Gaussian 09 GINC-KIMIK2121 CBGUSER 000027509 EM64L-G09RevD.01 30-Apr-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 155.10810319999996 0 1 AuxInfo=1/0/N:6,7,10,11,8,9,5,12,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23FNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s4;s4;s8;s9;s1s10s11;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-667.inp" -scrdir="/scratch/" chk=000027509.chk nprocshared=8 mem=21GB #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 000027509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 5 6 7 4 5 8 9 13 14 15 16 17 18 19 10 20 11 21 12 22 12 23 1.3391 1.3834 1.4559 1.4562 1.4052 1.2963 1.3914 1.3915 1.1063 1.0946 1.0951 1.095 1.095 1.0951 1.0945 1.3949 1.0867 1.3949 1.0867 1.395 1.086 1.395 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 3 3 8 2 2 3 2 2 2 14 14 15 2 2 2 17 17 18 4 4 10 4 4 11 8 8 12 9 9 12 1 1 10 2 2 2 3 4 4 4 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 6 7 7 5 8 9 9 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 10 11 11 121.0595 121.2018 116.6973 116.0111 119.7667 119.7561 120.4771 128.1671 111.3264 120.4986 110.0638 110.9386 111.5119 108.6366 108.3664 107.2148 111.2978 111.1274 110.0243 107.2265 108.5543 108.5047 119.7665 120.7238 119.5097 119.7674 120.7274 119.5051 120.0012 120.0227 119.9761 119.9969 120.0257 119.9774 119.9963 120.0129 119.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 5 5 4 4 3 3 9 9 3 3 8 8 4 4 20 20 4 4 21 21 8 8 22 22 9 9 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 13 3 13 14 15 16 14 15 16 17 18 19 17 18 19 8 9 2 13 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 1 11 1 11 1 10 1 10 0.0956 -178.8726 168.0388 -10.9295 79.0239 -41.2423 -160.6764 -89.4399 150.2939 30.8598 154.0561 34.6231 -85.574 -37.4977 -156.9306 82.8722 90.0022 -89.9877 179.9935 -1.1219 -179.983 0.0477 0.0068 -179.9625 179.9918 -0.0515 0.002 179.9587 -0.0177 -179.9964 179.952 -0.0267 0.0002 179.9875 -179.957 0.0303 179.9967 0.0199 -0.0246 179.9986 -179.9879 -0.0111 0.0248 -179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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= 4098 LenP2D= 14140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.31D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00131 0.00865 0.01044 0.01813 0.02128 0.02154 0.02156 0.02160 0.02167 0.02168 0.02188 0.02244 0.02416 0.02918 0.03782 0.07389 0.07407 0.07552 0.07756 0.15372 0.15642 0.15849 0.15926 0.15996 0.16002 0.16020 0.16051 0.16123 0.16251 0.17551 0.20030 0.22029 0.22537 0.23219 0.24503 0.24928 0.25055 0.27040 0.28728 0.33002 0.34141 0.34228 0.34244 0.34267 0.34405 0.34598 0.35178 0.35235 0.35278 0.35324 0.36042 0.37822 0.39045 0.42373 0.44491 0.46058 0.46537 0.46737 0.48045 0.50162 0.53541 0.72413 RFO step: Lambda=-2.03169150D-07. 1 2 3 0.00212480 0.00000225 0.00000000 0.00000195 0.00000022 0.00000022 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 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 2.67354 2.60827 2.77626 2.76998 2.67320 2.48331 2.69353 2.70004 2.09336 2.09386 2.07996 2.09193 2.09296 2.08486 2.09513 2.66238 2.06759 2.66755 2.07143 2.65850 2.06744 2.65389 2.06793 2.10942 2.11841 2.05300 2.11092 2.05699 2.15890 2.06636 2.14359 1.97969 2.15964 1.93591 1.88490 1.92798 1.90360 1.89458 1.91681 1.93382 1.92122 1.94236 1.89026 1.88607 1.88856 2.11491 2.06169 2.10657 2.11097 2.08931 2.08219 2.06709 2.12123 2.09487 2.06834 2.12184 2.09292 2.07208 2.07271 2.13826 -0.03627 3.12926 3.02992 -0.08773 1.98758 -0.09750 -2.19403 -1.08135 3.11675 1.02022 2.18798 0.09758 -1.99618 -1.02666 -3.11707 1.07236 2.54974 -0.63932 3.02132 -0.14669 3.12743 -0.01900 0.03073 -3.11570 -3.12082 -0.02017 -0.02693 3.07371 -0.01205 3.13333 3.13450 -0.00330 0.00466 3.13224 -3.09615 0.03143 -3.13504 -0.01152 0.00282 3.12634 3.13866 0.01515 0.01084 -3.11268 -0.00001 0.00009 -0.00004 -0.00002 0.00003 -0.00021 -0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00004 0.00001 -0.00005 0.00015 -0.00004 0.00003 0.00001 0.00002 -0.00008 0.00006 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00014 -0.00003 0.00002 0.00015 -0.00030 -0.00006 -0.00009 0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00002 0.00005 0.00015 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00008 0.00000 0.00002 -0.00006 0.00000 0.00080 -0.00039 0.00039 0.00001 -0.00015 -0.00036 0.00050 0.00007 0.00013 -0.00003 0.00011 -0.00004 -0.00025 -0.00009 0.00003 0.00020 -0.00010 -0.00004 -0.00002 0.00002 0.00014 -0.00016 0.00001 0.00028 -0.00027 -0.00001 -0.00001 0.00002 0.00004 -0.00016 0.00012 0.00001 0.00004 -0.00006 0.00083 0.00087 0.00012 0.00016 -0.00018 -0.00044 -0.00020 0.00051 0.00025 0.00049 0.00175 0.00191 0.00177 0.00106 0.00122 0.00108 0.00100 0.00111 0.00095 0.00090 -0.00017 -0.00014 -0.00029 -0.00026 0.00019 0.00076 0.00029 0.00087 0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00009 -0.00062 -0.00049 0.00012 0.00023 0.00016 0.00027 -0.00012 -0.00023 -0.00024 -0.00035 -0.00006 0.00012 -0.00009 -0.00008 -0.00008 -0.00015 0.00001 -0.00007 0.00004 0.00002 -0.00005 0.00007 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00010 -0.00002 -0.00012 0.00012 0.00009 -0.00010 0.00003 0.00019 -0.00029 0.00012 -0.00007 -0.00015 0.00019 0.00004 0.00004 -0.00006 -0.00001 -0.00006 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00007 -0.00005 0.00000 -0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00060 -0.00001 -0.00005 -0.00066 -0.00058 -0.00049 -0.00045 0.00004 0.00013 0.00018 0.00113 0.00117 0.00116 0.00051 0.00055 0.00054 0.00017 0.00042 -0.00075 -0.00007 0.00016 0.00015 -0.00007 -0.00007 -0.00006 -0.00019 0.00019 0.00005 -0.00007 0.00001 -0.00007 0.00001 -0.00016 -0.00016 -0.00003 -0.00003 0.00004 0.00010 -0.00004 0.00002 0.00008 0.00002 0.00007 0.00001 -0.00003 0.00026 -0.00012 -0.00006 0.00007 -0.00045 -0.00005 -0.00016 0.00009 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00007 0.00011 -0.00003 0.00004 -0.00002 -0.00003 0.00001 0.00006 0.00001 0.00011 -0.00008 -0.00012 0.00091 -0.00031 0.00028 0.00004 0.00004 -0.00065 0.00062 0.00000 -0.00002 0.00016 0.00015 0.00000 -0.00030 -0.00010 -0.00003 0.00022 -0.00009 -0.00002 0.00001 0.00002 0.00014 -0.00016 -0.00002 0.00035 -0.00032 -0.00001 -0.00006 0.00007 0.00006 -0.00016 0.00011 0.00006 0.00001 -0.00007 0.00144 0.00086 0.00007 -0.00051 -0.00076 -0.00093 -0.00065 0.00055 0.00038 0.00067 0.00288 0.00307 0.00293 0.00157 0.00176 0.00162 0.00117 0.00153 0.00020 0.00082 -0.00002 0.00002 -0.00036 -0.00033 0.00014 0.00057 0.00048 0.00092 -0.00004 0.00000 -0.00007 -0.00003 -0.00021 -0.00008 -0.00065 -0.00052 0.00016 0.00033 0.00012 0.00029 -0.00004 -0.00021 -0.00017 -0.00034 2.67351 2.60854 2.77615 2.76993 2.67327 2.48286 2.69347 2.69988 2.09345 2.09388 2.07995 2.09197 2.09293 2.08487 2.09520 2.66249 2.06756 2.66760 2.07140 2.65847 2.06746 2.65395 2.06794 2.10954 2.11833 2.05288 2.11183 2.05668 2.15918 2.06639 2.14364 1.97904 2.16025 1.93591 1.88487 1.92814 1.90375 1.89458 1.91650 1.93373 1.92120 1.94257 1.89017 1.88605 1.88857 2.11493 2.06183 2.10641 2.11095 2.08965 2.08188 2.06708 2.12116 2.09494 2.06840 2.12168 2.09303 2.07215 2.07272 2.13819 -0.03483 3.13012 3.03000 -0.08824 1.98682 -0.09844 -2.19468 -1.08080 3.11713 1.02088 2.19086 0.10065 -1.99324 -1.02510 -3.11530 1.07399 2.55091 -0.63780 3.02152 -0.14587 3.12742 -0.01898 0.03037 -3.11602 -3.12068 -0.01960 -0.02645 3.07463 -0.01209 3.13334 3.13443 -0.00333 0.00445 3.13217 -3.09681 0.03091 -3.13487 -0.01119 0.00295 3.12664 3.13862 0.01493 0.01067 -3.11301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000033 0.008344 0.002125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.718151e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 5 6 7 4 5 8 9 13 14 15 16 17 18 19 10 20 11 21 12 22 12 23 1.4148 1.3802 1.4691 1.4658 1.4146 1.3141 1.4254 1.4288 1.1078 1.108 1.1007 1.107 1.1075 1.1033 1.1087 1.4089 1.0941 1.4116 1.0962 1.4068 1.094 1.4044 1.0943 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 6 4 3 3 8 2 2 3 2 2 2 14 14 15 2 2 2 17 17 18 4 4 10 4 4 11 8 8 12 9 9 12 1 1 10 2 2 2 3 4 4 4 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 6 7 7 5 8 9 9 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 10 11 11 120.8611 121.3759 117.6282 120.9468 117.8568 123.6957 118.3935 122.8188 113.428 123.738 110.9192 107.9965 110.465 109.0684 108.5512 109.825 110.7999 110.078 111.2887 108.3042 108.0639 108.2065 121.1756 118.1263 120.6975 120.9496 119.7084 119.301 118.4354 121.5373 120.027 118.5071 121.5725 119.9155 118.7217 118.7573 122.5131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 5 5 4 4 3 3 9 9 3 3 8 8 4 4 20 20 4 4 21 21 8 8 22 22 9 9 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 13 3 13 14 15 16 14 15 16 17 18 19 17 18 19 8 9 2 13 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 1 11 1 11 1 10 1 -2.078 179.2935 173.6018 -5.0267 113.8802 -5.5864 -125.7088 -61.9569 178.5765 58.4541 125.3622 5.5909 -114.3725 -58.8234 -178.5947 61.4419 146.0894 -36.6305 173.1087 -8.4045 179.1887 -1.0885 1.761 -178.5163 -178.8096 -1.1557 -1.5432 176.1108 -0.6906 179.5267 179.5938 -0.189 0.2668 179.4642 -177.3966 1.8008 -179.6244 -0.66 0.1617 179.1261 179.8319 0.8678 0.6208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 155.10810319999996 AuxInfo=1/0/N:6,7,10,11,8,9,5,12,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23FNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s4;s4;s8;s9;s1s10s11;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.589294 0.000000 5.527551 2.410510 0.000000 4.122304 3.630953 1.405247 0.000000 6.206239 1.383366 1.296335 2.291937 0.000000 8.454562 1.455946 2.944452 4.341080 2.472195 0.000000 8.415015 1.456229 3.702827 4.736646 2.474174 2.479010 0.000000 3.637940 4.440203 2.419111 1.391383 3.148950 5.171958 5.385938 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2.432488 1.425355 3.579570 5.117946 6.023503 0.000000 3.710087 4.299131 2.507024 1.428800 2.974042 5.149195 5.255808 2.451522 0.000000 2.427688 6.057090 3.736304 2.468933 4.788659 6.496851 7.248085 1.408871 2.834824 0.000000 2.426035 5.699224 3.786928 2.471563 4.354520 6.523400 6.623273 2.833081 1.411607 2.464807 0.000000 1.414776 6.416026 4.229888 2.816699 5.066212 7.067750 7.472963 2.419011 2.420168 1.406820 1.404377 0.000000 6.304333 2.085190 2.137996 2.677288 1.107760 3.437156 2.596407 3.951745 2.815240 4.956937 4.106492 4.986248 0.000000 9.141921 2.132727 3.538384 4.939281 3.175996 1.108025 2.822838 5.630859 5.952361 7.035372 7.298803 7.733392 4.065713 0.000000 7.809357 2.090221 2.347059 3.676955 2.523318 1.100668 3.419843 4.364163 4.714105 5.740691 6.013611 6.413539 3.616693 1.798902 0.000000 9.194167 2.126279 3.676168 5.029409 3.238661 1.107002 2.789943 5.970627 5.763422 7.314257 7.146618 7.793698 4.100601 1.798237 1.806485 0.000000 9.534757 2.127972 4.396028 5.564764 3.243076 2.797230 1.107549 6.795379 5.862521 8.016680 7.240998 8.177885 3.395718 3.208524 3.770955 2.619891 0.000000 8.476004 2.115688 3.881834 4.790952 2.569384 3.441588 1.103260 6.026278 4.945770 7.120868 6.231199 7.176627 2.195596 3.815918 4.204147 3.779249 1.792027 0.000000 9.503010 2.134920 4.304937 5.504583 3.186364 2.824252 1.108694 6.527976 6.059060 7.790056 7.402676 8.139673 3.340689 2.685974 3.803920 3.198462 1.793705 1.791852 0.000000 4.603598 4.797422 2.617857 2.167742 3.820437 4.893664 6.117464 1.094124 3.435571 2.180800 3.926997 3.420321 4.393961 5.239906 4.066501 5.806062 6.912139 6.280193 6.479461 0.000000 4.591982 3.981000 2.766067 2.189834 2.793000 4.977104 4.741894 3.447079 1.096152 3.930132 2.169955 3.413118 2.440330 5.863887 4.726139 5.443803 5.219593 4.342562 5.658249 4.341812 0.000000 2.650469 6.944296 4.620802 3.467514 5.728528 7.267790 8.165847 2.189585 3.928618 1.094043 3.447075 2.171739 5.950940 7.715928 6.451818 8.116946 8.963349 8.082599 8.632723 2.539685 5.023737 0.000000 2.646939 6.391278 4.693372 3.471380 5.085220 7.309662 7.175386 3.926961 2.192646 3.446814 1.094302 2.168562 4.679692 8.136040 6.874157 7.849017 7.717520 6.670758 8.015003 5.020898 2.521296 4.334726 0.000000 3.1758746 0.3509846 0.3251226 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= 139 139 139 139 139 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 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 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 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 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 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 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 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= 4075 LenP2D= 14050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.86D-04 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -557.974749965642 -557.988827517674 -0.014077552032 -558.081422925129 -0.092595407455 -557.847697235561 0.233725689568 -558.148005025888 -0.300307790327 -558.163912796658 -0.015907770770 -558.164659033518 -0.000746236860 -558.164681732490 -0.000022698972 -558.164683355155 -0.000001622665 -558.164686158461 -0.000002803306 -558.164686097312 0.000000061149 -558.164686268521 -0.000000171209 -558.164686291111 -0.000000022590 -558.164686307516 -0.000000016405 -558.164686307909 -0.000000000393 -558.164686307933 -0.000000000023 -558.164686307938 -0.000000000006 -558.164686308 17 5.561054404781e+02 -2.601307578230e+03 8.383414880177e+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= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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. 1.96583764e+00 -2.36492426e-01 -6.83691780e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.052916830 -0.003527874 -0.011664628 -0.004671101 0.013768671 0.005625780 0.015767309 0.003682589 0.015298144 0.016771200 0.003903021 0.007434490 0.014661809 -0.007903641 -0.023068919 -0.001930948 0.001646931 0.006835311 -0.005059208 -0.002491705 -0.003824695 -0.006956238 -0.013924121 0.002121884 -0.008118045 0.012962734 -0.004471470 -0.008345858 -0.011636315 0.001305025 -0.008663782 0.010980509 -0.004156412 0.044996588 0.002927881 0.009995320 0.000202289 -0.000702741 -0.003343175 0.001416183 -0.005336391 0.008966819 -0.005699160 0.001615630 0.002835455 0.004808650 0.000465094 -0.004784562 0.004122397 0.003639677 0.001716072 -0.004155852 0.000116438 -0.004810095 0.004588855 -0.010208661 -0.002498424 0.004091302 -0.002690248 0.002174062 0.004022476 0.003429751 0.000623296 -0.004410495 -0.005111365 -0.000006377 -0.004521544 0.004394137 -0.002302903 0.052916830 0.011142833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -558.181269280085 -558.181347779074 -0.000078498989 -558.181347382055 0.000000397019 -558.181422711538 -0.000075329483 -558.181422624893 0.000000086645 -558.181422803375 -0.000000178482 -558.181422851663 -0.000000048288 -558.181422855889 -0.000000004226 -558.181422855997 -0.000000000107 -558.181422856021 -0.000000000024 -558.181422856018 0.000000000003 -558.181422856 11 5.554382494685e+02 -2.582346868712e+03 8.293246802334e+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= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.257938 -14.041222 -13.978877 -9.973931 -9.971658 -9.944856 -9.936181 -9.927161 -9.908954 -9.907323 -9.906275 -9.901537 -1.084387 -0.894182 -0.830347 -0.768244 -0.680663 -0.677988 -0.668298 -0.629637 -0.560689 -0.544840 -0.510649 -0.483582 -0.464219 -0.451339 -0.430088 -0.420431 -0.403234 -0.393287 -0.378004 -0.375432 -0.368933 -0.368018 -0.349700 -0.347224 -0.335871 -0.323233 -0.297163 -0.290930 -0.240427 -0.227571 -0.199859 -0.172092 -0.044470 -0.037960 0.005897 0.060147 0.067492 0.084418 0.086341 0.107201 0.114526 0.120203 0.129527 0.145573 0.152855 0.155026 0.164482 0.170633 0.174453 0.183147 0.190073 0.200743 0.211077 0.218582 0.228139 0.260705 0.269329 0.273762 0.291208 0.301209 0.308514 0.316080 0.322017 0.335534 0.341434 0.357827 0.360088 0.372190 0.377941 0.380704 0.394424 0.404443 0.412332 0.425967 0.428626 0.449148 0.452788 0.482189 0.485871 0.502019 0.518993 0.553076 0.573725 0.620281 0.630833 0.633349 0.645185 0.649378 0.692249 0.711534 0.765016 0.793410 0.847375 0.857586 0.900779 0.908179 0.913482 0.915390 0.950671 0.960473 0.981148 1.011906 1.015996 1.034311 1.045003 1.085922 1.103374 1.111645 1.124388 1.175576 1.188830 1.202357 1.238920 1.317759 1.372420 1.440827 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2.116330 3.012930 2.799710 2.361149 2.187062 2.277031 2.319730 1.983297 2.345174 2.523993 2.891561 2.914266 3.135023 3.007027 3.033891 3.034194 2.974782 2.955499 2.912718 2.608084 2.690280 2.612201 2.986492 2.684597 2.678457 3.005335 2.691031 2.613180 2.663172 2.632078 2.746955 2.757565 3.725521 3.293274 3.730265 6.413878 57.407999 57.395292 57.403422 57.396577 57.396442 57.406843 57.392754 57.396226 57.381674 80.073177 80.068982 135.434771 5.554382494685D+02 PT1784.600S 2017-04-30T03:25:52.000+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 F N N C C C C C C C C C H H H H H H H H H H H -0.177529 -0.074196 -0.123807 0.336838 -0.188986 -0.628397 -0.611785 -0.364162 -0.362541 -0.362767 -0.362785 0.294279 0.206506 0.237926 0.264091 0.212510 0.228199 0.235657 0.234134 0.253191 0.253645 0.249944 0.250034 0.00000 -9.94486 -9.93618 -9.92716 -9.90895 -9.90732 -9.90627 -9.90154 -1.08439 -0.89418 -0.83035 -0.76824 -0.68066 -0.67799 -0.66830 -0.62964 -0.56069 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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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|22 H 1S|2S|23 H 1S|2S 1.13098 0.86134 1.02463 0.91728 1.09931 1.41225 1.40541 0.35402 0.50507 0.50588 1.15914 0.83125 0.82079 0.65677 0.95343 1.18460 0.94876 0.05938 0.41408 0.05160 1.15955 0.83058 0.86300 0.73587 0.92671 0.95382 1.09713 -0.00072 0.31638 0.25468 1.17440 0.81411 0.76597 0.37120 0.85093 0.87613 0.84488 -0.04692 0.02718 0.08281 1.17443 0.81438 0.77559 0.39262 0.84705 0.77941 0.94019 -0.00341 0.20506 0.22158 1.17424 0.81441 0.73289 0.70445 0.95042 0.94018 0.80176 0.20167 0.19935 0.10859 1.17426 0.81441 0.73532 0.68777 0.88866 0.95265 0.84546 0.14578 0.21817 0.12769 1.17439 0.81408 0.75332 0.54514 0.90841 0.86306 0.83807 0.02991 0.20220 0.20938 1.17437 0.81411 0.75041 0.52514 0.91447 0.87429 0.82741 0.07213 0.16462 0.20476 1.17435 0.81417 0.75085 0.53349 0.93034 0.86209 0.83717 0.09003 0.16488 0.18955 1.17435 0.81415 0.75010 0.54046 0.91595 0.87090 0.84276 0.06313 0.17861 0.20804 1.17452 0.81403 0.77883 0.32651 0.67154 0.91863 0.89730 0.01572 0.02455 0.07613 0.51407 0.27052 0.51020 0.26611 0.50273 0.20635 0.51070 0.26811 0.51051 0.25935 0.51155 0.26390 0.50995 0.25912 0.51296 0.23640 0.51516 0.24913 0.51042 0.23894 0.51038 0.24194 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 F N N C C C C C C C C C H H H H H H H H H H H -0.216167 -0.079793 -0.136994 0.239296 -0.146906 -0.627960 -0.590184 -0.337950 -0.321718 -0.346921 -0.358461 0.302244 0.215413 0.223696 0.290923 0.221185 0.230141 0.224549 0.230930 0.250647 0.235707 0.250647 0.247677 0.00000 2.25476327e+00 8.05959711e-02 -6.32014524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7310 0.2049 -1.6064 5.9554 -65.2197 -68.9277 -67.4647 1.4509 -4.8735 -4.4508 1.9843 -1.7237 -0.2607 1.4509 -4.8735 -4.4508 107.8834 9.3425 -0.2282 -17.3046 -3.3451 -1.7323 -4.2016 2.3841 1.9388 7.9038 -3478.8435 -243.9300 -365.3317 50.9014 12.0624 25.6665 60.0371 58.9325 66.0385 -593.3313 -598.4550 -91.4326 0.1736 23.6487 11.9888 0 -558.1814229 5.077E-9 6.08E-5 1.4753076,-1.2815154,-0.1937922,1.0787292,-3.6233002,-3.3090343 C01 [X(C9H11F1N2)] 2.2547633 0.080596 -0.6320145 @ 0.000013716 0.000005794 -0.000005297 0.000066776 0.000040119 0.000014596 0.000140779 0.000062398 -0.000212645 -0.000087057 0.000053232 0.000018715 -0.000256311 -0.000111165 0.000227773 -0.000006212 -0.000038026 -0.000068605 -0.000002140 -0.000007299 0.000042663 0.000082374 -0.000004786 -0.000000946 0.000077903 -0.000039889 0.000042975 -0.000031512 0.000013571 -0.000020798 -0.000005420 0.000004159 -0.000005917 -0.000052335 -0.000014115 0.000012019 0.000057086 0.000017433 -0.000037385 0.000008362 -0.000003212 -0.000002352 0.000008051 0.000027409 0.000002728 0.000000306 0.000008644 0.000027524 0.000005117 -0.000001894 -0.000000307 0.000003458 0.000001080 0.000010290 0.000012036 -0.000015520 -0.000005450 -0.000022131 0.000000786 -0.000001140 -0.000026772 -0.000002274 -0.000029810 0.000000640 -0.000006059 0.000001850 0.000013288 0.000009611 -0.000010481 155.10810319999996 AuxInfo=1/0/N:6,7,10,11,8,9,5,12,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23FNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s4;s4;s8;s9;s1s10s11;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000027509 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11FN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.10810319999996 0 1 AuxInfo=1/0/N:6,7,10,11,8,9,5,12,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23FNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s4;s4;s8;s9;s1s10s11;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-548.inp" -scrdir="/scratch/" chk=000027509-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000302 0.000070 0.076169 0.019726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.229697e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.4025441827 142 332 142 44 44 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 0 155.10810319999996 AuxInfo=1/0/N:6,7,10,11,8,9,5,12,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23FNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s4;s4;s8;s9;s1s10s11;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.816974 0.000000 5.644459 2.366017 0.000000 4.231474 3.659718 1.414595 0.000000 6.458787 1.380238 1.314112 2.374837 0.000000 8.480651 1.469135 2.850707 4.258295 2.478654 0.000000 8.834746 1.465813 3.699651 4.854602 2.482014 2.510825 0.000000 3.708435 4.763822 2.432489 1.425355 3.579571 5.117946 6.023504 0.000000 3.710086 4.299131 2.507023 1.428799 2.974043 5.149194 5.255808 2.451521 0.000000 2.427688 6.057090 3.736304 2.468933 4.788659 6.496851 7.248085 1.408870 2.834823 0.000000 2.426035 5.699225 3.786928 2.471563 4.354521 6.523399 6.623274 2.833082 1.411607 2.464807 0.000000 1.414776 6.416026 4.229888 2.816700 5.066213 7.067750 7.472964 2.419011 2.420168 1.406820 1.404377 0.000000 6.304332 2.085191 2.137996 2.677288 1.107761 3.437156 2.596408 3.951745 2.815240 4.956936 4.106492 4.986248 0.000000 9.141921 2.132727 3.538384 4.939281 3.175996 1.108025 2.822839 5.630859 5.952361 7.035372 7.298804 7.733392 4.065713 0.000000 7.809356 2.090220 2.347058 3.676955 2.523318 1.100668 3.419843 4.364163 4.714104 5.740690 6.013610 6.413539 3.616693 1.798902 0.000000 9.194167 2.126278 3.676168 5.029409 3.238661 1.107003 2.789943 5.970628 5.763422 7.314257 7.146618 7.793699 4.100601 1.798237 1.806486 0.000000 9.534756 2.127972 4.396027 5.564764 3.243075 2.797230 1.107548 6.795380 5.862521 8.016680 7.240998 8.177885 3.395719 3.208524 3.770955 2.619890 0.000000 8.476004 2.115689 3.881834 4.790952 2.569385 3.441588 1.103260 6.026279 4.945771 7.120868 6.231199 7.176628 2.195597 3.815919 4.204147 3.779249 1.792026 0.000000 9.503010 2.134920 4.304936 5.504583 3.186364 2.824252 1.108694 6.527977 6.059060 7.790056 7.402676 8.139674 3.340690 2.685974 3.803920 3.198461 1.793704 1.791853 0.000000 4.603598 4.797421 2.617857 2.167742 3.820436 4.893663 6.117464 1.094123 3.435570 2.180800 3.926997 3.420321 4.393960 5.239905 4.066500 5.806062 6.912138 6.280193 6.479461 0.000000 4.591982 3.981000 2.766067 2.189833 2.793000 4.977104 4.741894 3.447079 1.096152 3.930131 2.169956 3.413118 2.440330 5.863887 4.726139 5.443803 5.219593 4.342562 5.658249 4.341811 0.000000 2.650469 6.944297 4.620803 3.467515 5.728529 7.267790 8.165848 2.189584 3.928617 1.094044 3.447075 2.171739 5.950940 7.715928 6.451818 8.116947 8.963348 8.082599 8.632723 2.539685 5.023737 0.000000 2.646938 6.391278 4.693372 3.471380 5.085220 7.309662 7.175386 3.926961 2.192646 3.446814 1.094303 2.168562 4.679692 8.136040 6.874157 7.849018 7.717520 6.670758 8.015003 5.020898 2.521297 4.334726 0.000000 C9H11FN2 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 0 155.10810319999996 AuxInfo=1/0/N:6,7,10,11,8,9,5,12,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:23FNN2C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s4;s4;s8;s9;s1s10s11;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.1758752 0.3509846 0.3251226 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= 4075 LenP2D= 14050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.86D-04 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -558.006149704535 -558.017603543859 -0.011453839324 -558.108822075412 -0.091218531553 -557.869579205747 0.239242869665 -558.163262134326 -0.293682928578 -558.180755598042 -0.017493463716 -558.181307679872 -0.000552081829 -558.181335791691 -0.000028111819 -558.181337648078 -0.000001856388 -558.181400674663 -0.000063026584 -558.181400669575 0.000000005087 -558.181400804062 -0.000000134486 -558.181400864330 -0.000000060269 -558.181400881386 -0.000000017056 -558.181400882602 -0.000000001216 -558.181400882635 -0.000000000033 -558.181400882649 -0.000000000014 -558.181400883 17 5.554383243502e+02 -2.582347032218e+03 8.293247628023e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 5.99D-15 1.39D-09 XBig12= 5.11D+02 1.84D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.21D+02 2.66D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 7.79D-01 1.09D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 3.20D-04 2.17D-03. 42 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 4.42D-08 2.09D-05. 6 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 5.38D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 8.91D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.160 3.316 103.914 -1.964 -6.365 60.829 373.853 12.216 205.961 -5.329 -19.068 94.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT741S 2017-04-30T03:29:01.000+02:00 -24.25794 -14.04123 -13.97887 -9.97393 -9.97166 -9.94486 -9.93617 -9.92717 -9.90895 -9.90732 -9.90627 -9.90153 -1.08438 -0.89419 -0.83034 -0.76824 -0.68066 -0.67799 -0.66830 -0.62964 -0.56069 -0.54484 -0.51065 -0.48358 -0.46422 -0.45134 -0.43009 -0.42043 -0.40324 -0.39329 -0.37800 -0.37543 -0.36894 -0.36802 -0.34970 -0.34723 -0.33587 -0.32323 -0.29716 -0.29093 -0.24042 -0.22757 -0.19986 -0.17209 -0.04447 -0.03796 0.00589 0.06015 0.06749 0.08442 0.08633 0.10720 0.11452 0.12021 0.12953 0.14554 0.15285 0.15503 0.16447 0.17062 0.17445 0.18314 0.19004 0.20071 0.21109 0.21860 0.22813 0.26071 0.26930 0.27379 0.29121 0.30119 0.30852 0.31611 0.32202 0.33555 0.34143 0.35783 0.36008 0.37220 0.37794 0.38071 0.39443 0.40445 0.41234 0.42595 0.42862 0.44916 0.45279 0.48217 0.48585 0.50202 0.51899 0.55308 0.57369 0.62028 0.63083 0.63334 0.64517 0.64938 0.69226 0.71154 0.76503 0.79341 0.84739 0.85759 0.90077 0.90817 0.91349 0.91538 0.95067 0.96046 0.98114 1.01193 1.01598 1.03431 1.04499 1.08591 1.10336 1.11164 1.12441 1.17558 1.18884 1.20234 1.23891 1.31777 1.37239 1.44083 1.46579 1.94593 22.27560 22.45019 22.50807 22.51485 22.56799 22.57047 22.62044 22.68072 22.76739 31.46658 31.56529 53.00535 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 F N N C C C C C C C C C H H H H H H H H H H H -0.216170 -0.079649 -0.137064 0.239514 -0.147015 -0.628025 -0.590253 -0.338058 -0.321745 -0.346871 -0.358505 0.302241 0.215440 0.223707 0.290948 0.221185 0.230148 0.224581 0.230942 0.250669 0.235679 0.250622 0.247679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F N N C C C C C C C C C -0.216170 -0.079649 -0.137064 0.239514 0.068425 0.107815 0.095418 -0.087389 -0.086066 -0.096249 -0.110826 0.302241 0.00000 -2.27558938e+00 -5.18252026e-01 -2.09705355e-01 2.06160420e+02 3.31561473e+00 1.03914058e+02 -1.96417955e+00 -6.36481357e+00 6.08292742e+01 -14.8795 -7.4840 -0.0010 -0.0007 -0.0007 2.6129 43.6082 62.3736 73.9527 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 43.1278 62.3610 73.9014 92.3516 128.8488 170.8925 215.6817 241.5258 309.5407 344.3444 361.1519 401.9387 413.1089 419.2266 488.1909 527.0312 566.7272 629.9662 713.1844 754.2707 799.7449 827.8958 830.9670 880.2293 922.9477 947.1545 950.4293 996.3798 1057.6176 1086.1264 1094.2683 1097.6914 1143.1900 1148.9963 1181.1409 1209.5514 1242.0604 1282.0435 1352.4407 1371.6382 1402.2772 1412.0948 1415.6174 1440.0553 1457.9788 1471.5901 1484.7091 1489.8959 1509.9608 1582.6563 1608.1895 1645.0170 2953.2451 2962.4312 2983.0321 3024.2489 3036.9354 3086.6833 3112.2354 3132.4655 3154.9843 3167.9005 3177.0407 2.5329 5.2922 1.8323 2.0985 1.1991 4.9269 2.0334 4.4311 5.2092 3.0469 5.3780 4.4769 3.2242 3.1157 4.4214 2.7180 5.5848 7.0945 3.5916 6.5322 1.2751 1.6792 5.3662 4.0334 1.3694 1.3530 1.4625 2.7010 1.3664 1.8552 1.2457 1.2694 1.3717 1.3465 2.0780 4.2338 3.6189 1.2760 5.6202 1.4323 3.1217 1.8946 1.5781 1.1959 1.0440 1.1084 1.1001 1.7832 1.4677 7.6563 6.7198 5.9450 1.0360 1.0369 1.0862 1.1008 1.1010 1.0979 1.0978 1.0889 1.0882 1.0957 1.0976 0.0028 0.0121 0.0059 0.0105 0.0117 0.0848 0.0557 0.1523 0.2941 0.2129 0.4133 0.4261 0.3242 0.3226 0.6209 0.4448 1.0568 1.6589 1.0763 2.1896 0.4805 0.6781 2.1832 1.8412 0.6873 0.7151 0.7784 1.5799 0.9005 1.2894 0.8789 0.9012 1.0562 1.0473 1.7080 3.6495 3.2894 1.2356 6.0568 1.5877 3.6167 2.2258 1.8632 1.4612 1.3076 1.4142 1.4288 2.3322 1.9716 11.2990 10.2395 9.4786 5.3234 5.3613 5.6949 5.9321 5.9831 6.1628 6.2647 6.2950 6.3820 6.4784 6.5272 0.5948 0.5212 0.5563 0.6131 0.2781 3.9030 1.4707 3.3695 4.3471 19.7824 1.7491 4.2148 0.4844 0.7657 12.9244 17.8277 15.9569 0.2990 1.9864 35.2607 6.3007 87.2082 1.3375 8.6761 1.3371 5.8843 23.1547 4.1378 5.4248 245.2438 6.0904 12.7350 2.2417 17.5817 69.6484 8.2274 23.1386 1.3389 0.9394 53.3148 33.8247 19.8027 34.4263 10.7761 8.9630 18.0085 44.6987 151.3205 62.0047 5.6293 88.7974 808.4864 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