Gaussian 09 GINC-KIMIK2123 CBGUSER 000045694 EM64L-G09RevD.01 14-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 158.09049999999996 0 1 AuxInfo=1/0/N:7,5,11,10,6,12,8,9,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,10.1/rA:23OOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s2s4;s1s3s4;s8;s10;s2s11;s5;s5;s6;s6;s7;s7;s7;s4;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13083.inp" -scrdir="/scratch/" chk=000045694.chk nprocshared=8 mem=31GB #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 000045694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 10 10 11 11 12 6 9 8 12 9 8 9 20 6 7 13 14 15 16 17 18 19 10 11 21 12 22 23 1.4209 1.3754 1.3456 1.3588 1.2247 1.3956 1.3809 1.016 1.5211 1.5181 1.0965 1.0966 1.0964 1.0963 1.0947 1.0945 1.0946 1.3569 1.4154 1.08 1.3756 1.0803 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 8 9 6 6 6 7 7 13 1 1 1 5 5 15 5 5 5 17 17 18 2 2 4 1 1 3 8 8 11 10 10 12 2 2 11 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 12 9 20 20 7 13 14 13 14 14 5 15 16 15 16 16 17 18 19 18 19 19 4 10 10 3 4 4 11 21 21 12 22 22 11 23 23 116.5239 105.5587 126.5061 115.4908 118.003 111.8383 109.6105 109.5975 109.8207 109.8675 105.9339 108.8618 109.4131 109.4697 109.9868 109.9929 109.1022 111.0027 110.282 111.0013 108.0657 108.3112 108.0706 116.8567 112.534 130.6094 122.8573 108.9086 128.2341 105.2273 128.2093 126.5634 106.1132 127.6093 126.2775 110.5669 115.6424 133.7907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 12 12 8 8 9 9 20 20 8 8 20 20 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 2 2 4 4 8 8 21 21 10 10 22 22 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 9 9 8 8 12 12 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 5 15 16 3 4 4 10 11 23 2 10 2 10 1 3 1 3 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 11 21 11 21 12 22 12 22 2 23 2 23 179.9983 59.7753 -59.7372 -0.0051 -179.9988 -179.9939 -0.0053 0.0117 -179.9989 -179.9769 0.037 -0.0007 -179.9868 179.9943 0.001 0.0186 -179.9747 -179.3863 -59.5183 60.6728 -57.3426 62.5254 -177.2834 58.5194 178.3874 -61.4214 60.2899 -179.9736 -60.2318 -61.6332 58.1033 177.845 -177.7707 -58.0342 61.7075 -0.0029 -179.9905 179.9837 -0.0039 0.0097 179.9998 179.9977 -0.0123 -0.0135 179.9998 179.9962 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 22863 LenC2= 3991 LenP2D= 13600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.58D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00526 0.01416 0.01750 0.01847 0.01945 0.01969 0.02018 0.02076 0.02182 0.02267 0.02289 0.02374 0.02501 0.03801 0.04984 0.05312 0.05419 0.05567 0.05641 0.08150 0.10977 0.12041 0.13597 0.14491 0.16000 0.16000 0.16000 0.16022 0.16032 0.16163 0.21018 0.21930 0.22014 0.22242 0.22618 0.24970 0.25009 0.25897 0.28520 0.30326 0.30873 0.33296 0.34061 0.34084 0.34093 0.34278 0.34287 0.34299 0.34517 0.35965 0.35983 0.36126 0.43481 0.45014 0.45630 0.47126 0.49208 0.49633 0.51491 0.53523 0.54477 0.93080 RFO step: Lambda=-2.83502539D-05 EMin= 4.86917341D-03 1 2 3 0.00184221 0.00000254 0.00000000 0.00000234 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.80852 2.65395 2.65178 2.68595 2.37397 2.63991 2.62441 1.93106 2.89145 2.92023 2.09086 2.09084 2.09182 2.09181 2.09086 2.08736 2.09088 2.62045 2.74544 2.05121 2.61019 2.05706 2.05097 2.01052 1.84927 2.15818 2.06692 2.05808 1.93917 1.90399 1.90431 1.92293 1.92286 1.86909 1.86883 1.89887 1.89877 1.95568 1.95590 1.88451 1.94354 1.93256 1.94362 1.88015 1.88121 1.88004 1.98558 1.93795 2.35966 2.18907 1.88865 2.20547 1.84535 2.19213 2.24571 1.88457 2.20183 2.19678 1.90764 2.01380 2.36175 -3.14096 1.02521 -1.02375 0.00002 -3.14157 3.14159 0.00000 -0.00004 3.14158 -3.14139 0.00020 0.00011 -3.14148 3.14145 -0.00014 -0.00005 3.14155 -3.13917 -1.05843 1.06327 -1.01589 1.06485 -3.09663 1.02060 3.10134 -1.06014 1.05101 -3.14068 -1.04928 -1.06118 1.03032 3.12172 -3.11962 -1.02813 1.06328 0.00004 3.14157 -3.14155 -0.00003 -0.00007 3.14156 -3.14159 0.00004 0.00007 -3.14156 -3.14156 0.00000 0.00153 -0.00105 0.00014 -0.00036 -0.00150 0.00000 -0.00066 -0.00001 -0.00039 -0.00011 -0.00025 -0.00025 -0.00045 -0.00045 -0.00028 -0.00027 -0.00028 -0.00117 -0.00077 -0.00002 -0.00004 -0.00013 -0.00013 0.00021 -0.00057 0.00031 -0.00053 0.00022 0.00016 0.00000 -0.00001 -0.00007 -0.00006 -0.00003 0.00010 -0.00011 -0.00010 -0.00003 -0.00005 0.00018 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00005 0.00026 -0.00031 0.00023 -0.00010 -0.00013 0.00032 0.00000 -0.00032 -0.00031 0.00004 0.00027 0.00030 -0.00043 0.00013 0.00000 0.00005 -0.00005 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 -0.00009 0.00009 0.00002 -0.00008 0.00010 -0.00002 -0.00012 0.00006 0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00007 0.00006 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00177 0.00007 0.00133 0.00105 0.00003 0.00004 0.00016 -0.00020 -0.00045 -0.00006 -0.00023 -0.00023 -0.00026 -0.00026 -0.00013 -0.00009 -0.00013 -0.00086 -0.00015 -0.00008 -0.00100 -0.00008 0.00002 -0.00121 0.00005 0.00011 -0.00021 0.00010 0.00003 -0.00011 -0.00012 -0.00010 -0.00009 0.00041 -0.00038 -0.00080 -0.00078 0.00069 0.00069 0.00049 -0.00016 0.00008 -0.00018 0.00008 0.00011 0.00009 -0.00035 -0.00056 0.00091 -0.00050 0.00071 -0.00021 0.00042 -0.00092 0.00051 0.00065 -0.00054 -0.00010 -0.00055 -0.00039 0.00094 0.00000 -0.00014 0.00016 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00033 -0.00115 0.00046 -0.00052 -0.00134 0.00027 -0.00015 -0.00097 0.00064 -0.00004 0.00001 0.00006 0.00014 0.00020 0.00024 -0.00025 -0.00019 -0.00015 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00398 -0.00201 0.00039 -0.00036 -0.00145 -0.00004 -0.00145 0.00011 -0.00113 -0.00006 -0.00061 -0.00060 -0.00122 -0.00123 -0.00070 -0.00073 -0.00070 -0.00186 -0.00162 0.00004 0.00041 -0.00027 -0.00035 0.00120 -0.00226 0.00116 -0.00288 0.00173 0.00102 0.00045 0.00027 -0.00033 -0.00027 -0.00122 -0.00014 -0.00122 -0.00115 0.00003 -0.00006 0.00241 0.00021 -0.00037 0.00018 -0.00011 0.00014 -0.00006 0.00007 0.00100 -0.00107 0.00149 -0.00080 -0.00069 0.00103 0.00058 -0.00160 -0.00167 0.00006 0.00161 0.00191 -0.00275 0.00084 -0.00006 0.00068 -0.00087 -0.00006 -0.00009 -0.00001 0.00001 0.00009 0.00002 -0.00009 -0.00011 -0.00004 -0.00006 0.00005 0.00002 0.00000 -0.00003 -0.00117 -0.00274 0.00036 -0.00062 -0.00219 0.00091 -0.00168 -0.00325 -0.00014 0.00002 -0.00022 -0.00042 -0.00100 -0.00124 -0.00144 0.00086 0.00062 0.00042 -0.00009 0.00000 -0.00007 0.00002 0.00015 0.00006 0.00005 -0.00003 -0.00015 -0.00005 -0.00007 0.00003 0.00575 -0.00195 0.00172 0.00069 -0.00142 0.00000 -0.00128 -0.00009 -0.00157 -0.00012 -0.00084 -0.00083 -0.00148 -0.00149 -0.00083 -0.00081 -0.00083 -0.00272 -0.00177 -0.00004 -0.00059 -0.00035 -0.00033 -0.00001 -0.00221 0.00126 -0.00309 0.00183 0.00105 0.00034 0.00015 -0.00043 -0.00036 -0.00081 -0.00052 -0.00202 -0.00193 0.00071 0.00062 0.00289 0.00005 -0.00028 0.00000 -0.00003 0.00024 0.00003 -0.00028 0.00044 -0.00016 0.00099 -0.00009 -0.00090 0.00144 -0.00035 -0.00109 -0.00103 -0.00048 0.00151 0.00135 -0.00313 0.00178 -0.00005 0.00054 -0.00071 -0.00007 -0.00010 -0.00001 0.00000 0.00009 0.00001 -0.00010 -0.00013 -0.00004 -0.00006 0.00006 0.00003 -0.00001 -0.00004 -0.00151 -0.00390 0.00083 -0.00114 -0.00353 0.00119 -0.00183 -0.00422 0.00050 -0.00002 -0.00021 -0.00037 -0.00086 -0.00104 -0.00120 0.00062 0.00043 0.00027 -0.00009 0.00000 -0.00006 0.00002 0.00014 0.00006 0.00005 -0.00002 -0.00014 -0.00005 -0.00007 0.00003 2.81427 2.65200 2.65350 2.68664 2.37255 2.63991 2.62312 1.93097 2.88987 2.92011 2.09002 2.09001 2.09034 2.09032 2.09003 2.08655 2.09005 2.61773 2.74367 2.05117 2.60960 2.05671 2.05065 2.01051 1.84706 2.15945 2.06383 2.05991 1.94022 1.90433 1.90446 1.92250 1.92249 1.86829 1.86831 1.89686 1.89684 1.95639 1.95652 1.88740 1.94359 1.93228 1.94361 1.88012 1.88145 1.88007 1.98530 1.93839 2.35950 2.19006 1.88856 2.20457 1.84679 2.19178 2.24462 1.88355 2.20135 2.19829 1.90899 2.01067 2.36353 -3.14101 1.02575 -1.02445 -0.00005 3.14151 3.14158 0.00000 0.00004 3.14159 -3.14149 0.00008 0.00007 -3.14155 3.14150 -0.00011 -0.00006 3.14151 -3.14068 -1.06233 1.06410 -1.01703 1.06132 -3.09543 1.01877 3.09712 -1.05964 1.05099 -3.14089 -1.04964 -1.06203 1.02927 3.12052 -3.11901 -1.02770 1.06355 -0.00005 3.14156 3.14157 0.00000 0.00007 -3.14156 -3.14154 0.00002 -0.00007 3.14158 3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001526 0.000321 0.005973 0.001842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.601054e-05 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 10 10 11 11 12 6 9 8 12 9 8 9 20 6 7 13 14 15 16 17 18 19 10 11 21 12 22 23 1.4862 1.4044 1.4033 1.4213 1.2562 1.397 1.3888 1.0219 1.5301 1.5453 1.1064 1.1064 1.1069 1.1069 1.1064 1.1046 1.1064 1.3867 1.4528 1.0855 1.3813 1.0885 1.0853 -DE/DX = 0.0015|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0015|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 8 8 8 9 6 6 6 7 7 13 1 1 1 5 5 15 5 5 5 17 17 18 2 2 4 1 1 3 8 8 11 10 10 12 2 2 11 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 12 9 20 20 7 13 14 13 14 14 5 15 16 15 16 16 17 18 19 18 19 19 4 10 10 3 4 4 11 21 21 12 22 22 11 23 23 115.1941 105.9554 123.6549 118.4256 117.9195 111.1065 109.0904 109.1091 110.1756 110.1715 107.0911 107.0763 108.7974 108.7914 112.0523 112.0649 107.9744 111.3565 110.7278 111.3609 107.7248 107.7852 107.7183 113.7651 111.0365 135.1984 125.4244 108.2116 126.364 105.7306 125.5996 128.6698 107.978 126.1556 125.8663 109.2994 115.3824 135.3182 -DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001 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 9 9 9 6 6 12 12 8 8 9 9 20 20 8 8 20 20 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 2 2 4 4 8 8 21 21 10 10 22 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 6 6 6 9 9 8 8 12 12 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 5 15 16 3 4 4 10 11 23 2 10 2 10 1 3 1 3 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 11 21 11 21 12 22 12 22 2 23 2 -179.9638 58.7404 -58.6563 0.0012 180.0014 179.9998 -0.0001 -0.0024 179.999 -179.9883 0.0116 0.0063 -179.9938 179.9917 -0.0081 -0.003 179.9973 -179.8613 -60.6437 60.9211 -58.2061 61.0115 -177.4236 58.4759 177.6935 -60.7416 60.2185 -179.9476 -60.1191 -60.8009 59.0329 178.8614 -178.7411 -58.9073 60.9213 0.0024 179.9985 180.0025 -0.0014 -0.0038 -180.0018 -179.9998 0.0023 0.0039 180.0021 180.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:7,5,11,10,6,12,8,9,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,10.1/rA:23OOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s2s4;s1s3s4;s8;s10;s2s11;s5;s5;s6;s6;s7;s7;s7;s4;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 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2.455732 0.000000 4.508474 2.299788 3.041969 2.573613 6.882194 5.551086 8.086715 1.386681 3.155621 0.000000 5.792478 2.286001 4.493515 3.655212 8.205214 6.935537 9.469690 2.264058 4.504934 1.452824 0.000000 5.804542 1.421345 5.051854 3.542854 8.219395 7.124752 9.606527 2.255197 4.710799 2.292883 1.381253 0.000000 2.639631 6.903816 4.672417 4.735021 1.106435 2.161656 2.188976 6.102450 3.969998 7.050413 8.307995 8.211841 0.000000 2.642170 6.906942 4.672790 4.737712 1.106424 2.161890 2.188916 6.104856 3.971658 7.052030 8.310000 8.214596 1.779868 0.000000 2.119984 6.255857 2.729355 3.962353 2.199618 1.106944 2.818081 5.077843 2.699652 5.588497 6.996764 7.307915 2.535928 3.100878 0.000000 2.119902 6.255515 2.728124 3.961897 2.199772 1.106938 2.820486 5.077252 2.698936 5.587627 6.996037 7.307430 3.100746 2.534652 1.790778 0.000000 4.160066 8.671202 5.283452 6.347837 2.203977 2.807921 1.106434 7.590136 5.169903 8.195107 9.599709 9.826122 2.554307 3.115797 2.637157 3.190002 0.000000 4.616298 9.142981 6.261340 6.871892 2.194624 3.498657 1.104584 8.221062 5.873837 9.023100 10.373508 10.413986 2.532635 2.531771 3.831090 3.832475 1.785626 0.000000 4.161129 8.673125 5.282507 6.349208 2.204042 2.807205 1.106446 7.591295 5.170292 8.195459 9.600484 9.827708 3.115908 2.555081 3.185303 2.639041 1.787816 1.785560 0.000000 2.346118 2.479082 3.238599 1.021871 4.570047 3.830519 6.067039 2.086826 2.074102 3.426400 4.292238 3.861871 4.488775 4.492377 4.297467 4.297321 6.438617 6.734935 6.440788 0.000000 4.512086 3.341870 2.563921 3.011494 6.743002 5.300403 7.795264 2.203061 3.107906 1.085454 2.293380 3.348337 7.011855 7.012724 5.218712 5.217603 7.821720 8.797587 7.821257 3.992841 0.000000 6.760999 3.337447 5.236165 4.691584 9.149900 7.820868 10.355522 3.317545 5.425153 2.271940 1.088548 2.203329 9.285672 9.287392 7.816634 7.815825 10.439175 11.294964 10.439638 5.370828 2.773451 0.000000 6.693420 2.126188 6.110283 4.440405 9.078663 8.066603 10.508868 3.254418 5.689593 3.371701 2.284207 1.085328 9.013878 9.016955 8.284560 8.284182 10.759956 11.268876 10.761921 4.585307 4.413052 2.793256 0.000000 4.0143495 0.3210407 0.2989635 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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 22863 LenC2= 3963 LenP2D= 13486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.80D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -590.808342363031 -590.718987321371 0.089355041660 -591.017201856379 -0.298214535008 -591.050872084485 -0.033670228106 -591.106257290599 -0.055385206114 -591.112538453369 -0.006281162770 -591.113115722104 -0.000577268735 -591.113136691639 -0.000020969535 -591.113144634316 -0.000007942676 -591.113194784824 -0.000050150508 -591.113194826528 -0.000000041704 -591.113194910532 -0.000000084004 -591.113194944067 -0.000000033535 -591.113194951499 -0.000000007432 -591.113194951996 -0.000000000496 -591.113194952044 -0.000000000048 -591.113194952052 -0.000000000008 -591.113194952 17 5.893111808591e+02 -2.737347335960e+03 8.792494593766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38253783e-01 -6.31871423e-01 2.18601292e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012683465 -0.036215621 0.000101976 -0.013308934 -0.039340987 -0.000017841 0.009477386 0.046825999 -0.000009325 0.005531518 -0.014203376 -0.000019885 0.005962193 -0.007687271 0.000108775 -0.025621313 0.010401682 -0.000158701 -0.003806335 0.001764399 0.000020759 -0.056984957 0.018718456 0.000062061 0.006403839 -0.024861477 0.000003794 -0.002434442 0.032409436 0.000028397 0.021450881 -0.001465565 -0.000042950 0.051777552 0.002175738 -0.000018143 0.001677082 -0.003360796 -0.005929409 0.001529451 -0.003280994 0.005909586 -0.000331242 0.007012899 -0.003903741 -0.000270807 0.007057631 0.003931075 -0.002042131 0.004787176 -0.005345977 -0.005657462 -0.002958631 0.000010601 -0.002150580 0.004915197 0.005263371 -0.005562134 -0.004927499 0.000011894 -0.005280528 0.000898520 -0.000000436 0.003591718 0.002935000 -0.000002601 0.003365781 -0.001599917 -0.000003283 0.056984957 0.015011805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -591.127201733769 -591.127366319658 -0.000164585889 -591.127329264077 0.000037055582 -591.127432026923 -0.000102762847 -591.127434559504 -0.000002532580 -591.127486095627 -0.000051536124 -591.127485783738 0.000000311889 -591.127486234986 -0.000000451248 -591.127486256469 -0.000000021483 -591.127486264846 -0.000000008377 -591.127486265243 -0.000000000397 -591.127486265264 -0.000000000020 -591.127486265267 -0.000000000003 -591.127486265 13 5.883945183690e+02 -2.714174529635e+03 8.683638763554e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 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 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 -18.832850 -18.806155 -18.756122 -14.058895 -10.056050 -9.999629 -9.956337 -9.950699 -9.909853 -9.905248 -9.902696 -9.894727 -1.026337 -1.013642 -0.934905 -0.877643 -0.731001 -0.725450 -0.684805 -0.633704 -0.582671 -0.555700 -0.534972 -0.518834 -0.491347 -0.479850 -0.445458 -0.431209 -0.416645 -0.403587 -0.389581 -0.383418 -0.370454 -0.356676 -0.356427 -0.331692 -0.330445 -0.328976 -0.302786 -0.302121 -0.282348 -0.255805 -0.247609 -0.236895 -0.183213 -0.041801 -0.003684 0.040108 0.043339 0.060307 0.073219 0.087015 0.109787 0.114882 0.122526 0.129043 0.134625 0.151575 0.151719 0.154379 0.170299 0.171485 0.182993 0.195370 0.212917 0.219969 0.234596 0.241908 0.252250 0.263429 0.269804 0.271156 0.280328 0.284690 0.304839 0.306601 0.323153 0.329045 0.334930 0.335701 0.343903 0.347284 0.359550 0.366228 0.401518 0.406248 0.409928 0.421479 0.422678 0.452729 0.455039 0.501257 0.563283 0.568020 0.570280 0.589143 0.619256 0.641476 0.719390 0.728476 0.730498 0.760867 0.791223 0.810069 0.830804 0.834488 0.843742 0.868086 0.879539 0.904825 0.917894 0.936519 0.983093 1.013879 1.035387 1.052526 1.073544 1.079444 1.091968 1.106131 1.143048 1.186867 1.209663 1.299367 1.332069 1.369530 1.406213 1.643813 1.686691 1.714530 22.316545 22.397656 22.440468 22.485891 22.580833 22.584270 22.640168 22.708348 31.470698 41.488723 41.507800 41.525940 29.116271 29.116177 29.117567 22.044260 15.959118 15.957596 15.959374 15.957291 15.956011 15.957964 15.955671 15.957901 2.431885 2.448020 2.765457 2.160624 1.781671 1.493573 1.811399 1.671855 1.683190 1.591668 1.391738 1.740108 1.726885 1.567511 1.120362 1.671512 1.280888 1.916802 1.452316 1.651163 1.409406 1.429788 1.237483 1.378872 2.139800 1.883141 1.588035 1.164551 1.765656 2.227592 1.550391 2.466243 1.542473 2.134072 1.988068 2.169566 1.833060 1.628542 1.959849 1.328999 1.301311 1.139827 1.198636 1.485108 2.043869 1.214739 1.283156 1.969700 0.857459 1.554216 1.452869 1.854880 1.430897 1.569675 1.785047 1.050515 1.632224 1.384070 1.191141 1.549958 1.277326 1.670017 1.524601 1.258096 2.057751 1.537672 1.223550 1.773182 1.727780 1.368569 1.555732 1.968274 2.434785 2.186551 1.528970 1.979938 1.310211 2.481928 2.651309 3.001240 2.264319 2.155575 2.657607 2.333659 2.212244 3.312060 2.690856 2.584145 2.625566 2.516739 2.666042 2.697678 2.593767 2.744347 2.938741 2.936739 2.877574 2.818191 2.730903 3.057723 3.025985 2.860486 2.479587 2.790878 2.633205 2.738823 2.571558 2.647554 2.691608 2.588726 2.786481 3.195815 2.739714 2.860736 3.712335 5.091114 5.357805 5.292171 57.398190 57.397342 57.398602 57.407978 57.402487 57.398330 57.375908 57.385185 80.073671 105.845236 105.848368 105.844962 5.883945183690D+02 PT424.300S 2017-05-14T17:57:18.000+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 22 23 O O O N C C C C C C C C H H H H H H H H H H H -0.274708 -0.197900 -0.240733 -0.402456 -0.394226 -0.224763 -0.679665 0.319767 0.240102 -0.365590 -0.261704 -0.205534 0.216741 0.216753 0.217005 0.217442 0.214057 0.227925 0.213996 0.341050 0.301212 0.259742 0.261485 0.00000 -9.99963 -9.95634 -9.95070 -9.90985 -9.90525 -9.90270 -9.89473 -1.02634 -1.01364 -0.93491 -0.87764 -0.73100 -0.72545 -0.68480 -0.63370 -0.58267 -0.55570 -0.53497 -0.51883 -0.49135 -0.47985 -0.44546 -0.43121 -0.41665 -0.40359 -0.38958 -0.38342 -0.37045 -0.35668 -0.35643 -0.33169 -0.33044 -0.32898 -0.30279 -0.30212 -0.28235 -0.25580 -0.24761 -0.23689 -0.18321 -0.04180 -0.00368 0.04011 0.04334 0.06031 0.07322 0.08701 0.10979 0.11488 0.12253 0.12904 0.13463 0.15158 0.15172 0.15438 0.17030 0.17149 0.18299 0.19537 0.21292 0.21997 0.23460 0.24191 0.25225 0.26343 0.26980 0.27116 0.28033 0.28469 0.30484 0.30660 0.32315 0.32904 0.33493 0.33570 0.34390 0.34728 0.35955 0.36623 0.40152 0.40625 0.40993 0.42148 0.42268 0.45273 0.45504 0.50126 0.56328 0.56802 0.57028 0.58914 0.61926 0.64148 0.71939 0.72848 0.73050 0.76087 0.79122 0.81007 0.83080 0.83449 0.84374 0.86809 0.87954 0.90483 0.91789 0.93652 0.98309 1.01388 1.03539 1.05253 1.07354 1.07944 1.09197 1.10613 1.14305 1.18687 1.20966 1.29937 1.33207 1.36953 1.40621 1.64381 1.68669 1.71453 22.31655 22.39766 22.44047 22.48589 22.58083 22.58427 22.64017 22.70835 31.47070 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-0.32888 0.00539 0.13620 -0.24600 -0.02534 -0.74747 -0.10530 -0.11121 -0.32730 -0.14366 -0.00281 -1.39912 -0.45168 -1.14250 0.00213 -0.00274 2.81518 0.06938 -2.07162 1.57993 0.96423 -1.31780 -0.43366 -0.10122 -0.50971 -0.34396 -0.11990 0.00704 -0.01041 -0.00129 -0.01324 -0.00292 0.00185 0.04814 -0.01503 -0.04131 -0.00594 0.00026 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|22 H 1S|2S|23 H 1S|2S 1.13237 0.85934 0.94808 0.89316 0.96632 1.16771 1.28923 0.17257 0.39830 0.47784 1.13238 0.85932 0.95695 0.88248 1.00273 1.18221 1.23850 0.18838 0.35101 0.46385 1.13253 0.85919 0.97483 0.85520 1.29250 1.02419 1.06455 0.43602 0.21981 0.40412 1.15904 0.83124 0.82256 0.70736 0.95728 0.99873 1.19705 0.09740 0.16370 0.46675 1.17427 0.81428 0.72550 0.60988 0.84829 0.88276 0.93516 0.05149 0.13372 0.20698 1.17445 0.81418 0.75046 0.60679 0.72156 0.87377 0.97708 -0.00219 0.09538 0.20623 1.17425 0.81441 0.72402 0.68596 0.87378 0.90822 0.92151 0.15521 0.20322 0.21665 1.17436 0.81428 0.77341 0.22520 0.78654 0.84793 0.89922 -0.10572 0.05878 0.20387 1.17449 0.81434 0.79801 0.13401 0.82208 0.85661 0.79493 0.09894 0.08003 0.15700 1.17430 0.81432 0.74793 0.50696 0.88040 0.93105 0.83434 0.02621 0.17468 0.26280 1.17438 0.81425 0.75576 0.48968 0.91333 0.91292 0.79642 0.08595 0.03850 0.26578 1.17445 0.81423 0.76935 0.46167 0.75609 0.91103 0.87521 0.06958 0.08527 0.25752 0.51209 0.27202 0.51211 0.27199 0.51260 0.26450 0.51260 0.26438 0.50993 0.27661 0.51043 0.26266 0.50993 0.27665 0.48262 0.17008 0.50490 0.20027 0.51041 0.23677 0.51001 0.22974 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 O O O N C C C C C C C C H H H H H H H H H H H -0.304920 -0.257809 -0.262924 -0.401107 -0.382325 -0.217717 -0.677225 0.322134 0.269566 -0.352976 -0.246974 -0.174401 0.215893 0.215892 0.222897 0.223020 0.213454 0.226907 0.213421 0.347298 0.294830 0.252812 0.260252 0.00000 -4.66996959e-01 -5.69806113e-01 6.47491462e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1870 -1.4483 0.0016 1.8726 -53.3650 -72.1126 -72.8588 1.0201 0.0024 0.0001 12.7471 -6.0005 -6.7467 1.0201 0.0024 0.0001 43.1894 -7.6663 0.0663 20.1567 2.8190 0.0280 -1.8621 -0.4294 0.0406 -0.0323 -3835.1002 -364.0157 -91.7856 -13.4511 -0.7119 7.2204 0.2221 -0.7084 0.1865 -739.6345 -768.5097 -77.3163 -0.0247 -0.3120 -11.8376 0 -591.1274863 6.335E-9 5.628E-4 9.4771674,-4.4611951,-5.0159723,0.7583974,0.0017963,0.0000435 C01 [X(C8H11N1O3)] -0.466997 -0.5698061 0.0006475 @ 0.002274632 -0.000166697 0.000003095 0.000399985 -0.000588178 0.000004126 0.000081394 -0.001507165 0.000001537 -0.000995751 0.000952032 -0.000003159 0.000324178 0.000295539 -0.000004102 -0.001834334 0.001347045 0.000010091 -0.000219877 0.000062360 0.000005058 0.000892084 0.000857886 0.000002784 -0.000503867 0.000528620 -0.000000304 -0.000104911 -0.001566257 -0.000005170 -0.000214753 0.000507908 0.000005386 -0.000543761 0.000427186 -0.000005628 -0.000073167 0.000067862 0.000257172 -0.000046567 0.000062436 -0.000258941 0.000115065 -0.000475743 0.000207461 0.000094432 -0.000470373 -0.000215657 0.000021769 -0.000170208 0.000215359 0.000223706 0.000162853 -0.000006012 0.000027000 -0.000175179 -0.000213142 0.000381443 -0.000066447 -0.000000576 0.000149648 0.000051998 0.000000076 -0.000171661 -0.000004280 0.000000873 -0.000276686 -0.000133194 -0.000000326 158.09049999999996 AuxInfo=1/0/N:7,5,11,10,6,12,8,9,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,10.1/rA:23OOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s2s4;s1s3s4;s8;s10;s2s11;s5;s5;s6;s6;s7;s7;s7;s4;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000045694 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:7,5,11,10,6,12,8,9,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,10.1/rA:23OOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s2s4;s1s3s4;s8;s10;s2s11;s5;s5;s6;s6;s7;s7;s7;s4;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13678.inp" -scrdir="/scratch/" chk=000045694-Freq.chk nprocshared=8 mem=31GB #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 000045694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 (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| 0.002275 0.000563 0.008189 0.003179 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.076230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.2886593535 142 332 142 45 45 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 23 23 23 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 0 158.09049999999996 AuxInfo=1/0/N:7,5,11,10,6,12,8,9,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,10.1/rA:23OOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s2s4;s1s3s4;s8;s10;s2s11;s5;s5;s6;s6;s7;s7;s7;s4;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.578606 0.000000 2.365541 4.291165 0.000000 2.262783 2.345355 2.361295 0.000000 2.426000 6.953618 4.281268 4.677562 0.000000 1.486203 5.978519 2.783806 3.633648 1.530089 0.000000 3.815539 8.393137 5.240123 6.073284 1.545318 2.536156 0.000000 3.606148 1.403262 2.911745 1.396983 6.032136 4.877688 7.377470 0.000000 1.404409 3.663259 1.256250 1.388777 3.726867 2.440939 4.968055 2.455732 0.000000 4.508474 2.299788 3.041970 2.573613 6.882194 5.551086 8.086716 1.386681 3.155621 0.000000 5.792477 2.286000 4.493515 3.655211 8.205214 6.935537 9.469689 2.264057 4.504933 1.452824 0.000000 5.804542 1.421345 5.051855 3.542854 8.219395 7.124752 9.606527 2.255197 4.710799 2.292884 1.381253 0.000000 2.639631 6.903816 4.672417 4.735021 1.106435 2.161655 2.188976 6.102450 3.969998 7.050413 8.307994 8.211841 0.000000 2.642170 6.906943 4.672790 4.737712 1.106424 2.161890 2.188916 6.104856 3.971658 7.052030 8.310000 8.214596 1.779868 0.000000 2.119983 6.255857 2.729354 3.962353 2.199618 1.106943 2.818081 5.077843 2.699652 5.588497 6.996763 7.307915 2.535927 3.100878 0.000000 2.119902 6.255515 2.728125 3.961898 2.199772 1.106939 2.820486 5.077252 2.698937 5.587627 6.996036 7.307431 3.100745 2.534652 1.790778 0.000000 4.160067 8.671203 5.283452 6.347838 2.203978 2.807921 1.106435 7.590137 5.169903 8.195107 9.599709 9.826123 2.554307 3.115798 2.637157 3.190002 0.000000 4.616297 9.142981 6.261339 6.871892 2.194624 3.498656 1.104583 8.221061 5.873837 9.023100 10.373507 10.413985 2.532634 2.531771 3.831089 3.832474 1.785626 0.000000 4.161129 8.673125 5.282507 6.349208 2.204042 2.807205 1.106446 7.591295 5.170293 8.195459 9.600483 9.827709 3.115908 2.555081 3.185304 2.639041 1.787817 1.785561 0.000000 2.346119 2.479083 3.238599 1.021871 4.570047 3.830519 6.067040 2.086826 2.074102 3.426400 4.292237 3.861871 4.488775 4.492378 4.297467 4.297321 6.438617 6.734935 6.440788 0.000000 4.512086 3.341870 2.563921 3.011494 6.743002 5.300403 7.795265 2.203061 3.107906 1.085454 2.293380 3.348337 7.011854 7.012724 5.218712 5.217603 7.821721 8.797587 7.821257 3.992841 0.000000 6.760999 3.337446 5.236165 4.691583 9.149899 7.820868 10.355523 3.317544 5.425153 2.271939 1.088549 2.203328 9.285671 9.287392 7.816634 7.815825 10.439175 11.294963 10.439638 5.370827 2.773450 0.000000 6.693420 2.126188 6.110284 4.440405 9.078662 8.066603 10.508868 3.254417 5.689593 3.371702 2.284207 1.085328 9.013877 9.016955 8.284559 8.284182 10.759956 11.268875 10.761921 4.585307 4.413052 2.793256 0.000000 C8H11NO3 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 0 158.09049999999996 AuxInfo=1/0/N:7,5,11,10,6,12,8,9,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,10.1/rA:23OOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s5;s5;s2s4;s1s3s4;s8;s10;s2s11;s5;s5;s6;s6;s7;s7;s7;s4;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 4.0143497 0.3210406 0.2989635 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= 22863 LenC2= 3963 LenP2D= 13486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.80D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -590.834914780282 -590.689293949594 0.145620830688 -591.018985361902 -0.329691412308 -591.053461051647 -0.034475689745 -591.115253248692 -0.061792197045 -591.126561557031 -0.011308308339 -591.127383628492 -0.000822071461 -591.127419651622 -0.000036023130 -591.127432880366 -0.000013228744 -591.127486317480 -0.000053437113 -591.127486037277 0.000000280203 -591.127486468848 -0.000000431571 -591.127486473254 -0.000000004406 -591.127486490173 -0.000000016919 -591.127486491073 -0.000000000900 -591.127486491136 -0.000000000063 -591.127486491135 0.000000000002 -591.127486491 17 5.883945185000e+02 -2.714174538256e+03 8.683638739109e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 4160749568 MDV= 4109121476 LenX= 4109121476 LenY= 4109100871 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749192 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015729. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 2.48D+02 1.28D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 9.20D+01 2.17D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 6.94D-01 1.65D-01. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 3.39D-04 3.13D-03. 44 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 5.23D-08 2.99D-05. 7 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 7.75D-12 4.59D-07. 1 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 9.92D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.975 1.457 95.087 -0.007 -0.002 57.648 236.911 3.492 204.000 -0.023 -0.015 87.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.800S 2017-05-14T17:58:42.000+02:00 -18.83285 -18.80615 -18.75612 -14.05890 -10.05605 -9.99963 -9.95634 -9.95070 -9.90985 -9.90525 -9.90270 -9.89473 -1.02634 -1.01364 -0.93491 -0.87764 -0.73100 -0.72545 -0.68480 -0.63370 -0.58267 -0.55570 -0.53497 -0.51883 -0.49135 -0.47985 -0.44546 -0.43121 -0.41665 -0.40359 -0.38958 -0.38342 -0.37045 -0.35668 -0.35643 -0.33169 -0.33044 -0.32898 -0.30279 -0.30212 -0.28235 -0.25580 -0.24761 -0.23689 -0.18321 -0.04180 -0.00368 0.04011 0.04334 0.06031 0.07322 0.08701 0.10979 0.11488 0.12253 0.12904 0.13463 0.15158 0.15172 0.15438 0.17030 0.17149 0.18299 0.19537 0.21292 0.21997 0.23460 0.24191 0.25225 0.26343 0.26980 0.27116 0.28033 0.28469 0.30484 0.30660 0.32315 0.32904 0.33493 0.33570 0.34390 0.34728 0.35955 0.36623 0.40152 0.40625 0.40993 0.42148 0.42268 0.45273 0.45504 0.50126 0.56328 0.56802 0.57028 0.58914 0.61926 0.64148 0.71939 0.72848 0.73050 0.76087 0.79122 0.81007 0.83080 0.83449 0.84374 0.86809 0.87954 0.90483 0.91789 0.93652 0.98309 1.01388 1.03539 1.05253 1.07354 1.07944 1.09197 1.10613 1.14305 1.18687 1.20966 1.29937 1.33207 1.36953 1.40621 1.64381 1.68669 1.71453 22.31655 22.39766 22.44047 22.48589 22.58083 22.58427 22.64017 22.70835 31.47070 41.48872 41.50780 41.52594 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 O O O N C C C C C C C C H H H H H H H H H H H -0.304920 -0.257809 -0.262926 -0.401107 -0.382325 -0.217716 -0.677225 0.322133 0.269568 -0.352976 -0.246974 -0.174401 0.215893 0.215892 0.222897 0.223020 0.213454 0.226907 0.213421 0.347298 0.294831 0.252812 0.260252 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.304920 -0.257809 -0.262926 -0.053809 0.049460 0.228201 -0.023442 0.322133 0.269568 -0.058145 0.005838 0.085851 0.00000 4.67522202e-01 -5.69375515e-01 4.70420623e-05 1.65974668e+02 1.45657014e+00 9.50873567e+01 -7.43019158e-03 -2.45807798e-03 5.76477780e+01 -0.0006 0.0007 0.0010 4.7679 6.7197 19.8171 37.3142 61.7995 70.6621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8616 60.1753 70.6573 79.3208 94.1378 164.2523 165.0141 228.5944 254.4971 300.8639 306.8652 340.9914 455.2591 571.1768 601.4333 628.3228 681.1617 687.7276 691.7791 752.1811 760.7467 809.5963 866.6459 869.8771 881.7058 887.8305 916.2778 931.1778 987.6087 1027.1976 1037.6893 1051.9286 1130.6095 1134.2390 1149.0015 1154.6480 1217.0222 1231.6370 1234.5712 1279.1265 1309.0376 1350.2263 1377.4966 1397.4619 1473.3380 1480.7345 1481.0729 1487.2666 1494.0710 1519.6684 1618.3372 1651.1180 2976.6812 2990.9332 2999.7361 3038.2703 3058.7845 3080.9339 3081.0417 3222.6249 3263.4967 3277.5626 3558.9256 4.1936 2.1124 4.4890 3.9252 3.8034 3.6710 4.6629 1.0989 4.4892 6.0282 4.1619 7.7817 4.5386 2.0865 1.5112 3.8915 7.9590 1.3874 7.8087 6.3867 1.0758 1.2527 6.9743 1.3260 1.1459 3.0575 2.4329 3.7237 2.2077 5.3805 2.3793 2.8304 1.5248 2.1936 1.4903 1.9828 3.0505 1.2416 2.0160 1.0967 1.3610 2.4760 1.5432 1.2181 1.0807 1.0412 1.1469 1.6866 1.3221 3.1957 8.8062 10.2290 1.0361 1.0587 1.0585 1.1024 1.1046 1.1013 1.1020 1.0930 1.0990 1.1077 1.0767 0.0034 0.0045 0.0132 0.0146 0.0199 0.0584 0.0748 0.0338 0.1713 0.3215 0.2309 0.5331 0.5542 0.4011 0.3221 0.9052 2.1757 0.3866 2.2017 2.1290 0.3668 0.4838 3.0863 0.5912 0.5249 1.4200 1.2035 1.9024 1.2687 3.3449 1.5095 1.8453 1.1484 1.6627 1.1592 1.5575 2.6620 1.1097 1.8104 1.0572 1.3740 2.6596 1.7253 1.4016 1.3822 1.3450 1.4822 2.1981 1.7388 4.3482 13.5886 16.4301 5.4090 5.5800 5.6120 5.9958 6.0892 6.1592 6.1637 6.6880 6.8961 7.0109 8.0351 0.3487 0.0397 0.4982 6.8286 0.3713 4.2296 5.4538 0.0146 0.3302 10.2631 17.7979 1.2701 0.0513 61.1978 56.9389 0.5678 6.1665 88.7212 18.0808 11.7856 6.2159 55.0061 1.7927 0.0724 2.1590 6.7931 7.7435 19.3824 49.6555 231.6671 23.9411 9.0856 53.0217 13.0150 0.2302 259.8237 184.5797 0.3313 14.3242 0.0272 0.4919 38.6032 1.3335 18.4980 22.1029 13.5291 24.7304 113.0915 32.6714 265.6252 271.3302 244.6705 30.5761 10.9252 42.3561 1.3824 0.5032 64.1001 71.6072 4.6506 3.2267 0.0539 63.3827 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.16 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 -0.28 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 -0.07 0.00 0.00 -0.19 0.00 0.00 -0.14 0.14 -0.06 -0.14 -0.14 0.06 -0.14 0.11 -0.08 0.19 -0.11 0.08 0.19 0.14 -0.05 -0.26 0.00 0.00 -0.44 -0.13 0.05 -0.26 0.00 0.00 0.20 0.00 0.00 -0.07 0.00 0.00 -0.30 0.00 0.00 -0.18 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 0.12 -0.01 -0.23 -0.31 0.01 0.23 -0.31 0.02 -0.20 0.25 -0.02 0.20 0.25 -0.01 -0.25 0.26 0.00 0.00 -0.10 0.01 0.24 0.26 0.00 0.00 -0.08 0.00 0.00 -0.27 0.00 0.00 -0.07 0.00 0.00 0.23 0.01 -0.15 0.00 -0.10 0.04 0.00 0.00 -0.17 0.00 -0.03 -0.14 0.00 0.07 0.09 0.00 -0.05 -0.05 0.00 -0.04 0.29 0.00 0.00 -0.05 0.00 0.00 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