0.16001 0.16007 0.16077 0.17132 0.19400 0.21557 0.22021 0.22638 0.23770 0.24289 0.24821 0.24949 0.25007 0.25161 0.25339 0.25927 0.26165 0.28636 0.29205 0.29985 0.33206 0.33510 0.33654 0.33693 0.33736 0.34117 0.34489 0.34634 0.34790 0.34823 0.35002 0.35383 0.41678 0.41900 0.42061 0.42537 0.45225 0.45360 0.45833 0.45856 0.45985 0.46366 0.47630 0.49430 0.55258 0.96232 RFO step: Lambda=-9.34037868D-08. 1 2 0.00152701 0.00000098 0.00000061 0.00000008 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 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 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 3.43875 3.42932 3.45593 3.07495 3.09398 3.66030 3.61323 2.65394 2.65137 2.68521 2.82579 2.68394 2.67697 2.68722 2.65772 2.07244 2.65558 2.06586 2.07417 2.07710 2.07571 2.66182 2.66355 2.06910 2.66881 2.06644 2.67172 2.06832 2.06900 2.10534 1.92353 1.90166 1.81574 1.86300 1.83554 2.17062 1.97240 2.13807 2.14326 2.05660 2.08272 2.09945 2.08789 2.09512 2.14890 2.08799 2.04567 2.04537 2.08350 2.15426 2.10623 2.07824 2.09870 2.07958 2.07869 2.12488 1.86967 1.82075 1.85876 1.96560 1.97819 1.95793 2.09897 2.04804 2.13593 2.11840 2.06900 2.09577 2.07967 2.09225 2.11125 2.09334 2.09043 2.09941 2.09333 2.08609 2.10376 0.85193 -2.22151 3.13241 0.05896 -1.19514 2.01460 -0.94383 1.14369 -3.06577 3.03994 -1.15572 0.91801 1.11805 -3.07762 -1.00389 0.11878 -3.06385 -3.09719 0.00336 3.08360 -0.04671 0.00870 -3.12161 -0.08840 3.09396 3.09117 -0.00965 2.08004 -1.10058 -1.10008 2.00248 0.00393 3.14115 -3.10104 0.03618 -0.06459 3.10143 3.11514 -0.00202 -3.10024 0.03589 0.00460 3.14073 3.13661 -0.01457 -0.01676 3.11524 3.14047 0.00847 0.00330 -3.12870 -3.12069 0.01608 -0.00285 3.13392 -0.00229 3.13728 -3.13834 0.00123 0.00525 -3.13962 -3.13147 0.00685 -0.00275 -3.14103 3.14088 0.00260 -0.00007 -0.00004 -0.00008 0.00002 -0.00003 0.00011 0.00005 0.00001 -0.00001 0.00005 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00004 -0.00021 0.00010 0.00000 0.00087 0.00042 -0.00005 0.00004 0.00015 -0.00003 0.00000 0.00006 0.00003 0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00003 -0.00001 0.00006 0.00000 -0.00001 0.00003 0.00001 0.00008 0.00006 -0.00002 -0.00010 0.00013 -0.00021 0.00017 -0.00031 0.00017 -0.00004 -0.00003 0.00007 0.00006 0.00007 -0.00012 -0.00010 0.00006 0.00003 -0.00006 0.00018 -0.00011 0.00011 0.00002 -0.00012 0.00003 0.00002 -0.00006 -0.00030 -0.00003 -0.00014 0.00014 0.00011 0.00017 -0.00006 0.00011 -0.00005 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00007 -0.00006 0.00001 0.00008 -0.00008 0.00052 0.00019 0.00060 0.00026 0.00063 0.00029 -0.00111 -0.00111 -0.00100 -0.00130 -0.00130 -0.00119 -0.00116 -0.00116 -0.00104 -0.00104 -0.00066 -0.00069 -0.00031 0.00039 0.00008 0.00005 -0.00025 0.00072 0.00034 0.00057 0.00020 -0.00088 -0.00095 -0.00073 -0.00081 0.00016 -0.00002 0.00002 -0.00016 0.00016 0.00004 0.00023 0.00010 -0.00005 -0.00009 -0.00012 -0.00016 0.00039 0.00031 0.00071 0.00063 -0.00050 -0.00042 -0.00032 -0.00024 -0.00016 -0.00013 -0.00003 -0.00001 0.00007 -0.00010 0.00010 -0.00006 -0.00003 0.00003 -0.00005 0.00001 0.00001 -0.00005 0.00017 0.00012 -0.00010 -0.00009 -0.00012 -0.00007 -0.00012 0.00018 0.00003 0.00001 -0.00006 0.00000 0.00007 -0.00007 0.00004 -0.00007 0.00002 0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00005 0.00008 -0.00005 0.00002 0.00002 -0.00002 -0.00006 0.00002 0.00004 -0.00005 0.00007 -0.00002 0.00005 0.00002 -0.00008 -0.00003 -0.00001 0.00005 0.00002 -0.00007 0.00005 -0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00004 0.00006 -0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00007 0.00000 -0.00007 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00005 0.00006 -0.00016 -0.00024 -0.00015 -0.00023 -0.00013 -0.00020 -0.00028 -0.00031 -0.00032 -0.00020 -0.00023 -0.00023 -0.00023 -0.00026 -0.00026 -0.00005 -0.00021 0.00003 -0.00013 0.00017 0.00000 0.00011 -0.00006 0.00001 0.00017 -0.00003 0.00013 -0.00067 -0.00051 -0.00063 -0.00046 -0.00011 0.00007 -0.00015 0.00003 -0.00009 0.00021 -0.00025 0.00005 -0.00007 -0.00009 0.00009 0.00007 -0.00028 -0.00009 -0.00010 0.00009 0.00029 0.00010 0.00011 -0.00009 0.00022 0.00017 -0.00007 -0.00012 -0.00020 0.00007 -0.00018 0.00009 -0.00005 -0.00003 0.00000 0.00002 0.00018 0.00016 -0.00009 -0.00011 -0.00034 -0.00012 -0.00033 0.00002 -0.00012 0.00106 0.00046 -0.00004 -0.00002 0.00015 0.00005 -0.00007 0.00010 -0.00003 0.00004 -0.00002 0.00007 0.00001 0.00001 0.00000 0.00001 0.00003 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00014 -0.00007 -0.00007 0.00015 -0.00023 0.00011 -0.00029 0.00021 -0.00009 0.00004 0.00006 0.00011 0.00010 -0.00020 -0.00013 0.00005 0.00008 -0.00004 0.00011 -0.00006 0.00009 0.00000 -0.00009 0.00007 0.00003 -0.00010 -0.00024 -0.00004 -0.00015 0.00009 0.00011 0.00018 0.00001 0.00011 -0.00012 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00006 -0.00002 0.00005 -0.00002 0.00001 0.00002 -0.00003 0.00036 -0.00005 0.00045 0.00003 0.00050 0.00009 -0.00139 -0.00142 -0.00131 -0.00150 -0.00153 -0.00142 -0.00138 -0.00141 -0.00130 -0.00109 -0.00087 -0.00066 -0.00044 0.00056 0.00009 0.00016 -0.00032 0.00073 0.00051 0.00054 0.00033 -0.00155 -0.00146 -0.00136 -0.00127 0.00004 0.00005 -0.00013 -0.00013 0.00008 0.00024 -0.00001 0.00015 -0.00012 -0.00017 -0.00003 -0.00009 0.00010 0.00022 0.00060 0.00072 -0.00021 -0.00032 -0.00021 -0.00033 0.00006 0.00004 -0.00010 -0.00012 -0.00013 -0.00003 -0.00008 0.00002 -0.00007 0.00000 -0.00005 0.00003 0.00019 0.00011 0.00008 0.00001 3.43842 3.42920 3.45560 3.07497 3.09386 3.66136 3.61369 2.65390 2.65135 2.68537 2.82583 2.68387 2.67706 2.68719 2.65776 2.07242 2.65565 2.06587 2.07418 2.07710 2.07572 2.66186 2.66358 2.06910 2.66882 2.06646 2.67173 2.06834 2.06901 2.10537 1.92367 1.90159 1.81567 1.86315 1.83531 2.17073 1.97211 2.13827 2.14316 2.05664 2.08277 2.09956 2.08798 2.09492 2.14877 2.08804 2.04575 2.04533 2.08360 2.15420 2.10633 2.07824 2.09861 2.07965 2.07871 2.12478 1.86943 1.82071 1.85862 1.96569 1.97830 1.95810 2.09898 2.04815 2.13581 2.11840 2.06900 2.09577 2.07974 2.09224 2.11120 2.09332 2.09047 2.09939 2.09334 2.08611 2.10373 0.85230 -2.22156 3.13285 0.05899 -1.19464 2.01468 -0.94523 1.14226 -3.06708 3.03845 -1.15725 0.91659 1.11666 -3.07903 -1.00519 0.11769 -3.06472 -3.09785 0.00292 3.08416 -0.04662 0.00886 -3.12192 -0.08767 3.09447 3.09171 -0.00933 2.07849 -1.10204 -1.10144 2.00122 0.00397 3.14120 -3.10118 0.03605 -0.06452 3.10167 3.11513 -0.00187 -3.10036 0.03572 0.00456 3.14064 3.13672 -0.01435 -0.01616 3.11596 3.14027 0.00815 0.00309 -3.12903 -3.12063 0.01612 -0.00295 3.13379 -0.00242 3.13725 -3.13842 0.00125 0.00517 -3.13962 -3.13152 0.00687 -0.00257 -3.14092 3.14096 0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000018 0.005983 0.001527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334076e-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 1 2 3 4 4 4 4 7 7 8 8 8 10 10 11 11 12 12 14 14 14 15 16 16 17 17 18 18 19 9 13 15 5 6 7 14 9 11 9 10 12 15 16 13 20 13 21 22 23 24 17 18 25 19 26 19 27 28 1.8197 1.8147 1.8288 1.6272 1.6373 1.9369 1.912 1.4044 1.403 1.421 1.4953 1.4203 1.4166 1.422 1.4064 1.0967 1.4053 1.0932 1.0976 1.0992 1.0984 1.4086 1.4095 1.0949 1.4123 1.0935 1.4138 1.0945 1.0949 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 5 6 6 7 4 4 9 9 9 10 1 1 7 8 8 15 7 7 13 8 8 13 2 2 11 4 4 4 22 22 23 3 3 10 10 10 18 15 15 19 16 16 19 17 17 18 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 14 7 14 14 9 11 11 10 12 12 7 8 8 15 16 16 13 20 20 13 21 21 11 12 12 22 23 24 23 24 24 10 17 17 18 25 25 19 26 26 19 27 27 18 28 28 120.627 110.2099 108.9573 104.0342 106.7421 105.1687 124.3674 113.0104 122.5023 122.7996 117.8343 119.3308 120.2899 119.6272 120.0414 123.123 119.6328 117.2085 117.191 119.3756 123.43 120.6783 119.0744 120.2468 119.1509 119.1001 121.7468 107.1243 104.3215 106.4994 112.6206 113.3417 112.1809 120.2622 117.3439 122.3798 121.3755 118.545 120.0788 119.1563 119.8773 120.9658 119.9398 119.7725 120.2876 119.9391 119.5239 120.5367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 14 14 5 5 5 6 6 6 7 7 7 4 4 11 11 4 4 9 9 10 10 12 12 9 9 12 12 9 9 10 10 8 8 16 16 8 8 15 15 7 7 20 20 8 8 21 21 3 3 10 10 10 10 25 25 15 15 26 26 16 16 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 11 9 11 9 11 22 23 24 22 23 24 22 23 24 1 8 1 8 13 20 13 20 1 7 1 7 15 16 15 16 13 21 13 21 3 17 3 17 18 25 18 25 2 12 2 12 2 11 2 11 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 48.8122 -127.2834 179.4738 3.3781 -68.4765 115.4279 -54.0776 65.5286 -175.6557 174.1759 -66.2179 52.5978 64.0594 -176.3344 -57.5187 6.8057 -175.5458 -177.456 0.1924 176.6775 -2.676 0.4987 -178.8548 -5.0651 177.2708 177.1111 -0.553 119.1775 -63.0587 -63.0299 114.7339 0.2251 179.9747 -177.6767 2.0728 -3.701 177.6986 178.4846 -0.1158 -177.6307 2.0565 0.2635 179.9507 179.7147 -0.835 -0.9604 178.49 179.9359 0.4853 0.1893 -179.2613 -178.8024 0.9213 -0.1633 179.5603 -0.1314 179.7527 -179.8138 0.0702 0.3006 -179.8872 -179.42 0.3922 -0.1576 -179.9679 179.9589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.56189999999987 AuxInfo=1/0/N:14,18,19,16,17,12,11,13,10,8,15,7,9,2,3,1,5,6,4/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:28ClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s7s8;s8;s7;s8;s2s11s12;s4;s3s10;s10;s15;s16;s17s18;s11;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203083 0.000000 4.790627 5.077405 0.000000 3.259901 5.374592 6.451630 0.000000 2.994946 6.375812 7.092544 1.445320 0.000000 4.663926 5.190123 7.310935 1.452149 2.505391 0.000000 2.713781 3.989957 4.904982 1.762662 2.606330 2.587265 0.000000 2.682441 3.991054 3.013445 4.098489 4.492176 5.023795 2.446700 0.000000 1.722219 4.481373 4.033714 2.790092 3.136982 3.899980 1.392292 1.409924 0.000000 2.975781 5.181251 2.703561 5.298449 5.448713 6.371366 3.796202 1.475216 2.511002 0.000000 4.005293 2.691827 4.966212 2.698726 3.739426 2.817898 1.398675 2.816498 2.408402 4.291687 0.000000 3.986965 2.690522 3.107763 4.578502 5.233567 5.144213 2.817723 1.401751 2.421094 2.493643 2.442309 0.000000 4.484870 1.718260 4.167760 4.008222 4.909786 4.209208 2.412310 2.414037 2.763118 3.769035 1.397099 1.398250 0.000000 3.497524 6.226698 6.366178 1.747493 2.606112 2.604170 2.750542 4.691040 3.421266 5.718706 3.691897 5.293546 4.864977 0.000000 3.985977 5.658520 1.724845 6.321554 6.617473 7.371268 4.800605 2.504574 3.592164 1.403297 5.160130 3.141590 4.463321 6.460272 0.000000 3.084502 6.194465 4.000126 5.766462 5.560830 6.920608 4.478746 2.503166 3.159798 1.404687 5.147659 3.574121 4.766456 6.339935 2.411605 0.000000 4.858153 6.954543 2.691634 7.535062 7.680978 8.660747 6.093167 3.796394 4.805998 2.447624 6.529149 4.466076 5.822456 7.612347 1.395984 2.809851 0.000000 4.137684 7.392819 4.500063 7.068684 6.781954 8.274569 5.835035 3.783658 4.481359 2.429305 6.512938 4.771895 6.051645 7.506366 2.775234 1.397082 2.425064 0.000000 4.913504 7.724196 3.987935 7.854848 7.745241 9.055036 6.524214 4.288139 5.160108 2.812940 7.104626 5.134508 6.497396 8.074658 2.405286 2.427014 1.397840 1.399638 0.000000 4.888049 2.844520 5.926471 2.819958 3.992397 2.355449 2.174921 3.917953 3.411860 5.393108 1.101636 3.436696 2.172240 3.850134 6.238944 6.221164 7.615938 7.596069 8.206030 0.000000 4.852602 2.844366 2.891689 5.672320 6.300569 6.195938 3.911926 2.170279 3.419284 2.714996 3.431601 1.094249 2.170080 6.343493 3.014099 3.782785 4.199017 4.773046 4.945537 4.335245 0.000000 2.885250 6.725539 6.027483 2.404536 2.828859 3.562757 3.067147 4.522154 3.275095 5.305430 4.218773 5.366386 5.222285 1.100430 5.979041 5.843559 7.008801 6.889114 7.411284 4.609509 6.373688 0.000000 4.384835 7.131581 7.425279 2.393465 3.007657 2.898320 3.747269 5.778417 4.477352 6.784982 4.612787 6.369147 5.858859 1.101726 7.527949 7.336822 8.645123 8.475619 9.069836 4.587076 7.425355 1.747386 0.000000 4.047197 5.818751 5.978850 2.411501 3.557079 2.929952 2.933391 4.719405 3.655389 5.801446 3.554188 5.121335 4.612354 1.097734 6.363555 6.634514 7.569991 7.796915 8.211293 3.652590 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22401 0.97490 1.00871 1.09451 0.92238 1.80307 1.78410 1.80155 0.22647 0.22826 0.22710 0.93692 0.69288 0.91115 0.87887 0.53984 0.92164 0.74382 1.22404 0.97449 1.00964 1.09048 0.92461 1.80292 1.78413 1.80182 0.22673 0.22818 0.22748 0.93205 0.69402 0.91073 0.92514 0.53705 0.94376 0.74381 1.22404 0.97453 1.00941 1.08857 0.92579 1.80171 1.79849 1.78881 0.22689 0.22749 0.22797 0.91588 0.87103 0.75161 0.89821 0.86868 0.64408 0.74088 1.22761 0.97445 1.00675 1.14825 0.40711 1.80009 1.80052 1.80026 0.20806 0.20763 0.20802 0.75121 0.76097 0.75391 0.37211 0.34480 0.36504 1.13254 0.85906 0.95591 1.03090 1.21856 1.12867 1.06477 0.45162 0.38343 0.33315 1.13252 0.85908 0.95498 1.02399 1.03368 1.14255 1.23860 0.32546 0.39409 0.47395 1.17420 0.81377 0.73646 0.54762 0.89945 0.91651 0.85965 -0.10125 0.01165 0.23720 1.17429 0.81377 0.75373 0.37082 0.91160 0.91623 0.79744 -0.20233 -0.28081 0.21811 1.17431 0.81369 0.73443 0.75740 0.94703 0.81502 0.84552 0.10329 0.01844 0.24294 1.17427 0.81380 0.74931 0.39016 0.89339 0.83834 0.90453 -0.12535 0.16818 -0.21236 1.17434 0.81394 0.74890 0.57515 0.96647 0.89808 0.76170 0.13385 -0.02971 0.19016 1.17437 0.81388 0.75390 0.55082 0.93038 0.92972 0.76241 0.10731 0.12435 0.20650 1.17434 0.81394 0.74991 0.62279 0.95788 0.81287 0.83754 -0.01100 -0.06476 0.24654 1.17407 0.81425 0.72634 0.77210 0.98043 0.93941 0.87938 0.24221 0.18995 0.11447 1.17435 0.81376 0.74529 0.69450 0.94456 0.83547 0.82105 0.12409 0.21147 0.01789 1.17438 0.81396 0.75558 0.53755 0.92957 0.78309 0.90743 0.08182 0.19872 0.16229 1.17435 0.81404 0.75260 0.50893 0.90203 0.80351 0.92568 0.04914 0.17862 0.12337 1.17437 0.81413 0.75491 0.51465 0.90939 0.79758 0.91852 -0.00006 0.22448 0.12543 1.17440 0.81413 0.75744 0.52628 0.93750 0.78575 0.89332 0.14396 0.19788 -0.01158 0.49828 0.18232 0.50957 0.19497 0.49639 0.22333 0.49739 0.19652 0.49928 0.22768 0.51551 0.21233 0.51326 0.22718 0.51697 0.24205 0.51691 0.24139 -4.9349 -0.5683 2.6102 5.6115 -140.7066 -138.9942 -137.8574 1.2406 16.2907 -6.9794 -1.5205 0.1919 1.3286 1.2406 16.2907 -6.9794 -238.4614 -57.7196 -48.0772 -17.5860 -44.3215 31.5935 -33.8770 -20.4373 0.0724 -35.0164 -5857.3906 -2562.5051 -944.8885 113.7726 277.9248 11.5837 -305.4183 173.1886 -269.4276 -1354.8469 -1101.4696 -600.2905 -143.5311 111.0048 48.6627 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 0 326.56189999999987 AuxInfo=1/0/N:14,18,19,16,17,12,11,13,10,8,15,7,9,2,3,1,5,6,4/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:28ClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s7s8;s8;s7;s8;s2s11s12;s4;s3s10;s10;s15;s16;s17s18;s11;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434276 0.000000 4.926560 5.384808 0.000000 3.420914 5.557916 6.772553 0.000000 3.369793 6.650303 7.604246 1.627195 0.000000 4.983175 5.257245 7.625481 1.637263 2.835996 0.000000 2.803866 4.076613 5.055741 1.936950 2.928682 2.823206 0.000000 2.808377 4.117672 3.173563 4.276630 4.822463 5.254180 2.447357 0.000000 1.819710 4.615817 4.171131 2.965685 3.490066 4.162458 1.404405 1.420954 0.000000 3.149845 5.291323 2.821772 5.522663 5.824589 6.657309 3.836593 1.495343 2.560703 0.000000 4.128748 2.785251 5.193773 2.800881 3.959299 2.898925 1.403044 2.870058 2.461393 4.364153 0.000000 4.117064 2.783610 3.341948 4.717653 5.503319 5.280773 2.787503 1.420281 2.433295 2.516734 2.456128 0.000000 4.619768 1.814721 4.408055 4.129475 5.145239 4.290629 2.397892 2.455332 2.801156 3.813710 1.406404 1.405271 0.000000 3.590568 6.651789 6.778440 1.912040 2.885331 2.853086 3.057092 4.999213 3.689560 6.058824 4.004288 5.618199 5.200865 0.000000 4.134408 5.821088 1.828799 6.592827 7.049124 7.679349 4.881297 2.560820 3.667735 1.416589 5.285423 3.224954 4.566390 6.853613 0.000000 3.334476 6.255474 4.125411 5.992250 5.907035 7.242826 4.528487 2.522090 3.229040 1.422017 5.201225 3.566214 4.777794 6.677379 2.423006 0.000000 5.042912 7.092545 2.773999 7.832475 8.129966 9.002648 6.192032 3.858615 4.901979 2.475475 6.657471 4.539232 5.916331 8.036155 1.408577 2.822114 0.000000 4.401027 7.452918 4.632084 7.327447 7.150631 8.628175 5.912235 3.826928 4.575765 2.468979 6.587137 4.784814 6.078628 7.884013 2.804140 1.409488 2.446711 0.000000 5.152690 7.819573 4.097559 8.151877 8.171799 9.422610 6.625689 4.349903 5.268837 2.855495 7.214626 5.181475 6.561563 8.496841 2.432477 2.444310 1.412272 1.413814 0.000000 4.965805 2.971073 6.163251 2.822754 4.094194 2.287788 2.163521 3.966027 3.441816 5.460066 1.096689 3.466259 2.209108 4.088506 6.366858 6.261877 7.746037 7.656656 8.309672 0.000000 4.980121 2.910052 3.133950 5.809600 6.560549 6.317440 3.880680 2.172857 3.425069 2.706808 3.442252 1.093206 2.172000 6.674066 3.071244 3.734504 4.238425 4.739797 4.947447 4.370249 0.000000 2.847991 7.046807 6.378210 2.469114 3.035342 3.762686 3.224659 4.721227 3.419863 5.558565 4.401507 5.582290 5.440262 1.097606 6.306529 6.092249 7.381189 7.196185 7.778640 4.726168 6.602091 0.000000 4.452267 7.502563 7.872281 2.429766 3.082630 3.049219 3.980336 6.039708 4.691436 7.094546 4.853720 6.641540 6.134684 1.099154 7.924498 7.625067 9.081161 8.818024 9.485273 4.759617 7.710897 1.827822 0.000000 4.110629 6.223146 6.411381 2.460766 3.779775 2.971173 3.153855 5.008139 3.874524 6.135249 3.814673 5.434052 4.924828 1.098421 6.774845 6.959319 8.019417 8.176434 8.650598 3.837329 6.439927 1.834842 1.823810 0.000000 3.138437 6.247788 4.990544 5.504478 5.201873 6.754024 4.224966 2.706063 3.069281 2.170021 4.960351 3.730739 4.728111 6.410588 3.414538 1.094919 3.917027 2.175421 3.437507 5.949013 4.080114 5.886468 7.277925 6.821271 0.000000 5.928281 7.664963 2.874096 8.676155 9.071756 9.805806 7.026036 4.730849 5.784100 3.457373 7.423915 5.275951 6.622182 8.738055 2.171276 3.915490 1.093514 3.444243 2.186205 8.492651 4.870338 8.078771 9.792557 8.629453 5.010381 0.000000 4.947655 8.257130 5.726562 7.864501 7.473830 9.199432 6.594371 4.693065 5.298022 3.455064 7.321256 5.655457 6.886526 8.501084 3.898624 2.171794 3.440443 1.094510 2.181213 8.357344 5.636977 7.789327 9.368451 8.900566 2.501741 4.353980 0.000000 6.105025 8.840899 4.945639 9.197157 9.151273 10.496674 7.708674 5.444700 6.342349 3.950346 8.308593 6.247388 7.635635 9.494131 3.424028 3.439857 2.171910 2.184169 1.094868 9.403387 5.946640 8.729102 10.464777 9.665079 4.347139 2.514503 2.522114 0.000000 0.3439833 0.1830623 0.1395922 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= 229 229 230 230 230 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 53723 LenC2= 9209 LenP2D= 28058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.04D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2427.44050669502 -2427.40462925846 0.035877436561 -2427.87266799987 -0.468038741417 -2427.89844001773 -0.025772017861 -2428.02966942290 -0.131229405166 -2428.03491873775 -0.005249314852 -2428.03595581844 -0.001037080689 -2428.03612690573 -0.000171087289 -2428.03615342992 -0.000026524186 -2428.03615507618 -0.000001646260 -2428.03627568395 -0.000120607778 -2428.03627844699 -0.000002763033 -2428.03627761032 0.000000836671 -2428.03627865078 -0.000001040464 -2428.03627866346 -0.000000012682 -2428.03627866401 -0.000000000544 -2428.03627866411 -0.000000000103 -2428.03627866414 -0.000000000030 -2428.03627866417 -0.000000000034 -2428.03627866 19 2.422362340313e+03 -9.718774879367e+03 2.878487935357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194286 IEndB= 194286 NGot= 402653184 MDV= 402533379 LenX= 402533379 LenY= 402475338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94154246e+00 -2.23582938e-01 1.02692230e+00 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 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008896344 -0.047666806 -0.003425067 0.010095441 0.044853708 0.007160352 0.010571449 0.018717453 0.043602893 -0.069553244 0.004099946 0.092551143 -0.030659834 -0.119559922 -0.149890760 0.152116489 0.105989082 0.001193958 -0.034275763 0.039193647 0.008904188 0.000014722 0.001821464 -0.001900157 -0.001288415 0.022321154 0.001031634 0.002311706 0.002034480 -0.001893088 0.011887746 0.004909291 0.001393261 0.000335743 0.002403054 -0.000996367 -0.007550417 -0.026381391 -0.005007458 -0.000371513 -0.043596137 0.066534107 -0.009860188 -0.010150570 -0.023157558 0.000817481 -0.000904488 -0.006749212 -0.007061468 -0.000182234 0.004347899 -0.002602393 -0.004982253 -0.011089797 -0.009982674 -0.003211387 -0.000418541 -0.003077611 -0.003605679 -0.000469782 0.000920821 -0.000582001 -0.000739526 -0.003750371 0.003542531 -0.007228768 0.004298428 0.003126513 -0.009526343 -0.000250683 0.008815779 -0.002922110 0.000971235 0.000461805 -0.000993516 -0.000929896 0.000643819 0.002301070 -0.001010341 -0.001212145 -0.002743323 -0.003220107 -0.000898712 0.000130869 0.152116489 0.035260022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2428.12887452042 -2428.12888803955 -0.000013519128 -2428.12888402601 0.000004013537 -2428.12888833520 -0.000004309193 -2428.12888848998 -0.000000154773 -2428.12888850093 -0.000000010952 -2428.12888850265 -0.000000001720 -2428.12888850280 -0.000000000150 -2428.12888850283 -0.000000000025 -2428.12888850274 0.000000000085 -2428.12888850 10 2.420031315076e+03 -9.557559282968e+03 2.799632242890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194286 IEndB= 194286 NGot= 402653184 MDV= 402533379 LenX= 402533379 LenY= 402475338 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737049 -100.724779 -100.721257 -88.303889 -18.769058 -18.768327 -10.010845 -9.999457 -9.990742 -9.983339 -9.973385 -9.958854 -9.958086 -9.957297 -9.955791 -9.940164 -9.939029 -9.938516 -9.934048 -9.215947 -9.203710 -9.200240 -7.895716 -7.042009 -7.029729 -7.028036 -7.027236 -7.025994 -7.015678 -7.015173 -7.012392 -7.011826 -5.915386 -5.913761 -5.912962 -0.975687 -0.882610 -0.860714 -0.831708 -0.820647 -0.780028 -0.778869 -0.755668 -0.725809 -0.705003 -0.691445 -0.683801 -0.630053 -0.607921 -0.577134 -0.561753 -0.553409 -0.501407 -0.486066 -0.478787 -0.461812 -0.446373 -0.440907 -0.438394 -0.433589 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10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22399 0.97516 1.00922 1.09517 0.92712 1.80291 1.78179 1.80239 0.22683 0.22893 0.22735 0.93025 0.65670 0.91808 0.92087 0.56297 0.95294 0.74384 1.22400 0.97482 1.00999 1.09239 0.92809 1.80280 1.78221 1.80229 0.22707 0.22885 0.22773 0.92658 0.66273 0.91324 0.94569 0.56298 0.96701 0.74384 1.22401 0.97481 1.00991 1.08973 0.93013 1.80186 1.79921 1.78632 0.22723 0.22782 0.22866 0.91342 0.87535 0.71348 0.92910 0.90866 0.65454 0.74103 1.22739 0.97758 1.00562 1.13241 0.61640 1.79688 1.79725 1.79730 0.20937 0.20885 0.20898 0.69609 0.70593 0.70481 0.45029 0.39807 0.40999 1.13289 0.85889 0.98052 1.02401 1.21484 1.07760 0.96061 0.49713 0.42405 0.35205 1.13286 0.85891 0.97855 1.01607 0.97169 1.05712 1.23283 0.37630 0.40664 0.51540 1.17443 0.81380 0.73900 0.60125 0.84903 0.87956 0.83593 -0.11414 0.00315 0.24151 1.17435 0.81383 0.75410 0.41024 0.90209 0.90565 0.79102 -0.19342 -0.26795 0.23108 1.17443 0.81377 0.73068 0.80032 0.93177 0.77290 0.84128 0.06099 0.01370 0.24747 1.17432 0.81385 0.74937 0.42622 0.88437 0.83052 0.89646 -0.13692 0.17613 -0.21325 1.17436 0.81396 0.75288 0.57628 0.97554 0.88887 0.75691 0.14351 -0.03945 0.19742 1.17439 0.81391 0.75528 0.55153 0.93053 0.92123 0.76075 0.10396 0.11892 0.21072 1.17447 0.81395 0.74672 0.66194 0.94602 0.77136 0.82496 -0.03725 -0.05287 0.24792 1.17432 0.81423 0.73642 0.79028 0.97962 0.89421 0.80978 0.22633 0.17931 0.12522 1.17450 0.81379 0.74230 0.73848 0.93293 0.81872 0.77666 0.09479 0.22104 0.01345 1.17441 0.81398 0.75613 0.55034 0.92899 0.77634 0.89844 0.08679 0.20325 0.14732 1.17438 0.81407 0.75408 0.52124 0.90092 0.79336 0.92137 0.04346 0.18805 0.11333 1.17440 0.81415 0.75570 0.52311 0.90517 0.78752 0.91597 -0.00223 0.22630 0.12883 1.17443 0.81415 0.75775 0.53768 0.93845 0.77636 0.88487 0.13819 0.20378 -0.00562 0.49577 0.16701 0.50864 0.20185 0.49946 0.22273 0.50055 0.20371 0.50088 0.22813 0.51343 0.22370 0.51077 0.22836 0.51414 0.24497 0.51411 0.24448 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 Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H H 0.013467 -0.022320 -0.038094 0.915784 -0.522600 -0.546369 -0.023522 0.479011 -0.387305 0.398949 -0.240286 -0.341222 -0.097218 -0.729717 -0.326655 -0.335981 -0.224269 -0.228938 -0.220032 0.337220 0.289513 0.277811 0.295737 0.270989 0.262871 0.260866 0.240891 0.241418 0.00000 -2.09590383e+00 -4.55783692e-01 8.71983562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3273 -1.1585 2.2164 5.8851 -140.2711 -140.2184 -139.7156 -0.8273 18.1695 -7.4601 -0.2027 -0.1500 0.3528 -0.8273 18.1695 -7.4601 -262.0626 -65.3490 -60.2764 -13.6350 -52.9915 26.7332 -35.7775 -20.2369 -3.5761 -37.9491 -6296.7403 -2740.3330 -1014.3203 116.3696 334.4559 44.6630 -268.2159 214.0280 -227.6676 -1464.1063 -1203.3887 -647.5956 -142.8843 124.3282 71.5764 0 -2428.1288885 2.863E-9 4.037E-5 -0.1507355,-0.1115385,0.262274,-0.6150792,13.5085722,-5.5463678 C01 [X(C13H9Cl3O2S1)] -2.0959038 -0.4557837 0.8719836 @ 0.000016299 0.000074382 -0.000007690 -0.000013553 -0.000036180 -0.000001099 -0.000023500 -0.000039399 -0.000062583 0.000118670 0.000010458 -0.000032947 0.000004679 -0.000009696 -0.000017333 -0.000026763 -0.000010466 -0.000004228 -0.000112113 0.000099766 0.000012806 -0.000004491 0.000087709 0.000014379 0.000000616 -0.000159392 -0.000001503 -0.000010914 -0.000036969 -0.000052054 0.000015684 -0.000031915 -0.000022766 -0.000016246 -0.000059974 -0.000000829 0.000030005 0.000093644 0.000013469 0.000003143 -0.000043275 0.000057355 0.000030023 0.000065463 0.000132623 0.000008656 0.000005246 0.000017788 0.000002034 -0.000018287 -0.000030322 -0.000005550 0.000001219 -0.000015758 -0.000007659 -0.000011036 0.000012841 -0.000005723 0.000005475 0.000013933 -0.000002136 0.000003125 0.000005515 -0.000001275 0.000007622 -0.000012448 0.000005594 0.000003194 -0.000015026 0.000002861 0.000006830 -0.000003201 -0.000000295 0.000004790 -0.000002931 -0.000004000 -0.000006375 0.000005489 -0.000001583 -0.000000876 -0.000002629 -0.000002464 -0.000005082 -0.000000850 326.56189999999987 AuxInfo=1/0/N:14,18,19,16,17,12,11,13,10,8,15,7,9,2,3,1,5,6,4/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:28ClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s7s8;s8;s7;s8;s2s11s12;s4;s3s10;s10;s15;s16;s17s18;s11;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000190687 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H9Cl3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.56189999999987 0 1 AuxInfo=1/0/N:14,18,19,16,17,12,11,13,10,8,15,7,9,2,3,1,5,6,4/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:28ClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s7s8;s8;s7;s8;s2s11s12;s4;s3s10;s10;s15;s16;s17s18;s11;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26640.inp" -scrdir="/scratch/" chk=000190687-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190687 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 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000160 0.000054 0.024712 0.008124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.432688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.7668892254 240 540 240 85 85 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 28 28 28 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 0 326.56189999999987 AuxInfo=1/0/N:14,18,19,16,17,12,11,13,10,8,15,7,9,2,3,1,5,6,4/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:28ClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s7s8;s8;s7;s8;s2s11s12;s4;s3s10;s10;s15;s16;s17s18;s11;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434277 0.000000 4.926559 5.384808 0.000000 3.420914 5.557917 6.772553 0.000000 3.369793 6.650303 7.604246 1.627195 0.000000 4.983175 5.257246 7.625481 1.637263 2.835995 0.000000 2.803866 4.076614 5.055741 1.936949 2.928681 2.823206 0.000000 2.808377 4.117672 3.173563 4.276630 4.822463 5.254181 2.447358 0.000000 1.819710 4.615817 4.171130 2.965686 3.490065 4.162458 1.404405 1.420954 0.000000 3.149844 5.291323 2.821772 5.522663 5.824589 6.657309 3.836594 1.495343 2.560703 0.000000 4.128748 2.785251 5.193772 2.800881 3.959298 2.898925 1.403044 2.870058 2.461392 4.364152 0.000000 4.117064 2.783611 3.341948 4.717653 5.503318 5.280773 2.787503 1.420281 2.433295 2.516734 2.456128 0.000000 4.619767 1.814721 4.408055 4.129475 5.145238 4.290630 2.397893 2.455332 2.801156 3.813709 1.406404 1.405271 0.000000 3.590568 6.651789 6.778439 1.912040 2.885331 2.853086 3.057091 4.999213 3.689560 6.058824 4.004288 5.618199 5.200864 0.000000 4.134407 5.821088 1.828799 6.592827 7.049123 7.679349 4.881298 2.560820 3.667734 1.416589 5.285423 3.224954 4.566390 6.853613 0.000000 3.334475 6.255475 4.125410 5.992250 5.907035 7.242827 4.528487 2.522090 3.229041 1.422017 5.201225 3.566214 4.777794 6.677379 2.423005 0.000000 5.042911 7.092545 2.773998 7.832475 8.129966 9.002648 6.192032 3.858614 4.901978 2.475475 6.657470 4.539232 5.916330 8.036155 1.408577 2.822113 0.000000 4.401026 7.452919 4.632083 7.327447 7.150630 8.628175 5.912235 3.826927 4.575765 2.468979 6.587137 4.784814 6.078628 7.884012 2.804139 1.409488 2.446711 0.000000 5.152689 7.819573 4.097559 8.151876 8.171798 9.422610 6.625689 4.349902 5.268836 2.855495 7.214625 5.181475 6.561562 8.496841 2.432477 2.444310 1.412272 1.413814 0.000000 4.965805 2.971073 6.163251 2.822754 4.094194 2.287789 2.163522 3.966028 3.441816 5.460066 1.096689 3.466260 2.209108 4.088506 6.366858 6.261877 7.746037 7.656656 8.309672 0.000000 4.980120 2.910052 3.133950 5.809600 6.560548 6.317441 3.880680 2.172857 3.425068 2.706807 3.442252 1.093205 2.172000 6.674065 3.071244 3.734503 4.238424 4.739797 4.947446 4.370249 0.000000 2.847992 7.046808 6.378210 2.469114 3.035342 3.762686 3.224659 4.721228 3.419863 5.558565 4.401508 5.582290 5.440262 1.097605 6.306529 6.092250 7.381190 7.196184 7.778640 4.726168 6.602091 0.000000 4.452268 7.502564 7.872281 2.429766 3.082630 3.049219 3.980336 6.039709 4.691436 7.094546 4.853720 6.641540 6.134684 1.099154 7.924498 7.625067 9.081161 8.818024 9.485273 4.759618 7.710897 1.827821 0.000000 4.110629 6.223146 6.411381 2.460766 3.779774 2.971172 3.153855 5.008140 3.874523 6.135249 3.814673 5.434052 4.924828 1.098420 6.774845 6.959319 8.019417 8.176433 8.650597 3.837329 6.439926 1.834842 1.823810 0.000000 3.138436 6.247789 4.990544 5.504478 5.201872 6.754025 4.224966 2.706063 3.069281 2.170021 4.960351 3.730739 4.728111 6.410588 3.414538 1.094920 3.917028 2.175421 3.437507 5.949013 4.080114 5.886468 7.277925 6.821270 0.000000 5.928281 7.664963 2.874096 8.676156 9.071756 9.805806 7.026037 4.730849 5.784100 3.457373 7.423915 5.275951 6.622182 8.738055 2.171277 3.915490 1.093514 3.444243 2.186205 8.492651 4.870338 8.078771 9.792557 8.629453 5.010382 0.000000 4.947655 8.257131 5.726562 7.864501 7.473830 9.199432 6.594371 4.693065 5.298023 3.455064 7.321256 5.655457 6.886526 8.501083 3.898624 2.171793 3.440443 1.094510 2.181212 8.357344 5.636977 7.789327 9.368450 8.900566 2.501741 4.353980 0.000000 6.105024 8.840900 4.945639 9.197157 9.151272 10.496674 7.708674 5.444700 6.342350 3.950346 8.308592 6.247388 7.635635 9.494131 3.424028 3.439857 2.171910 2.184169 1.094868 9.403388 5.946639 8.729102 10.464776 9.665079 4.347139 2.514503 2.522114 0.000000 C13H9Cl3O2S 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 0 326.56189999999987 AuxInfo=1/0/N:14,18,19,16,17,12,11,13,10,8,15,7,9,2,3,1,5,6,4/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:28ClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s7s8;s8;s7;s8;s2s11s12;s4;s3s10;s10;s15;s16;s17s18;s11;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3439833 0.1830623 0.1395922 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= 53723 LenC2= 9209 LenP2D= 28058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.04D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2427.50264812296 -2426.36390406489 1.138744058067 -2427.43873502967 -1.074830964778 -2427.87451976334 -0.435784733668 -2428.10249222015 -0.227972456807 -2428.09848678573 0.004005434415 -2428.10858694350 -0.010100157768 -2428.12817542118 -0.019588477686 -2428.12857062708 -0.000395205896 -2428.12862493338 -0.000054306302 -2428.12863632480 -0.000011391419 -2428.12894191155 -0.000305586750 -2428.12894402857 -0.000002117017 -2428.12894212896 0.000001899609 -2428.12894484173 -0.000002712771 -2428.12894497889 -0.000000137164 -2428.12894498623 -0.000000007334 -2428.12894498697 -0.000000000741 -2428.12894498718 -0.000000000206 -2428.12894498715 0.000000000029 -2428.12894498711 0.000000000036 -2428.12894499 21 2.420031154892e+03 -9.557558895792e+03 2.799631906687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194674 IEndB= 194674 NGot= 402653184 MDV= 402532991 LenX= 402532991 LenY= 402474950 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.51D-14 1.15D-09 XBig12= 4.93D+02 6.70D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.51D-14 1.15D-09 XBig12= 1.61D+02 2.25D+00. 84 vectors produced by pass 2 Test12= 1.51D-14 1.15D-09 XBig12= 1.08D+00 1.22D-01. 84 vectors produced by pass 3 Test12= 1.51D-14 1.15D-09 XBig12= 1.52D-03 3.48D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.15D-09 XBig12= 3.27D-07 6.88D-05. 18 vectors produced by pass 5 Test12= 1.51D-14 1.15D-09 XBig12= 6.16D-11 7.78D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.15D-09 XBig12= 1.78D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 435 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.239 15.714 217.350 7.479 13.182 140.907 445.213 57.046 473.097 0.930 63.471 279.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2672.700S 2017-10-18T04:34:05.000+02:00 -100.73706 -100.72478 -100.72125 -88.30389 -18.76906 -18.76834 -10.01085 -9.99946 -9.99074 -9.98334 -9.97339 -9.95886 -9.95809 -9.95730 -9.95579 -9.94017 -9.93903 -9.93852 -9.93405 -9.21595 -9.20371 -9.20024 -7.89572 -7.04202 -7.02973 -7.02804 -7.02724 -7.02599 -7.01567 -7.01517 -7.01239 -7.01182 -5.91539 -5.91376 -5.91297 -0.97569 -0.88261 -0.86072 -0.83171 -0.82065 -0.78003 -0.77887 -0.75567 -0.72581 -0.70501 -0.69145 -0.68380 -0.63006 -0.60792 -0.57714 -0.56176 -0.55341 -0.50141 -0.48607 -0.47879 -0.46181 -0.44637 -0.44091 -0.43840 -0.43359 -0.42256 -0.41466 -0.40774 -0.40427 -0.39359 -0.38750 -0.37704 -0.37505 -0.36578 -0.34631 -0.34114 -0.34055 -0.31035 -0.30213 -0.29744 -0.29156 -0.28952 -0.27719 -0.25691 -0.25441 -0.24731 -0.24383 -0.24225 -0.24021 -0.23818 -0.10086 -0.09540 -0.08662 -0.06729 -0.06331 -0.05202 -0.03601 -0.03357 -0.02167 -0.00661 0.00410 0.05505 0.06984 0.08429 0.09545 0.10824 0.11633 0.12145 0.12424 0.13100 0.13816 0.14197 0.15109 0.17453 0.18169 0.18634 0.20228 0.20578 0.21993 0.22516 0.23456 0.23721 0.24872 0.24980 0.26175 0.26770 0.29603 0.30171 0.30964 0.31158 0.31954 0.32486 0.33522 0.33851 0.34436 0.35027 0.35425 0.36344 0.36604 0.36909 0.37642 0.38268 0.38530 0.39725 0.41059 0.41835 0.43221 0.43436 0.44668 0.45602 0.46980 0.47836 0.49254 0.49635 0.51807 0.52627 0.53107 0.54260 0.56512 0.57316 0.58187 0.58464 0.60128 0.60250 0.61201 0.63688 0.64883 0.66919 0.67564 0.67862 0.69948 0.70288 0.71667 0.72273 0.72664 0.74452 0.76502 0.77521 0.78822 0.79782 0.80675 0.82105 0.85447 0.88200 0.88710 0.89994 0.90420 0.91414 0.92589 0.95250 0.97690 0.98986 1.00921 1.01389 1.02804 1.06496 1.07202 1.10186 1.10394 1.12500 1.15615 1.17071 1.18490 1.21087 1.24729 1.31457 1.36654 1.37912 1.44946 1.53130 5.05366 5.08252 5.10735 5.85583 5.87044 5.87527 5.88438 5.88964 5.89088 5.89511 5.92483 5.94511 7.35904 8.79308 8.82730 8.86065 22.20703 22.39410 22.48789 22.50076 22.51837 22.54921 22.58888 22.63100 22.64182 22.64970 22.65969 22.75003 22.75842 41.40672 41.44069 191.60599 217.69464 217.73375 217.77054 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 Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H H 0.013522 -0.022315 -0.038171 0.915920 -0.522618 -0.546348 -0.023751 0.479097 -0.387439 0.398959 -0.240156 -0.341269 -0.097246 -0.729758 -0.326481 -0.336030 -0.224370 -0.228935 -0.219995 0.337219 0.289539 0.277806 0.295741 0.271004 0.262891 0.260878 0.240901 0.241403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl S O O C C C C C C C C C C C C C 0.013522 -0.022315 -0.038171 0.915920 -0.522618 -0.546348 -0.023751 0.479097 -0.387439 0.398959 0.097064 -0.051729 -0.097246 0.114793 -0.326481 -0.073139 0.036508 0.011967 0.021407 0.00000 -2.11569731e+00 -4.38978964e-01 8.31882662e-01 2.51238848e+02 1.57142259e+01 2.17350467e+02 7.47864689e+00 1.31817781e+01 1.40907470e+02 -4.6743 -0.0019 0.0010 0.0022 5.4046 7.5402 23.7058 38.4203 55.3993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6516 38.3714 55.3942 58.3409 80.2210 110.1683 120.1187 140.0692 144.2735 169.9716 173.2379 208.8385 211.7614 238.4338 249.5008 274.9651 294.3739 310.6362 315.7631 341.7080 374.6235 393.3512 415.2185 432.0096 473.3423 524.0957 538.8749 574.5782 578.5758 599.2351 620.7225 669.9659 725.2326 729.8842 741.8039 766.4030 796.5681 802.3316 870.2246 893.9342 901.7216 928.7283 955.0281 974.4712 988.8970 991.5763 1013.4669 1020.5060 1034.1770 1083.5385 1108.4376 1127.1153 1168.8890 1176.0376 1250.6007 1282.7109 1302.4295 1345.7074 1363.0062 1370.8110 1409.4001 1415.2030 1420.6766 1422.4119 1474.6327 1543.6013 1570.1620 1586.4514 1605.9374 3031.6226 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