Gaussian 09 GINC-KIMIK2032 CBGUSER 000296612 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.12529999999992 0 1 AuxInfo=1/0/N:10,11,13,14,15,16,7,12,9,8,5,4,6,1,2,3/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:23O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s3;;s1s7;s4s8;s7;s7;s6;s10s12;s11s12;s9;s5s15;s10;s11;s13;s14;s15;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17820.inp" -scrdir="/scratch/" chk=000296612.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000296612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 R24 1 2 3 4 4 4 5 6 7 7 7 8 9 10 10 11 11 12 12 13 14 15 15 16 8 6 6 5 9 22 16 12 8 10 11 9 15 13 17 14 18 13 14 19 20 16 21 23 1.208 1.219 1.2187 1.3447 1.4053 1.0111 1.3708 1.4859 1.5096 1.4011 1.3999 1.4709 1.405 1.3956 1.0924 1.3968 1.093 1.4028 1.4019 1.0966 1.0968 1.4231 1.0745 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 2 2 3 8 8 10 1 1 7 4 4 8 7 7 13 7 7 14 6 6 13 10 10 12 11 11 12 9 9 16 5 5 15 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 22 22 16 3 12 12 10 11 11 7 9 9 8 15 15 13 17 17 14 18 18 13 14 14 12 19 19 12 20 20 16 21 21 15 23 23 111.525 121.4207 127.0511 106.7832 125.2495 117.3508 117.3993 119.7639 119.2663 120.9496 121.5417 122.7924 115.6655 125.8293 105.9653 128.2043 119.7431 120.3483 119.8998 119.729 120.266 119.9998 119.2027 119.2632 121.5332 119.0174 121.052 119.9304 119.0237 120.9856 119.9898 105.8334 126.7086 127.4581 109.8929 122.0775 128.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 22 5 5 22 22 4 4 2 2 3 3 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 4 4 8 8 7 7 17 17 7 7 18 18 6 6 14 14 6 6 13 13 9 9 21 21 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 5 5 9 9 9 9 16 16 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 8 15 8 15 15 23 13 14 13 14 1 9 1 9 13 17 13 17 14 18 14 18 4 15 4 15 16 21 16 21 12 19 12 19 12 20 12 20 10 19 10 19 11 20 11 20 5 23 5 23 0.1045 179.4938 179.634 -0.0142 0.287 -179.3612 -0.1546 179.8973 -0.5819 179.7407 179.6433 -0.0342 -110.2421 69.963 68.1437 -111.6512 178.5707 -0.3446 0.2127 -178.7026 -178.879 0.2957 -0.5129 178.6617 -174.9854 4.5841 4.8066 -175.6238 -0.0784 179.9189 -179.7154 0.2819 0.3588 -179.4962 179.279 -0.576 0.2315 179.8953 -178.9453 0.7185 179.6853 -0.458 -0.6448 179.2119 -179.9824 0.3504 0.348 -179.3192 0.1457 -179.91 -179.8515 0.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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= 6105 NPrTT= 32235 LenC2= 5438 LenP2D= 18636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.33D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00555 0.01354 0.01611 0.01654 0.01726 0.01845 0.01877 0.01928 0.01978 0.02066 0.02087 0.02096 0.02104 0.02111 0.02125 0.02699 0.03698 0.04573 0.09133 0.15352 0.15805 0.15905 0.15968 0.16000 0.16022 0.16061 0.19758 0.21951 0.22421 0.23069 0.23571 0.24702 0.24943 0.24987 0.25001 0.25129 0.26810 0.30016 0.31806 0.34028 0.34055 0.34421 0.34471 0.34976 0.36134 0.36634 0.37151 0.38895 0.40994 0.41824 0.42582 0.44417 0.45278 0.45568 0.45786 0.46110 0.47443 0.48992 0.51233 0.73703 0.95884 0.99718 RFO step: Lambda=-1.15103657D-06. 1 2 3 0.00297191 0.00000513 0.00000000 0.00000349 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D45 D46 D47 D48 D49 D50 D51 D52 2.40091 2.43863 2.43736 2.60245 2.64132 1.92622 2.60213 2.81228 2.85421 2.68724 2.68483 2.78794 2.67048 2.66227 2.06938 2.65656 2.06794 2.66568 2.67011 2.06570 2.06547 2.68381 2.05403 2.05552 1.97541 2.07161 2.23290 1.81345 2.17036 2.05635 2.05648 2.13680 2.05770 2.08684 2.09173 2.10369 2.08774 2.19529 1.83898 2.24763 2.10210 2.09923 2.08047 2.10566 2.06843 2.10906 2.07255 2.07629 2.13429 2.06931 2.12803 2.08582 2.06777 2.12917 2.08624 1.84547 2.19103 2.24667 1.95126 2.07643 2.25548 0.01431 3.07604 3.08734 -0.00386 0.03460 -3.05661 -0.01950 3.12759 -0.01099 -3.14118 3.13069 0.00050 -2.54633 0.60240 0.52969 -2.60477 3.09017 0.00564 0.01522 -3.06932 -3.10645 0.02660 -0.02849 3.10456 -2.80778 0.27147 0.32662 -2.87731 -0.00807 3.13812 -3.09722 0.04896 0.00898 -3.12422 3.09413 -0.03908 0.01690 -3.12918 -3.11594 0.02115 3.13236 -0.01742 -0.02104 3.11237 3.13791 0.00070 0.00815 -3.12906 0.01774 -3.13007 -3.12864 0.00674 -0.00008 -0.00006 -0.00006 0.00017 -0.00001 -0.00001 0.00004 0.00026 0.00000 0.00003 -0.00003 0.00007 0.00008 0.00010 -0.00002 0.00007 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 -0.00001 0.00001 -0.00014 0.00007 0.00006 0.00010 -0.00008 0.00004 0.00004 0.00006 -0.00005 -0.00002 -0.00006 -0.00007 0.00014 -0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00005 -0.00006 0.00005 0.00001 0.00008 -0.00001 -0.00010 -0.00017 0.00001 -0.00006 0.00004 -0.00003 -0.00007 -0.00007 0.00007 0.00007 0.00001 0.00005 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00004 0.00005 0.00018 0.00007 0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00007 -0.00003 0.00005 0.00013 0.00012 0.00011 -0.00012 0.00005 -0.00002 0.00016 -0.00045 -0.00007 -0.00002 -0.00004 -0.00034 0.00008 -0.00009 -0.00005 -0.00001 -0.00002 0.00026 0.00016 0.00000 0.00001 -0.00009 0.00000 -0.00001 -0.00023 -0.00003 0.00014 0.00026 -0.00065 0.00030 0.00034 0.00038 -0.00032 -0.00007 -0.00039 -0.00015 0.00053 0.00038 0.00012 -0.00046 -0.00002 0.00006 -0.00005 0.00002 -0.00001 -0.00002 0.00025 0.00027 -0.00053 0.00032 -0.00012 -0.00020 0.00026 -0.00010 -0.00016 0.00004 -0.00017 0.00013 -0.00018 0.00014 0.00005 0.00128 -0.00016 -0.00177 -0.00235 -0.00017 -0.00075 0.00034 -0.00034 -0.00027 -0.00017 0.00034 0.00044 -0.00127 -0.00042 -0.00151 -0.00065 -0.00015 0.00010 0.00010 0.00035 -0.00004 0.00001 -0.00025 -0.00020 0.00089 0.00163 0.00003 0.00077 0.00236 0.00117 0.00173 0.00054 0.00007 0.00001 -0.00017 -0.00023 0.00023 0.00012 0.00018 0.00007 0.00001 0.00008 -0.00009 -0.00002 -0.00016 -0.00006 -0.00007 0.00004 -0.00175 -0.00099 -0.00051 0.00025 -0.00030 -0.00029 -0.00028 0.00038 -0.00009 0.00003 -0.00022 0.00125 0.00014 0.00007 0.00004 0.00072 -0.00005 0.00029 0.00004 0.00012 0.00003 -0.00045 -0.00028 -0.00007 -0.00008 0.00009 -0.00001 0.00004 -0.00001 0.00016 -0.00021 -0.00011 0.00095 -0.00044 -0.00051 -0.00052 0.00045 0.00008 0.00055 0.00011 -0.00067 -0.00076 0.00003 0.00083 0.00004 -0.00014 0.00012 0.00001 -0.00011 0.00010 -0.00040 -0.00050 0.00090 -0.00055 0.00021 0.00034 -0.00047 0.00022 0.00025 -0.00002 0.00042 -0.00039 0.00013 -0.00004 -0.00008 0.00078 0.00007 0.00001 -0.00189 0.00078 -0.00112 0.00067 -0.00034 0.00017 -0.00002 -0.00028 -0.00047 0.00364 0.00469 0.00389 0.00494 0.00003 -0.00017 -0.00025 -0.00045 0.00027 0.00011 0.00049 0.00033 -0.00083 0.00148 -0.00189 0.00042 0.00213 0.00053 0.00022 -0.00139 -0.00004 0.00002 0.00015 0.00021 -0.00044 -0.00027 -0.00027 -0.00010 -0.00010 -0.00016 0.00008 0.00002 0.00034 0.00017 0.00016 -0.00001 -0.00181 -0.00067 -0.00013 0.00101 -0.00016 -0.00017 -0.00016 0.00025 -0.00004 0.00001 -0.00006 0.00080 0.00007 0.00005 0.00000 0.00038 0.00003 0.00020 -0.00001 0.00010 0.00001 -0.00019 -0.00011 -0.00007 -0.00007 0.00000 -0.00001 0.00003 -0.00024 0.00013 -0.00006 0.00015 0.00030 -0.00014 -0.00017 -0.00014 0.00013 0.00001 0.00017 -0.00004 -0.00014 -0.00038 0.00014 0.00036 0.00002 -0.00008 0.00006 0.00003 -0.00011 0.00008 -0.00015 -0.00022 0.00037 -0.00023 0.00009 0.00014 -0.00020 0.00012 0.00008 0.00002 0.00025 -0.00026 -0.00005 0.00009 -0.00003 0.00206 -0.00009 -0.00177 -0.00424 0.00061 -0.00187 0.00101 -0.00068 -0.00010 -0.00019 0.00006 -0.00003 0.00237 0.00427 0.00238 0.00429 -0.00012 -0.00008 -0.00015 -0.00010 0.00022 0.00012 0.00023 0.00013 0.00006 0.00311 -0.00186 0.00119 0.00450 0.00170 0.00195 -0.00085 0.00003 0.00003 -0.00002 -0.00002 -0.00020 -0.00014 -0.00010 -0.00004 -0.00009 -0.00009 0.00000 0.00000 0.00018 0.00012 0.00009 0.00003 -0.00356 -0.00165 -0.00064 0.00126 2.40075 2.43846 2.43720 2.60271 2.64128 1.92622 2.60206 2.81308 2.85428 2.68729 2.68483 2.78832 2.67052 2.66247 2.06937 2.65666 2.06795 2.66549 2.66999 2.06563 2.06541 2.68381 2.05402 2.05556 1.97517 2.07173 2.23284 1.81360 2.17066 2.05621 2.05631 2.13666 2.05783 2.08685 2.09190 2.10365 2.08760 2.19491 1.83913 2.24800 2.10211 2.09914 2.08054 2.10569 2.06832 2.10914 2.07240 2.07607 2.13466 2.06908 2.12812 2.08596 2.06756 2.12929 2.08632 1.84549 2.19128 2.24641 1.95120 2.07653 2.25545 0.01636 3.07595 3.08558 -0.00811 0.03521 -3.05848 -0.01850 3.12692 -0.01109 -3.14137 3.13075 0.00048 -2.54396 0.60667 0.53207 -2.60048 3.09005 0.00556 0.01507 -3.06942 -3.10623 0.02672 -0.02826 3.10469 -2.80772 0.27458 0.32476 -2.87612 -0.00357 3.13982 -3.09528 0.04811 0.00901 -3.12420 3.09411 -0.03910 0.01670 -3.12932 -3.11604 0.02112 3.13227 -0.01750 -0.02104 3.11237 3.13809 0.00082 0.00824 -3.12903 0.01419 -3.13172 -3.12928 0.00800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000061 0.009791 0.002972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.232465e-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 1 2 3 4 4 4 5 6 7 7 7 8 9 10 10 11 11 12 12 13 14 15 15 16 8 6 6 5 9 22 16 12 8 10 11 9 15 13 17 14 18 13 14 19 20 16 21 23 1.2705 1.2905 1.2898 1.3772 1.3977 1.0193 1.377 1.4882 1.5104 1.422 1.4208 1.4753 1.4132 1.4088 1.0951 1.4058 1.0943 1.4106 1.413 1.0931 1.093 1.4202 1.0869 1.0877 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 4 2 2 3 8 8 10 1 1 7 4 4 8 7 7 13 7 7 14 6 6 13 10 10 12 11 11 12 9 9 16 5 5 15 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 22 22 16 3 12 12 10 11 11 7 9 9 8 15 15 13 17 17 14 18 18 13 14 14 12 19 19 12 20 20 16 21 21 15 23 23 113.1828 118.6942 127.936 103.9028 124.3525 117.8201 117.8274 122.4294 117.8978 119.5671 119.8475 120.5324 119.6188 125.781 105.366 128.78 120.4412 120.2769 119.2024 120.6457 118.5124 120.84 118.7481 118.9626 122.2859 118.5625 121.9272 119.5086 118.4743 121.9924 119.5329 105.7377 125.537 128.7247 111.7988 118.9709 129.2294 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 22 5 5 22 22 4 4 2 2 3 3 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 4 4 8 8 7 7 17 17 7 7 18 18 6 6 14 14 6 6 13 13 9 9 21 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 5 5 9 9 9 9 16 16 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 8 15 8 15 15 23 13 14 13 14 1 9 1 9 13 17 13 17 14 18 14 18 4 15 4 15 16 21 16 21 12 19 12 19 12 20 12 20 10 19 10 19 11 20 11 20 5 23 5 0.8197 176.244 176.8918 -0.2213 1.9822 -175.1309 -1.1175 179.198 -0.6298 -179.9763 179.3754 0.0289 -145.8938 34.515 30.3489 -149.2423 177.054 0.3231 0.8719 -175.859 -177.9864 1.5241 -1.6324 177.878 -160.8742 15.5541 18.7141 -164.8576 -0.4622 179.8009 -177.4577 2.8053 0.5147 -179.0048 177.2805 -2.239 0.9685 -179.2889 -178.5305 1.2121 179.4707 -0.9979 -1.2056 178.3258 179.7892 0.0402 0.4669 -179.2821 1.0165 -179.3397 -179.2578 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 0 210.12529999999992 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3.130482 2.390246 4.672517 4.184640 5.803281 4.258933 0.000000 5.279251 10.041873 10.678078 3.198561 2.128434 9.733128 5.869411 4.747772 3.325539 6.033738 7.110640 8.347396 7.358819 8.265615 2.270271 1.087737 5.349301 7.291861 7.772003 9.229958 2.788106 4.106210 0.000000 1.4328056 0.2410849 0.2129347 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= 169 169 169 169 169 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 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= 6105 NPrTT= 32235 LenC2= 5396 LenP2D= 18448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.31D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -773.745946773551 -773.093498065937 0.652448707614 -771.584524069555 1.508973996382 -773.894689429325 -2.310165359770 -774.078037512308 -0.183348082983 -774.098385784328 -0.020348272020 -774.103040931153 -0.004655146825 -774.104011158002 -0.000970226849 -774.104590310098 -0.000579152095 -774.104701339108 -0.000111029010 -774.104771826564 -0.000070487456 -774.104822000909 -0.000050174345 -774.104827255657 -0.000005254748 -774.104796551436 0.000030704221 -774.104795653242 0.000000898194 -774.104796992795 -0.000001339553 -774.104796980703 0.000000012092 -774.104796993429 -0.000000012727 -774.104797010066 -0.000000016637 -774.104797010219 -0.000000000152 -774.104797010241 -0.000000000023 -774.104797010239 0.000000000003 -774.104797010 22 7.716345407911e+02 -3.790825189227e+03 1.253566325552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14256565e+00 -1.22647231e-01 -1.00170239e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.020224521 0.080195877 0.020924391 0.032031509 -0.022799532 -0.088452957 0.050078234 -0.002190353 0.082853109 -0.002140862 0.027552679 0.004061402 -0.016409306 -0.030461131 -0.005881016 -0.067956606 0.020527565 0.004534493 -0.011654173 0.002488328 0.001593630 0.017549297 -0.074214367 -0.018493232 0.002113891 0.001185383 -0.001188370 -0.002987009 -0.002093382 -0.007562771 0.001164464 0.003209158 0.009025271 -0.008151964 0.002681079 -0.000134342 0.009953228 -0.004150161 -0.011943503 0.010225670 -0.001366659 0.011058759 -0.003122301 -0.008760899 -0.001480942 0.013381389 0.010974991 0.002751233 -0.001202776 -0.000134026 -0.001450648 -0.000838308 0.000311498 0.000572055 0.000361457 0.000308293 0.002405184 -0.000236283 -0.000558331 -0.002532140 -0.002910371 0.008739154 0.001356781 0.005062279 -0.005738655 -0.000725602 -0.004086936 -0.005706507 -0.001290783 0.088452957 0.024299388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.128433945853 -774.128469943417 -0.000035997564 -774.128465821299 0.000004122118 -774.128470806604 -0.000004985306 -774.128470812463 -0.000000005859 -774.128470908867 -0.000000096404 -774.128470942716 -0.000000033849 -774.128470944658 -0.000000001942 -774.128470944763 -0.000000000105 -774.128470944801 -0.000000000038 -774.128470944788 0.000000000013 -774.128470945 11 7.706965216507e+02 -3.760149293393e+03 1.238904734067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817768 -18.817552 -18.782598 -14.228103 -14.104446 -14.058443 -10.025983 -9.999851 -9.978054 -9.968331 -9.962175 -9.961775 -9.959738 -9.955548 -9.949889 -9.934947 -1.127175 -0.995794 -0.975845 -0.972237 -0.841372 -0.788172 -0.765653 -0.748672 -0.730500 -0.681386 -0.618077 -0.602246 -0.582612 -0.565129 -0.557884 -0.525390 -0.499175 -0.485831 -0.473667 -0.444789 -0.443595 -0.441178 -0.427845 -0.425070 -0.420094 -0.402876 -0.399043 -0.382762 -0.373486 -0.358913 -0.349083 -0.287367 -0.282050 -0.278048 -0.273116 -0.270929 -0.264376 -0.255200 -0.254148 -0.233325 -0.161074 -0.123784 -0.089062 -0.069653 -0.028684 0.016871 0.032003 0.040504 0.065349 0.080501 0.101256 0.108077 0.111156 0.119174 0.121031 0.124663 0.133666 0.140698 0.153027 0.167695 0.169891 0.185687 0.200404 0.215384 0.227879 0.237721 0.249710 0.251573 0.260501 0.282652 0.290872 0.295817 0.301609 0.305623 0.317549 0.326856 0.330054 0.332992 0.338740 0.348285 0.351786 0.357036 0.370284 0.376340 0.384257 0.399469 0.405130 0.426241 0.431263 0.437330 0.443261 0.452059 0.468619 0.480123 0.488628 0.503440 0.519455 0.525358 0.528521 0.541664 0.564666 0.578066 0.591867 0.595405 0.606456 0.631881 0.643567 0.659215 0.664918 0.689622 0.708255 0.722774 0.756254 0.771792 0.784069 0.824756 0.828650 0.840677 0.857069 0.873607 0.882439 0.896296 0.909386 0.942617 0.993441 1.006912 1.012064 1.032401 1.061838 1.091361 1.118953 1.169268 1.204795 1.240385 1.329223 1.339992 1.355920 1.425144 1.463264 1.528815 1.647909 1.726246 22.214929 22.412211 22.472436 22.512657 22.526210 22.573507 22.619324 22.669785 22.681520 22.728910 31.323645 31.383554 31.473837 41.431410 41.518124 41.536879 29.116697 29.116789 29.117075 22.046786 22.044589 22.049200 15.955139 15.954661 15.953896 15.953598 15.954129 15.954239 15.954053 15.954230 15.954948 15.954443 2.499867 1.947176 2.586537 2.819632 1.582167 1.926694 1.887661 1.775674 1.646423 1.956241 1.890125 1.552316 1.621897 1.696767 1.612863 1.551582 2.173892 1.707438 1.852047 2.071291 1.349655 1.667230 1.294056 1.387899 1.346747 1.708884 1.402686 1.688736 1.646835 1.491998 1.503016 2.076254 1.486791 1.538262 2.368544 1.955863 1.453205 2.580217 1.640378 2.368245 2.321060 2.168752 1.427838 1.874451 1.860609 1.848970 1.760363 2.342323 1.890086 2.026959 1.953268 1.491549 1.477989 1.494863 1.268090 1.512589 1.785281 1.818614 2.285024 1.851102 1.290161 2.021827 1.722306 1.889718 1.982666 1.763705 1.508687 2.059491 1.462391 1.350195 2.011261 1.403479 1.587934 1.599025 1.842925 1.511141 1.743697 1.608783 1.675455 1.823420 1.684739 1.761831 2.282659 2.019482 2.168034 1.755847 2.113445 1.797210 1.986346 2.032620 2.071225 1.774483 2.806450 2.819139 2.110005 2.283967 2.050979 2.588315 2.031922 2.359481 2.074636 3.428356 2.573787 2.449856 2.139980 2.582934 2.282523 2.573869 2.465951 2.459715 2.418530 2.277361 2.237430 2.482473 2.553002 2.235387 2.470763 2.637351 2.556813 2.770642 2.788509 2.579016 2.863149 2.834108 2.930339 3.017990 3.048966 2.901408 2.921790 2.940699 2.737624 2.569357 2.853353 2.972948 2.820364 3.430463 3.854209 3.057298 3.730570 4.815095 5.160695 5.361994 57.414011 57.409437 57.409376 57.408117 57.407252 57.400917 57.387762 57.397676 57.386905 57.382777 80.066893 80.096885 80.046108 105.851750 105.843818 105.838691 7.706965216507D+02 PT1660.300S 2018-04-22T11:07:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N C C C C C C C C C C H H H H H H H -0.140025 -0.177928 -0.176727 -0.401631 -0.005054 0.041503 0.289111 0.029159 0.247965 -0.354092 -0.343639 0.339934 -0.354127 -0.351536 -0.354000 -0.328871 0.270016 0.268750 0.290350 0.289994 0.287539 0.358506 0.274800 0.00000 -14.05844 -10.02598 -9.99985 -9.97805 -9.96833 -9.96218 -9.96178 -9.95974 -9.95555 -9.94989 -9.93495 -1.12718 -0.99579 -0.97584 -0.97224 -0.84137 -0.78817 -0.76565 -0.74867 -0.73050 -0.68139 -0.61808 -0.60225 -0.58261 -0.56513 -0.55788 -0.52539 -0.49918 -0.48583 -0.47367 -0.44479 -0.44360 -0.44118 -0.42785 -0.42507 -0.42009 -0.40288 -0.39904 -0.38276 -0.37349 -0.35891 -0.34908 -0.28737 -0.28205 -0.27805 -0.27312 -0.27093 -0.26438 -0.25520 -0.25415 -0.23332 -0.16107 -0.12378 -0.08906 -0.06965 -0.02868 0.01687 0.03200 0.04050 0.06535 0.08050 0.10126 0.10808 0.11116 0.11917 0.12103 0.12466 0.13367 0.14070 0.15303 0.16769 0.16989 0.18569 0.20040 0.21538 0.22788 0.23772 0.24971 0.25157 0.26050 0.28265 0.29087 0.29582 0.30161 0.30562 0.31755 0.32686 0.33005 0.33299 0.33874 0.34829 0.35179 0.35704 0.37028 0.37634 0.38426 0.39947 0.40513 0.42624 0.43126 0.43733 0.44326 0.45206 0.46862 0.48012 0.48863 0.50344 0.51946 0.52536 0.52852 0.54166 0.56467 0.57807 0.59187 0.59541 0.60646 0.63188 0.64357 0.65921 0.66492 0.68962 0.70825 0.72277 0.75625 0.77179 0.78407 0.82476 0.82865 0.84068 0.85707 0.87361 0.88244 0.89630 0.90939 0.94262 0.99344 1.00691 1.01206 1.03240 1.06184 1.09136 1.11895 1.16927 1.20480 1.24038 1.32922 1.33999 1.35592 1.42514 1.46326 1.52882 1.64791 1.72625 22.21493 22.41221 22.47244 22.51266 22.52621 22.57351 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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13257 0.85911 0.97917 0.87554 1.33663 1.02845 0.98801 0.43480 0.25880 0.30410 1.13277 0.85881 0.99255 0.93091 1.33751 1.00830 0.93766 0.43202 0.33674 0.23090 1.13277 0.85881 0.99283 0.93122 1.17414 1.06465 1.04420 0.34273 0.36661 0.28752 1.15926 0.83097 0.83812 0.75462 0.98017 0.99593 1.09627 0.19570 0.20332 0.38255 1.16012 0.83002 0.91840 0.80633 0.80682 1.09764 0.89797 -0.03394 0.25540 0.27140 1.15967 0.83046 0.89553 0.64423 1.00151 0.96020 0.94613 0.17454 0.27329 0.08560 1.17440 0.81386 0.75796 0.45951 0.90789 0.78512 0.89837 -0.08529 0.16433 -0.19820 1.17454 0.81376 0.78536 0.36797 0.92331 0.81200 0.76010 0.06171 0.09598 0.15582 1.17435 0.81399 0.76084 0.37994 0.93712 0.80627 0.84896 -0.09163 -0.07964 0.17944 1.17438 0.81400 0.75074 0.58063 0.93005 0.77319 0.91135 0.10810 0.21640 0.10965 1.17440 0.81399 0.75521 0.57887 0.91092 0.76956 0.92486 0.03611 0.19777 0.17694 1.17443 0.81397 0.77130 0.37106 0.78061 0.84440 0.93827 -0.07129 0.15609 -0.16076 1.17438 0.81403 0.75523 0.56708 0.91623 0.77305 0.92504 0.08469 0.20458 0.14750 1.17438 0.81402 0.75559 0.57300 0.94642 0.76512 0.90253 0.12879 0.18732 0.10596 1.17436 0.81414 0.75465 0.54095 0.88667 0.93409 0.80563 0.06811 0.16282 0.20571 1.17441 0.81422 0.77289 0.48784 0.93262 0.84332 0.81922 0.13931 0.10480 0.22833 0.51328 0.20098 0.50852 0.20729 0.50533 0.20093 0.50526 0.20096 0.50677 0.20947 0.48761 0.15206 0.51116 0.21894 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N C C C C C C C C C C H H H H H H H -0.197175 -0.198169 -0.195487 -0.436918 -0.010159 0.028847 0.322050 0.049447 0.270368 -0.368496 -0.338635 0.381929 -0.361831 -0.353142 -0.347105 -0.316958 0.285744 0.284193 0.293734 0.293778 0.283760 0.360330 0.269897 0.00000 -1.13640898e+00 -1.63809690e-01 -1.19840380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8885 -0.4164 -0.3046 2.9342 -112.2110 -97.9903 -90.9105 1.4722 5.2017 -3.5177 -11.8404 2.3803 9.4601 1.4722 5.2017 -3.5177 -193.6244 0.2939 0.3928 26.6284 40.5444 2.7324 13.3027 3.4898 -2.6788 9.8813 -5422.5939 -565.9333 -494.9672 -41.9807 30.4101 -84.6600 -198.8849 -36.7686 -160.4743 -997.6544 -997.9230 -189.9788 -104.7965 -15.7391 1.6415 0 -774.1284709 4.919E-9 1.15E-4 -8.8030613,1.7696945,7.0333668,1.0945555,3.8673357,-2.6153119 C01 [X(C10H7N3O3)] -1.136409 -0.1638097 -0.1198404 @ 0.000012044 -0.000085717 -0.000009415 0.000024048 -0.000024903 0.000091369 -0.000004317 -0.000085042 -0.000046529 0.000382563 0.000070349 -0.000206965 -0.000124704 0.000026898 0.000061568 0.000240717 0.000114026 -0.000099896 -0.000020416 0.000046649 0.000058766 0.000085703 0.000058861 -0.000020154 -0.000234467 -0.000212451 0.000380372 -0.000068212 0.000005353 -0.000019687 -0.000063640 -0.000027009 -0.000001210 -0.000265295 0.000009863 0.000037841 0.000116071 -0.000024679 -0.000054221 0.000092705 -0.000000872 0.000035229 0.000057084 0.000134554 -0.000352429 -0.000152279 -0.000051922 0.000201566 0.000010951 0.000022334 0.000017141 -0.000026670 -0.000007685 -0.000006996 -0.000011534 0.000020753 0.000034275 -0.000014970 -0.000012007 -0.000032789 -0.000020330 -0.000012396 -0.000039662 0.000000443 0.000019250 -0.000027937 -0.000015497 0.000015792 -0.000000240 210.12529999999992 AuxInfo=1/0/N:10,11,13,14,15,16,7,12,9,8,5,4,6,1,2,3/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:23O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s3;;s1s7;s4s8;s7;s7;s6;s10s12;s11s12;s9;s5s15;s10;s11;s13;s14;s15;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000296612 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:10,11,13,14,15,16,7,12,9,8,5,4,6,1,2,3/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:23O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s3;;s1s7;s4s8;s7;s7;s6;s10s12;s11s12;s9;s5s15;s10;s11;s13;s14;s15;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18427.inp" -scrdir="/scratch/" chk=000296612-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 000296612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000406 0.000115 0.014847 0.004827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.560093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.4195470217 174 412 174 56 56 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 0 210.12529999999992 AuxInfo=1/0/N:10,11,13,14,15,16,7,12,9,8,5,4,6,1,2,3/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:23O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s3;;s1s7;s4s8;s7;s7;s6;s10s12;s11s12;s9;s5s15;s10;s11;s13;s14;s15;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.330384 0.000000 7.008629 2.281957 0.000000 3.668785 6.963591 7.549741 0.000000 4.679550 8.146953 8.870907 1.377159 0.000000 6.487268 1.290470 1.289798 6.610337 7.893349 0.000000 2.409469 5.024620 5.026135 3.070040 4.427745 4.291967 0.000000 1.270508 6.513353 6.493995 2.557644 3.730259 5.800675 1.510381 0.000000 2.386466 7.225064 7.532919 1.397727 2.316407 6.698324 2.580766 1.475312 0.000000 3.644994 4.178655 4.804388 3.091579 4.370653 3.781798 1.422026 2.570402 3.092131 0.000000 2.878320 4.803301 4.181064 4.323893 5.687147 3.781787 1.420754 2.511552 3.797916 2.456533 0.000000 5.032349 2.381721 2.381251 5.259175 6.584152 1.488195 2.803781 4.312618 5.239731 2.423823 2.422129 0.000000 4.812889 2.770579 3.649343 4.333420 5.575636 2.494773 2.457020 3.856267 4.479794 1.408815 2.837007 1.410616 0.000000 4.258587 3.653979 2.776141 5.283250 6.658121 2.499531 2.455793 3.815750 4.992795 2.839357 1.405788 1.412958 2.472962 0.000000 3.020531 8.580880 8.920690 2.235500 2.316358 8.083908 3.922106 2.604838 1.413160 4.414416 5.084615 6.622605 5.817923 6.341758 0.000000 4.347743 9.022592 9.600223 2.168858 1.376987 8.672371 4.788101 3.707288 2.258925 4.984789 6.032946 7.275033 6.322330 7.178249 1.420210 0.000000 3.958890 4.829777 5.770083 2.642439 3.733144 4.657646 2.188964 2.803488 2.834176 1.095068 3.450980 3.415564 2.165487 3.933421 3.985111 4.364625 0.000000 2.582322 5.783342 4.857115 4.779203 6.079418 4.675355 2.168029 2.676152 4.046122 3.438962 1.094305 3.424979 3.930786 2.179680 5.177705 6.250071 4.343551 0.000000 5.774089 2.421746 3.968362 4.842893 5.946651 2.688207 3.459509 4.758389 5.180340 2.192831 3.929509 2.168818 1.093122 3.451658 6.450639 6.791975 2.521606 5.023267 0.000000 4.954925 3.975914 2.431134 6.278075 7.649165 2.695330 3.458098 4.701225 5.944451 3.931928 2.190667 2.171085 3.451460 1.093002 7.263928 8.145227 5.025832 2.545964 4.334296 0.000000 2.944174 9.256029 9.454986 3.288863 3.367780 8.686749 4.435011 2.981223 2.228013 5.091885 5.467278 7.207127 6.495763 6.794431 1.086947 2.264918 4.737117 5.396922 7.183945 7.653682 0.000000 4.128310 6.205889 6.865648 1.019311 2.069673 5.906716 2.922034 2.913794 2.178168 2.701093 4.070313 4.647744 3.731370 4.814910 3.231189 3.130482 2.390245 4.672518 4.184640 5.803282 4.258932 0.000000 5.279251 10.041873 10.678077 3.198561 2.128433 9.733128 5.869410 4.747771 3.325539 6.033737 7.110639 8.347396 7.358819 8.265614 2.270271 1.087736 5.349301 7.291861 7.772002 9.229957 2.788105 4.106210 0.000000 C10H7N3O3 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 0 210.12529999999992 AuxInfo=1/0/N:10,11,13,14,15,16,7,12,9,8,5,4,6,1,2,3/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1/rA:23O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s3;;s1s7;s4s8;s7;s7;s6;s10s12;s11s12;s9;s5s15;s10;s11;s13;s14;s15;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4328056 0.2410849 0.2129347 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= 6105 NPrTT= 32235 LenC2= 5396 LenP2D= 18448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.31D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -773.746026968561 -773.738192911657 0.007834056905 -771.498868255365 2.239324656292 -773.849535208876 -2.350666953511 -774.056394033848 -0.206858824972 -773.730696108168 0.325697925681 -774.052028133152 -0.321332024985 -774.001805661416 0.050222471736 -774.123190145715 -0.121384484298 -774.128119685016 -0.004929539301 -774.128385098970 -0.000265413954 -774.128420835692 -0.000035736722 -774.128425523807 -0.000004688115 -774.128462903206 -0.000037379400 -774.128427770593 0.000035132613 -774.128464147265 -0.000036376672 -774.128466109473 -0.000001962207 -774.128466358517 -0.000000249044 -774.128466415231 -0.000000056714 -774.128466425612 -0.000000010381 -774.128466426111 -0.000000000498 -774.128466426235 -0.000000000125 -774.128466426234 0.000000000001 -774.128466426 23 7.706965821751e+02 -3.760149334953e+03 1.238904739330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 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= 9.18D-15 1.39D-09 XBig12= 5.89D+02 1.59D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.18D-15 1.39D-09 XBig12= 4.40D+02 3.32D+00. 69 vectors produced by pass 2 Test12= 9.18D-15 1.39D-09 XBig12= 1.28D+00 1.36D-01. 69 vectors produced by pass 3 Test12= 9.18D-15 1.39D-09 XBig12= 1.55D-03 4.44D-03. 65 vectors produced by pass 4 Test12= 9.18D-15 1.39D-09 XBig12= 2.83D-07 7.03D-05. 18 vectors produced by pass 5 Test12= 9.18D-15 1.39D-09 XBig12= 3.08D-11 9.53D-07. 3 vectors produced by pass 6 Test12= 9.18D-15 1.39D-09 XBig12= 8.85D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 362 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.627 4.173 141.543 9.147 6.220 67.754 415.118 15.106 405.935 31.517 27.991 128.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1109.900S 2018-04-22T11:12:19.000+02:00 -18.81777 -18.81755 -18.78259 -14.22810 -14.10445 -14.05845 -10.02598 -9.99984 -9.97807 -9.96832 -9.96217 -9.96177 -9.95973 -9.95554 -9.94990 -9.93496 -1.12717 -0.99580 -0.97584 -0.97223 -0.84137 -0.78817 -0.76565 -0.74868 -0.73050 -0.68138 -0.61808 -0.60224 -0.58262 -0.56513 -0.55789 -0.52539 -0.49917 -0.48583 -0.47366 -0.44479 -0.44359 -0.44118 -0.42785 -0.42507 -0.42010 -0.40288 -0.39904 -0.38276 -0.37349 -0.35891 -0.34908 -0.28736 -0.28205 -0.27805 -0.27312 -0.27093 -0.26438 -0.25520 -0.25415 -0.23332 -0.16107 -0.12378 -0.08906 -0.06965 -0.02868 0.01687 0.03200 0.04050 0.06535 0.08050 0.10125 0.10806 0.11115 0.11918 0.12103 0.12467 0.13368 0.14070 0.15303 0.16769 0.16990 0.18565 0.20039 0.21538 0.22789 0.23770 0.24968 0.25158 0.26047 0.28264 0.29088 0.29585 0.30165 0.30565 0.31756 0.32687 0.33002 0.33300 0.33870 0.34832 0.35181 0.35703 0.37030 0.37635 0.38426 0.39947 0.40514 0.42626 0.43123 0.43733 0.44325 0.45205 0.46863 0.48012 0.48862 0.50343 0.51943 0.52536 0.52851 0.54167 0.56468 0.57807 0.59187 0.59544 0.60648 0.63191 0.64356 0.65921 0.66492 0.68963 0.70826 0.72277 0.75629 0.77180 0.78407 0.82476 0.82862 0.84067 0.85705 0.87359 0.88243 0.89626 0.90936 0.94260 0.99347 1.00693 1.01207 1.03243 1.06177 1.09130 1.11895 1.16928 1.20480 1.24037 1.32925 1.33999 1.35595 1.42516 1.46322 1.52882 1.64788 1.72625 22.21493 22.41221 22.47243 22.51266 22.52621 22.57351 22.61933 22.66979 22.68151 22.72892 31.32366 31.38355 31.47383 41.43141 41.51813 41.53688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N C C C C C C C C C C H H H H H H H -0.197144 -0.198189 -0.195497 -0.436838 -0.010162 0.028820 0.322191 0.049283 0.270359 -0.368610 -0.338656 0.382049 -0.361854 -0.353208 -0.347058 -0.316948 0.285772 0.284202 0.293743 0.293778 0.283764 0.360320 0.269883 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 O O O N N N C C C C C C C C C C -0.197144 -0.198189 -0.195497 -0.076518 -0.010162 0.028820 0.322191 0.049283 0.270359 -0.082838 -0.054454 0.382049 -0.068111 -0.059431 -0.063294 -0.047066 0.00000 -1.14072809e+00 -1.73415166e-01 3.48084684e-02 2.31626637e+02 4.17253910e+00 1.41542633e+02 9.14664836e+00 6.22048120e+00 6.77544855e+01 -8.7204 -5.9780 -1.4538 -0.0004 0.0005 0.0007 37.6484 54.8954 62.4044 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 37.6044 54.8886 62.4042 79.2165 119.6729 167.7249 183.0597 249.2988 254.4341 274.3702 370.8799 411.2558 455.3755 458.8713 500.1941 564.5441 610.4218 617.6570 623.9653 660.5870 682.8632 688.3824 715.6180 772.0121 785.4112 825.9194 864.6730 873.9219 887.6673 898.3240 900.8092 996.8875 1001.6697 1003.9555 1010.3859 1039.7968 1081.3343 1090.6525 1111.7076 1177.6391 1182.4103 1216.9175 1221.2652 1267.5179 1298.0759 1318.9186 1366.3790 1387.0962 1398.9760 1406.6546 1413.6766 1473.2893 1532.6948 1543.9688 1591.9529 1606.5232 3148.6348 3164.0702 3183.4456 3187.6216 3234.7394 3257.0377 3595.3445 7.0597 8.8512 5.3142 5.6559 7.2666 8.2886 7.8019 6.1479 9.1685 6.6104 7.3505 2.9161 6.1141 5.4695 8.2792 6.7562 5.5526 3.1825 6.6737 2.7248 1.9479 5.3109 3.9447 4.1014 9.1479 1.2941 1.2425 3.1340 2.0954 4.4967 1.6473 1.3776 2.1020 2.1998 2.1805 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