Gaussian 09 GINC-KIMIK2063 CBGUSER 000052049 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 281.07259999999985 0 1 AuxInfo=1/0/N:19,16,12,6,13,11,14,18,9,7,17,15,8,10,5,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30ClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s1s11s14;s12;s2s13s16;s3s4;s18;s6;s6;s11;s12;s13;s14;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27884.inp" -scrdir="/scratch/" chk=000052049.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052049 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 16 16 18 19 19 19 15 17 18 10 18 27 7 8 10 7 9 20 21 11 9 12 13 14 15 22 16 23 17 24 15 25 17 26 19 28 29 30 1.7231 1.7231 1.2268 1.3944 1.4019 1.0037 1.4131 1.4471 1.3848 1.5143 1.5145 1.0938 1.0938 1.3839 1.413 1.3849 1.3838 1.3983 1.3958 1.0853 1.3982 1.0762 1.396 1.0851 1.4056 1.0808 1.4056 1.0881 1.5081 1.0937 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 18 7 7 8 7 7 7 9 9 20 5 5 6 5 5 9 6 6 8 4 4 5 7 7 15 8 8 16 9 9 17 10 10 15 1 1 11 12 12 17 2 2 13 3 3 4 18 18 18 28 28 29 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 19 19 19 18 27 27 8 10 10 9 20 21 20 21 21 6 11 11 9 12 12 8 13 13 5 14 14 15 22 22 16 23 23 17 24 24 15 25 25 11 14 14 17 26 26 13 16 16 4 19 19 28 29 30 29 30 30 128.1539 117.7251 114.121 108.6225 120.5317 130.8458 101.7601 110.7487 110.752 110.7405 110.7418 111.6927 110.4965 121.4894 128.0141 108.6337 130.843 120.5233 110.4872 128.0063 121.5065 122.9799 118.7568 118.2632 117.9632 120.5128 121.5241 118.2585 126.2346 115.5068 117.9524 120.525 121.5225 120.9398 123.6061 115.4541 119.5959 119.5914 120.8127 120.9503 118.8713 120.1784 119.6381 119.553 120.8089 127.4093 120.8014 111.789 109.76 109.8182 109.8355 108.9645 109.5379 108.9044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 18 18 27 27 10 10 27 27 8 8 10 10 7 7 10 10 7 7 8 8 9 9 20 20 21 21 7 7 20 20 21 21 5 5 6 6 5 5 12 12 5 5 9 9 6 6 8 8 4 4 5 5 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 12 12 26 26 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 10 10 10 10 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 19 5 14 5 14 3 19 3 19 6 11 6 11 9 12 9 12 4 14 4 14 5 11 5 11 5 11 8 13 8 13 8 13 15 22 15 22 6 13 6 13 16 23 16 23 17 24 17 24 15 25 15 25 1 14 1 14 17 26 17 26 2 16 2 16 1 11 1 11 2 13 2 13 28 29 30 28 29 30 179.9517 -0.0045 0.0242 -179.932 0.1903 -179.9967 -179.88 -0.067 0.0023 -179.9862 179.9883 -0.0002 -0.0043 179.9895 -179.9884 0.0055 -179.9468 0.0096 0.0357 179.992 0.0004 179.9879 -117.7541 62.2334 117.758 -62.2545 -0.0031 -179.9977 117.7574 -62.2372 -117.768 62.2374 -0.0091 179.9989 -179.9954 0.0126 0.0046 179.9996 -179.9899 0.005 -179.9887 0.0198 0.0045 -179.987 179.9844 -0.0004 -0.0096 -179.9944 179.9485 -0.0381 -0.0097 -179.9963 -179.9817 0.0089 0.0102 -179.9992 -0.0091 -179.9972 179.9833 -0.0048 -179.9969 0.0049 -0.0123 179.9895 179.9911 0.0005 -0.0213 179.9881 -179.9937 0.0045 -0.0058 179.9924 118.6276 -1.1422 -120.8848 -61.1994 179.0308 59.2881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 10440 NPrTT= 52433 LenC2= 9010 LenP2D= 29117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.78D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00639 0.00896 0.01390 0.01561 0.01665 0.01708 0.01755 0.01764 0.01852 0.01964 0.02047 0.02057 0.02062 0.02089 0.02090 0.02096 0.02115 0.02211 0.02218 0.02218 0.02229 0.02230 0.03437 0.04889 0.06250 0.07133 0.07466 0.08502 0.09275 0.12005 0.15220 0.16000 0.16000 0.16002 0.16013 0.16068 0.16235 0.16278 0.17227 0.21332 0.22813 0.23292 0.23543 0.23776 0.24026 0.24834 0.24910 0.25000 0.25003 0.25021 0.26456 0.28409 0.30213 0.30736 0.32040 0.33149 0.34259 0.34378 0.34409 0.34422 0.34463 0.35023 0.35352 0.35373 0.35728 0.36331 0.37627 0.38297 0.39989 0.42339 0.43060 0.43395 0.43879 0.44485 0.45509 0.45739 0.45881 0.46249 0.47423 0.47888 0.48800 0.50762 0.60092 0.89906 RFO step: Lambda=-1.20592189D-06. 1 2 3 0.00142292 0.00000292 0.00000000 0.00000157 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.44564 3.44527 2.38716 2.68170 2.65153 1.92574 2.69895 2.80446 2.69967 2.87176 2.86857 2.09246 2.09246 2.65229 2.70988 2.68101 2.65185 2.68747 2.66357 2.06561 2.67264 2.06994 2.66585 2.06752 2.65455 2.06115 2.66091 2.06659 2.88835 2.08995 2.07694 2.08991 2.25311 2.01675 2.01333 1.88921 2.07930 2.31467 1.79603 1.95169 1.95174 1.95244 1.95241 1.86178 1.92764 2.13412 2.22143 1.88599 2.32941 2.06779 1.92591 2.22953 2.12775 2.08320 2.11942 2.08057 2.03923 2.12930 2.11466 2.09848 2.15402 2.03068 2.05698 2.12044 2.10576 2.07911 2.08384 2.12024 2.06765 2.06150 2.15404 2.08452 2.10226 2.09640 2.07710 2.07523 2.13086 2.16145 2.14334 1.97838 1.94173 1.89439 1.94468 1.89619 1.88874 1.89711 -3.14073 0.00103 0.00089 -3.14053 -0.00417 -3.14102 3.13739 0.00055 -0.00024 3.14137 3.14134 -0.00023 0.00024 -3.14117 -3.14135 0.00043 -3.14112 0.00030 0.00046 -3.14130 0.00015 -3.14147 -2.09812 1.04345 2.09840 -1.04321 0.00000 3.14147 2.09775 -1.04396 -2.09779 1.04369 0.00000 -3.14157 -3.14156 0.00004 -0.00014 3.14156 3.14129 -0.00019 3.14158 0.00026 0.00019 -3.14113 -3.14141 0.00014 0.00005 -3.14158 3.14126 -0.00029 -0.00016 3.14147 -3.14151 0.00015 0.00007 -3.14146 -0.00006 -3.14158 3.14128 -0.00024 -3.14157 0.00009 0.00006 -3.14146 3.14159 -0.00007 -0.00005 3.14148 3.14158 -0.00009 -0.00008 3.14144 2.06654 -0.01890 -2.10728 -1.07974 3.11800 1.02963 0.00009 0.00009 0.00009 -0.00001 0.00003 -0.00003 0.00005 0.00019 0.00018 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00005 0.00013 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00008 0.00000 -0.00008 0.00001 0.00002 0.00004 0.00004 0.00000 -0.00005 0.00002 0.00003 -0.00007 -0.00009 0.00016 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00003 -0.00008 -0.00001 0.00013 -0.00012 0.00002 -0.00006 0.00004 0.00012 -0.00013 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00007 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00002 0.00007 -0.00001 -0.00008 -0.00002 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00012 -0.00013 0.00014 -0.00010 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00013 -0.00012 0.00012 0.00011 0.00012 0.00022 0.00030 0.00013 0.00005 -0.00007 -0.00007 -0.00008 0.00014 0.00040 -0.00016 -0.00022 0.00005 0.00005 0.00000 0.00009 0.00017 -0.00006 -0.00005 -0.00011 -0.00005 -0.00016 -0.00001 -0.00004 -0.00003 -0.00018 -0.00001 -0.00010 -0.00002 -0.00013 -0.00004 0.00000 -0.00007 -0.00020 -0.00012 0.00032 -0.00004 -0.00030 0.00034 0.00009 0.00012 0.00012 0.00011 0.00011 -0.00051 0.00002 0.00016 -0.00018 -0.00007 0.00041 -0.00034 -0.00001 -0.00015 0.00016 -0.00014 0.00003 0.00011 0.00002 0.00019 -0.00021 0.00023 -0.00028 0.00005 -0.00001 0.00015 -0.00014 -0.00001 -0.00055 0.00056 0.00000 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0.00001 -0.00005 0.00005 0.00009 0.00010 0.00009 0.00010 0.00016 0.00002 -0.00018 -0.00013 0.00009 0.00004 -0.00007 0.00000 0.00001 -0.00006 -0.00006 0.00017 0.00010 -0.00004 -0.00006 0.00004 -0.00006 0.00002 0.00006 -0.00003 -0.00003 0.00024 -0.00021 -0.00004 -0.00009 -0.00006 0.00015 0.00000 0.00025 -0.00024 -0.00001 -0.00005 0.00006 -0.00007 0.00026 -0.00019 -0.00007 -0.00008 0.00015 -0.00005 0.00005 0.00000 -0.00001 -0.00007 0.00008 0.00020 -0.00008 -0.00012 0.00005 -0.00011 0.00017 -0.00002 -0.00011 0.00002 0.00012 0.00014 0.00009 0.00012 0.00002 -0.00022 0.00004 -0.00020 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00005 0.00003 0.00005 0.00003 0.00001 0.00001 0.00012 0.00012 -0.00010 -0.00010 0.00000 -0.00001 -0.00007 -0.00008 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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0.00000 0.00001 0.00001 0.00002 0.00007 0.00001 0.00006 0.00000 0.00000 0.00002 -0.00014 -0.00012 0.00013 0.00015 0.00000 -0.00001 0.00019 0.00018 -0.00019 -0.00019 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00009 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00007 -0.00010 0.00000 0.00000 -0.00001 0.00000 -0.00332 -0.00337 -0.00334 0.00297 0.00292 0.00295 3.44603 3.44567 2.38731 2.68174 2.65156 1.92573 2.69903 2.80480 2.70000 2.87173 2.86841 2.09252 2.09252 2.65230 2.71000 2.68123 2.65186 2.68750 2.66351 2.06563 2.67259 2.06994 2.66581 2.06757 2.65437 2.06115 2.66075 2.06662 2.88831 2.09001 2.07703 2.08993 2.25306 2.01665 2.01348 1.88904 2.07909 2.31505 1.79605 1.95182 1.95186 1.95249 1.95246 1.86144 1.92776 2.13423 2.22119 1.88595 2.32977 2.06746 1.92597 2.22934 2.12788 2.08330 2.11924 2.08065 2.03916 2.12943 2.11460 2.09870 2.15399 2.03049 2.05696 2.12054 2.10568 2.07903 2.08355 2.12061 2.06757 2.06140 2.15421 2.08443 2.10238 2.09638 2.07705 2.07520 2.13094 2.16134 2.14338 1.97847 1.94183 1.89432 1.94451 1.89621 1.88876 1.89720 -3.14045 0.00138 0.00073 -3.14063 -0.00109 3.13888 3.14091 -0.00230 -0.00024 3.14136 3.14134 -0.00025 0.00024 -3.14115 -3.14134 0.00045 -3.14105 0.00031 0.00052 -3.14130 0.00015 -3.14145 -2.09825 1.04334 2.09854 -1.04306 0.00000 3.14147 2.09794 -1.04378 -2.09797 1.04349 0.00002 -3.14156 -3.14157 0.00003 -0.00015 3.14157 3.14128 -0.00019 3.14157 0.00027 0.00019 -3.14111 -3.14140 0.00015 0.00005 -3.14158 3.14121 -0.00026 -0.00015 3.14156 -3.14154 0.00015 0.00005 -3.14145 -0.00005 -3.14158 3.14127 -0.00026 -3.14157 0.00009 0.00006 -3.14146 -3.14158 -0.00009 -0.00011 3.14138 3.14157 -0.00009 -0.00009 3.14143 2.06322 -0.02227 -2.11062 -1.07677 3.12092 1.03258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000052 0.006961 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.261438e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 16 16 18 19 19 19 15 17 18 10 18 27 7 8 10 7 9 20 21 11 9 12 13 14 15 22 16 23 17 24 15 25 17 26 19 28 29 30 1.8234 1.8232 1.2632 1.4191 1.4031 1.0191 1.4282 1.4841 1.4286 1.5197 1.518 1.1073 1.1073 1.4035 1.434 1.4187 1.4033 1.4221 1.4095 1.0931 1.4143 1.0954 1.4107 1.0941 1.4047 1.0907 1.4081 1.0936 1.5284 1.106 1.0991 1.1059 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 18 7 7 8 7 7 7 9 9 20 5 5 6 5 5 9 6 6 8 4 4 5 7 7 15 8 8 16 9 9 17 10 10 15 1 1 11 12 12 17 2 2 13 3 3 4 18 18 18 28 28 29 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 19 19 19 18 27 27 8 10 10 9 20 21 20 21 21 6 11 11 9 12 12 8 13 13 5 14 14 15 22 22 16 23 23 17 24 24 15 25 25 11 14 14 17 26 26 13 16 16 4 19 19 28 29 30 29 30 30 129.0934 115.5513 115.3553 108.2439 119.1352 132.6209 102.9052 111.8236 111.8262 111.8665 111.8649 106.6723 110.4454 122.2761 127.2785 108.059 133.4656 118.4754 110.3465 127.7424 121.9111 119.3586 121.4336 119.2078 116.8395 121.9997 121.1608 120.2338 123.4165 116.3496 117.8563 121.4924 120.6513 119.124 119.3953 121.4806 118.4674 118.1153 123.4173 119.4342 120.4508 120.1149 119.0089 118.902 122.0891 123.8422 122.8045 113.3528 111.2531 108.5404 111.4219 108.6435 108.2166 108.6966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 18 18 27 27 10 10 27 27 8 8 10 10 7 7 10 10 7 7 8 8 9 9 20 20 21 21 7 7 20 20 21 21 5 5 6 6 5 5 12 12 5 5 9 9 6 6 8 8 4 4 5 5 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 12 12 26 26 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 10 10 10 10 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 5 14 5 14 3 19 3 19 6 11 6 11 9 12 9 12 4 14 4 14 5 11 5 11 5 11 8 13 8 13 8 13 15 22 15 22 6 13 6 13 16 23 16 23 17 24 17 24 15 25 15 25 1 14 1 14 17 26 17 26 2 16 2 16 1 11 1 11 2 13 2 13 28 29 30 28 29 -179.9507 0.0591 0.0509 -179.9393 -0.239 180.0329 179.7594 0.0313 -0.0138 179.9875 179.9858 -0.0129 0.0136 -179.9756 -179.9859 0.0249 -179.9731 0.0174 0.0264 -179.9832 0.0085 -179.9929 -120.2132 59.7854 120.2296 -59.7718 0.0001 179.9932 120.1924 -59.8146 -120.1943 59.7988 0.0002 -179.999 -179.9983 0.0026 -0.0083 179.9982 179.9828 -0.0107 179.9991 0.0147 0.0108 -179.9736 -179.9896 0.0081 0.0028 -179.9995 179.9809 -0.0166 -0.0094 179.9932 -179.9953 0.0084 0.0038 -179.9925 -0.0032 -179.9994 179.9823 -0.0139 -179.9988 0.0053 0.0034 -179.9924 -180.0001 -0.0038 -0.0026 179.9936 179.999 -0.0052 -0.0048 179.9911 118.404 -1.083 -120.7381 -61.8647 178.6483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:19,16,12,6,13,11,14,18,9,7,17,15,8,10,5,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30ClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s1s11s14;s12;s2s13s16;s3s4;s18;s6;s6;s11;s12;s13;s14;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.253722 0.000000 4.852866 9.533937 0.000000 5.106855 7.177640 2.357905 0.000000 4.499630 5.923289 4.387689 2.442156 0.000000 5.306057 5.306688 6.715412 4.842980 2.405960 0.000000 3.973336 6.315413 5.336620 3.726467 1.413119 1.514316 0.000000 5.923197 4.499640 5.362625 3.091154 1.447094 2.405922 2.323144 0.000000 6.315189 3.973596 6.626810 4.440420 2.323250 1.514503 2.349839 1.413049 0.000000 4.016270 7.038384 3.011032 1.394399 1.384773 3.718100 2.429552 2.575437 3.682305 0.000000 2.700591 7.685011 5.265305 4.233228 2.440326 2.605707 1.383927 3.641436 3.711844 2.839514 0.000000 7.038594 4.015818 5.520024 3.167075 2.575547 3.718211 3.682365 1.384927 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5.815931 5.866805 7.139136 1.508074 0.000000 5.570567 5.571083 7.313510 5.513406 3.130984 1.093794 2.159427 3.130889 2.159489 4.373201 2.963288 4.373233 2.963168 4.808025 4.242741 4.807826 4.242662 6.815455 7.857707 0.000000 5.570630 5.571245 7.313522 5.513910 3.131039 1.093787 2.159465 3.130969 2.159501 4.373362 2.963459 4.373392 2.963186 4.808185 4.242902 4.808053 4.242825 6.816217 7.858607 1.810300 0.000000 2.872061 8.170970 6.259179 5.318486 3.424159 2.879137 2.148994 4.470106 4.245835 3.924710 1.085258 5.830728 5.475598 3.427343 2.170316 6.775895 6.628009 6.257748 7.648894 3.001797 3.001951 0.000000 7.182655 4.807063 4.897670 2.645346 2.976105 4.605545 4.286699 2.199625 3.442288 3.194982 5.415320 1.076231 3.912359 4.586835 5.523308 2.099772 3.379057 3.731314 3.773371 5.272534 5.272637 6.389195 0.000000 8.170422 2.873059 8.755523 6.515030 4.470137 2.879168 4.245672 3.424123 2.148927 5.830605 5.475629 3.924721 1.085132 6.775955 6.627946 3.427283 2.170322 7.915021 8.528550 3.001716 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0.00209 -0.00802 -0.00365 -0.00439 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 29 H 1S 2S 30 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97444 1.00960 1.08862 0.92089 1.78872 1.79801 1.80223 0.22787 0.22722 0.22760 0.75135 0.86872 0.91434 0.64233 0.82793 0.96171 0.74381 1.22405 0.97437 1.00981 1.08781 0.92238 1.78352 1.80316 1.80232 0.22824 0.22688 0.22760 0.68594 0.93342 0.91541 0.53294 0.93987 0.96291 1.13246 0.85923 0.97301 0.84350 1.07741 1.32024 1.00729 0.22050 0.40642 0.37233 1.15909 0.83111 0.82233 0.73949 0.99555 0.98158 1.16791 0.14185 0.12103 0.48900 1.17418 0.81364 0.74723 0.43918 0.91865 0.92708 0.82944 -0.05768 0.02378 0.23107 1.17416 0.81411 0.72230 0.67630 0.86932 0.91074 0.94308 0.17140 0.15009 0.25843 1.17434 0.81371 0.75605 0.39162 0.91631 0.91869 0.76952 -0.07603 -0.22516 0.20488 1.17427 0.81367 0.75574 0.40223 0.91937 0.93718 0.79126 -0.07953 -0.17216 0.20814 1.17435 0.81370 0.75589 0.39597 0.93720 0.89941 0.76759 -0.13438 -0.11223 0.20370 1.17426 0.81385 0.76364 0.25767 0.97263 0.83062 0.82296 -0.15309 -0.05813 0.18618 1.17426 0.81397 0.74312 0.55359 0.91150 0.95274 0.80071 0.07016 0.22532 0.22805 1.17428 0.81399 0.74885 0.51784 0.92950 0.93845 0.79078 0.07204 0.08552 0.26356 1.17428 0.81394 0.74585 0.56093 0.94549 0.92665 0.78451 0.10839 0.12778 0.22111 1.17425 0.81396 0.74541 0.55058 0.96504 0.90656 0.78992 0.17985 -0.06541 0.22558 1.17436 0.81389 0.74763 0.65539 0.83891 0.92736 0.82864 -0.02822 0.01830 0.25794 1.17435 0.81403 0.74929 0.52907 0.91865 0.93388 0.77681 0.02572 0.12100 0.22699 1.17436 0.81397 0.75162 0.61688 0.79782 0.96110 0.84178 -0.05851 0.02852 0.25408 1.17450 0.81416 0.79362 0.21378 0.85068 0.91544 0.73612 0.07245 0.05889 0.15529 1.17414 0.81425 0.72692 0.71816 0.95329 0.87869 0.93086 0.27289 0.15733 0.19378 0.50959 0.23478 0.50959 0.23477 0.51707 0.21393 0.53255 0.25580 0.51661 0.21089 0.50580 0.16719 0.51598 0.23185 0.50812 0.18276 0.50991 0.25140 0.50721 0.21969 0.51017 0.25308 -3.3060 1.1724 0.0037 3.5077 -151.2180 -104.6302 -126.0453 5.4538 0.0154 0.0005 -23.9202 22.6676 1.2525 5.4538 0.0154 0.0005 -6.7316 55.6752 -0.0631 -10.2452 -15.8103 0.0999 13.9025 10.1583 0.0008 0.0517 -7588.9655 -2628.1608 -146.3002 257.3922 0.5043 363.8645 -0.0281 -0.1257 -0.2152 -1632.7643 -1209.5152 -501.6065 0.3506 0.1761 107.2089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:19,16,12,6,13,11,14,18,9,7,17,15,8,10,5,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30ClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s1s11s14;s12;s2s13s16;s3s4;s18;s6;s6;s11;s12;s13;s14;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.520163 0.000000 5.020481 9.741392 0.000000 5.252380 7.390115 2.353453 0.000000 4.626323 6.098780 4.413594 2.458173 0.000000 5.405603 5.417602 6.762069 4.874731 2.421886 0.000000 4.078459 6.462775 5.385433 3.758025 1.428221 1.519669 0.000000 6.082524 4.643749 5.409310 3.132615 1.484057 2.423710 2.359947 0.000000 6.449497 4.091897 6.687520 4.494990 2.361828 1.517983 2.375726 1.434005 0.000000 4.106625 7.284343 3.001952 1.419094 1.428602 3.766350 2.463232 2.667319 3.770530 0.000000 2.785922 7.843970 5.348891 4.292856 2.480037 2.619743 1.403532 3.704274 3.752205 2.873906 0.000000 7.267706 4.111254 5.633832 3.287882 2.666837 3.753812 3.761001 1.418732 2.451360 3.427465 5.065187 0.000000 7.832269 2.794372 7.889254 5.603444 3.703912 2.623233 3.753899 2.480541 1.403301 5.069523 5.099855 2.852766 0.000000 2.777032 8.543962 2.885861 2.478168 2.458912 4.325940 2.817949 3.902037 4.760102 1.422149 2.478070 4.820627 6.139192 0.000000 1.823353 8.749244 4.234728 3.747376 2.803030 3.853461 2.396447 4.262116 4.716914 2.437288 1.409503 5.450273 6.116231 1.404729 0.000000 8.525742 2.790719 7.014885 4.682585 3.901190 4.320899 4.754508 2.456362 2.814845 4.816540 6.135578 1.414298 2.466440 6.187525 6.702565 0.000000 8.749677 1.823158 8.002454 5.650009 4.278758 3.865324 4.730429 2.820642 2.410262 5.467229 6.129161 2.437265 1.410709 6.721005 6.960805 1.408090 0.000000 5.617270 8.641019 1.263232 1.403130 3.804459 6.225392 5.006922 4.528338 5.898110 2.548297 5.301163 4.534676 6.989216 3.048096 4.449659 5.877105 6.951366 0.000000 7.145437 8.738480 2.454383 2.450538 4.869684 7.252674 6.206123 5.217722 6.649521 3.834777 6.687830 4.796585 7.537691 4.548740 5.939898 5.955514 7.212363 1.528446 0.000000 5.667676 5.680237 7.398717 5.586207 3.184009 1.107284 2.187823 3.186445 2.186867 4.454564 2.980716 4.442589 2.986843 4.891811 4.275058 4.888116 4.286908 6.910421 7.954877 0.000000 5.667604 5.680048 7.399690 5.586648 3.184140 1.107283 2.187853 3.186441 2.186846 4.454807 2.980676 4.442429 2.986727 4.891957 4.275072 4.887910 4.286737 6.910660 7.955525 1.776421 0.000000 2.921505 8.327392 6.349667 5.385878 3.477585 2.916900 2.188757 4.545930 4.299709 3.966871 1.093072 5.949740 5.535083 3.463904 2.185392 6.902454 6.709565 6.373217 7.775467 3.025535 3.025397 0.000000 7.411585 4.929210 4.996321 2.756632 3.047235 4.642516 4.357805 2.219074 3.471382 3.346235 5.527253 1.095363 3.946371 4.764899 5.645111 2.138983 3.405222 3.802554 3.822903 5.348723 5.348445 6.507270 0.000000 8.314257 2.926451 8.852317 6.608937 4.543336 2.916300 4.299146 3.477346 2.184112 5.954543 5.531066 3.946792 1.094085 6.904751 6.695268 3.454597 2.181936 8.005675 8.610748 3.027763 3.027645 5.768596 5.040051 0.000000 2.913550 9.455690 2.147226 2.710131 3.446009 5.415631 3.908648 4.822299 5.790344 2.175976 3.464630 5.573688 7.149587 1.090711 2.182459 6.976529 7.635757 2.734839 4.255006 5.966558 5.966729 4.361836 5.334423 7.953778 0.000000 9.446158 2.911449 7.448473 5.199612 4.829883 5.413897 5.790920 3.449691 3.908319 5.577283 7.153316 2.182633 3.450819 6.985987 7.626035 1.093594 2.173452 6.239942 6.047451 5.965176 5.964913 7.957541 2.455011 4.348263 7.684042 0.000000 6.131009 6.585267 3.216873 1.019060 2.579686 4.847468 4.000083 2.725224 4.157459 2.073597 4.811309 2.485299 5.080837 3.363115 4.510191 3.820710 4.915397 2.057156 2.492503 5.578496 5.579277 5.889550 1.784073 6.140273 3.714553 4.239082 0.000000 7.624811 8.380102 3.172153 2.765404 4.999600 7.297139 6.366501 5.161565 6.576348 4.131574 6.964009 4.589797 7.360681 4.983489 6.330562 5.642544 6.933050 2.187413 1.105954 8.101040 7.900079 8.048853 3.584587 8.439434 4.804045 5.647257 2.563296 0.000000 7.550241 9.822877 2.562461 3.369577 5.826441 8.236416 7.106859 6.281119 7.707922 4.670243 7.448530 5.895421 8.627156 5.148928 6.553101 7.044847 8.310183 2.147652 1.099069 8.923086 8.928456 8.518590 4.916735 9.696112 4.640913 7.097401 3.561848 1.791156 0.000000 7.626890 8.336871 3.186241 2.746979 4.974905 7.269328 6.344769 5.127362 6.542293 4.115851 6.950071 4.548993 7.322582 4.978977 6.324330 5.599310 6.891292 2.189515 1.105931 7.874582 8.072050 8.035348 3.541903 8.401944 4.808684 5.602588 2.529587 1.791907 1.791733 0.000000 0.4729477 0.1639059 0.1219101 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 52433 LenC2= 8950 LenP2D= 28780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.08D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1626.83093689171 -1626.83323634388 -0.002299452161 -1627.08610000867 -0.252863664798 -1627.05308142376 0.033018584917 -1627.19918567394 -0.146104250187 -1627.20601054987 -0.006824875928 -1627.20763552402 -0.001624974148 -1627.20782300350 -0.000187479484 -1627.20783205173 -0.000009048226 -1627.20806639024 -0.000234338507 -1627.20806588507 0.000000505164 -1627.20806662579 -0.000000740712 -1627.20806695195 -0.000000326160 -1627.20806696981 -0.000000017862 -1627.20806697143 -0.000000001620 -1627.20806697169 -0.000000000263 -1627.20806697163 0.000000000058 -1627.20806697163 0.000000000002 -1627.20806697 18 1.622510228337e+03 -6.898986992837e+03 2.115841581517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30068503e+00 4.61252113e-01 1.45590841e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.037363837 -0.021993034 0.000008211 -0.044720171 0.007528017 0.000006630 0.044705796 -0.024397333 -0.000013213 0.008834743 0.005969221 0.000079658 -0.014386522 -0.006464641 -0.000006859 0.004649509 0.013121499 -0.000010264 -0.003272412 -0.001208417 0.000004238 0.010561851 -0.004542391 0.000000678 0.000704745 -0.008469825 0.000005498 0.024924352 0.004007888 -0.000001561 -0.003312863 -0.015219195 -0.000008263 -0.016406399 0.008740715 0.000001738 -0.003085087 -0.008804955 0.000018599 0.020636100 -0.021728387 0.000004704 -0.030349758 0.025302367 -0.000019076 -0.008623957 0.008089570 -0.000013617 0.030623291 0.004278632 -0.000008292 -0.034311537 0.020158966 -0.000132954 -0.001727896 0.005468078 0.000285086 -0.003276844 -0.008831106 0.002610105 -0.003276737 -0.008835354 -0.002606187 0.001428954 -0.006509891 0.000004040 0.008186862 0.008203491 -0.000012375 -0.005722324 -0.003887494 -0.000004636 0.002492654 0.010515913 -0.000014291 -0.004304341 0.003352563 0.000003282 -0.010898885 0.004981414 0.000040779 -0.005023133 0.005130422 -0.005193267 0.002896917 0.000903610 -0.000047066 -0.005310744 0.005139657 0.005018675 0.044720171 0.012764001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1627.22957635103 -1627.22959760234 -0.000021251312 -1627.22959752993 0.000000072409 -1627.22959771121 -0.000000181277 -1627.22959777152 -0.000000060311 -1627.22959777643 -0.000000004909 -1627.22959777652 -0.000000000085 -1627.22959777659 -0.000000000075 -1627.22959777663 -0.000000000039 -1627.22959778 9 1.621173788048e+03 -6.838161011932e+03 2.086179129517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 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 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 -100.713014 -100.702764 -18.754314 -14.059056 -10.024330 -9.980533 -9.977233 -9.972894 -9.943815 -9.940761 -9.940232 -9.936497 -9.936149 -9.936083 -9.934313 -9.929942 -9.922724 -9.917765 -9.916972 -9.192028 -9.181791 -7.017789 -7.007564 -7.004068 -7.003700 -6.993893 -6.993390 -0.968199 -0.882616 -0.835566 -0.815238 -0.795865 -0.762681 -0.738995 -0.710383 -0.708350 -0.680374 -0.654037 -0.651028 -0.603080 -0.571228 -0.561700 -0.546404 -0.522422 -0.502012 -0.473317 -0.456208 -0.445567 -0.440484 -0.426210 -0.424474 -0.419883 -0.412082 -0.402166 -0.391646 -0.382604 -0.375949 -0.371350 -0.360073 -0.359050 -0.349906 -0.342694 -0.339093 -0.332146 -0.324366 -0.316159 -0.295984 -0.278656 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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 29 H 1S 2S 30 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97470 1.01007 1.08899 0.92776 1.78821 1.79695 1.80236 0.22842 0.22771 0.22790 0.73832 0.84999 0.91227 0.68780 0.84518 0.98016 0.74383 1.22402 0.97466 1.01021 1.08870 0.92730 1.78210 1.80296 1.80246 0.22890 0.22724 0.22789 0.66063 0.92654 0.91360 0.57107 0.96120 0.98043 1.13252 0.85918 0.97446 0.86259 1.06326 1.30438 1.00951 0.24017 0.41457 0.38337 1.15914 0.83110 0.82294 0.75017 0.99114 0.96996 1.16144 0.14799 0.12709 0.48640 1.17427 0.81373 0.74286 0.49940 0.89578 0.91189 0.82118 -0.07266 0.02080 0.23858 1.17419 0.81412 0.72015 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0.72730 0.06347 0.06008 0.16199 1.17418 0.81430 0.72458 0.72876 0.94916 0.86584 0.92601 0.26717 0.15413 0.20003 0.50399 0.24267 0.50400 0.24268 0.51165 0.21852 0.52355 0.27205 0.51140 0.21799 0.49877 0.16807 0.51141 0.23221 0.50064 0.19096 0.50462 0.25535 0.50459 0.22194 0.50485 0.25700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.054647 -0.053718 -0.244026 -0.447362 -0.045830 -0.697356 0.327884 0.242263 0.272838 0.376649 -0.474462 -0.319379 -0.409197 -0.309813 -0.111549 -0.265762 -0.104548 0.221063 -0.804150 0.253335 0.253327 0.269835 0.204405 0.270602 0.333157 0.256382 0.308402 0.240032 0.273472 0.238152 0.00000 -1.36770517e+00 5.37082782e-01 -2.11206834e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4764 1.3651 -0.0054 3.7348 -156.2217 -103.8688 -127.2653 6.9863 -0.0185 -0.0224 -27.1031 25.2498 1.8533 6.9863 -0.0185 -0.0224 -2.2052 67.3894 -0.1028 -16.0804 -11.0795 -0.0349 14.0247 12.4195 -0.0504 -0.0253 -8054.4774 -2721.1846 -148.6482 319.8256 0.4418 427.6038 -0.3336 0.1562 -0.4627 -1719.9801 -1269.8061 -527.1089 0.0303 0.1265 121.4173 0 -1627.2295978 5.53E-9 1.034E-4 -20.1504723,18.7725807,1.3778916,5.1941479,-0.0137296,-0.0166752 C01 [X(C15H11Cl2N1O1)] -1.3677052 0.5370828 -0.0021121 @ 0.000074455 -0.000043502 -0.000000478 -0.000089989 0.000012436 0.000000333 0.000075436 -0.000056765 -0.000311961 0.000022170 -0.000011095 -0.000159565 0.000005634 -0.000022138 -0.000000564 0.000000921 0.000040329 -0.000000918 0.000015346 0.000021498 0.000007667 0.000029117 -0.000024789 -0.000001294 -0.000015654 -0.000006872 0.000000381 0.000080519 0.000024572 -0.000033903 -0.000012601 -0.000023466 0.000001327 -0.000121572 0.000003437 0.000003021 0.000018240 -0.000006651 -0.000000054 0.000070806 -0.000092581 -0.000006972 -0.000120354 0.000129959 -0.000001865 -0.000019863 -0.000015400 -0.000000532 0.000135632 0.000034292 -0.000001080 -0.000043968 0.000059922 0.000799946 -0.000023639 0.000003276 -0.000244477 -0.000015086 -0.000023904 -0.000004419 -0.000015555 -0.000023713 0.000004615 0.000013608 -0.000011370 -0.000000394 -0.000043463 0.000010475 -0.000001997 -0.000024786 -0.000010264 0.000000057 -0.000012743 0.000030352 0.000011489 -0.000020142 0.000005664 0.000000160 0.000022886 -0.000017311 -0.000034404 -0.000018133 0.000046631 -0.000021621 0.000037402 0.000012517 -0.000008493 -0.000004624 -0.000045538 0.000005997 281.07259999999985 AuxInfo=1/0/N:19,16,12,6,13,11,14,18,9,7,17,15,8,10,5,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30ClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s1s11s14;s12;s2s13s16;s3s4;s18;s6;s6;s11;s12;s13;s14;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000052049 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.07259999999985 0 1 AuxInfo=1/0/N:19,16,12,6,13,11,14,18,9,7,17,15,8,10,5,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30ClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s1s11s14;s12;s2s13s16;s3s4;s18;s6;s6;s11;s12;s13;s14;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28456.inp" -scrdir="/scratch/" chk=000052049-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 000052049 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000803 0.000110 0.043300 0.008697 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.720280e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.5785011557 228 524 228 75 75 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:19,16,12,6,13,11,14,18,9,7,17,15,8,10,5,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30ClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s1s11s14;s12;s2s13s16;s3s4;s18;s6;s6;s11;s12;s13;s14;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.520163 0.000000 5.020482 9.741392 0.000000 5.252380 7.390115 2.353454 0.000000 4.626322 6.098781 4.413594 2.458173 0.000000 5.405603 5.417602 6.762070 4.874731 2.421886 0.000000 4.078459 6.462776 5.385434 3.758024 1.428221 1.519669 0.000000 6.082524 4.643749 5.409310 3.132615 1.484057 2.423710 2.359948 0.000000 6.449498 4.091896 6.687521 4.494990 2.361828 1.517983 2.375726 1.434005 0.000000 4.106625 7.284343 3.001952 1.419093 1.428603 3.766350 2.463233 2.667320 3.770530 0.000000 2.785922 7.843971 5.348891 4.292856 2.480037 2.619743 1.403532 3.704275 3.752206 2.873907 0.000000 7.267706 4.111254 5.633833 3.287882 2.666837 3.753812 3.761001 1.418731 2.451360 3.427466 5.065188 0.000000 7.832269 2.794372 7.889254 5.603444 3.703912 2.623233 3.753899 2.480540 1.403301 5.069523 5.099856 2.852766 0.000000 2.777032 8.543962 2.885861 2.478168 2.458912 4.325940 2.817949 3.902037 4.760102 1.422149 2.478070 4.820627 6.139192 0.000000 1.823353 8.749245 4.234728 3.747376 2.803030 3.853461 2.396447 4.262117 4.716915 2.437288 1.409503 5.450273 6.116231 1.404729 0.000000 8.525742 2.790719 7.014885 4.682585 3.901191 4.320899 4.754509 2.456362 2.814846 4.816540 6.135579 1.414298 2.466440 6.187525 6.702566 0.000000 8.749677 1.823158 8.002454 5.650008 4.278758 3.865323 4.730429 2.820641 2.410261 5.467229 6.129161 2.437264 1.410709 6.721005 6.960805 1.408090 0.000000 5.617270 8.641019 1.263232 1.403131 3.804459 6.225392 5.006922 4.528338 5.898110 2.548296 5.301163 4.534677 6.989216 3.048096 4.449660 5.877105 6.951366 0.000000 7.145436 8.738480 2.454383 2.450538 4.869684 7.252673 6.206123 5.217723 6.649521 3.834776 6.687830 4.796585 7.537691 4.548740 5.939898 5.955515 7.212362 1.528446 0.000000 5.667675 5.680238 7.398717 5.586206 3.184009 1.107283 2.187822 3.186444 2.186867 4.454564 2.980716 4.442589 2.986844 4.891810 4.275058 4.888117 4.286908 6.910421 7.954876 0.000000 5.667604 5.680049 7.399691 5.586648 3.184140 1.107283 2.187853 3.186441 2.186846 4.454808 2.980676 4.442429 2.986727 4.891957 4.275072 4.887910 4.286737 6.910660 7.955525 1.776420 0.000000 2.921504 8.327393 6.349667 5.385877 3.477584 2.916900 2.188757 4.545930 4.299709 3.966871 1.093071 5.949740 5.535083 3.463904 2.185391 6.902454 6.709565 6.373216 7.775467 3.025535 3.025397 0.000000 7.411586 4.929210 4.996321 2.756632 3.047236 4.642516 4.357805 2.219074 3.471382 3.346236 5.527253 1.095363 3.946371 4.764899 5.645111 2.138983 3.405222 3.802554 3.822902 5.348723 5.348445 6.507269 0.000000 8.314258 2.926451 8.852318 6.608937 4.543336 2.916300 4.299146 3.477346 2.184111 5.954544 5.531067 3.946792 1.094086 6.904751 6.695268 3.454597 2.181936 8.005675 8.610748 3.027764 3.027646 5.768597 5.040051 0.000000 2.913551 9.455691 2.147226 2.710131 3.446009 5.415631 3.908649 4.822299 5.790345 2.175976 3.464630 5.573688 7.149587 1.090712 2.182460 6.976530 7.635757 2.734838 4.255006 5.966558 5.966729 4.361836 5.334423 7.953779 0.000000 9.446158 2.911448 7.448474 5.199612 4.829884 5.413896 5.790920 3.449691 3.908318 5.577284 7.153316 2.182633 3.450818 6.985987 7.626036 1.093593 2.173451 6.239942 6.047451 5.965175 5.964913 7.957540 2.455012 4.348262 7.684042 0.000000 6.131009 6.585267 3.216873 1.019060 2.579687 4.847468 4.000083 2.725225 4.157460 2.073597 4.811309 2.485299 5.080837 3.363115 4.510192 3.820711 4.915397 2.057156 2.492503 5.578496 5.579277 5.889549 1.784074 6.140273 3.714553 4.239083 0.000000 7.624811 8.380103 3.172153 2.765406 4.999601 7.297139 6.366502 5.161566 6.576348 4.131574 6.964010 4.589798 7.360681 4.983489 6.330562 5.642544 6.933051 2.187414 1.105955 8.101040 7.900080 8.048853 3.584588 8.439434 4.804045 5.647258 2.563297 0.000000 7.550241 9.822877 2.562461 3.369578 5.826441 8.236416 7.106859 6.281119 7.707922 4.670243 7.448530 5.895421 8.627155 5.148928 6.553101 7.044847 8.310182 2.147652 1.099069 8.923085 8.928456 8.518590 4.916735 9.696112 4.640912 7.097402 3.561848 1.791156 0.000000 7.626890 8.336870 3.186241 2.746979 4.974905 7.269327 6.344769 5.127362 6.542293 4.115851 6.950071 4.548993 7.322582 4.978977 6.324331 5.599310 6.891291 2.189515 1.105931 7.874581 8.072050 8.035348 3.541902 8.401944 4.808684 5.602588 2.529587 1.791907 1.791733 0.000000 C15H11Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:19,16,12,6,13,11,14,18,9,7,17,15,8,10,5,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30ClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s1s11s14;s12;s2s13s16;s3s4;s18;s6;s6;s11;s12;s13;s14;s16;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4729477 0.1639059 0.1219101 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= 10440 NPrTT= 52433 LenC2= 8950 LenP2D= 28780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.08D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1626.88692901182 -1626.82314885447 0.063780157350 -1627.08610761282 -0.262958758345 -1627.08065869800 0.005448914819 -1627.21155214291 -0.130893444917 -1627.22678484861 -0.015232705700 -1627.22923691455 -0.002452065939 -1627.22953574741 -0.000298832858 -1627.22955197451 -0.000016227098 -1627.22955800754 -0.000006033030 -1627.22955675884 0.000001248697 -1627.22955867220 -0.000001913361 -1627.22955866782 0.000000004384 -1627.22955875491 -0.000000087092 -1627.22955876398 -0.000000009069 -1627.22955876442 -0.000000000439 -1627.22955876445 -0.000000000026 -1627.22955876442 0.000000000030 -1627.22955876 18 1.621174079433e+03 -6.838161630072e+03 2.086179490719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 402653184 MDV= 61700844 LenX= 61700844 LenY= 61648419 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788134. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.23D-14 1.08D-09 XBig12= 8.23D+02 2.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.23D-14 1.08D-09 XBig12= 1.39D+02 1.89D+00. 90 vectors produced by pass 2 Test12= 1.23D-14 1.08D-09 XBig12= 9.13D-01 1.47D-01. 90 vectors produced by pass 3 Test12= 1.23D-14 1.08D-09 XBig12= 1.47D-03 4.80D-03. 80 vectors produced by pass 4 Test12= 1.23D-14 1.08D-09 XBig12= 2.62D-07 3.97D-05. 19 vectors produced by pass 5 Test12= 1.23D-14 1.08D-09 XBig12= 2.46D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.08D-09 XBig12= 4.15D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.409 9.590 222.557 -0.012 0.044 79.248 608.958 19.007 434.406 0.026 0.106 122.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2135.800S 2017-05-18T20:18:01.000+02:00 -100.71298 -100.70278 -18.75430 -14.05905 -10.02432 -9.98053 -9.97723 -9.97290 -9.94381 -9.94076 -9.94023 -9.93650 -9.93616 -9.93608 -9.93431 -9.92994 -9.92272 -9.91776 -9.91697 -9.19200 -9.18181 -7.01776 -7.00758 -7.00404 -7.00367 -6.99392 -6.99341 -0.96819 -0.88262 -0.83556 -0.81524 -0.79586 -0.76268 -0.73899 -0.71038 -0.70835 -0.68037 -0.65404 -0.65103 -0.60308 -0.57123 -0.56170 -0.54640 -0.52242 -0.50201 -0.47332 -0.45621 -0.44556 -0.44048 -0.42621 -0.42447 -0.41988 -0.41208 -0.40216 -0.39165 -0.38261 -0.37594 -0.37135 -0.36007 -0.35904 -0.34990 -0.34270 -0.33909 -0.33214 -0.32436 -0.31616 -0.29598 -0.27866 -0.27368 -0.26836 -0.25069 -0.24920 -0.22104 -0.21911 -0.20227 -0.08459 -0.06902 -0.05804 -0.02822 -0.02664 -0.01635 -0.01564 0.02357 0.05850 0.07460 0.08596 0.08811 0.10321 0.11363 0.11487 0.12233 0.13385 0.13631 0.14728 0.15204 0.16162 0.16691 0.16913 0.18291 0.19460 0.20080 0.20332 0.20677 0.21631 0.23213 0.24173 0.24498 0.24663 0.25398 0.25953 0.26442 0.27650 0.27772 0.28186 0.29327 0.30015 0.30113 0.31047 0.32312 0.33109 0.33583 0.34206 0.34372 0.34878 0.35152 0.36205 0.36279 0.37273 0.37346 0.38046 0.39115 0.40488 0.40944 0.41232 0.41529 0.42224 0.43050 0.44792 0.45519 0.46931 0.47596 0.49128 0.50198 0.50924 0.51930 0.53113 0.54353 0.55084 0.55424 0.56954 0.59564 0.59901 0.60802 0.61854 0.62993 0.63808 0.66520 0.67501 0.68362 0.69636 0.69678 0.71280 0.74473 0.75851 0.75964 0.77081 0.77788 0.79609 0.82918 0.84208 0.84335 0.89608 0.90632 0.92767 0.93885 0.95074 0.95837 0.97186 0.98572 0.99814 1.01973 1.03800 1.06283 1.07385 1.08546 1.10131 1.12575 1.13877 1.16488 1.17975 1.19363 1.20743 1.24613 1.27614 1.32102 1.35042 1.38120 1.41942 1.44197 1.48173 1.67527 5.86597 5.87630 5.89901 5.90053 5.91129 5.91513 8.80394 8.84080 22.24540 22.39483 22.42040 22.50535 22.55330 22.57496 22.59872 22.61075 22.65074 22.65789 22.69133 22.70426 22.73444 22.77514 22.79881 31.48900 41.53051 217.70649 217.74797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.054671 -0.053619 -0.244159 -0.447254 -0.045613 -0.697411 0.327695 0.242387 0.272993 0.376900 -0.474446 -0.319362 -0.409211 -0.310168 -0.111697 -0.265864 -0.104599 0.221221 -0.804115 0.253334 0.253327 0.269816 0.204406 0.270587 0.333125 0.256390 0.308382 0.240010 0.273486 0.238132 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 O N C C C C C C C C C C C C C C C -0.054671 -0.053619 -0.244159 -0.138873 -0.045613 -0.190750 0.327695 0.242387 0.272993 0.376900 -0.204630 -0.114956 -0.138624 0.022957 -0.111697 -0.009473 -0.104599 0.221221 -0.052488 0.00000 1.43152886e+00 3.32410820e-01 2.10709661e-03 3.25408888e+02 9.58998663e+00 2.22556972e+02 -1.21735164e-02 4.42765932e-02 7.92480092e+01 -78.7327 -6.9143 -4.8227 -1.7013 -0.0021 -0.0005 0.0014 19.0832 46.1675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -78.7283 18.7275 46.1644 53.5389 89.7475 97.8556 130.2665 147.8417 212.7428 217.6521 232.8272 242.4585 249.4192 271.9242 324.5418 375.1870 375.9710 396.9618 418.1286 496.6177 499.8768 538.3217 552.1195 552.4619 570.4690 573.3104 592.6408 629.2036 670.7234 677.0971 703.8565 740.3035 752.2286 800.5341 852.0733 853.0234 856.5149 880.1217 902.0558 923.9707 924.2997 958.4286 971.0540 988.6285 1031.6776 1047.3280 1075.2189 1091.1922 1132.2573 1135.9201 1183.3882 1196.3546 1221.9010 1223.9281 1254.3913 1285.0167 1297.2244 1366.9255 1376.8524 1380.8578 1402.1828 1419.7339 1429.9179 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