Gaussian 09 GINC-KIMIK2027 CBGUSER 000293787 EM64L-G09RevD.01 16-Apr-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 322.5102999999998 0 1 AuxInfo=1/0/N:19,17,20,14,15,18,9,16,11,12,13,10,8,3,1,2,7,6,5,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.1/rA:29ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4;s4;s5s6s9;s6;s1s8;s2s8;s12;s13;s3s14s15;s11;s7s11;s17;s7s19;s9;s9;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23444.inp" -scrdir="/scratch/" chk=000293787.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 000293787 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 35 35 35 16 16 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 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 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 11 11 12 13 14 14 15 15 17 17 18 19 19 20 12 13 16 8 9 10 10 11 23 18 20 12 13 10 21 22 17 18 14 15 16 24 16 25 19 26 27 20 28 29 1.7063 1.7063 1.7184 1.3842 1.4576 1.2051 1.4174 1.4278 1.0205 1.3503 1.3582 1.4058 1.4058 1.5292 1.1057 1.1057 1.409 1.4197 1.3964 1.3964 1.3993 1.0928 1.3993 1.0928 1.395 1.0879 1.1045 1.4044 1.0882 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 11 18 4 4 12 4 4 4 10 10 21 5 5 6 6 6 17 1 1 8 2 2 8 12 12 16 13 13 16 3 3 14 11 11 19 7 7 11 17 17 20 7 7 19 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 11 23 23 20 12 13 13 10 21 22 21 22 22 6 9 9 17 18 18 8 14 14 8 15 15 16 24 24 16 25 25 14 15 15 19 26 26 11 27 27 20 28 28 19 29 29 113.0489 125.0619 119.6502 115.2879 118.8519 119.9618 119.9482 119.8117 102.7134 108.9069 108.9874 112.2842 112.2799 111.2447 123.0787 125.2216 111.6998 118.3862 122.989 118.6248 118.8812 120.5982 120.5204 118.8827 120.5959 120.5211 118.311 120.7124 120.9762 118.3104 120.7127 120.9765 118.7444 118.7445 122.5109 118.9335 121.1242 119.9423 122.0397 116.4684 121.4919 119.0635 120.4678 120.4687 122.4866 116.0391 121.4743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 11 11 23 23 10 10 23 23 20 20 18 18 4 4 13 13 4 4 12 12 4 4 21 21 22 22 6 6 18 18 6 6 17 17 1 1 8 8 2 2 8 8 12 12 24 24 13 13 25 25 11 11 26 26 17 17 28 28 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 8 8 9 9 9 10 10 10 10 11 11 11 11 18 18 20 20 12 12 12 12 13 13 13 13 10 10 10 10 10 10 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 12 13 10 21 22 5 9 5 9 17 18 17 18 11 27 19 29 1 14 1 14 2 15 2 15 5 6 5 6 5 6 19 26 19 26 7 27 7 27 16 24 16 24 16 25 16 25 3 15 3 15 3 14 3 14 20 28 20 28 7 29 7 29 92.9564 -93.114 -179.5326 61.2468 -60.2806 -0.0015 179.9951 -179.997 -0.0004 -179.9815 0.0198 0.0142 -179.9846 0.0005 -179.9983 0.0001 179.9999 -7.2912 172.5525 178.7709 -1.3855 7.2909 -172.5512 -178.7703 1.3876 -0.0179 179.9856 116.8183 -63.1782 -116.9466 63.0569 -179.998 0.0022 0.0008 -179.999 179.9977 -0.0035 -0.001 179.9978 -179.5092 0.7327 0.6499 -179.1083 179.5066 -0.7313 -0.654 179.1081 179.9279 0.091 -0.3146 179.8485 -179.9259 -0.0889 0.3127 -179.8504 -0.0001 -179.9998 179.9997 0.0 -0.0004 179.9999 179.9993 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 11325 NPrTT= 56389 LenC2= 8832 LenP2D= 27367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.37D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00917 0.01323 0.01387 0.01458 0.01723 0.01901 0.01919 0.01986 0.01996 0.02033 0.02051 0.02067 0.02079 0.02081 0.02087 0.02099 0.02101 0.02109 0.02119 0.02119 0.02120 0.02231 0.03585 0.06495 0.07374 0.10649 0.13862 0.14092 0.15703 0.16000 0.16000 0.16002 0.16005 0.16037 0.16176 0.20188 0.22021 0.22776 0.23304 0.23330 0.23507 0.24151 0.24622 0.24890 0.24960 0.25000 0.25000 0.25065 0.26052 0.27788 0.31882 0.32560 0.33071 0.33108 0.33515 0.34211 0.34362 0.34497 0.34669 0.35034 0.35128 0.35142 0.37672 0.39911 0.41133 0.41893 0.42378 0.43025 0.43391 0.43875 0.44240 0.45013 0.45060 0.45629 0.45851 0.46373 0.50701 0.51902 0.54553 0.94923 RFO step: Lambda=-6.39205341D-07. 1 2 3 0.00165976 0.00000150 0.00000000 0.00000050 0.00000024 0.00000024 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 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 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 3.42187 3.42191 3.43083 2.64504 2.77306 2.36910 2.64660 2.68745 1.93702 2.57703 2.57780 2.68063 2.68061 2.91725 2.09789 2.09785 2.68416 2.69622 2.66048 2.66046 2.66118 2.06389 2.66117 2.06387 2.66029 2.07434 2.06225 2.67266 2.06812 2.06998 2.00251 2.23733 2.03665 2.00920 2.07195 2.11758 2.11753 2.04462 1.87719 1.92057 1.92081 1.91977 1.91954 1.90589 2.17643 2.16317 1.94358 2.05852 2.16192 2.06274 2.07112 2.07617 2.13588 2.07105 2.07622 2.13590 2.05700 2.10901 2.11717 2.05699 2.10902 2.11717 2.07368 2.07364 2.13587 2.08249 2.10185 2.09884 2.13546 2.04390 2.10383 2.07183 2.10847 2.10289 2.14189 2.02643 2.11486 1.61613 -1.61725 -3.13883 1.05324 -1.04787 0.00143 3.14092 -3.14001 -0.00052 -3.14123 0.00046 0.00022 -3.14128 0.00003 -3.14157 0.00002 -3.14158 -0.09749 3.03781 3.13220 -0.01568 0.09763 -3.03776 -3.13206 0.01574 0.00100 -3.13851 2.09261 -1.04689 -2.09077 1.05290 -3.14146 0.00013 0.00004 -3.14156 3.14144 -0.00015 -0.00006 3.14154 -3.14030 0.00462 0.00761 -3.13066 3.14009 -0.00477 -0.00772 3.13060 -3.13968 0.00112 -0.00142 3.13937 3.13973 -0.00107 0.00142 -3.13937 0.00000 3.14159 -3.14159 0.00000 -0.00003 3.14157 3.14157 -0.00002 0.00007 0.00007 0.00008 0.00004 0.00003 0.00022 0.00010 0.00002 -0.00002 0.00008 0.00002 0.00003 0.00003 0.00015 -0.00001 0.00000 0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00005 0.00001 0.00006 0.00005 0.00004 -0.00004 0.00001 0.00001 0.00000 0.00010 0.00020 -0.00014 -0.00006 0.00001 -0.00002 -0.00002 0.00004 0.00012 -0.00004 -0.00006 -0.00003 0.00000 0.00002 0.00006 0.00004 -0.00010 -0.00006 0.00012 -0.00006 0.00003 0.00003 -0.00006 0.00004 0.00002 -0.00006 0.00009 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00005 0.00005 -0.00010 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00004 0.00005 -0.00005 0.00004 -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 0.00004 -0.00004 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00028 0.00062 0.00003 0.00031 0.00009 -0.00018 0.00001 0.00011 0.00002 -0.00006 -0.00007 0.00017 0.00000 0.00001 0.00008 0.00003 0.00000 0.00000 -0.00001 0.00011 -0.00001 0.00011 0.00002 0.00007 -0.00005 0.00004 0.00001 0.00000 -0.00043 0.00050 -0.00054 0.00004 -0.00005 -0.00019 -0.00019 0.00039 0.00019 -0.00002 0.00000 -0.00020 -0.00012 0.00014 0.00014 0.00013 -0.00028 -0.00003 0.00015 -0.00013 0.00025 0.00009 -0.00034 0.00024 0.00009 -0.00033 0.00027 -0.00018 -0.00008 0.00027 -0.00018 -0.00009 0.00012 0.00012 -0.00025 0.00010 -0.00012 0.00001 0.00009 -0.00006 -0.00003 -0.00004 -0.00004 0.00008 0.00003 -0.00003 0.00000 -0.00011 0.00003 0.00039 0.00053 0.00036 -0.00110 0.00104 -0.00124 0.00091 -0.00005 -0.00006 0.00009 0.00007 0.00000 0.00002 0.00000 0.00000 0.00033 0.00031 0.00022 0.00020 -0.00032 -0.00030 -0.00021 -0.00019 0.00062 -0.00150 0.00060 -0.00153 0.00057 -0.00155 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00010 -0.00014 -0.00007 -0.00012 0.00008 0.00013 0.00006 0.00011 -0.00002 -0.00007 0.00002 -0.00003 0.00003 0.00007 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00008 -0.00038 0.00005 -0.00007 0.00008 0.00010 -0.00003 0.00001 0.00002 0.00010 0.00011 0.00030 -0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00003 0.00002 0.00005 0.00003 0.00005 0.00007 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00062 0.00007 -0.00002 -0.00005 0.00005 0.00006 0.00006 -0.00012 0.00024 -0.00023 -0.00028 0.00016 0.00012 0.00000 -0.00006 0.00014 -0.00008 -0.00004 0.00007 -0.00003 -0.00006 0.00003 0.00003 -0.00005 0.00002 0.00002 0.00013 -0.00005 -0.00007 0.00013 -0.00005 -0.00007 0.00009 0.00009 -0.00018 0.00005 0.00002 -0.00007 -0.00001 0.00005 -0.00004 -0.00004 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00009 0.00000 -0.00056 -0.00076 -0.00043 0.00007 0.00024 0.00005 0.00022 -0.00011 -0.00013 -0.00009 -0.00011 -0.00001 0.00002 0.00001 0.00001 -0.00015 -0.00018 -0.00007 -0.00010 0.00013 0.00017 0.00005 0.00009 0.00077 0.00060 0.00072 0.00056 0.00090 0.00073 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00006 0.00004 -0.00001 0.00000 -0.00005 -0.00004 0.00012 -0.00001 0.00013 0.00000 -0.00012 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00011 0.00021 0.00024 0.00008 0.00024 0.00017 -0.00009 -0.00002 0.00013 0.00004 0.00004 0.00004 0.00047 -0.00002 -0.00001 0.00012 0.00003 -0.00003 -0.00003 0.00002 0.00016 0.00002 0.00016 0.00008 0.00011 -0.00007 0.00005 0.00003 0.00000 0.00019 0.00057 -0.00056 -0.00001 -0.00001 -0.00013 -0.00013 0.00026 0.00043 -0.00025 -0.00028 -0.00004 0.00000 0.00014 0.00008 0.00028 -0.00035 -0.00006 0.00022 -0.00016 0.00019 0.00012 -0.00031 0.00019 0.00011 -0.00031 0.00039 -0.00023 -0.00016 0.00039 -0.00023 -0.00016 0.00021 0.00022 -0.00043 0.00015 -0.00010 -0.00005 0.00008 -0.00001 -0.00007 -0.00008 -0.00002 0.00010 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00017 -0.00023 -0.00007 -0.00103 0.00129 -0.00119 0.00113 -0.00016 -0.00019 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00018 0.00013 0.00015 0.00010 -0.00018 -0.00013 -0.00016 -0.00010 0.00139 -0.00090 0.00132 -0.00097 0.00147 -0.00082 -0.00004 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00004 -0.00007 -0.00013 -0.00002 -0.00007 0.00007 0.00013 0.00002 0.00007 0.00009 -0.00008 0.00015 -0.00002 -0.00009 0.00008 -0.00015 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 3.42198 3.42202 3.43104 2.64529 2.77314 2.36934 2.64677 2.68736 1.93700 2.57716 2.57784 2.68067 2.68065 2.91773 2.09787 2.09784 2.68428 2.69625 2.66045 2.66043 2.66120 2.06405 2.66119 2.06403 2.66038 2.07445 2.06218 2.67271 2.06815 2.06998 2.00270 2.23791 2.03609 2.00919 2.07195 2.11745 2.11740 2.04488 1.87762 1.92032 1.92053 1.91973 1.91954 1.90603 2.17650 2.16345 1.94323 2.05846 2.16214 2.06258 2.07131 2.07629 2.13557 2.07125 2.07633 2.13559 2.05739 2.10877 2.11701 2.05739 2.10879 2.11701 2.07389 2.07385 2.13544 2.08265 2.10175 2.09879 2.13554 2.04389 2.10376 2.07175 2.10845 2.10299 2.14191 2.02641 2.11487 1.61610 -1.61722 -3.13900 1.05302 -1.04794 0.00040 -3.14098 -3.14120 0.00061 -3.14138 0.00027 0.00022 -3.14131 0.00002 -3.14153 0.00002 -3.14157 -0.09731 3.03794 3.13236 -0.01558 0.09745 -3.03788 -3.13221 0.01564 0.00239 -3.13941 2.09393 -1.04787 -2.08930 1.05208 -3.14150 0.00009 0.00003 -3.14156 3.14148 -0.00016 -0.00005 3.14150 -3.14036 0.00450 0.00759 -3.13073 3.14017 -0.00464 -0.00771 3.13067 -3.13958 0.00104 -0.00127 3.13935 3.13964 -0.00099 0.00127 -3.13935 0.00001 3.14159 -3.14159 0.00000 -0.00003 3.14156 3.14157 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000049 0.004527 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.125224e-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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 11 11 12 13 14 14 15 15 17 17 18 19 19 20 12 13 16 8 9 10 10 11 23 18 20 12 13 10 21 22 17 18 14 15 16 24 16 25 19 26 27 20 28 29 1.8108 1.8108 1.8155 1.3997 1.4674 1.2537 1.4005 1.4221 1.025 1.3637 1.3641 1.4185 1.4185 1.5437 1.1102 1.1101 1.4204 1.4268 1.4079 1.4079 1.4082 1.0922 1.4082 1.0922 1.4078 1.0977 1.0913 1.4143 1.0944 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-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 = 0.0001|-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 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 8 10 10 11 18 4 4 12 4 4 4 10 10 21 5 5 6 6 6 17 1 1 8 2 2 8 12 12 16 13 13 16 3 3 14 11 11 19 7 7 11 17 17 20 7 7 19 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 11 23 23 20 12 13 13 10 21 22 21 22 22 6 9 9 17 18 18 8 14 14 8 15 15 16 24 24 16 25 25 14 15 15 19 26 26 11 27 27 20 28 28 19 29 29 114.7355 128.1897 116.6917 115.1186 118.7142 121.3286 121.3254 117.1481 107.5549 110.0406 110.0543 109.995 109.9815 109.1994 124.7 123.9407 111.3592 117.9447 123.8689 118.1865 118.6663 118.9557 122.3771 118.6625 118.9586 122.378 117.8574 120.8373 121.3051 117.857 120.838 121.3047 118.8131 118.8107 122.3761 119.3181 120.4271 120.2549 122.3529 117.1068 120.5403 118.7072 120.8063 120.4866 122.7213 116.1061 121.1726 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 9 9 8 8 8 11 11 23 23 10 10 23 23 20 20 18 18 4 4 13 13 4 4 12 12 4 4 21 21 22 22 6 6 18 18 6 6 17 17 1 1 8 8 2 2 8 8 12 12 24 24 13 13 25 25 11 11 26 26 17 17 28 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.5102999999998 AuxInfo=1/0/N:19,17,20,14,15,18,9,16,11,12,13,10,8,3,1,2,7,6,5,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.1/rA:29ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4;s4;s5s6s9;s6;s1s8;s2s8;s12;s13;s3s14s15;s11;s7s11;s17;s7s19;s9;s9;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356646 0.000000 5.381145 5.381139 0.000000 2.940959 2.940698 5.870267 0.000000 4.635348 4.656891 8.444694 2.582318 0.000000 5.323428 5.340467 9.104259 3.624533 2.307823 0.000000 8.183159 8.212870 12.412341 6.562420 4.070782 3.738221 0.000000 2.684160 2.684192 4.492390 1.384157 3.966404 4.783171 7.924245 0.000000 3.467128 3.469657 6.676226 1.457590 2.432383 2.439325 5.864118 2.370708 0.000000 4.353814 4.370093 8.076118 2.333245 1.205138 1.417417 4.365175 3.619968 1.529184 0.000000 6.494527 6.517043 10.492142 4.855866 2.899765 1.427836 2.423378 6.104752 3.816136 2.524485 0.000000 1.706296 3.992731 3.978128 2.415706 4.819527 5.569376 8.706419 1.405769 3.241882 4.476822 6.884281 0.000000 3.992687 1.706324 3.978126 2.415527 4.828923 5.576758 8.719093 1.405753 3.243084 4.483994 6.893916 2.432536 0.000000 2.699432 4.520013 2.687641 3.690585 6.178144 6.881707 10.091843 2.433077 4.505386 5.824002 8.228813 1.396383 2.813989 0.000000 4.519996 2.699432 2.687637 3.690474 6.185545 6.887754 10.102883 2.433078 4.506278 5.829578 8.236962 2.814000 1.396390 2.453682 0.000000 3.983645 3.983647 1.718374 4.152847 6.729778 7.426460 10.695025 2.774024 4.989666 6.365160 8.800639 2.400244 2.400237 1.399273 1.399266 0.000000 7.523078 7.544016 11.466290 6.055222 4.294828 2.436549 2.812552 7.212824 4.852330 3.773353 1.408971 7.947102 7.956092 9.249326 9.257140 9.812986 0.000000 6.928444 6.955956 11.066275 5.226123 2.787433 2.502355 1.350258 6.581172 4.519229 3.015251 1.419722 7.378396 7.390120 8.758838 8.768813 9.349656 2.432576 0.000000 8.718399 8.742699 12.804179 7.263819 5.230419 3.710522 2.422044 8.483886 6.149808 4.936796 2.415154 9.222198 9.232621 10.551450 10.560660 11.134520 1.394985 2.764121 0.000000 8.977582 9.005832 13.203392 7.445797 5.104910 4.186653 1.358238 8.760701 6.542548 5.140903 2.758880 9.524402 9.536486 10.896303 10.906973 11.498908 2.412841 2.331945 1.404421 0.000000 4.285152 2.926316 6.601356 2.095623 3.148520 2.771057 6.287454 2.644589 1.105713 2.200760 4.141427 3.705027 3.045833 4.775436 4.279744 4.980337 5.018242 4.977826 6.346933 6.857151 0.000000 2.925330 4.279111 6.590334 2.096600 3.149064 2.770046 6.287005 2.638374 1.105655 2.200661 4.140608 3.039246 3.696750 4.270959 4.765370 4.970047 5.017179 4.977394 6.345987 6.856462 1.825116 0.000000 5.430068 5.441850 8.971253 3.939282 3.202157 1.020484 4.501972 4.890761 2.544318 2.116976 2.079649 5.613140 5.618300 6.840013 6.844311 7.352425 2.553334 3.379272 3.942369 4.707503 2.632810 2.631184 0.000000 2.872231 5.612768 2.845687 4.578228 6.949518 7.619303 10.784602 3.427048 5.332337 6.606274 8.942017 2.168559 3.906707 1.092755 3.441749 2.173946 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5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22403 0.97453 1.00951 1.09237 0.92011 1.79851 1.78812 1.80220 0.22693 0.22786 0.22729 0.87764 0.74507 0.91726 0.82482 0.60802 0.94101 0.74382 1.22403 0.97453 1.00951 1.09235 0.92006 1.79867 1.78796 1.80221 0.22692 0.22787 0.22729 0.87961 0.74293 0.91741 0.82818 0.60468 0.94127 0.74382 1.22404 0.97438 1.00991 1.08941 0.92475 1.78331 1.80378 1.80184 0.22822 0.22671 0.22752 0.68397 0.94244 0.91066 0.51813 0.94680 0.94580 1.13232 0.85935 0.94374 0.92108 0.96418 1.38728 1.09056 0.14690 0.45184 0.32719 1.13245 0.85920 0.97705 0.83389 1.32025 1.00902 1.08223 0.40557 0.35355 0.18327 1.15916 0.83109 0.82201 0.76357 0.96113 1.17296 0.97928 0.13278 0.49889 0.15865 1.15977 0.83031 0.89301 0.73715 0.95700 0.80712 1.15895 -0.09260 0.28536 0.24923 1.17429 0.81391 0.76370 0.21804 0.79817 0.93004 0.85173 -0.01577 -0.27360 0.16117 1.17435 0.81403 0.74080 0.69344 0.82017 0.98033 0.81633 0.08442 0.19708 0.11547 1.17447 0.81409 0.79110 0.23318 0.89560 0.74987 0.86666 0.07160 0.14509 0.06062 1.17439 0.81411 0.76827 0.28321 0.81710 0.80617 0.95624 -0.11101 0.20487 -0.18495 1.17432 0.81389 0.74839 0.65333 0.92695 0.84002 0.85112 0.04913 -0.03191 0.26247 1.17432 0.81389 0.74841 0.65338 0.92800 0.83888 0.85120 0.04959 -0.03254 0.26244 1.17431 0.81405 0.74857 0.50560 0.90131 0.93711 0.80198 0.03058 0.10257 0.20814 1.17431 0.81405 0.74858 0.50560 0.90178 0.93661 0.80202 0.03223 0.10098 0.20825 1.17435 0.81401 0.75372 0.61473 0.80373 0.96089 0.83961 -0.06257 -0.00592 0.24234 1.17433 0.81412 0.75253 0.51277 0.92969 0.78095 0.92889 0.05655 0.25061 0.16016 1.17438 0.81410 0.76287 0.54332 0.89710 0.75948 0.94375 0.13487 0.21215 0.18244 1.17438 0.81413 0.75917 0.49164 0.92871 0.75757 0.93885 0.00923 0.23913 0.03555 1.17440 0.81421 0.76586 0.50221 0.94050 0.76425 0.88975 0.15258 0.22480 0.13929 0.50961 0.24537 0.50964 0.24563 0.49845 0.20084 0.50738 0.21293 0.50738 0.21294 0.51864 0.24634 0.50062 0.18418 0.51645 0.24928 0.51610 0.23970 -1.0985 0.0063 -7.0254 7.1108 -134.6874 -134.6551 -136.3624 0.0255 -18.2875 -0.0395 0.5476 0.5799 -1.1274 0.0255 -18.2875 -0.0395 262.3408 -0.0126 -12.9553 45.0255 0.2445 -81.8348 79.9780 0.0872 5.2680 0.0877 -13060.1922 -1400.8868 -525.1151 -3.0446 -532.7993 0.0871 0.8689 -120.4619 0.8919 -2445.0440 -2382.5809 -339.6466 0.2787 13.7650 0.0177 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 0 322.5102999999998 AuxInfo=1/0/N:19,17,20,14,15,18,9,16,11,12,13,10,8,3,1,2,7,6,5,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.1/rA:29ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4;s4;s5s6s9;s6;s1s8;s2s8;s12;s13;s3s14s15;s11;s7s11;s17;s7s19;s9;s9;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.560041 0.000000 5.551121 5.551138 0.000000 3.043431 3.043278 6.037025 0.000000 4.824343 4.833110 8.743921 2.710209 0.000000 5.443880 5.445222 9.263455 3.679769 2.352069 0.000000 8.450391 8.456544 12.759187 6.790638 4.236717 3.760225 0.000000 2.784870 2.784830 4.641412 1.399697 4.109877 4.835240 8.146901 0.000000 3.586067 3.586962 6.861000 1.467440 2.473053 2.433000 5.944647 2.414833 0.000000 4.515628 4.521131 8.313759 2.429625 1.253674 1.400519 4.446657 3.724078 1.543744 0.000000 6.643228 6.645398 10.674247 4.958423 2.994738 1.422138 2.444959 6.192705 3.821984 2.539050 0.000000 1.810774 4.091350 4.085323 2.456843 4.994905 5.645188 8.959494 1.418526 3.310658 4.607179 6.994966 0.000000 4.091364 1.810795 4.085287 2.456799 4.998635 5.645832 8.962082 1.418519 3.311158 4.609593 6.995940 2.420893 0.000000 2.780181 4.631491 2.782742 3.752627 6.371813 6.956823 10.349287 2.476517 4.589119 5.964282 8.333650 1.407864 2.820698 0.000000 4.631483 2.780234 2.782705 3.752594 6.374785 6.957371 10.351573 2.476516 4.589502 5.966189 8.334497 2.820711 1.407857 2.467809 0.000000 4.082209 4.082244 1.815520 4.222202 6.930384 7.499263 10.951575 2.825906 5.079215 6.509067 8.900498 2.412063 2.412048 1.408238 1.408232 0.000000 7.615824 7.614541 11.541862 6.115517 4.394342 2.435820 2.829223 7.239571 4.824812 3.777918 1.420396 7.988074 7.987628 9.269065 9.268695 9.820415 0.000000 7.177371 7.183639 11.395733 5.432278 2.934139 2.513914 1.363708 6.784069 4.591583 3.084311 1.426780 7.610811 7.613446 8.996785 8.999060 9.587879 2.442891 0.000000 8.854273 8.853983 12.925801 7.375457 5.367252 3.725072 2.438614 8.560221 6.153228 4.972640 2.440809 9.313443 9.313406 10.620186 10.620172 11.190056 1.407765 2.783811 0.000000 9.186906 9.190031 13.447017 7.624440 5.261811 4.204497 1.364114 8.918672 6.586814 5.202125 2.782613 9.705901 9.707261 11.068735 11.069960 11.664040 2.427917 2.346910 1.414311 0.000000 4.410171 3.062809 6.793229 2.121873 3.183325 2.711047 6.299678 2.704453 1.110153 2.188060 4.079233 3.773916 3.139904 4.863780 4.380433 5.080221 4.905502 4.989595 6.261194 6.820454 0.000000 3.062178 4.408326 6.789617 2.122032 3.182610 2.713449 6.300985 2.702367 1.110136 2.187874 4.081624 3.137470 3.771336 4.377355 4.860617 5.076836 4.909118 4.990649 6.264521 6.822778 1.809813 0.000000 5.469502 5.466925 9.011204 3.910521 3.227636 1.025029 4.520826 4.847133 2.478772 2.074084 2.076235 5.587840 5.586834 6.806145 6.805330 7.312160 2.543942 3.391014 3.946732 4.718779 2.501903 2.505872 0.000000 2.916951 5.723655 2.925582 4.633082 7.134934 7.685563 11.033699 3.464045 5.407610 6.737031 9.036652 2.179743 3.912860 1.092165 3.457848 2.185008 9.937546 9.700664 11.276065 11.736138 5.768541 5.034769 7.513538 0.000000 5.723635 2.917036 2.925510 4.633028 7.139621 7.686435 11.037486 3.464035 5.408178 6.740010 9.038027 3.912862 2.179734 3.457835 1.092154 2.184990 9.936931 9.704390 11.276037 11.738176 5.037736 5.765355 7.512229 4.361706 0.000000 7.560912 7.556438 11.231117 6.195174 4.917554 2.660851 3.926912 7.166924 4.790596 4.059600 2.191279 7.861088 7.859310 9.059667 9.058124 9.576693 1.097695 3.447005 2.178055 3.429392 4.727766 4.732306 2.320069 9.706897 9.704347 0.000000 6.751435 6.760907 10.962436 4.927555 2.246717 2.784308 2.099246 6.321051 4.361070 2.821777 2.192951 7.161678 7.165615 8.556028 8.559382 9.146949 3.440724 1.091296 3.874748 3.321333 4.881829 4.881662 3.787917 9.269784 9.275252 4.364615 0.000000 9.677683 9.675539 13.665694 8.293223 6.413875 4.614052 3.420319 9.417776 7.003033 5.930445 3.441109 10.140316 10.139513 11.409173 11.408469 11.967289 2.181185 3.877678 1.094400 2.183693 7.031990 7.035824 4.657122 12.043351 12.042169 2.521332 4.968271 0.000000 10.214777 10.218252 14.535446 8.683785 6.251789 5.299365 2.091817 9.992548 7.674468 6.270427 3.877294 10.776162 10.777667 12.145623 12.146992 12.748973 3.432154 3.317733 2.191790 1.095384 7.906926 7.909198 5.802083 12.803283 12.805576 4.352645 4.185930 2.536537 0.000000 0.6249922 0.0909480 0.0842988 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11325 NPrTT= 56389 LenC2= 8757 LenP2D= 27004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.13D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2139.31115239451 -2139.22493641301 0.086215981498 -2139.50697351292 -0.282037099910 -2139.44686470656 0.060108806359 -2139.61720590466 -0.170341198101 -2139.63373503983 -0.016529135173 -2139.63526928237 -0.001534242540 -2139.63550392182 -0.000234639449 -2139.63551892813 -0.000015006312 -2139.63555409191 -0.000035163781 -2139.63555294704 0.000001144873 -2139.63555464924 -0.000001702198 -2139.63555466428 -0.000000015042 -2139.63555474686 -0.000000082574 -2139.63555475651 -0.000000009649 -2139.63555475689 -0.000000000381 -2139.63555475697 -0.000000000083 -2139.63555475696 0.000000000008 -2139.63555476 18 2.133377106364e+03 -8.613533098496e+03 2.559213791040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654442. IVT= 197204 IEndB= 197204 NGot= 939524096 MDV= 507043987 LenX= 507043987 LenY= 506984982 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32198789e-01 2.48019180e-03 -2.76401467e+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 29 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.023962818 -0.043948929 0.004548626 0.023594388 0.044153569 0.004366770 -0.046728116 -0.000210544 -0.007807010 0.000994960 -0.000029122 0.004018049 0.002905556 -0.000115541 0.069623753 0.004373671 -0.000024170 0.008625926 0.009319533 -0.000033646 0.006215382 -0.001858015 0.000062889 0.004015097 -0.002276994 0.000117958 0.008191375 0.008934253 0.000117677 -0.079048378 -0.015282519 0.000041295 -0.001528957 -0.019920449 0.032180422 -0.003464886 -0.019685917 -0.032358825 -0.003339252 -0.003657922 -0.005991331 -0.000969405 -0.003719690 0.005961234 -0.000991416 0.027258915 0.000124733 0.004708927 -0.002482783 0.000007297 -0.001818777 -0.009394594 -0.000002804 0.012622127 0.008325275 -0.000012293 -0.003487298 0.006484427 -0.000022175 0.004028850 0.003379421 0.000085391 -0.003999832 0.003337359 -0.000123174 -0.003945682 -0.003751150 0.000012849 -0.002040015 -0.000305829 -0.000015037 -0.000268401 -0.000305204 0.000004459 -0.000267118 -0.003076874 0.000017738 -0.005669423 0.005840026 0.000002395 -0.008933731 0.003401218 -0.000002461 -0.002893448 0.000334235 0.000000148 -0.000491851 0.079048378 0.016416241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2139.65736165593 -2139.65741437593 -0.000052720000 -2139.65741404529 0.000000330644 -2139.65741461528 -0.000000569994 -2139.65741466637 -0.000000051082 -2139.65741469013 -0.000000023767 -2139.65741469081 -0.000000000682 -2139.65741469084 -0.000000000029 -2139.65741469082 0.000000000022 -2139.65741469 9 2.132261177041e+03 -8.537217538942e+03 2.521638563716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654442. IVT= 197204 IEndB= 197204 NGot= 939524096 MDV= 507043987 LenX= 507043987 LenY= 506984982 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 V V V -100.731373 -100.731359 -100.728121 -18.814049 -18.763036 -14.068788 -14.005749 -10.032667 -10.008869 -10.002695 -10.002667 -10.001518 -9.991768 -9.978606 -9.955839 -9.955822 -9.940828 -9.939820 -9.939406 -9.930265 -9.210155 -9.210130 -9.207069 -7.036311 -7.036298 -7.033110 -7.022189 -7.022176 -7.021413 -7.021399 -7.018966 -7.018580 -1.002669 -0.975881 -0.893046 -0.865603 -0.855983 -0.819316 -0.814506 -0.765206 -0.749881 -0.722931 -0.702989 -0.701253 -0.667742 -0.607900 -0.592585 -0.586306 -0.569225 -0.548228 -0.515478 -0.505370 -0.489786 -0.473773 -0.466481 -0.453992 -0.451260 -0.437104 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10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74385 1.22400 0.97489 1.00989 1.09395 0.92553 1.79855 1.78629 1.80231 0.22736 0.22852 0.22759 0.87274 0.71504 0.91504 0.86260 0.63322 0.95693 0.74385 1.22400 0.97489 1.00989 1.09394 0.92553 1.79858 1.78624 1.80234 0.22736 0.22852 0.22759 0.87309 0.71435 0.91538 0.86317 0.63229 0.95744 0.74384 1.22401 0.97474 1.01020 1.09166 0.92762 1.78236 1.80355 1.80143 0.22883 0.22704 0.22781 0.66470 0.93576 0.90224 0.56579 0.96314 0.95049 1.13234 0.85935 0.94507 0.92006 0.94306 1.38725 1.09864 0.14350 0.45181 0.34172 1.13255 0.85913 0.98001 0.85740 1.32047 1.00708 1.04349 0.42266 0.36697 0.20198 1.15914 0.83111 0.82236 0.75622 0.96562 1.17238 0.98250 0.12360 0.48997 0.15295 1.15981 0.83029 0.89459 0.74758 0.96139 0.80611 1.14121 -0.05931 0.28675 0.22878 1.17434 0.81397 0.76356 0.25369 0.79956 0.91901 0.83974 -0.00431 -0.27211 0.16365 1.17436 0.81407 0.73860 0.69339 0.80326 0.97751 0.82376 0.08225 0.18008 0.13166 1.17452 0.81414 0.78947 0.25257 0.88469 0.74333 0.85606 0.08962 0.16026 0.04757 1.17439 0.81414 0.76778 0.28764 0.80994 0.80694 0.95691 -0.11221 0.20526 -0.18597 1.17447 0.81390 0.74466 0.69784 0.90356 0.79895 0.84200 0.04539 -0.03588 0.25276 1.17447 0.81390 0.74466 0.69790 0.90379 0.79849 0.84221 0.04536 -0.03595 0.25282 1.17434 0.81407 0.75157 0.51559 0.89150 0.94037 0.79725 0.03474 0.10300 0.20441 1.17434 0.81407 0.75157 0.51557 0.89161 0.94018 0.79735 0.03505 0.10252 0.20463 1.17448 0.81402 0.74960 0.65260 0.76512 0.94778 0.82706 -0.03193 -0.04368 0.23390 1.17436 0.81414 0.75248 0.52464 0.92638 0.77655 0.91915 0.06466 0.25322 0.14374 1.17439 0.81411 0.76415 0.53661 0.88452 0.75829 0.95035 0.14221 0.21330 0.17935 1.17441 0.81415 0.75889 0.50306 0.91987 0.75425 0.93664 -0.00465 0.24032 0.05295 1.17442 0.81422 0.76683 0.50521 0.94548 0.76008 0.87937 0.14877 0.22589 0.13324 0.50818 0.25061 0.50817 0.25059 0.49720 0.19670 0.50557 0.20771 0.50557 0.20770 0.51462 0.25714 0.50691 0.17726 0.51326 0.25372 0.51554 0.23895 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 Cl Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H 0.001707 0.001586 -0.025198 -0.222798 -0.191738 -0.455854 0.002793 0.548912 -0.418939 0.187775 0.475174 -0.237646 -0.237666 -0.226840 -0.226889 -0.088947 -0.349328 -0.417294 -0.149886 -0.353519 0.241214 0.241239 0.306099 0.286723 0.286725 0.228241 0.315826 0.233019 0.245510 0.00000 -3.48363893e-01 -1.02549094e-03 -2.89052045e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8855 -0.0026 -7.3470 7.4001 -135.3511 -135.9561 -138.4569 0.0258 -18.8416 -0.0261 1.2370 0.6319 -1.8689 0.0258 -18.8416 -0.0261 271.2798 -0.0847 -12.1467 49.2794 0.1799 -87.6076 85.7181 0.0394 4.6796 0.0182 -13643.5954 -1487.6797 -594.2797 -1.7086 -687.1118 -2.0617 1.7685 -202.3489 1.8256 -2540.3319 -2475.2216 -365.7494 -0.0703 -6.3705 -0.7062 0 -2139.6574147 6.775E-9 6.699E-5 0.9196657,0.4698067,-1.3894724,0.0191609,-14.0082792,-0.0194255 C01 [X(C13H9Cl3N2O2)] -0.3483639 -0.0010255 -2.8905204 @ 0.000033022 -0.000065473 0.000011332 0.000030175 0.000064861 0.000010594 -0.000077343 -0.000000787 -0.000016399 -0.000043101 -0.000009014 -0.000082313 0.000024800 -0.000109316 0.000222015 0.000132317 -0.000055821 -0.000022850 0.000064193 0.000000787 0.000030112 -0.000116024 0.000001935 0.000007035 -0.000009361 -0.000081519 -0.000060415 -0.000012741 0.000278325 -0.000131290 -0.000109058 -0.000013460 -0.000000986 -0.000021828 -0.000073176 -0.000006570 -0.000016617 0.000073049 -0.000005705 0.000135906 0.000175948 0.000036491 0.000136707 -0.000175288 0.000037855 -0.000112537 -0.000001029 -0.000038924 0.000015186 -0.000001312 0.000033119 -0.000011961 -0.000003585 0.000019435 0.000056734 0.000002721 -0.000023676 0.000006025 0.000001420 0.000004375 -0.000005401 0.000002272 0.000025064 -0.000030147 -0.000007255 0.000016363 -0.000035012 -0.000008429 0.000029504 -0.000020232 -0.000047998 -0.000010825 -0.000021159 0.000050432 -0.000011385 -0.000015984 -0.000001271 -0.000030796 0.000019577 0.000003603 -0.000032742 0.000002331 -0.000000022 -0.000011208 0.000001533 -0.000000598 0.000002792 322.5102999999998 AuxInfo=1/0/N:19,17,20,14,15,18,9,16,11,12,13,10,8,3,1,2,7,6,5,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.1/rA:29ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4;s4;s5s6s9;s6;s1s8;s2s8;s12;s13;s3s14s15;s11;s7s11;s17;s7s19;s9;s9;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000293787 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H9Cl3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.5102999999998 0 1 AuxInfo=1/0/N:19,17,20,14,15,18,9,16,11,12,13,10,8,3,1,2,7,6,5,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.1/rA:29ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4;s4;s5s6s9;s6;s1s8;s2s8;s12;s13;s3s14s15;s11;s7s11;s17;s7s19;s9;s9;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23975.inp" -scrdir="/scratch/" chk=000293787-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 000293787 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 35 35 35 16 16 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 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 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| 0.000278 0.000066 0.011695 0.002944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.224243e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.6604318535 242 552 242 84 84 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 29 29 29 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 0 322.5102999999998 AuxInfo=1/0/N:19,17,20,14,15,18,9,16,11,12,13,10,8,3,1,2,7,6,5,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.1/rA:29ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4;s4;s5s6s9;s6;s1s8;s2s8;s12;s13;s3s14s15;s11;s7s11;s17;s7s19;s9;s9;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.560040 0.000000 5.551121 5.551137 0.000000 3.043431 3.043278 6.037024 0.000000 4.824343 4.833110 8.743921 2.710209 0.000000 5.443880 5.445222 9.263455 3.679769 2.352069 0.000000 8.450391 8.456545 12.759186 6.790638 4.236718 3.760224 0.000000 2.784869 2.784830 4.641412 1.399697 4.109876 4.835240 8.146901 0.000000 3.586067 3.586962 6.860999 1.467439 2.473054 2.433001 5.944648 2.414833 0.000000 4.515628 4.521131 8.313759 2.429625 1.253674 1.400519 4.446657 3.724078 1.543745 0.000000 6.643228 6.645398 10.674247 4.958422 2.994738 1.422137 2.444960 6.192705 3.821985 2.539050 0.000000 1.810773 4.091350 4.085323 2.456843 4.994905 5.645188 8.959494 1.418526 3.310657 4.607179 6.994966 0.000000 4.091364 1.810795 4.085287 2.456799 4.998635 5.645833 8.962083 1.418520 3.311158 4.609593 6.995940 2.420893 0.000000 2.780181 4.631491 2.782742 3.752627 6.371813 6.956823 10.349287 2.476518 4.589119 5.964283 8.333650 1.407865 2.820698 0.000000 4.631482 2.780234 2.782704 3.752594 6.374785 6.957372 10.351574 2.476516 4.589502 5.966190 8.334497 2.820711 1.407856 2.467808 0.000000 4.082209 4.082244 1.815519 4.222202 6.930384 7.499263 10.951575 2.825907 5.079215 6.509067 8.900498 2.412064 2.412049 1.408237 1.408233 0.000000 7.615823 7.614540 11.541861 6.115517 4.394341 2.435819 2.829223 7.239570 4.824811 3.777917 1.420395 7.988073 7.987628 9.269065 9.268694 9.820415 0.000000 7.177370 7.183639 11.395733 5.432278 2.934139 2.513914 1.363708 6.784068 4.591583 3.084311 1.426781 7.610810 7.613447 8.996785 8.999060 9.587880 2.442891 0.000000 8.854272 8.853982 12.925801 7.375456 5.367251 3.725072 2.438614 8.560220 6.153228 4.972639 2.440809 9.313443 9.313406 10.620186 10.620171 11.190056 1.407765 2.783811 0.000000 9.186905 9.190030 13.447017 7.624440 5.261811 4.204496 1.364114 8.918672 6.586814 5.202124 2.782613 9.705900 9.707261 11.068734 11.069960 11.664039 2.427917 2.346910 1.414311 0.000000 4.410171 3.062809 6.793229 2.121874 3.183325 2.711047 6.299678 2.704453 1.110153 2.188060 4.079232 3.773916 3.139905 4.863780 4.380433 5.080222 4.905501 4.989595 6.261193 6.820453 0.000000 3.062178 4.408326 6.789617 2.122033 3.182611 2.713449 6.300985 2.702368 1.110136 2.187875 4.081624 3.137470 3.771337 4.377355 4.860617 5.076836 4.909117 4.990649 6.264521 6.822777 1.809813 0.000000 5.469501 5.466924 9.011204 3.910520 3.227637 1.025030 4.520827 4.847132 2.478772 2.074084 2.076236 5.587839 5.586835 6.806145 6.805330 7.312160 2.543942 3.391015 3.946732 4.718779 2.501902 2.505871 0.000000 2.916951 5.723655 2.925582 4.633083 7.134935 7.685563 11.033700 3.464046 5.407610 6.737032 9.036652 2.179743 3.912861 1.092166 3.457848 2.185009 9.937545 9.700664 11.276065 11.736138 5.768541 5.034769 7.513538 0.000000 5.723635 2.917036 2.925510 4.633029 7.139622 7.686436 11.037487 3.464036 5.408178 6.740010 9.038028 3.912863 2.179734 3.457835 1.092154 2.184991 9.936930 9.704390 11.276037 11.738176 5.037737 5.765355 7.512229 4.361706 0.000000 7.560912 7.556438 11.231117 6.195173 4.917554 2.660850 3.926912 7.166924 4.790595 4.059599 2.191279 7.861087 7.859310 9.059667 9.058124 9.576693 1.097695 3.447005 2.178055 3.429392 4.727765 4.732305 2.320069 9.706897 9.704347 0.000000 6.751435 6.760907 10.962436 4.927555 2.246717 2.784308 2.099246 6.321050 4.361071 2.821777 2.192951 7.161677 7.165615 8.556028 8.559382 9.146949 3.440723 1.091296 3.874748 3.321333 4.881829 4.881662 3.787917 9.269785 9.275253 4.364615 0.000000 9.677682 9.675539 13.665694 8.293223 6.413875 4.614051 3.420319 9.417775 7.003033 5.930445 3.441108 10.140315 10.139514 11.409173 11.408469 11.967289 2.181186 3.877678 1.094400 2.183693 7.031989 7.035823 4.657123 12.043351 12.042169 2.521332 4.968271 0.000000 10.214777 10.218251 14.535445 8.683785 6.251789 5.299365 2.091816 9.992548 7.674469 6.270426 3.877294 10.776162 10.777667 12.145623 12.146992 12.748973 3.432154 3.317732 2.191791 1.095384 7.906925 7.909198 5.802084 12.803284 12.805576 4.352645 4.185929 2.536537 0.000000 C13H9Cl3N2O2 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 0 322.5102999999998 AuxInfo=1/0/N:19,17,20,14,15,18,9,16,11,12,13,10,8,3,1,2,7,6,5,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.1/rA:29ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4;s4;s5s6s9;s6;s1s8;s2s8;s12;s13;s3s14s15;s11;s7s11;s17;s7s19;s9;s9;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6249923 0.0909481 0.0842988 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= 11325 NPrTT= 56389 LenC2= 8757 LenP2D= 27004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.13D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2139.35130541600 -2138.75200096379 0.599304452210 -2139.39687806471 -0.644877100915 -2139.60726255847 -0.210384493765 -2139.64304129149 -0.035778733016 -2139.65539869652 -0.012357405032 -2139.65696333795 -0.001564641429 -2139.65711322239 -0.000149884443 -2139.65715097644 -0.000037754048 -2139.65716433015 -0.000013353709 -2139.65717034417 -0.000006014025 -2139.65740902041 -0.000238676237 -2139.65740872146 0.000000298949 -2139.65740912884 -0.000000407379 -2139.65740941960 -0.000000290757 -2139.65740946755 -0.000000047956 -2139.65740946908 -0.000000001522 -2139.65740946917 -0.000000000096 -2139.65740946924 -0.000000000065 -2139.65740947 19 2.132261217389e+03 -8.537217764753e+03 2.521638706042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654834. IVT= 197596 IEndB= 197596 NGot= 939524096 MDV= 507043595 LenX= 507043595 LenY= 506984590 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= 29403 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439466240. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.47D-14 1.11D-09 XBig12= 5.45D+02 1.18D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.11D-09 XBig12= 1.39D+02 2.47D+00. 87 vectors produced by pass 2 Test12= 1.47D-14 1.11D-09 XBig12= 9.74D-01 1.64D-01. 87 vectors produced by pass 3 Test12= 1.47D-14 1.11D-09 XBig12= 1.79D-03 6.34D-03. 83 vectors produced by pass 4 Test12= 1.47D-14 1.11D-09 XBig12= 4.15D-07 6.22D-05. 23 vectors produced by pass 5 Test12= 1.47D-14 1.11D-09 XBig12= 5.05D-11 8.14D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.11D-09 XBig12= 1.72D-14 3.06D-08. 1 vectors produced by pass 7 Test12= 1.47D-14 1.11D-09 XBig12= 5.24D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 458 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.360 -0.017 154.064 8.227 0.146 128.776 490.657 -0.017 291.499 24.932 0.528 277.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949S 2018-04-16T14:08:50.000+02:00 -100.73137 -100.73136 -100.72812 -18.81405 -18.76303 -14.06879 -14.00575 -10.03266 -10.00887 -10.00270 -10.00267 -10.00152 -9.99177 -9.97860 -9.95584 -9.95582 -9.94083 -9.93982 -9.93941 -9.93027 -9.21015 -9.21013 -9.20707 -7.03631 -7.03630 -7.03311 -7.02219 -7.02218 -7.02141 -7.02140 -7.01896 -7.01858 -1.00267 -0.97588 -0.89305 -0.86560 -0.85598 -0.81932 -0.81451 -0.76521 -0.74988 -0.72293 -0.70299 -0.70125 -0.66774 -0.60790 -0.59258 -0.58631 -0.56923 -0.54823 -0.51548 -0.50537 -0.48979 -0.47377 -0.46648 -0.45399 -0.45126 -0.43710 -0.43602 -0.42301 -0.40782 -0.39930 -0.39190 -0.38473 -0.37736 -0.37361 -0.37317 -0.35255 -0.34816 -0.34368 -0.33930 -0.32483 -0.30066 -0.29657 -0.29587 -0.28744 -0.28428 -0.26366 -0.25901 -0.24994 -0.24150 -0.22823 -0.22024 -0.20476 -0.08194 -0.07860 -0.07515 -0.07493 -0.06717 -0.02646 -0.01953 -0.01476 0.00698 0.03819 0.05370 0.07816 0.07818 0.09907 0.10544 0.11470 0.12391 0.12914 0.12939 0.13784 0.14676 0.15118 0.16416 0.17837 0.18333 0.18922 0.19982 0.22523 0.23269 0.23455 0.24543 0.25011 0.25069 0.25139 0.26869 0.28726 0.29272 0.29772 0.30477 0.30629 0.31581 0.31779 0.32183 0.32542 0.33118 0.33810 0.34028 0.34516 0.36231 0.36810 0.36935 0.37193 0.37810 0.38178 0.38306 0.38568 0.39722 0.39818 0.39832 0.40923 0.43559 0.43935 0.44362 0.46603 0.48088 0.49037 0.49826 0.49917 0.52903 0.54346 0.55215 0.56293 0.57393 0.57991 0.58865 0.60184 0.60944 0.61298 0.62696 0.63509 0.64066 0.65012 0.66447 0.67627 0.67662 0.69602 0.70833 0.73963 0.73968 0.76907 0.76930 0.77533 0.80303 0.81542 0.82745 0.85495 0.86437 0.87280 0.88841 0.89625 0.90626 0.92170 0.93299 0.95248 0.96251 0.97079 0.98017 1.00387 1.01687 1.05493 1.07492 1.08864 1.12245 1.14229 1.14961 1.15427 1.21096 1.24169 1.27193 1.33230 1.33911 1.37032 1.41303 1.47057 1.65897 1.74247 5.84668 5.85759 5.86184 5.87712 5.87812 5.88222 5.89211 5.90231 5.90597 8.69961 8.83677 8.84284 22.21239 22.29978 22.40817 22.47501 22.48702 22.52291 22.56080 22.57110 22.60954 22.61630 22.62908 22.69509 22.73453 31.47496 31.51415 41.52191 41.53595 217.58590 217.74928 217.75398 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 Cl Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H 0.001701 0.001578 -0.025198 -0.222803 -0.191761 -0.455858 0.002789 0.548887 -0.418903 0.187807 0.475185 -0.237639 -0.237655 -0.226832 -0.226880 -0.088937 -0.349305 -0.417321 -0.149901 -0.353515 0.241201 0.241228 0.306094 0.286718 0.286722 0.228236 0.315832 0.233021 0.245510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl O O N N C C C C C C C C C C C C C 0.001701 0.001578 -0.025198 -0.222803 -0.191761 -0.149763 0.002789 0.548887 0.063526 0.187807 0.475185 -0.237639 -0.237655 0.059885 0.059842 -0.088937 -0.121069 -0.101489 0.083120 -0.108005 0.00000 3.95768626e-01 1.09461942e-02 2.88441112e+00 3.04360095e+02 -1.66824951e-02 1.54063966e+02 8.22707863e+00 1.46472760e-01 1.28776055e+02 -50.7919 -7.8938 -0.0014 -0.0013 -0.0011 0.4213 3.6173 9.2380 13.2439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.7804 8.2015 12.9905 26.6407 61.0167 63.2550 76.6210 113.8588 138.0141 173.0069 179.5456 196.7934 213.3079 226.2648 258.1102 273.6482 330.4056 348.0091 376.1253 402.5344 406.9696 414.5117 495.8497 504.1996 537.6630 559.9272 570.4290 572.2713 608.1456 622.5054 676.0834 703.1091 714.6289 754.9243 757.4553 806.5726 810.1901 837.1049 853.9250 861.3415 906.4034 924.7078 944.9319 971.0435 985.5174 992.3093 998.0572 1031.6611 1052.4546 1105.7330 1120.8093 1154.6157 1179.5726 1198.2323 1201.1101 1227.3207 1253.7875 1309.5833 1328.5811 1340.0993 1345.5578 1371.5506 1407.9610 1422.5804 1452.6750 1457.2903 1498.7457 1551.9428 1569.8371 1573.0095 1588.0161 1662.2153 2949.1676 3007.0583 3113.8035 3138.5353 3166.7872 3187.9053 3189.2794 3194.3332 3490.0521 3.3648 6.0820 7.6488 14.0704 5.4621 4.8724 9.0493 12.0606 12.0608 24.0359 11.5274 4.9236 11.0606 3.6832 10.8579 7.4897 6.7619 32.5054 9.4340 3.2245 7.9976 10.5439 3.3540 5.0553 6.7240 4.2731 6.6818 3.2741 7.6651 1.2371 7.7799 6.4402 1.9836 11.2337 7.5727 7.3833 1.7460 7.3559 1.4214 1.3601 1.3383 6.4660 1.4287 1.3912 1.9323 4.8349 5.7713 2.8716 3.3022 2.9037 1.5524 2.8310 1.5068 1.3178 1.0666 3.9424 2.1956 4.2858 1.4792 5.7238 1.4774 4.6106 2.1590 2.8146 1.2561 1.9277 2.2072 9.6120 3.7953 7.8420 5.9165 6.4924 1.0542 1.1056 1.0904 1.0896 1.0994 1.0932 1.0940 1.0939 1.0762 0.0051 0.0002 0.0008 0.0059 0.0120 0.0115 0.0313 0.0921 0.1354 0.4239 0.2189 0.1123 0.2965 0.1111 0.4262 0.3304 0.4349 2.3195 0.7863 0.3078 0.7804 1.0674 0.4859 0.7572 1.1452 0.7893 1.2810 0.6318 1.6703 0.2825 2.0952 1.8758 0.5968 3.7721 2.5598 2.8300 0.6753 3.0370 0.6107 0.5945 0.6478 3.2576 0.7516 0.7729 1.1057 2.8050 3.3871 1.8007 2.1550 2.0917 1.1490 2.2236 1.2352 1.1148 0.9066 3.4989 2.0336 4.3306 1.5383 6.0563 1.5759 5.1102 2.5216 3.3559 1.5618 2.4120 2.9212 13.6400 5.5106 11.4325 8.7908 10.5689 5.4023 5.8904 6.2292 6.3236 6.4958 6.5459 6.5561 6.5766 7.7231 0.7876 4.9742 5.6140 0.4852 4.7020 0.1507 0.5004 0.6918 0.1077 0.2862 1.1732 0.0103 2.0982 0.2801 1.2715 2.2052 2.8789 0.4408 9.1182 3.8302 5.2133 5.6946 8.5104 0.0068 6.4852 13.2195 1.0400 0.2998 1.4926 49.3685 18.9520 17.2587 43.3102 78.5563 49.7940 14.2905 59.4105 2.1363 41.8485 0.0082 0.2720 30.5503 11.9508 0.4466 0.1446 19.6691 33.8773 0.5115 40.4556 48.4015 17.1395 123.7369 5.0643 21.2162 0.3506 128.1979 34.8015 96.7096 21.0506 16.4020 4.3078 23.3649 153.1803 273.5822 3.1475 68.8805 310.2095 63.1666 63.6642 44.3481 54.9113 138.6531 46.4320 12.1122 14.3617 11.7880 27.5993 2.7719 0.7842 1.9235 8.6681 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.03 -0.04 0.02 -0.03 -0.04 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