Gaussian 09 GINC-KIMIK2075 CBGUSER 000006845 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 167.5707 0 1 AuxInfo=1/0/N:12,11,9,8,6,7,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:21ClC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s6s7;s1s4;s5;s8s11;s5;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-366.inp" -scrdir="/scratch/" chk=000006845.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 000006845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 10 3 4 5 6 8 7 10 11 13 9 14 9 15 12 16 17 18 19 12 20 21 1.7758 1.4153 1.4044 1.4043 1.4045 1.4044 1.3953 1.4978 1.3951 1.0855 1.3952 1.0879 1.3918 1.087 1.3952 1.0881 1.0862 1.093 1.0964 1.3918 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 7 2 2 11 3 3 9 4 4 9 3 3 12 6 6 7 1 1 1 4 4 18 5 5 12 8 8 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 4 5 5 6 8 8 7 10 10 11 13 13 9 14 14 9 15 15 12 16 16 7 17 17 4 18 19 18 19 19 12 20 20 11 21 21 119.2633 119.2735 121.4632 119.2835 119.2741 121.4424 120.6915 122.0147 117.2939 120.6854 122.7343 116.5746 120.6801 120.5359 118.784 120.0401 120.962 118.9978 120.6856 120.5336 118.7808 120.0415 119.9407 120.0178 110.5072 109.5716 106.9194 113.9768 110.3392 105.1764 120.0433 119.9947 119.9617 120.0382 119.9506 120.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 10 10 2 2 2 7 7 7 2 2 13 13 3 3 14 14 4 4 15 15 3 3 16 16 5 5 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 6 8 6 8 7 10 7 10 11 13 11 13 9 14 9 14 12 16 12 16 9 15 9 15 1 18 19 1 18 19 12 20 12 20 7 17 7 17 6 17 6 17 11 21 11 21 8 21 8 21 -0.0088 -179.989 179.9832 0.003 -0.0154 179.9958 179.9928 0.004 0.0113 179.1111 -179.9969 -0.8972 0.0149 -179.9915 179.9947 -0.0117 -0.0185 -179.9952 -179.9983 0.0251 0.0337 -179.8452 -179.977 0.1441 89.9885 -33.9134 -151.9755 -90.0006 146.0975 28.0354 -0.0103 179.7896 -179.1636 0.6364 0.0031 179.9574 -179.9906 -0.0363 -0.0275 -179.9817 179.8538 -0.1004 0.0198 -179.9404 179.9968 0.0366 -0.0053 179.9549 -179.8053 0.1549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4213 LenP2D= 14817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00724 0.01649 0.01975 0.01993 0.02045 0.02080 0.02089 0.02093 0.02095 0.02146 0.02158 0.02165 0.02168 0.02171 0.02179 0.02258 0.05595 0.07638 0.13453 0.15210 0.15999 0.16000 0.16000 0.16000 0.16003 0.16009 0.16087 0.18093 0.22004 0.22046 0.22420 0.23025 0.23591 0.24274 0.24779 0.25588 0.33388 0.34122 0.34670 0.35034 0.35064 0.35160 0.35260 0.35273 0.35332 0.35554 0.38390 0.41414 0.41969 0.43598 0.43784 0.45426 0.45656 0.45845 0.45898 0.46702 0.51750 RFO step: Lambda=-6.26316338D-06. 1 2 3 0.00203474 0.00000410 0.00000000 0.00000634 0.00000551 0.00000551 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.64300 2.74132 2.73689 2.71164 2.71139 2.71129 2.65074 2.83092 2.63990 2.06831 2.63572 2.07251 2.69834 2.07248 2.63671 2.07263 2.06932 2.07779 2.07548 2.70411 2.07039 2.07005 2.07339 2.06590 2.14389 2.08687 2.08335 2.11296 2.08621 2.12043 2.07610 2.11122 2.08463 2.08699 2.10615 2.07281 2.10422 2.12044 2.08124 2.08151 2.10942 2.06997 2.10379 2.09309 2.10356 2.08653 1.96310 1.80177 1.80764 1.98838 1.95888 1.92988 2.10405 2.09347 2.08562 2.09225 2.10192 2.08900 0.01716 -3.12730 -3.11992 0.01881 -0.02351 3.08586 3.11335 -0.06046 -0.01836 3.09474 3.12794 -0.04214 -0.00091 3.13826 -3.13959 -0.00041 -0.00655 3.13695 3.13214 -0.00755 0.01394 -3.13080 -3.09625 0.04220 1.33963 -0.70309 -2.91329 -1.83401 2.40646 0.19626 0.00539 3.13658 -3.10767 0.02352 -0.00916 3.13658 3.13490 -0.00255 0.00261 3.14009 -3.13584 0.00165 -0.00672 3.14156 3.13293 -0.00198 0.00746 -3.14077 -3.12378 0.01118 0.00062 -0.00034 -0.00048 -0.00034 -0.00024 -0.00029 0.00028 -0.00041 0.00028 -0.00009 0.00026 -0.00008 -0.00034 -0.00010 0.00030 -0.00009 -0.00004 -0.00011 -0.00002 -0.00052 -0.00005 -0.00005 0.00015 0.00019 -0.00034 -0.00003 -0.00002 0.00005 0.00005 0.00019 -0.00024 -0.00010 0.00029 -0.00019 -0.00002 0.00019 -0.00017 -0.00017 0.00016 0.00001 -0.00007 0.00024 -0.00017 0.00002 -0.00010 0.00008 -0.00021 -0.00008 0.00005 0.00023 0.00018 -0.00021 -0.00006 -0.00001 0.00007 0.00006 -0.00010 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00005 -0.00005 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00009 0.00001 -0.00003 -0.00002 0.00008 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00403 -0.00081 -0.00021 -0.00040 -0.00021 -0.00026 0.00003 -0.00088 0.00012 -0.00023 -0.00005 -0.00012 -0.00027 -0.00015 0.00004 -0.00013 -0.00012 -0.00009 -0.00013 -0.00039 -0.00014 -0.00011 0.00015 0.00039 -0.00053 0.00010 0.00009 -0.00019 -0.00007 0.00065 -0.00063 -0.00036 0.00025 0.00010 -0.00008 0.00025 -0.00017 -0.00009 0.00040 -0.00031 -0.00023 0.00036 -0.00013 0.00002 0.00009 -0.00011 0.00035 -0.00109 -0.00262 0.00148 0.00076 0.00068 0.00006 0.00013 -0.00020 0.00007 0.00008 -0.00015 -0.00042 0.00026 -0.00190 -0.00122 0.00100 -0.00171 0.00255 -0.00015 0.00075 0.00059 -0.00079 -0.00095 -0.00036 0.00024 -0.00105 -0.00045 0.00085 0.00031 0.00154 0.00100 -0.00083 -0.00054 0.00179 0.00208 0.00005 0.00020 -0.00254 -0.00263 -0.00248 -0.00522 0.00011 0.00000 0.00027 0.00016 0.00057 0.00018 -0.00005 -0.00044 0.00003 0.00042 -0.00025 0.00013 0.00003 -0.00050 0.00058 0.00004 -0.00052 0.00001 -0.00042 0.00011 0.00190 -0.00057 -0.00111 -0.00069 -0.00044 -0.00056 0.00080 -0.00116 0.00076 -0.00014 0.00076 -0.00019 -0.00054 -0.00024 0.00083 -0.00023 -0.00003 -0.00024 0.00005 -0.00099 -0.00005 -0.00005 0.00053 0.00075 -0.00129 -0.00027 -0.00021 0.00048 0.00021 0.00080 -0.00085 -0.00043 0.00183 -0.00138 -0.00007 0.00127 -0.00121 -0.00071 0.00070 0.00000 -0.00030 0.00153 -0.00123 0.00028 -0.00085 0.00057 -0.00117 -0.00142 0.00132 0.00091 0.00141 -0.00130 -0.00022 -0.00027 0.00049 0.00037 -0.00076 0.00038 -0.00081 -0.00098 0.00183 0.00166 -0.00126 0.00452 -0.00402 0.00177 -0.00189 -0.00100 0.00085 0.00175 0.00180 -0.00024 0.00197 -0.00006 -0.00039 0.00100 -0.00056 0.00083 0.00241 0.00197 -0.00326 -0.00370 -0.00366 -0.00162 -0.00181 0.00211 0.00415 0.00396 0.00084 0.00161 -0.00011 0.00066 -0.00070 -0.00063 0.00137 0.00144 -0.00144 -0.00151 -0.00100 -0.00107 -0.00069 0.00090 -0.00210 -0.00051 0.00048 -0.00110 -0.00029 -0.00187 0.00593 -0.00138 -0.00132 -0.00109 -0.00064 -0.00082 0.00083 -0.00204 0.00087 -0.00037 0.00071 -0.00031 -0.00081 -0.00039 0.00087 -0.00036 -0.00015 -0.00032 -0.00008 -0.00138 -0.00018 -0.00016 0.00068 0.00114 -0.00183 -0.00017 -0.00012 0.00029 0.00014 0.00144 -0.00150 -0.00079 0.00209 -0.00127 -0.00015 0.00152 -0.00138 -0.00080 0.00110 -0.00031 -0.00053 0.00189 -0.00137 0.00030 -0.00076 0.00047 -0.00082 -0.00251 -0.00129 0.00237 0.00215 -0.00065 -0.00016 -0.00013 0.00030 0.00044 -0.00067 0.00023 -0.00123 -0.00072 -0.00007 0.00044 -0.00026 0.00282 -0.00147 0.00162 -0.00114 -0.00040 0.00006 0.00080 0.00144 0.00000 0.00092 -0.00051 0.00046 0.00131 0.00098 0.00183 0.00158 0.00143 -0.00147 -0.00162 -0.00361 -0.00141 -0.00436 -0.00052 0.00168 -0.00127 0.00095 0.00161 0.00016 0.00082 -0.00013 -0.00046 0.00132 0.00100 -0.00141 -0.00109 -0.00126 -0.00094 -0.00066 0.00039 -0.00153 -0.00047 -0.00004 -0.00110 -0.00070 -0.00175 3.64893 2.73994 2.73557 2.71055 2.71074 2.71047 2.65157 2.82889 2.64077 2.06794 2.63643 2.07221 2.69753 2.07209 2.63758 2.07227 2.06916 2.07747 2.07540 2.70273 2.07020 2.06989 2.07407 2.06704 2.14206 2.08670 2.08324 2.11325 2.08635 2.12187 2.07460 2.11043 2.08671 2.08571 2.10600 2.07434 2.10285 2.11964 2.08234 2.08120 2.10889 2.07186 2.10243 2.09339 2.10279 2.08700 1.96228 1.79925 1.80635 1.99075 1.96103 1.92923 2.10389 2.09334 2.08591 2.09268 2.10125 2.08923 0.01593 -3.12802 -3.11999 0.01925 -0.02377 3.08868 3.11189 -0.05885 -0.01950 3.09433 3.12800 -0.04135 0.00052 3.13827 -3.13867 -0.00093 -0.00608 3.13826 3.13311 -0.00573 0.01552 -3.12937 -3.09772 0.04057 1.33602 -0.70450 -2.91765 -1.83452 2.40814 0.19499 0.00634 3.13819 -3.10751 0.02434 -0.00929 3.13613 3.13621 -0.00156 0.00120 3.13900 -3.13710 0.00071 -0.00738 -3.14124 3.13141 -0.00244 0.00741 3.14132 -3.12448 0.00943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000616 0.000161 0.009904 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.062606e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 10 3 4 5 6 8 7 10 11 13 9 14 9 15 12 16 17 18 19 12 20 21 1.9278 1.4506 1.4483 1.4349 1.4348 1.4348 1.4027 1.4981 1.397 1.0945 1.3948 1.0967 1.4279 1.0967 1.3953 1.0968 1.095 1.0995 1.0983 1.431 1.0956 1.0954 -DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-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 3 3 4 2 2 6 2 2 7 2 2 11 3 3 9 4 4 9 3 3 12 6 6 7 1 1 1 4 4 18 5 5 12 8 8 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 4 5 5 6 8 8 7 10 10 11 13 13 9 14 14 9 15 15 12 16 16 7 17 17 4 18 19 18 19 19 12 20 20 11 21 21 118.7964 118.3673 122.8358 119.5688 119.3674 121.0635 119.5313 121.4918 118.9516 120.9642 119.4403 119.5755 120.6733 118.7635 120.563 121.4921 119.2461 119.2615 120.8611 118.6004 120.5384 119.9251 120.5249 119.5496 112.4772 103.2336 103.5702 113.9256 112.2353 110.574 120.5532 119.9471 119.4971 119.8769 120.4312 119.6908 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 10 10 2 2 2 7 7 7 2 2 13 13 3 3 14 14 4 4 15 15 3 3 16 16 5 5 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 6 8 6 8 7 10 7 10 11 13 11 13 9 14 9 14 12 16 12 16 9 15 9 15 1 18 19 1 18 19 12 20 12 20 7 17 7 17 6 17 6 17 11 21 11 21 8 21 8 0.9829 -179.1813 -178.7582 1.0775 -1.3469 176.8067 178.382 -3.4644 -1.0522 177.3153 179.2178 -2.4147 -0.0524 179.8092 -179.8853 -0.0237 -0.3751 179.734 179.4581 -0.4328 0.7986 -179.3815 -177.4021 2.4178 76.7552 -40.2841 -166.9192 -105.0808 137.8799 11.2448 0.3089 179.7127 -178.0564 1.3474 -0.5246 179.7129 179.6163 -0.1462 0.1493 179.9141 -179.6705 0.0943 -0.3849 -180.0021 179.5039 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0.01297 -1.90214 -0.96099 2.01050 -1.04233 1.81695 -0.90641 1.14960 -1.23825 1.09740 2.45481 -0.01312 0.00526 0.01478 0.03422 -0.05662 -0.08841 -0.06947 -0.03227 -0.06235 0.02788 0.01744 -0.03636 0.06497 -0.05086 -0.00460 0.00700 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22406 0.97375 1.01207 1.08065 0.92361 1.80067 1.80033 1.78772 0.22772 0.22776 0.22844 0.89444 0.89005 0.73392 0.92340 0.91103 0.62239 1.17426 0.81370 0.75744 0.42044 0.93170 0.93356 0.79119 -0.08016 -0.13809 0.18863 1.17427 0.81376 0.76069 0.37263 0.93617 0.93172 0.78419 -0.16404 -0.22047 0.18496 1.17432 0.81385 0.75559 0.34196 0.91456 0.91044 0.78972 -0.22696 -0.08954 0.20947 1.17432 0.81397 0.75208 0.54402 0.93558 0.93484 0.76713 0.08336 0.11800 0.24880 1.17435 0.81398 0.75378 0.54997 0.93519 0.93142 0.76314 0.16675 0.11846 0.24225 1.17435 0.81401 0.75513 0.52919 0.94436 0.92464 0.76572 0.20812 0.02589 0.24065 1.17435 0.81398 0.75313 0.54277 0.92618 0.93961 0.76456 0.08741 0.18782 0.24422 1.17436 0.81411 0.75492 0.50998 0.92681 0.94194 0.76254 -0.00284 0.13047 0.23479 1.17424 0.81407 0.71809 0.90391 0.93984 0.92864 0.80913 0.25000 0.21989 0.11313 1.17437 0.81408 0.75508 0.51902 0.92752 0.94106 0.75958 0.01668 0.13034 0.23501 1.17437 0.81411 0.75544 0.51359 0.94511 0.92225 0.76145 0.15381 -0.03207 0.23488 0.52172 0.23672 0.51959 0.23652 0.52000 0.23504 0.51966 0.23812 0.52034 0.24447 0.51522 0.21168 0.51422 0.19999 0.52052 0.24446 0.52049 0.24422 1.0710 0.9811 -1.4624 2.0612 -71.6271 -70.0539 -81.0349 -4.0671 5.7560 4.2379 2.6115 4.1847 -6.7962 -4.0671 5.7560 4.2379 85.9371 51.6513 -16.3357 31.9846 26.8335 -14.7992 15.4211 10.1514 -8.5794 -4.0518 -1772.3163 -1042.6400 -190.0497 -166.9374 93.1964 -143.9121 49.5302 38.1984 21.7469 -481.0054 -352.9920 -230.6339 24.5396 24.4759 -24.2612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.5707 AuxInfo=1/0/N:12,11,9,8,6,7,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:21ClC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s6s7;s1s4;s5;s8s11;s5;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.555310 0.000000 4.851703 1.450645 0.000000 2.858108 1.448299 2.495197 0.000000 3.588199 1.434939 2.478192 2.531872 0.000000 5.438302 2.493440 1.434805 2.856482 3.790828 0.000000 3.782779 2.463303 2.839073 1.402711 3.794524 2.443631 0.000000 5.853790 2.490839 1.434753 3.805429 2.836155 2.498319 4.273793 0.000000 5.006174 2.862854 2.458827 2.469634 4.296760 1.394762 1.427901 3.772392 0.000000 1.927792 2.570698 3.882446 1.498059 3.010712 4.352960 2.499236 5.060434 3.827316 0.000000 4.845263 2.464408 2.844095 3.803772 1.396975 4.278820 4.927193 2.446141 5.128009 4.406978 0.000000 5.858368 2.862670 2.461529 4.310394 2.455911 3.774386 5.125952 1.395289 4.920265 5.273216 1.430952 0.000000 2.980334 2.191091 3.472104 2.771172 1.094502 4.677898 4.162262 3.930153 4.950681 2.659744 2.158426 3.445187 0.000000 6.491618 3.480812 2.185379 3.953182 4.661049 1.096727 3.444062 2.716075 2.168826 5.449512 4.905490 4.106521 5.624489 0.000000 3.893566 3.456929 3.935718 2.161839 4.687606 3.429878 1.096710 5.370458 2.184624 2.687515 5.908931 6.199553 4.875711 4.342046 0.000000 6.840561 3.477871 2.183583 4.676042 3.932902 2.713217 4.898946 1.096788 4.102897 6.022267 3.446786 2.169090 5.026852 2.468244 5.976418 0.000000 5.830930 3.957736 3.455244 3.451193 5.391734 2.167014 2.186383 4.662421 1.095036 4.685068 6.198172 5.896760 6.028479 2.508617 2.504020 4.808591 0.000000 2.428124 2.816814 4.207268 2.188407 2.819743 4.904576 3.350626 5.198547 4.573941 1.099518 4.144588 5.179605 2.238604 5.980756 3.623805 6.219667 5.488249 0.000000 2.432329 3.483490 4.651560 2.166946 4.082650 4.847202 2.610427 5.933321 4.031378 1.098298 5.474106 6.273868 3.736027 5.921250 2.338630 6.827627 4.692692 1.806637 0.000000 5.274431 3.456220 3.939596 4.691926 2.163323 5.374282 5.906996 3.432891 6.199847 5.049545 1.095602 2.189023 2.484216 5.982280 6.840112 4.346099 7.277186 4.625690 6.131845 0.000000 6.847452 3.957990 3.456966 5.405790 3.441581 4.662532 6.195710 2.166816 5.895586 6.341208 2.190980 1.095422 4.339858 4.809733 7.276566 2.507421 6.821859 6.190334 7.353762 2.513010 0.000000 1.1781647 0.6675011 0.4521184 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4208 LenP2D= 14695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.48D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -883.793188539998 -883.856880206448 -0.063691666449 -883.953388812695 -0.096508606247 -883.949238214206 0.004150598489 -883.958758442986 -0.009520228781 -883.961215094640 -0.002456651654 -883.961229915400 -0.000014820760 -883.961237707019 -0.000007791620 -883.961372971340 -0.000135264320 -883.961373104243 -0.000000132904 -883.961373063753 0.000000040491 -883.961373232260 -0.000000168508 -883.961373236226 -0.000000003966 -883.961373236463 -0.000000000238 -883.961373236475 -0.000000000012 -883.961373236482 -0.000000000006 -883.961373236 16 8.812707011944e+02 -3.510857119316e+03 1.029057229563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.21377776e-01 3.86009471e-01 -5.75366744e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016813998 -0.023898614 0.039251113 -0.004102646 -0.010320075 -0.001807691 0.006666397 0.008656714 0.002111723 -0.028707407 0.003196174 -0.009201494 0.016763510 -0.021378410 -0.000112500 -0.010992096 0.020126772 0.001353029 -0.008264032 -0.011790000 -0.003465566 0.022342583 -0.006284963 0.001893488 0.015702225 0.018555497 0.005088803 0.006638117 0.017037072 -0.038185007 -0.015480064 -0.017149772 -0.004345275 0.015225581 0.020983423 0.004580712 -0.007142734 -0.001867707 -0.000554585 0.005456015 0.002884590 0.001059065 -0.006235152 -0.001974731 -0.001037750 0.001300593 0.005950487 0.000953242 -0.001971464 0.005908392 0.000462832 0.004590821 -0.005302625 0.001276248 -0.003407341 0.003175834 0.000382972 0.001918386 -0.006060452 -0.000494015 0.006512709 -0.000447606 0.000790656 0.039251113 0.012355650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.976907197372 -883.977078278332 -0.000171080960 -883.977075393617 0.000002884716 -883.977080567953 -0.000005174336 -883.977180424651 -0.000099856698 -883.977180016941 0.000000407710 -883.977180645661 -0.000000628720 -883.977180755117 -0.000000109457 -883.977180784238 -0.000000029121 -883.977180785025 -0.000000000787 -883.977180785074 -0.000000000049 -883.977180785077 -0.000000000003 -883.977180785 12 8.804080889093e+02 -3.481014457533e+03 1.014682949216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.677299 -9.958751 -9.929495 -9.926576 -9.925241 -9.918956 -9.917262 -9.916340 -9.914054 -9.913839 -9.913521 -9.911465 -9.155795 -6.981526 -6.967988 -6.967930 -0.806718 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1.230470 1.248032 1.255916 1.333424 1.429814 1.465583 5.915667 5.923850 5.937162 8.670547 22.257907 22.465676 22.543848 22.564101 22.595590 22.599765 22.660984 22.686065 22.709744 22.757251 22.783804 217.542796 137.017159 15.957152 15.954595 15.953612 15.953616 15.954790 15.954215 15.955650 15.955537 15.954826 15.955376 15.954236 21.398537 20.480078 20.497576 20.497633 1.500267 1.856269 1.829321 2.006126 1.640973 1.781782 1.850838 1.487912 1.499525 1.408889 1.225356 1.338925 1.190955 1.147200 1.315278 1.268658 1.387823 1.422910 1.361827 1.310553 1.250459 1.401083 1.503986 1.449451 1.077224 1.311836 2.302621 2.176339 1.219372 1.285700 1.587941 1.441315 1.839251 1.770343 1.583490 1.229812 1.229849 1.195542 1.226480 1.208944 1.567024 1.208713 1.176281 1.313569 1.294685 1.320063 1.381026 0.961982 1.043050 1.114583 1.194684 1.317113 1.289076 1.293514 1.365145 1.304031 1.902414 1.864473 1.620698 1.680495 1.632699 1.453770 2.149733 1.894595 1.680422 1.520078 1.459364 1.712513 1.739396 2.215403 1.776647 1.585016 2.567581 1.768904 1.836463 1.842991 2.176880 1.674769 2.272489 1.631465 2.097404 2.449072 2.535964 2.736167 2.382471 3.421312 2.730418 3.002659 2.625469 2.979178 3.032182 2.175613 2.144753 2.523675 2.868128 2.830437 3.009280 2.946185 2.995031 2.964018 2.983327 3.367464 3.153539 2.693742 2.658361 2.599440 2.699111 2.827574 3.136435 2.680486 2.700885 2.743870 2.858342 2.891999 16.521671 16.519854 16.569428 34.756513 57.411420 57.406659 57.406849 57.399646 57.405509 57.398311 57.400950 57.404604 57.396720 57.390064 57.376598 561.709004 8.804080889093D+02 PT548.900S 2017-04-14T10:16:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl C C C C C C C C C C C H H H H H H H H H -0.005835 0.207326 0.426115 0.406581 -0.372101 -0.449283 -0.382053 -0.434023 -0.247093 -0.870950 -0.272741 -0.242954 0.241555 0.243887 0.244968 0.242222 0.235184 0.273097 0.285788 0.235013 0.235296 0.00000 -9.91896 -9.91726 -9.91634 -9.91405 -9.91384 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22403 0.97409 1.01240 1.07940 0.93438 1.80169 1.79597 1.78950 0.22813 0.22858 0.22901 0.90164 0.82884 0.74743 0.97930 0.86686 0.72314 1.17436 0.81377 0.75230 0.49746 0.90858 0.91739 0.77629 -0.10615 -0.14288 0.20001 1.17436 0.81383 0.75638 0.43923 0.91939 0.91433 0.77172 -0.16824 -0.22349 0.19525 1.17437 0.81392 0.75568 0.36746 0.89819 0.90477 0.78969 -0.25835 -0.10310 0.20658 1.17437 0.81399 0.75240 0.55996 0.93206 0.92487 0.75938 0.07932 0.12047 0.25090 1.17439 0.81400 0.75496 0.56059 0.93341 0.92087 0.75375 0.16468 0.11576 0.24334 1.17441 0.81404 0.75533 0.55491 0.93574 0.91499 0.75434 0.20363 0.06460 0.24675 1.17438 0.81401 0.75327 0.55271 0.91294 0.93784 0.76081 0.09152 0.17730 0.24796 1.17440 0.81415 0.75409 0.52500 0.91894 0.93125 0.76120 -0.00495 0.12863 0.23802 1.17443 0.81403 0.72398 0.90104 0.94717 0.87563 0.77176 0.25167 0.19636 0.15747 1.17441 0.81412 0.75525 0.53533 0.91895 0.93204 0.75207 0.00883 0.12532 0.23801 1.17441 0.81415 0.75482 0.53142 0.93674 0.91307 0.75563 0.14756 -0.02804 0.23950 0.51619 0.22633 0.51535 0.24381 0.51574 0.24855 0.51560 0.24610 0.51556 0.25254 0.51041 0.21716 0.51219 0.21101 0.51571 0.25432 0.51575 0.25351 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl C C C C C C C C C C C H H H H H H H H H -0.088247 0.208873 0.407247 0.450787 -0.367714 -0.435763 -0.418737 -0.422752 -0.240711 -0.813550 -0.254345 -0.239264 0.257482 0.240844 0.235711 0.238302 0.231897 0.272424 0.276808 0.229975 0.230734 0.00000 4.84827998e-01 6.73006734e-01 -6.31276750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2323 1.7106 -1.6045 2.6494 -70.7526 -71.5175 -81.6438 -5.6060 6.2342 4.5122 3.8854 3.1205 -7.0059 -5.6060 6.2342 4.5122 79.2617 70.6641 -14.6983 35.8998 34.3667 -14.7114 14.0407 13.8712 -7.9048 -5.2096 -1726.1255 -1195.2180 -186.9023 -204.7162 79.8428 -186.0168 60.4448 21.3891 36.5681 -510.7679 -353.2101 -254.4591 30.4089 20.6646 -33.4576 0 -883.9771808 6.529E-9 3.389E-4 2.8886883,2.3199926,-5.2086809,-4.1679508,4.6349521,3.3547239 C01 [X(C11H9Cl1)] 0.484828 0.6730067 -0.6312767 @ -0.000049837 -0.000356375 0.000508145 0.000234936 0.000382955 -0.000011776 -0.000097148 -0.000184686 0.000052922 0.000653324 -0.000910564 -0.000143536 -0.000963584 0.000335660 0.000001476 0.000588931 -0.000293636 -0.000046638 -0.000277275 0.000403308 0.000110122 -0.000461757 0.000615328 -0.000031384 -0.000524760 -0.000238289 -0.000059460 0.000366879 0.000959724 -0.000447565 0.000677451 0.000245755 0.000179791 -0.000217773 -0.000721142 -0.000155451 0.000237835 -0.000071183 0.000030111 -0.000191028 0.000047305 0.000001451 0.000110805 0.000047718 0.000016151 0.000092735 -0.000194696 0.000033856 0.000096300 -0.000003233 -0.000032782 -0.000199859 -0.000032097 0.000090107 0.000010439 -0.000138860 -0.000106190 -0.000045486 0.000035430 -0.000032879 -0.000041129 0.000071577 0.000043530 167.5707 AuxInfo=1/0/N:12,11,9,8,6,7,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:21ClC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s6s7;s1s4;s5;s8s11;s5;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000006845 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 167.5707 0 1 AuxInfo=1/0/N:12,11,9,8,6,7,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:21ClC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s6s7;s1s4;s5;s8s11;s5;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5796.inp" -scrdir="/scratch/" chk=000006845-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 000006845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 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 (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| 0.000998 0.000341 0.017337 0.005284 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.078251e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.9462359879 146 336 146 46 46 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 21 21 21 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 0 167.5707 AuxInfo=1/0/N:12,11,9,8,6,7,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:21ClC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s6s7;s1s4;s5;s8s11;s5;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.555310 0.000000 4.851703 1.450645 0.000000 2.858108 1.448299 2.495197 0.000000 3.588199 1.434939 2.478192 2.531872 0.000000 5.438302 2.493440 1.434805 2.856482 3.790828 0.000000 3.782778 2.463303 2.839074 1.402711 3.794524 2.443631 0.000000 5.853789 2.490838 1.434753 3.805428 2.836155 2.498319 4.273794 0.000000 5.006174 2.862854 2.458828 2.469634 4.296761 1.394762 1.427902 3.772393 0.000000 1.927791 2.570699 3.882446 1.498060 3.010712 4.352960 2.499236 5.060435 3.827317 0.000000 4.845263 2.464408 2.844095 3.803772 1.396975 4.278820 4.927193 2.446141 5.128010 4.406978 0.000000 5.858368 2.862669 2.461529 4.310393 2.455911 3.774385 5.125952 1.395289 4.920265 5.273216 1.430951 0.000000 2.980334 2.191091 3.472104 2.771172 1.094502 4.677898 4.162262 3.930153 4.950681 2.659744 2.158426 3.445187 0.000000 6.491619 3.480813 2.185379 3.953182 4.661050 1.096727 3.444063 2.716076 2.168826 5.449513 4.905490 4.106521 5.624489 0.000000 3.893566 3.456929 3.935719 2.161839 4.687606 3.429878 1.096710 5.370458 2.184623 2.687516 5.908931 6.199552 4.875711 4.342047 0.000000 6.840561 3.477871 2.183583 4.676041 3.932903 2.713217 4.898946 1.096788 4.102898 6.022268 3.446786 2.169091 5.026852 2.468243 5.976418 0.000000 5.830931 3.957736 3.455243 3.451192 5.391733 2.167014 2.186384 4.662421 1.095036 4.685068 6.198172 5.896759 6.028479 2.508617 2.504020 4.808590 0.000000 2.428124 2.816813 4.207268 2.188407 2.819743 4.904576 3.350626 5.198546 4.573941 1.099518 4.144588 5.179605 2.238604 5.980757 3.623805 6.219667 5.488248 0.000000 2.432329 3.483490 4.651561 2.166946 4.082650 4.847202 2.610426 5.933321 4.031378 1.098298 5.474106 6.273868 3.736027 5.921251 2.338630 6.827627 4.692692 1.806638 0.000000 5.274431 3.456220 3.939597 4.691927 2.163324 5.374282 5.906997 3.432891 6.199848 5.049546 1.095603 2.189023 2.484217 5.982281 6.840113 4.346100 7.277186 4.625690 6.131846 0.000000 6.847452 3.957990 3.456966 5.405790 3.441581 4.662532 6.195711 2.166816 5.895586 6.341208 2.190980 1.095422 4.339858 4.809733 7.276566 2.507421 6.821859 6.190334 7.353762 2.513010 0.000000 C11H9Cl 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 0 167.5707 AuxInfo=1/0/N:12,11,9,8,6,7,5,10,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:21ClC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s6s7;s1s4;s5;s8s11;s5;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1781647 0.6675011 0.4521184 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= 4465 NPrTT= 22433 LenC2= 4208 LenP2D= 14695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.48D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -883.826017759021 -883.877529705007 -0.051511945986 -883.965273018554 -0.087743313546 -883.963831803933 0.001441214620 -883.972993509105 -0.009161705172 -883.977136563129 -0.004143054023 -883.977175434609 -0.000038871480 -883.977184800065 -0.000009365456 -883.977186723486 -0.000001923421 -883.977215940556 -0.000029217070 -883.977216026771 -0.000000086215 -883.977216012983 0.000000013788 -883.977216080997 -0.000000068013 -883.977216084684 -0.000000003688 -883.977216084833 -0.000000000149 -883.977216084828 0.000000000006 -883.977216084840 -0.000000000013 -883.977216085 17 8.804078528281e+02 -3.481013952959e+03 1.014682648059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177097. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 4.56D+02 1.38D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 8.55D+01 1.92D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 5.43D-01 8.40D-02. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 1.55D-04 1.36D-03. 46 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 5.27D-08 2.33D-05. 8 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 3.09D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 9.60D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.014 8.615 160.295 7.944 -2.059 63.741 323.960 17.187 356.275 24.106 -6.620 106.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT731.500S 2017-04-14T10:20:04.000+02:00 -100.67731 -9.95876 -9.92950 -9.92657 -9.92524 -9.91896 -9.91727 -9.91634 -9.91406 -9.91384 -9.91353 -9.91147 -9.15580 -6.98154 -6.96800 -6.96794 -0.80672 -0.76594 -0.74815 -0.70932 -0.68006 -0.66749 -0.61415 -0.56937 -0.56287 -0.52873 -0.47172 -0.46447 -0.45209 -0.41763 -0.40448 -0.39054 -0.38150 -0.37536 -0.36903 -0.35834 -0.34569 -0.33682 -0.30480 -0.30090 -0.29780 -0.26247 -0.24567 -0.24362 -0.23026 -0.20377 -0.08820 -0.05027 -0.04113 0.00448 0.04119 0.08820 0.09812 0.10790 0.11814 0.12643 0.13022 0.13559 0.14387 0.14813 0.15335 0.18844 0.19562 0.21330 0.21882 0.23510 0.24242 0.24700 0.25396 0.26924 0.28071 0.29521 0.31144 0.31411 0.32077 0.33656 0.34693 0.34936 0.36271 0.36573 0.37316 0.37718 0.38039 0.38846 0.39817 0.39929 0.41035 0.42058 0.42479 0.44404 0.45501 0.47641 0.49321 0.49531 0.50797 0.56192 0.57082 0.58047 0.59788 0.62357 0.62674 0.63525 0.65157 0.70147 0.72011 0.73273 0.74794 0.76568 0.78323 0.82407 0.87896 0.90310 0.93156 0.95418 0.97263 0.98594 0.99582 1.02043 1.04111 1.09274 1.11315 1.14399 1.16293 1.17345 1.23045 1.24803 1.25591 1.33342 1.42980 1.46559 5.91564 5.92383 5.93716 8.67053 22.25790 22.46567 22.54384 22.56409 22.59559 22.59976 22.66098 22.68606 22.70974 22.75724 22.78380 217.54279 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 Cl C C C C C C C C C C C H H H H H H H H H -0.088219 0.208999 0.407153 0.450569 -0.367832 -0.435705 -0.418649 -0.422730 -0.240654 -0.813596 -0.254313 -0.239291 0.257540 0.240843 0.235710 0.238298 0.231886 0.272445 0.276828 0.229958 0.230761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl C C C C C C C C C C C -0.088219 0.208999 0.407153 0.450569 -0.110292 -0.194862 -0.182939 -0.184432 -0.008768 -0.264323 -0.024356 -0.008530 0.00000 -7.34713059e-01 4.65389386e-01 5.74496736e-01 1.60013711e+02 8.61494418e+00 1.60295492e+02 7.94365693e+00 -2.05891612e+00 6.37412701e+01 -7.6027 -0.0014 0.0016 0.0019 5.7957 7.7465 62.9463 82.9600 161.7641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.9242 82.9559 161.7640 178.0101 269.2466 287.1719 408.8593 423.5850 470.5168 483.9146 505.7751 523.8697 575.8107 605.8456 670.3889 699.6117 746.9188 784.1939 791.1710 815.0651 861.3376 882.6518 905.8664 927.2879 962.9717 986.6757 995.4012 1022.4042 1046.2752 1081.1134 1130.9590 1153.2460 1176.9404 1185.0225 1236.4844 1247.7762 1255.1354 1282.5010 1380.7478 1407.9469 1420.6064 1441.8935 1456.4068 1468.2717 1517.3762 1588.0946 1598.5346 1634.2847 3065.5020 3121.6692 3122.6732 3129.1809 3134.7950 3145.0045 3151.4250 3159.4220 3165.9293 6.7321 6.2296 4.9027 4.0702 3.6329 3.5540 3.4857 3.0751 3.3192 5.0557 5.7289 4.6696 6.1316 3.8157 3.3664 5.0340 1.3669 4.0305 1.9963 1.6037 3.0449 1.9216 1.7645 1.4541 1.3785 1.3681 1.3574 3.0702 2.3309 2.3094 1.1318 1.3921 1.1114 1.2322 1.7678 1.1679 1.8004 1.8871 2.2099 3.0334 5.5224 2.3514 2.5117 1.1583 3.7531 7.4861 5.2575 6.5478 1.0578 1.0868 1.0865 1.0919 1.0887 1.1094 1.0952 1.0989 1.1002 0.0157 0.0253 0.0756 0.0760 0.1552 0.1727 0.3433 0.3251 0.4329 0.6975 0.8634 0.7551 1.1978 0.8252 0.8914 1.4517 0.4493 1.4604 0.7362 0.6277 1.3310 0.8820 0.8531 0.7367 0.7532 0.7847 0.7924 1.8909 1.5034 1.5904 0.8529 1.0909 0.9070 1.0195 1.5925 1.0713 1.6710 1.8288 2.4823 3.5428 6.5663 2.8804 3.1390 1.4712 5.0913 11.1239 7.9155 10.3038 5.8569 6.2398 6.2423 6.2996 6.3033 6.4654 6.4085 6.4631 6.4970 1.4275 1.3139 2.3765 2.1301 2.3735 1.9662 2.8968 3.7823 0.8181 7.9799 2.1234 36.4615 32.6958 17.3490 8.7929 7.4230 4.1742 14.2741 83.3406 45.5241 4.7502 4.6306 1.5297 0.2502 1.7666 2.0588 0.7905 6.4787 2.8040 4.0292 5.1299 7.6889 3.4745 5.1338 8.7015 15.3453 26.2456 1.9174 4.2568 1.1868 0.4624 2.3537 1.6274 12.6487 14.1344 4.2833 1.9322 0.2659 21.3863 1.5157 0.8974 15.5354 7.9761 9.4831 22.4020 33.7140 20.9909 17 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.15 0.24 -0.08 -0.05 -0.08 0.04 -0.01 -0.02 -0.03 -0.02 -0.13 0.06 -0.15 -0.07 0.10 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