Gaussian 09 GINC-KIMIK2027 CBGUSER 000094810 EM64L-G09RevD.01 21-Jun-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 280.1521999999998 0 1 AuxInfo=1/0/N:17,18,20,21,12,13,15,16,11,10,19,14,7,6,9,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:29O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;s6;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s12;s13;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12480.inp" -scrdir="/scratch/" chk=000094810.chk nprocshared=4 mem=7GB #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 000094810 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 6 8 8 9 9 7 10 11 14 19 12 13 17 18 15 22 16 23 15 16 24 25 20 26 21 27 20 21 28 29 1.2793 1.2548 1.2548 1.2549 1.2548 1.281 1.4561 1.3984 1.42 1.4199 1.3784 1.3789 1.3948 1.3949 1.3949 1.0858 1.395 1.0857 1.3949 1.3949 1.0871 1.087 1.3949 1.0869 1.3949 1.0868 1.395 1.3949 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 7 6 2 2 3 4 4 5 6 6 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 10 11 3 14 14 5 19 19 12 13 13 17 18 18 15 22 22 16 23 23 15 16 16 14 24 24 14 25 25 20 26 26 21 27 27 20 21 21 19 28 28 19 29 29 125.4551 118.6753 115.8666 118.224 122.0339 118.9813 118.9848 122.022 118.9903 118.9877 118.8445 118.7806 122.3749 120.0001 119.9954 120.0045 118.8162 122.5434 118.6359 118.8084 122.1464 119.0433 119.9901 120.0189 119.9909 120.0091 117.9847 122.006 120.0005 117.979 122.0204 120.0004 120.5096 119.49 120.0008 120.5004 119.4989 119.9953 120.0075 119.9972 120.0017 117.9769 122.0214 119.9954 117.9779 122.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1 10 1 1 7 7 6 6 2 2 3 3 4 4 5 5 6 6 13 13 6 6 12 12 7 7 18 18 7 7 17 17 10 10 22 22 10 10 23 23 8 8 16 16 8 8 15 15 11 11 26 26 11 11 27 27 9 9 21 21 9 9 20 20 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 7 10 10 10 10 11 11 14 14 14 14 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 11 11 12 13 12 13 17 18 15 16 15 16 20 21 20 21 15 22 15 22 16 23 16 23 20 26 20 26 21 27 21 27 14 24 14 24 14 25 14 25 12 24 12 24 13 25 13 25 19 28 19 28 19 29 19 29 17 28 17 28 18 29 18 29 -0.4118 -179.7762 150.5951 -29.4176 -29.995 149.9923 89.9941 -89.9922 -0.0045 -179.9413 179.9776 0.0407 0.0022 -179.9857 179.9782 -0.0097 179.9867 -0.7985 -0.0002 179.2147 -179.9825 -0.4886 0.0044 179.4982 -179.9765 0.0281 0.0098 -179.9857 179.9838 -0.0261 -0.0025 179.9876 -0.0057 179.842 -179.2516 0.5961 -0.0027 179.8774 -179.5125 0.3676 -179.9295 0.2291 0.0074 -179.834 179.9337 0.0586 -0.0031 -179.8782 -0.0174 179.9965 179.9781 -0.008 0.0028 179.9958 -179.9874 0.0056 -179.9702 0.0154 0.0177 -179.9967 179.9775 -0.0152 -0.0104 179.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53766 LenC2= 8028 LenP2D= 26331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.58D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.01224 0.01367 0.01427 0.01924 0.01942 0.01962 0.02052 0.02116 0.02148 0.02153 0.02155 0.02156 0.02157 0.02158 0.02172 0.02196 0.02200 0.02248 0.02259 0.02346 0.02664 0.03413 0.05645 0.08814 0.09622 0.12262 0.15159 0.15908 0.16000 0.16001 0.16003 0.16006 0.16042 0.21248 0.21659 0.22019 0.22429 0.23091 0.23829 0.24679 0.24942 0.24996 0.25004 0.25021 0.25058 0.25195 0.25628 0.27550 0.31296 0.34992 0.35122 0.35154 0.35156 0.35165 0.35186 0.35308 0.35350 0.36445 0.37004 0.40614 0.42176 0.42509 0.42678 0.43341 0.44389 0.45307 0.46357 0.46493 0.46704 0.46853 0.47595 0.49215 0.50396 0.63938 0.70973 0.77760 0.81430 0.81488 0.81499 0.93154 RFO step: Lambda=-3.44873873D-06. 1 2 3 0.00336914 0.00000473 0.00000000 0.00000292 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.49151 2.43778 2.43734 2.44135 2.44016 2.50521 2.78539 2.66661 2.81192 2.80263 2.67386 2.67023 2.70693 2.70989 2.65687 2.06161 2.65852 2.06382 2.66939 2.66701 2.06494 2.06490 2.64460 2.06691 2.65777 2.05739 2.67427 2.66731 2.06468 2.06586 2.22781 2.04524 2.01014 2.11520 2.17130 2.05561 2.05627 2.16812 2.05640 2.05866 2.10700 2.04873 2.12745 1.95394 2.24734 2.08190 2.07712 2.08548 2.12058 2.07939 2.07929 2.12451 2.07380 2.07514 2.13425 2.07494 2.12254 2.08570 2.07322 2.12278 2.08719 2.11392 2.05683 2.11243 2.08625 2.09479 2.10215 2.07572 2.07884 2.12863 2.06641 2.12940 2.08738 2.08926 2.11298 2.08094 -0.00230 3.13748 -3.13541 0.00689 0.00780 -3.13308 3.14082 -0.00208 0.00032 3.14146 3.14002 -0.00202 0.00569 -3.13583 -3.13460 0.00706 -3.14004 0.00069 0.00080 3.14154 3.13925 -0.00150 -0.00162 3.14081 3.13881 -0.00158 -0.00161 3.14119 -3.13970 0.00188 0.00050 -3.14111 0.00050 3.14146 -3.14021 0.00075 0.00109 -3.14043 -3.14136 0.00031 3.14011 -0.00086 -0.00102 3.14120 -3.14092 0.00060 0.00020 -3.14146 0.00127 -3.14017 -3.14157 0.00018 0.00090 -3.14111 -3.14068 0.00050 -3.14134 0.00010 0.00018 -3.14157 3.14025 -0.00094 -0.00127 3.14073 -0.00037 -0.00002 -0.00003 -0.00002 0.00008 0.00018 0.00032 0.00047 0.00015 0.00018 -0.00015 -0.00008 0.00001 0.00023 -0.00003 0.00005 0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00020 -0.00005 -0.00005 -0.00006 -0.00024 0.00000 0.00000 0.00000 0.00048 -0.00007 -0.00041 0.00104 0.00008 -0.00006 -0.00003 0.00001 -0.00003 0.00001 -0.00018 0.00004 0.00015 -0.00018 0.00036 -0.00018 -0.00006 0.00003 0.00003 -0.00007 0.00006 0.00000 -0.00006 -0.00001 0.00007 -0.00003 0.00000 0.00002 -0.00006 0.00002 0.00004 0.00011 0.00000 -0.00012 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00005 -0.00006 0.00004 0.00001 0.00005 0.00002 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00009 -0.00009 0.00010 0.00010 0.00004 0.00005 -0.00011 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00009 0.00002 -0.00006 -0.00004 -0.00001 0.00002 0.00008 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00012 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00007 -0.00002 0.00004 0.00004 -0.00008 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00004 0.00004 0.00001 -0.00006 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00023 -0.00041 0.00019 0.00018 0.00036 0.00035 0.00007 0.00029 -0.00005 -0.00005 0.00001 0.00001 0.00010 0.00009 0.00017 0.00016 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00003 0.00008 0.00020 -0.00012 0.00001 -0.00010 -0.00004 0.00013 0.00019 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00006 0.00001 -0.00007 -0.00012 -0.00008 -0.00012 -0.00014 -0.00018 -0.00001 0.00003 -0.00001 0.00004 0.00003 0.00007 0.00002 0.00006 -0.00090 -0.00013 -0.00015 -0.00010 0.00003 -0.00011 0.00134 0.00086 0.00059 0.00052 -0.00029 -0.00027 -0.00044 0.00016 -0.00009 0.00008 0.00008 0.00002 -0.00004 -0.00013 0.00001 -0.00002 0.00062 -0.00021 -0.00005 -0.00006 -0.00063 0.00014 0.00000 -0.00005 0.00094 0.00010 -0.00105 0.00118 0.00021 -0.00018 -0.00003 0.00007 -0.00006 -0.00001 -0.00042 -0.00017 0.00058 0.00023 -0.00021 -0.00001 -0.00031 0.00004 0.00027 -0.00027 0.00031 -0.00004 -0.00024 -0.00008 0.00033 -0.00011 -0.00001 0.00013 -0.00022 0.00003 0.00019 0.00015 0.00060 -0.00075 -0.00008 -0.00020 0.00028 -0.00001 -0.00023 0.00025 -0.00026 0.00016 0.00010 -0.00004 0.00032 -0.00028 0.00062 0.00083 -0.00340 -0.00337 -0.00359 -0.00355 0.00018 -0.00052 -0.00020 -0.00017 0.00132 0.00135 -0.00190 -0.00154 -0.00383 -0.00347 0.00024 0.00026 0.00021 0.00023 0.00035 0.00010 0.00038 0.00014 0.00062 -0.00052 0.00124 0.00010 0.00005 -0.00106 -0.00069 -0.00180 -0.00050 -0.00004 -0.00052 -0.00006 -0.00066 -0.00028 -0.00041 -0.00003 0.00024 -0.00021 0.00022 -0.00023 0.00035 -0.00002 0.00037 0.00000 -0.00096 -0.00025 0.00022 0.00093 -0.00010 0.00028 0.00101 0.00140 0.00051 -0.00018 0.00014 -0.00055 0.00002 -0.00036 0.00039 0.00001 -0.00086 -0.00012 -0.00013 -0.00010 0.00003 -0.00009 0.00125 0.00088 0.00053 0.00048 -0.00029 -0.00025 -0.00036 0.00016 -0.00009 0.00009 0.00008 0.00001 -0.00005 -0.00012 0.00001 -0.00001 0.00060 -0.00020 -0.00007 -0.00004 -0.00062 0.00010 0.00001 -0.00003 0.00091 0.00013 -0.00104 0.00130 0.00024 -0.00020 -0.00004 0.00008 -0.00007 0.00000 -0.00047 -0.00010 0.00057 0.00027 -0.00017 -0.00009 -0.00030 0.00006 0.00024 -0.00026 0.00031 -0.00004 -0.00025 -0.00007 0.00032 -0.00011 -0.00002 0.00013 -0.00021 0.00002 0.00019 0.00018 0.00053 -0.00071 -0.00004 -0.00019 0.00022 0.00000 -0.00022 0.00022 -0.00026 0.00017 0.00009 -0.00001 0.00029 -0.00027 0.00039 0.00041 -0.00321 -0.00319 -0.00323 -0.00320 0.00024 -0.00023 -0.00025 -0.00022 0.00133 0.00136 -0.00180 -0.00145 -0.00366 -0.00331 0.00021 0.00024 0.00019 0.00021 0.00038 0.00014 0.00040 0.00017 0.00070 -0.00031 0.00112 0.00011 -0.00006 -0.00111 -0.00056 -0.00161 -0.00049 -0.00001 -0.00052 -0.00004 -0.00066 -0.00027 -0.00042 -0.00004 0.00025 -0.00021 0.00023 -0.00024 0.00033 -0.00004 0.00036 -0.00002 -0.00090 -0.00024 0.00015 0.00081 -0.00018 0.00016 0.00087 0.00121 0.00050 -0.00015 0.00013 -0.00052 0.00005 -0.00029 0.00041 0.00007 2.49065 2.43766 2.43720 2.44126 2.44019 2.50512 2.78664 2.66749 2.81246 2.80311 2.67356 2.66998 2.70657 2.71005 2.65679 2.06170 2.65860 2.06383 2.66934 2.66688 2.06495 2.06489 2.64520 2.06671 2.65770 2.05735 2.67365 2.66742 2.06469 2.06583 2.22872 2.04537 2.00910 2.11649 2.17154 2.05541 2.05623 2.16819 2.05633 2.05866 2.10653 2.04864 2.12802 1.95421 2.24717 2.08181 2.07682 2.08554 2.12082 2.07912 2.07960 2.12447 2.07355 2.07506 2.13457 2.07483 2.12252 2.08583 2.07300 2.12281 2.08737 2.11411 2.05736 2.11172 2.08621 2.09460 2.10238 2.07572 2.07862 2.12885 2.06615 2.12957 2.08747 2.08925 2.11326 2.08067 -0.00190 3.13789 -3.13862 0.00371 0.00457 -3.13629 3.14107 -0.00231 0.00007 3.14124 3.14135 -0.00066 0.00389 -3.13728 -3.13827 0.00375 -3.13983 0.00093 0.00099 -3.14143 3.13963 -0.00136 -0.00122 3.14098 3.13951 -0.00189 -0.00049 3.14130 -3.13976 0.00078 -0.00006 3.14047 0.00002 3.14145 -3.14073 0.00071 0.00044 -3.14070 3.14141 0.00027 3.14036 -0.00108 -0.00079 3.14095 -3.14059 0.00055 0.00056 -3.14148 0.00037 -3.14040 -3.14143 0.00099 0.00071 -3.14095 -3.13981 0.00171 -3.14084 -0.00005 0.00031 3.14110 3.14030 -0.00123 -0.00086 3.14080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001039 0.000137 0.009448 0.003369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.796699e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 6 8 8 9 9 7 10 11 14 19 12 13 17 18 15 22 16 23 15 16 24 25 20 26 21 27 20 21 28 29 1.3184 1.29 1.2898 1.2919 1.2913 1.3257 1.474 1.4111 1.488 1.4831 1.4149 1.413 1.4324 1.434 1.406 1.091 1.4068 1.0921 1.4126 1.4113 1.0927 1.0927 1.3995 1.0938 1.4064 1.0887 1.4152 1.4115 1.0926 1.0932 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 7 6 2 2 3 4 4 5 6 6 12 7 7 17 10 10 15 10 10 16 8 8 15 12 12 14 13 13 14 11 11 20 11 11 21 9 9 20 17 17 19 18 18 19 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 10 11 3 14 14 5 19 19 12 13 13 17 18 18 15 22 22 16 23 23 15 16 16 14 24 24 14 25 25 20 26 26 21 27 27 20 21 21 19 28 28 19 29 29 127.644 117.1835 115.1724 121.192 124.4064 117.7779 117.8156 124.2239 117.8232 117.9528 120.722 117.3838 121.8941 111.9526 128.7632 119.2841 119.0103 119.4894 121.5003 119.14 119.1346 121.7254 118.8198 118.8965 122.2837 118.8853 121.6126 119.5021 118.7866 121.6265 119.5869 121.1188 117.8476 121.0335 119.5331 120.0223 120.4445 118.9302 119.1085 121.9613 118.3965 122.0056 119.5978 119.7061 121.0646 119.2293 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1 10 1 1 7 7 6 6 2 2 3 3 4 4 5 5 6 6 13 13 6 6 12 12 7 7 18 18 7 7 17 17 10 10 22 22 10 10 23 23 8 8 16 16 8 8 15 15 11 11 26 26 11 11 27 27 9 9 21 21 9 9 20 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 7 10 10 10 10 11 11 14 14 14 14 19 19 19 19 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 11 11 12 13 12 13 17 18 15 16 15 16 20 21 20 21 15 22 15 22 16 23 16 23 20 26 20 26 21 27 21 27 14 24 14 24 14 25 14 25 12 24 12 24 13 25 13 25 19 28 19 28 19 29 19 29 17 28 17 28 18 29 18 -0.1316 179.7645 -179.6458 0.3949 0.4467 -179.5125 179.9559 -0.1192 0.0181 179.9925 179.9096 -0.116 0.3259 -179.6699 -179.5996 0.4046 -179.9113 0.0395 0.0461 -180.0031 179.8659 -0.0862 -0.0928 179.9551 179.8405 -0.0903 -0.0924 179.9769 -179.8915 0.1078 0.0286 180.0279 0.0289 179.9927 -179.9209 0.0429 0.0626 -179.9333 180.0135 0.0175 179.9153 -0.0493 -0.0582 179.9772 -179.9617 0.0343 0.0117 -179.9923 0.0726 -179.9184 -179.9988 0.0102 0.0515 -179.9721 -179.9478 0.0286 -179.9855 0.0057 0.0101 180.0013 179.923 -0.0538 -0.0726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1521999999998 AuxInfo=1/0/N:17,18,20,21,12,13,15,16,11,10,19,14,7,6,9,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:29O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;s6;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s12;s13;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.183236 0.000000 6.878209 2.195254 0.000000 6.744374 13.121097 13.231409 0.000000 6.747042 13.033789 13.326302 2.195226 0.000000 1.279292 6.336639 6.337006 7.001269 7.001465 0.000000 2.275687 6.824813 7.139034 6.312357 6.312513 1.281003 0.000000 6.346871 1.254764 1.254777 12.528693 12.532880 5.633036 6.298336 0.000000 6.087746 12.423751 12.631996 1.254857 1.254797 6.315535 5.608134 11.876113 0.000000 2.354711 4.908901 4.909459 8.416787 8.418314 1.456137 2.321399 4.176899 7.742898 0.000000 2.691156 8.219775 8.494695 4.941221 4.941369 2.300205 1.398429 7.685075 4.209705 3.620498 0.000000 3.543858 4.121560 4.721673 9.059791 8.914775 2.440696 2.749218 3.714241 8.313603 1.378413 4.125665 0.000000 2.798449 4.721639 4.122322 9.233575 9.377710 2.440304 3.518288 3.714516 8.651034 1.378895 4.697579 2.415957 0.000000 4.955463 2.305945 2.305997 11.125541 11.128919 4.213054 4.909400 1.419983 10.467199 2.756917 6.286935 2.416131 2.416130 0.000000 4.704451 2.727431 3.569816 10.431511 10.307007 3.717316 4.120655 2.437676 9.704112 2.387300 5.508239 1.394875 2.789679 1.394905 0.000000 4.171985 3.570024 2.728104 10.582892 10.710045 3.717186 4.669143 2.438038 9.994815 2.387711 5.948788 2.789800 1.394984 1.394916 2.415945 0.000000 3.342648 9.066967 9.179619 4.121853 4.721659 3.167241 2.418967 8.461427 3.714229 4.457056 1.394752 5.108479 5.324019 7.078009 6.430145 6.602772 0.000000 3.348092 8.927045 9.329155 4.721674 4.122058 3.167290 2.419052 8.467955 3.714295 4.459860 1.394916 4.819227 5.594036 7.083541 6.204970 6.824332 2.415978 0.000000 4.800040 11.005267 11.230444 2.306074 2.305994 4.924960 4.188213 10.460788 1.419921 6.339563 2.789784 6.898048 7.285455 9.054128 8.287279 8.612526 2.416116 2.416041 0.000000 4.367046 10.439579 10.547289 2.727747 3.569947 4.417320 3.693747 9.837605 2.437773 5.779746 2.415880 6.432503 6.621859 8.445295 7.779165 7.936551 1.394860 2.789743 1.395006 0.000000 4.371392 10.318376 10.677816 3.570046 2.727876 4.417501 3.693917 9.843331 2.437851 5.782040 2.416100 6.205370 6.840995 8.450047 7.594184 8.121951 2.789876 1.394945 1.394924 2.416116 0.000000 3.878891 4.760587 5.670517 8.666095 8.387580 2.689274 2.522675 4.575091 7.857288 2.165480 3.779472 1.085822 3.408869 3.390660 2.139250 3.875348 4.875425 4.305841 6.462987 6.124757 5.681884 0.000000 2.563674 5.673988 4.767315 8.976885 9.239392 2.681548 3.861295 4.579663 8.474517 2.161795 4.818061 3.406161 1.085736 3.393464 3.875285 2.143683 5.257933 5.736207 7.173625 6.462787 6.857715 4.318113 0.000000 5.632127 2.459839 3.945812 11.025087 10.810542 4.572385 4.767145 2.698487 10.260312 3.361629 6.117394 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1.087060 3.414427 6.987653 7.003821 9.193015 9.215167 2.439899 4.963132 0.000000 5.120876 10.930124 11.366186 3.946508 2.460896 5.214665 4.550364 10.504882 2.699125 6.527157 3.387086 6.867553 7.605958 9.132644 8.231647 8.857168 3.876369 2.133090 2.176129 3.414401 1.086983 6.280229 7.648048 8.674795 9.718203 4.963252 2.440078 4.336136 0.000000 1.5698240 0.0920933 0.0902981 -14.23786 -14.21963 -14.21942 -14.07594 -10.00838 -10.00497 -9.98680 -9.98187 -9.96831 -9.96794 -9.96693 -9.96622 -9.94928 -9.94915 -9.94666 -9.94632 -1.16761 -1.14927 -1.12522 -0.99673 -0.97844 -0.94255 -0.87369 -0.84627 -0.81724 -0.78043 -0.74867 -0.73581 -0.72754 -0.68332 -0.62611 -0.62045 -0.60255 -0.58069 -0.56536 -0.54455 -0.51604 -0.51422 -0.50894 -0.49752 -0.49559 -0.49509 -0.47906 -0.46613 -0.45417 -0.44890 -0.43694 -0.43662 -0.43300 -0.41850 -0.41747 -0.40481 -0.39259 -0.37879 -0.36989 -0.35310 -0.32298 -0.30261 -0.29612 -0.28710 -0.28246 -0.27704 -0.26966 -0.26676 -0.26519 -0.26485 -0.25613 -0.25001 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-26.1486 6.9210 2.9559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1521999999998 AuxInfo=1/0/N:17,18,20,21,12,13,15,16,11,10,19,14,7,6,9,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:29O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;s6;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s12;s13;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.301088 0.000000 6.906686 2.282107 0.000000 7.585445 13.066418 13.660225 0.000000 6.926203 13.373046 13.585245 2.283184 0.000000 1.318448 6.446206 6.432647 7.406156 7.152820 0.000000 2.372935 6.935185 7.302241 6.363588 6.438336 1.325700 0.000000 6.423017 1.290015 1.289782 12.738175 12.832417 5.736011 6.436341 0.000000 6.597486 12.572933 12.971068 1.291908 1.291278 6.590525 5.694697 12.130741 0.000000 2.384634 4.995257 4.996933 8.714176 8.599871 1.473964 2.364809 4.262521 7.978287 0.000000 2.866420 8.342896 8.678861 5.032114 5.030450 2.384621 1.411109 7.841389 4.295921 3.695692 0.000000 3.680131 4.177258 4.807242 8.963567 9.196557 2.511088 2.760764 3.783601 8.408102 1.414943 4.166118 0.000000 2.727448 4.805521 4.179689 9.872787 9.523934 2.466805 3.639845 3.783347 9.035994 1.413025 4.848672 2.472129 0.000000 4.970686 2.380651 2.380926 11.313889 11.352431 4.248055 4.979028 1.488006 10.671497 2.774515 6.376869 2.427104 2.425532 0.000000 4.815274 2.771828 3.651571 10.331386 10.602496 3.788749 4.166111 2.497208 9.805882 2.430702 5.572059 1.405957 2.843515 1.412581 0.000000 4.134278 3.650956 2.773467 11.130777 10.888891 3.761058 4.795635 2.497117 10.350620 2.431418 6.100703 2.845794 1.406831 1.411318 2.473220 0.000000 4.276156 8.897941 9.545950 4.170883 4.796567 3.605322 2.356787 8.582174 3.771715 4.704177 1.432446 4.800559 5.995687 7.179369 6.160972 7.133151 0.000000 2.810539 9.369612 9.419839 4.814428 4.182743 2.995584 2.565449 8.723842 3.787549 4.463523 1.434014 5.249568 5.341661 7.236338 6.633469 6.707859 2.473425 0.000000 5.213052 11.106461 11.489058 2.378476 2.379559 5.122072 4.212902 10.649198 1.483085 6.497991 2.812840 6.935788 7.577188 9.188670 8.336667 8.878763 2.417617 2.436764 0.000000 5.277399 10.294442 10.928140 2.772324 3.653723 4.830201 3.672074 9.978364 2.496556 6.036817 2.466263 6.198395 7.275809 8.567875 7.560360 8.467631 1.399460 2.857628 1.415162 0.000000 4.175457 10.706791 10.820834 3.651323 2.776558 4.390409 3.803387 10.102599 2.495698 5.850233 2.454130 6.551489 6.747401 8.617058 7.950582 8.114020 2.828066 1.406431 1.411482 2.471776 0.000000 4.027838 4.855308 5.786485 8.215720 8.676528 2.723558 2.418867 4.677700 7.781362 2.170717 3.712725 1.090960 3.449893 3.429698 2.183984 3.936341 4.054465 4.981788 6.342249 5.445675 6.165308 0.000000 2.344324 5.788378 4.862920 9.869147 9.268864 2.646587 3.959048 4.681384 8.924150 2.166111 4.951138 3.448743 1.092127 3.430807 3.935082 2.188099 6.244031 5.144508 7.513363 7.417373 6.519116 4.330817 0.000000 5.806467 2.424225 3.971322 10.740036 11.213933 4.692335 4.848297 2.691207 10.330039 3.435406 6.213860 2.186626 3.935752 2.170179 1.092718 3.451350 6.593836 7.391794 8.889131 7.976989 8.648766 2.548761 5.027544 0.000000 4.798007 3.973155 2.428219 12.057492 11.683463 4.652002 5.777631 2.693051 11.221420 3.435562 7.029169 3.938042 2.187546 2.169943 3.452141 1.092697 8.130847 7.507098 9.764472 9.438970 8.909334 5.028776 2.554113 4.334649 0.000000 4.754463 8.318480 9.203488 4.850016 5.778532 3.819863 2.494410 8.147334 4.668103 4.625408 2.170701 4.396337 6.007163 6.822980 5.664280 6.990280 1.093761 3.451641 3.422258 2.175556 3.921366 3.484827 6.438628 5.939284 8.041614 0.000000 2.138033 9.222053 9.012970 5.779915 4.838858 2.786809 2.866584 8.447645 4.665080 4.227838 2.191807 5.258603 4.845364 6.968538 6.573248 6.248720 3.461831 1.088725 3.427545 3.946341 2.171432 5.216509 4.454206 7.444411 6.935853 4.349691 0.000000 6.319061 10.859132 11.666181 2.428505 3.976689 5.773915 4.541502 10.651875 2.694795 6.883487 3.467955 6.875480 8.179970 9.288345 8.184593 9.308841 2.184719 3.949755 2.173422 1.092582 3.451442 6.015352 8.397395 8.481197 10.313770 2.542430 5.038474 0.000000 4.658542 11.541370 11.493940 3.970684 2.427328 5.125106 4.730446 10.859627 2.688581 6.598991 3.455260 7.431236 7.347218 9.372064 8.813143 8.743549 3.920767 2.181717 2.166642 3.449977 1.093207 7.133388 6.973153 9.570209 9.456110 5.014278 2.522194 4.334125 0.000000 1.4074291 0.0901473 0.0847216 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= 208 208 208 208 208 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53766 LenC2= 7952 LenP2D= 25955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.53D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 208 208 208 208 208 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1055.02321294900 -1055.21128862733 -0.188075678328 -1055.13514476350 0.076143863823 -1052.63665413962 2.498490623884 -1052.63657867256 0.000075467061 -1052.29898847686 0.337590195694 -1044.31666342158 7.982325055282 -1042.08949342251 2.227169999075 -1054.65783308902 -12.568339666510 -1049.40908436711 5.248748721905 -1055.34796066566 -5.938876298552 -1055.50872238687 -0.160761721202 -1055.60110085562 -0.092378468751 -1055.62256374376 -0.021462888138 -1055.64396758333 -0.021403839572 -1055.64846870566 -0.004501122330 -1055.64978639753 -0.001317691871 -1055.64994526539 -0.000158867862 -1055.65000939733 -0.000064131938 -1055.65001430878 -0.000004911455 -1055.65001515006 -0.000000841281 -1055.65001593863 -0.000000788568 -1055.65001630194 -0.000000363309 -1055.65001637852 -0.000000076581 -1055.65001638353 -0.000000005009 -1055.65001638401 -0.000000000481 -1055.65001638405 -0.000000000037 -1055.65001638407 -0.000000000021 -1055.65001638 28 1.052638621101e+03 -5.447510991601e+03 1.849309390774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.97371581e-01 -2.13763497e-01 1.97538354e-01 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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005858750 0.028324958 -0.024331596 -0.010948073 -0.047752797 0.012841617 -0.022407492 0.044308335 -0.009487308 0.018187134 0.034937353 0.033946659 0.018565514 -0.032307042 -0.036407653 -0.010733729 0.004247276 -0.002557398 -0.004206401 -0.032164336 0.029406744 -0.008674225 -0.000758702 0.000719434 0.002904014 0.000408992 -0.000317554 0.018615291 0.000210244 -0.000099153 -0.000734760 0.004410591 -0.004999119 -0.008988710 -0.021656426 0.005108412 -0.008772517 0.018493420 -0.005024051 0.027272533 0.002964475 -0.002546621 0.001795348 -0.017145331 0.003580033 -0.002529234 0.016937447 -0.003784638 0.004248123 0.008054175 0.009471416 0.004699239 -0.009041955 -0.008184815 -0.023350070 -0.001689560 0.001588210 -0.002961642 0.010910625 0.013465533 -0.002919140 -0.013056090 -0.011604319 0.006231796 -0.000065914 0.001062746 0.005596788 0.002033027 -0.002148614 -0.006758556 -0.001288119 0.000609697 -0.006828994 -0.000058168 0.000737235 -0.003488449 0.002237595 0.002735957 -0.003386321 -0.002674810 -0.002619150 0.006827528 0.001150763 0.000012593 0.006886254 0.000029974 -0.001174297 0.047752797 0.014674866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1055.68636545453 -1055.68663599843 -0.000270543908 -1055.68654342020 0.000092578239 -1055.68663667984 -0.000093259644 -1055.68664236300 -0.000005683165 -1055.68666639419 -0.000024031187 -1055.68666440401 0.000001990182 -1055.68666662236 -0.000002218349 -1055.68666661949 0.000000002864 -1055.68666665301 -0.000000033518 -1055.68666665936 -0.000000006345 -1055.68666666155 -0.000000002194 -1055.68666666156 -0.000000000014 -1055.68666666158 -0.000000000012 -1055.68666666158 0.000000000001 -1055.68666666 15 1.051129418371e+03 -5.385958803719e+03 1.819701770984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V 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5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13274 0.85886 0.98438 0.95223 1.33744 1.06115 0.89159 0.42483 0.38635 0.23507 1.13277 0.85881 0.99296 0.93009 1.34080 1.02074 0.92144 0.43107 0.34864 0.21757 1.13277 0.85881 0.99299 0.93045 1.18171 1.03691 1.06415 0.34480 0.35717 0.29473 1.13277 0.85882 0.99208 0.93105 1.28226 1.02763 0.97371 0.40248 0.35340 0.24891 1.13277 0.85881 0.99227 0.93072 1.25947 1.03261 0.99154 0.38954 0.35540 0.25800 1.15954 0.83056 0.87234 0.71155 1.00603 1.00625 0.94064 0.18788 0.30477 0.07021 1.15987 0.83000 0.89428 0.82794 0.93532 0.91444 1.02158 0.03705 0.27825 0.17522 1.15966 0.83046 0.89504 0.64626 1.00167 0.96002 0.94703 0.17313 0.28348 0.07802 1.15966 0.83047 0.89467 0.64668 1.00431 0.96034 0.94445 0.17729 0.28284 0.07573 1.17443 0.81399 0.77411 0.33500 0.78850 0.83260 0.94027 -0.07376 0.16849 -0.16011 1.17441 0.81405 0.77118 0.36794 0.83513 0.80788 0.93083 -0.01565 0.18514 -0.06834 1.17437 0.81405 0.75706 0.55398 0.94489 0.76474 0.90829 0.06424 0.20158 0.11140 1.17437 0.81406 0.75462 0.57239 0.91469 0.76626 0.93748 0.05507 0.20731 0.15163 1.17442 0.81397 0.77260 0.36709 0.78149 0.84301 0.93992 -0.07696 0.17201 -0.18973 1.17438 0.81403 0.75515 0.57713 0.91664 0.76301 0.93554 0.05809 0.20324 0.13481 1.17438 0.81405 0.75611 0.57046 0.94551 0.75856 0.91031 0.11067 0.19678 0.09716 1.17441 0.81403 0.75715 0.57148 0.93051 0.76225 0.91132 0.05328 0.21484 0.14306 1.17440 0.81404 0.75657 0.55664 0.92124 0.75893 0.92661 0.00337 0.21716 0.13472 1.17442 0.81398 0.77214 0.36735 0.77464 0.84372 0.94618 -0.06972 0.17107 -0.18278 1.17438 0.81407 0.75576 0.55780 0.93136 0.76524 0.92231 0.09088 0.20184 0.12055 1.17439 0.81403 0.75608 0.57181 0.93621 0.75844 0.91911 0.09256 0.20065 0.11551 0.50673 0.19610 0.50448 0.19195 0.50476 0.19995 0.50476 0.19910 0.51076 0.22601 0.50462 0.17929 0.50565 0.20161 0.50525 0.20342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N N N C C C C C C C C C C C C H H H H H H H H -0.264637 -0.194881 -0.194482 -0.203105 -0.201141 -0.089780 -0.073952 0.025227 0.023568 0.406464 0.197429 -0.294597 -0.347881 0.402185 -0.332012 -0.334005 -0.332338 -0.263670 0.388994 -0.334172 -0.338788 0.297173 0.303572 0.295294 0.296136 0.263230 0.316089 0.292748 0.291334 0.00000 -5.35352803e-01 -1.15470757e-02 7.21916139e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3607 -0.0293 0.1835 1.3734 -197.0834 -119.0023 -114.4457 -1.1750 5.0061 -1.7239 -53.5729 24.5081 29.0648 -1.1750 5.0061 -1.7239 -43.7848 4.9454 -0.6840 -0.8774 23.9604 -56.1696 -0.2365 0.6809 -0.8299 0.3433 -18804.7488 -219.4382 -844.9353 42.7828 136.2609 56.5495 142.2723 17.3566 110.8918 -2191.0189 -2425.6516 -182.2750 96.3862 -5.7184 2.8387 0 -1055.6866667 4.401E-9 1.585E-4 -39.8301431,18.2211903,21.6089528,-0.873548,3.7218877,-1.2816447 C01 [X(C12H8N4O5)] -0.5353528 -0.0115471 0.0721916 @ -0.000306633 -0.000114998 0.000286038 0.000061286 -0.000078335 -0.000027924 0.000053400 -0.000092924 -0.000037332 -0.000023293 -0.000036015 -0.000023799 0.000036864 -0.000067318 -0.000098818 0.000450284 0.000156117 -0.000501585 -0.000327854 0.000042871 -0.000009193 -0.000258961 0.000226851 0.000125472 0.000166929 0.000173030 0.000118840 -0.000617966 -0.000049571 0.000210814 0.000155649 -0.000024289 0.000223304 0.000136150 0.000012937 -0.000111475 0.000177517 -0.000007038 -0.000001216 0.000283847 -0.000040971 -0.000094431 -0.000045873 -0.000033733 -0.000022967 -0.000106343 0.000015140 0.000036754 -0.000232153 -0.000014559 -0.000146042 0.000302853 0.000069797 -0.000104536 -0.000335162 -0.000078877 0.000192137 0.000346756 0.000018633 -0.000047427 -0.000094902 -0.000026432 -0.000039367 0.000032996 0.000000620 0.000037920 -0.000029100 -0.000013348 -0.000011142 0.000006517 0.000001024 0.000013446 0.000001800 0.000002279 -0.000007743 0.000075028 -0.000002902 -0.000008967 0.000041817 -0.000024192 0.000038161 0.000015056 -0.000000121 -0.000004547 0.000033492 -0.000013675 0.000015625 280.1521999999998 AuxInfo=1/0/N:17,18,20,21,12,13,15,16,11,10,19,14,7,6,9,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:29O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;s6;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s12;s13;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000094810 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H8N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1521999999998 0 1 AuxInfo=1/0/N:17,18,20,21,12,13,15,16,11,10,19,14,7,6,9,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:29O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;s6;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s12;s13;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13534.inp" -scrdir="/scratch/" chk=000094810-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 000094810 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000656 0.000163 0.033840 0.011473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.627736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.4409921632 226 536 226 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1521999999998 AuxInfo=1/0/N:17,18,20,21,12,13,15,16,11,10,19,14,7,6,9,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:29O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;s6;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s12;s13;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.301088 0.000000 6.906686 2.282107 0.000000 7.585446 13.066418 13.660225 0.000000 6.926203 13.373046 13.585245 2.283183 0.000000 1.318448 6.446206 6.432647 7.406156 7.152820 0.000000 2.372935 6.935184 7.302240 6.363589 6.438335 1.325701 0.000000 6.423017 1.290015 1.289782 12.738175 12.832416 5.736011 6.436340 0.000000 6.597486 12.572932 12.971068 1.291909 1.291278 6.590525 5.694697 12.130741 0.000000 2.384634 4.995257 4.996933 8.714175 8.599870 1.473964 2.364808 4.262521 7.978286 0.000000 2.866420 8.342896 8.678862 5.032113 5.030450 2.384622 1.411110 7.841390 4.295921 3.695693 0.000000 3.680131 4.177258 4.807242 8.963567 9.196557 2.511089 2.760764 3.783601 8.408102 1.414944 4.166118 0.000000 2.727447 4.805521 4.179689 9.872787 9.523934 2.466804 3.639845 3.783348 9.035994 1.413025 4.848672 2.472130 0.000000 4.970686 2.380651 2.380926 11.313889 11.352430 4.248054 4.979027 1.488007 10.671496 2.774515 6.376870 2.427104 2.425532 0.000000 4.815273 2.771828 3.651572 10.331385 10.602495 3.788748 4.166110 2.497208 9.805881 2.430702 5.572059 1.405956 2.843515 1.412581 0.000000 4.134277 3.650956 2.773468 11.130776 10.888890 3.761057 4.795634 2.497117 10.350619 2.431418 6.100703 2.845794 1.406830 1.411318 2.473219 0.000000 4.276157 8.897941 9.545951 4.170882 4.796566 3.605323 2.356788 8.582175 3.771715 4.704178 1.432446 4.800560 5.995687 7.179369 6.160972 7.133151 0.000000 2.810539 9.369611 9.419839 4.814428 4.182742 2.995584 2.565450 8.723841 3.787549 4.463523 1.434014 5.249568 5.341661 7.236338 6.633468 6.707858 2.473425 0.000000 5.213052 11.106461 11.489058 2.378476 2.379559 5.122072 4.212902 10.649198 1.483085 6.497991 2.812839 6.935787 7.577188 9.188669 8.336666 8.878762 2.417616 2.436764 0.000000 5.277399 10.294442 10.928141 2.772324 3.653722 4.830201 3.672075 9.978364 2.496556 6.036817 2.466263 6.198395 7.275809 8.567875 7.560359 8.467630 1.399459 2.857628 1.415162 0.000000 4.175458 10.706790 10.820834 3.651323 2.776558 4.390409 3.803387 10.102599 2.495697 5.850233 2.454130 6.551490 6.747401 8.617058 7.950581 8.114019 2.828066 1.406432 1.411482 2.471776 0.000000 4.027838 4.855308 5.786485 8.215720 8.676527 2.723558 2.418866 4.677700 7.781361 2.170718 3.712725 1.090960 3.449894 3.429699 2.183984 3.936341 4.054465 4.981788 6.342248 5.445675 6.165308 0.000000 2.344323 5.788378 4.862921 9.869147 9.268863 2.646586 3.959047 4.681384 8.924149 2.166110 4.951138 3.448743 1.092126 3.430806 3.935082 2.188099 6.244031 5.144508 7.513362 7.417372 6.519115 4.330817 0.000000 5.806466 2.424225 3.971322 10.740035 11.213932 4.692334 4.848296 2.691207 10.330038 3.435405 6.213860 2.186626 3.935752 2.170179 1.092718 3.451350 6.593836 7.391793 8.889130 7.976988 8.648765 2.548760 5.027543 0.000000 4.798007 3.973154 2.428219 12.057492 11.683462 4.652002 5.777630 2.693051 11.221419 3.435562 7.029169 3.938042 2.187546 2.169942 3.452141 1.092698 8.130847 7.507097 9.764472 9.438969 8.909334 5.028776 2.554113 4.334649 0.000000 4.754463 8.318480 9.203488 4.850015 5.778531 3.819864 2.494410 8.147334 4.668103 4.625409 2.170701 4.396338 6.007163 6.822980 5.664280 6.990280 1.093760 3.451641 3.422257 2.175556 3.921366 3.484827 6.438628 5.939284 8.041614 0.000000 2.138034 9.222052 9.012970 5.779915 4.838858 2.786810 2.866584 8.447644 4.665079 4.227837 2.191808 5.258603 4.845364 6.968538 6.573247 6.248720 3.461832 1.088725 3.427545 3.946341 2.171433 5.216509 4.454206 7.444410 6.935853 4.349691 0.000000 6.319061 10.859132 11.666182 2.428505 3.976688 5.773916 4.541503 10.651874 2.694795 6.883487 3.467955 6.875480 8.179970 9.288345 8.184593 9.308840 2.184719 3.949755 2.173422 1.092582 3.451442 6.015351 8.397395 8.481196 10.313770 2.542430 5.038474 0.000000 4.658543 11.541370 11.493941 3.970684 2.427328 5.125107 4.730447 10.859628 2.688581 6.598991 3.455260 7.431237 7.347219 9.372065 8.813144 8.743549 3.920768 2.181717 2.166642 3.449978 1.093208 7.133388 6.973153 9.570209 9.456111 5.014278 2.522194 4.334126 0.000000 C12H8N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1521999999998 AuxInfo=1/0/N:17,18,20,21,12,13,15,16,11,10,19,14,7,6,9,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:29O1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s6;s2s3;s4s5;s6;s7;s10;s10;s8;s12s14;s13s14;s11;s11;s9;s17s19;s18s19;s12;s13;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4074291 0.0901473 0.0847216 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= 10153 NPrTT= 53766 LenC2= 7952 LenP2D= 25955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.53D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 208 208 208 208 208 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1055.02152033403 -1055.15115596300 -0.129635628969 -1053.17944689057 1.971709072424 -1055.15359127889 -1.974144388316 -1055.22012262159 -0.066531342698 -1055.48865799214 -0.268535370555 -1055.47568533545 0.012972656687 -1055.62605665263 -0.150371317173 -1055.50901604319 0.117040609433 -1055.64482747677 -0.135811433578 -1055.68539512952 -0.040567652752 -1055.68639941220 -0.001004282678 -1055.68655594892 -0.000156536725 -1055.68669703969 -0.000141090763 -1055.68673531730 -0.000038277612 -1055.68674944252 -0.000014125222 -1055.68675315127 -0.000003708747 -1055.68666506818 0.000088083088 -1055.68666506887 -0.000000000689 -1055.68666493849 0.000000130376 -1055.68666526705 -0.000000328558 -1055.68666536452 -0.000000097471 -1055.68666537140 -0.000000006879 -1055.68666537293 -0.000000001531 -1055.68666537302 -0.000000000087 -1055.68666537303 -0.000000000014 -1055.68666537 26 1.051129334587e+03 -5.385958626892e+03 1.819701634769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857075. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.25D-14 1.11D-09 XBig12= 2.11D+03 3.84D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.25D-14 1.11D-09 XBig12= 1.01D+03 4.93D+00. 87 vectors produced by pass 2 Test12= 1.25D-14 1.11D-09 XBig12= 2.60D+00 1.69D-01. 87 vectors produced by pass 3 Test12= 1.25D-14 1.11D-09 XBig12= 2.80D-03 5.01D-03. 86 vectors produced by pass 4 Test12= 1.25D-14 1.11D-09 XBig12= 4.78D-07 5.80D-05. 30 vectors produced by pass 5 Test12= 1.25D-14 1.11D-09 XBig12= 6.68D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 1.25D-14 1.11D-09 XBig12= 1.51D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.47D-14 Solved reduced A of dimension 466 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.186 15.109 190.237 -0.036 0.191 64.247 889.509 116.592 628.676 -0.246 0.447 95.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1881.600S 2017-06-21T03:57:20.000+02:00 -18.82172 -18.82170 -18.81319 -18.81209 -18.81206 -14.23243 -14.22285 -14.20823 -14.08349 -10.00930 -10.00532 -9.99628 -9.99571 -9.96755 -9.96752 -9.96631 -9.96503 -9.95697 -9.95635 -9.95569 -9.95169 -1.13146 -1.12117 -1.08995 -0.97653 -0.96607 -0.92349 -0.85533 -0.83704 -0.79891 -0.76363 -0.73872 -0.72779 -0.71851 -0.67253 -0.61909 -0.61187 -0.60326 -0.57273 -0.55511 -0.53618 -0.51516 -0.50336 -0.49561 -0.49036 -0.48200 -0.48016 -0.47398 -0.46933 -0.44919 -0.44581 -0.43959 -0.43518 -0.43312 -0.42176 -0.41150 -0.40244 -0.38705 -0.37363 -0.36214 -0.35148 -0.31585 -0.29851 -0.29238 -0.29041 -0.28328 -0.28223 -0.27692 -0.27346 -0.26882 -0.25996 -0.25616 -0.24978 -0.24795 -0.17513 -0.15374 -0.13155 -0.09331 -0.08238 -0.06644 -0.04160 0.02853 0.04195 0.04791 0.05485 0.06584 0.08063 0.08716 0.09580 0.10453 0.11550 0.12457 0.12810 0.13145 0.13528 0.14072 0.14209 0.15696 0.16150 0.16838 0.18576 0.19003 0.19804 0.21651 0.21966 0.22536 0.23572 0.25234 0.25918 0.27341 0.28080 0.28154 0.28722 0.29000 0.29525 0.30190 0.30411 0.30589 0.31162 0.31274 0.31850 0.32448 0.33948 0.34082 0.35059 0.35710 0.36106 0.36298 0.36790 0.37083 0.37568 0.38527 0.39055 0.39994 0.40472 0.42325 0.43510 0.43575 0.44227 0.45142 0.47993 0.49091 0.50862 0.51206 0.51783 0.52421 0.53402 0.55573 0.55912 0.56758 0.56858 0.57487 0.58538 0.59583 0.60403 0.61097 0.61659 0.62599 0.64552 0.65762 0.66482 0.66705 0.67757 0.68748 0.69773 0.72367 0.72604 0.75762 0.79046 0.80190 0.81898 0.83185 0.86294 0.86958 0.87469 0.88457 0.89323 0.91171 0.92155 0.94141 0.94798 0.96317 1.00318 1.01348 1.03364 1.04062 1.06098 1.08921 1.16821 1.18188 1.22462 1.25423 1.29128 1.31078 1.33705 1.37693 1.41278 1.43694 1.44452 1.49945 1.52274 1.53536 1.68416 1.73414 1.74243 22.20706 22.22418 22.49312 22.50810 22.52102 22.52776 22.56852 22.57576 22.65899 22.66665 22.71601 22.72358 31.31267 31.33091 31.36567 31.52537 41.42642 41.43565 41.50520 41.54072 41.54357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N N N C C C C C C C C C C C C H H H H H H H H -0.264626 -0.194880 -0.194481 -0.203091 -0.201129 -0.089789 -0.073946 0.025242 0.023535 0.406358 0.197427 -0.294585 -0.347831 0.402190 -0.332065 -0.334010 -0.332362 -0.263574 0.388996 -0.334109 -0.338838 0.297189 0.303552 0.295315 0.296148 0.263248 0.316052 0.292740 0.291329 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N N N C C C C C C C C C C C C -0.264626 -0.194880 -0.194481 -0.203091 -0.201129 -0.089789 -0.073946 0.025242 0.023535 0.406358 0.197427 0.002604 -0.044279 0.402190 -0.036751 -0.037862 -0.069115 0.052477 0.388996 -0.041369 -0.047509 0.00000 5.35081974e-01 -7.38513958e-02 -9.37882367e-03 4.57185529e+02 1.51089053e+01 1.90236629e+02 -3.55639301e-02 1.91135473e-01 6.42470980e+01 -3.7979 -2.9603 -0.0005 -0.0004 0.0005 9.2658 23.7818 28.3077 56.6068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7744 28.2947 56.5918 57.5240 66.6878 71.6665 90.6266 150.5528 155.7078 186.5189 229.4242 255.1189 306.7963 326.9856 343.5435 387.0017 414.0828 416.1802 449.0653 461.3193 493.2173 507.4100 520.1496 525.1135 616.3907 621.3742 632.1616 638.6531 664.2188 669.2245 691.3325 744.1177 748.3854 764.9126 786.9204 825.0740 846.9904 856.2195 856.9468 877.3744 888.6112 994.6121 997.3040 999.3952 1004.3763 1005.4362 1010.2162 1074.1695 1091.3037 1092.6743 1104.6622 1111.7292 1161.4863 1172.2931 1205.0705 1217.4110 1219.2086 1220.6723 1284.9468 1294.3778 1345.2618 1363.4731 1372.1555 1400.8705 1408.5955 1422.3383 1433.4887 1459.5402 1466.3829 1569.5409 1599.9070 1601.3623 1606.8347 3168.5890 3180.4520 3181.7438 3183.7063 3191.5657 3197.7862 3205.3016 3225.6726 10.2676 6.1758 11.8858 10.2891 6.2540 7.1040 8.4992 10.2430 9.1473 10.5238 8.8331 7.2771 6.6385 10.8240 6.9017 8.6195 2.9387 2.9620 8.4581 3.9449 9.4292 7.1938 3.5053 6.3155 7.5927 7.1645 8.3253 7.1378 4.4123 4.3679 8.6766 5.2171 4.6844 9.7516 9.4251 6.9307 1.2452 1.2437 9.7204 1.6478 1.6169 3.0413 1.3375 3.1217 1.3351 1.3471 1.3607 3.8443 3.3792 3.1063 1.2563 1.3034 1.3492 1.4032 6.0663 5.7789 5.1014 5.5202 1.2681 1.3392 6.9162 8.2710 10.0570 7.8033 6.9967 4.7148 5.4911 2.2838 2.4591 7.7997 6.5447 6.6284 8.5879 1.0895 1.0917 1.0895 1.0903 1.0968 1.0965 1.0962 1.0941 0.0034 0.0029 0.0224 0.0201 0.0164 0.0215 0.0411 0.1368 0.1307 0.2157 0.2739 0.2791 0.3681 0.6819 0.4799 0.7606 0.2969 0.3023 1.0049 0.4946 1.3515 1.0913 0.5588 1.0260 1.6996 1.6298 1.9602 1.7153 1.1469 1.1526 2.4433 1.7020 1.5458 3.3616 3.4387 2.7798 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