Gaussian 09 GINC-KIMIK2031 CBGUSER 000257290 EM64L-G09RevD.01 16-Feb-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 216.1099999999999 0 1 AuxInfo=1/0/N:13,10,16,14,11,12,15,9,8,6,7,5,3,1,2,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNNNCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s1s6s9;s2s7s9;s10;s3s5;s4s6s7;s8s14;s10;s10;s5;s13;s13;s13;s6;s7;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1986.inp" -scrdir="/scratch/" chk=000257290.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 000257290 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 16 16 11 12 14 15 9 14 19 11 15 23 12 15 24 16 27 28 10 11 12 13 17 18 20 21 22 16 25 26 1.2082 1.2087 1.2203 1.21 1.471 1.3975 1.0252 1.4192 1.4204 1.035 1.4148 1.4223 1.0347 1.4861 1.0165 1.0181 1.5523 1.5512 1.5566 1.5212 1.1145 1.1109 1.0965 1.1031 1.0975 1.5267 1.1179 1.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 9 9 14 11 11 15 12 12 15 16 16 27 5 5 5 10 10 11 9 9 9 13 13 17 1 1 6 2 2 7 10 10 10 20 20 21 3 3 5 4 4 6 8 8 8 14 14 25 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 19 19 15 23 23 15 24 24 27 28 28 10 11 12 11 12 12 13 17 18 17 18 18 6 9 9 7 9 9 20 21 22 21 22 22 5 16 16 6 7 7 14 25 26 25 26 26 121.8567 117.0941 120.8924 126.4814 117.042 115.9879 126.1457 117.3203 116.1198 110.2577 110.4249 107.3614 111.736 107.6799 107.707 108.72 105.8383 115.2294 114.1829 108.6472 108.5391 109.631 109.814 105.6709 118.1426 124.1841 117.6303 118.8859 123.0121 118.0293 112.536 112.1823 110.9115 106.7095 107.0814 107.0955 120.8556 122.378 116.7238 122.1865 121.9461 115.816 110.9627 109.6604 114.5521 107.7366 107.5274 106.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 14 14 14 19 19 19 9 9 19 19 15 15 23 23 11 11 23 23 15 15 24 24 12 12 24 24 27 27 27 28 28 28 5 5 5 11 11 11 12 12 12 5 5 10 10 12 12 5 5 10 10 11 11 9 9 9 17 17 17 18 18 18 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 11 12 10 11 12 3 16 3 16 1 9 1 9 4 7 4 7 2 9 2 9 4 6 4 6 14 25 26 14 25 26 13 17 18 13 17 18 13 17 18 1 6 1 6 1 6 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 8 25 26 8 25 26 176.6554 -64.0227 60.8248 1.1712 120.4931 -114.6594 1.6176 179.2988 176.9324 -5.3864 174.6493 -7.6345 3.0325 -179.2513 -175.8261 6.734 -4.1322 178.4279 -176.8085 6.1987 -4.5147 178.4925 176.6111 -5.9424 4.2359 -178.3175 -164.7069 -45.8054 73.3157 76.8132 -164.2853 -45.1642 54.6804 -68.0183 177.535 -64.025 173.2763 58.8296 171.6457 48.947 -65.4997 -55.3158 127.1187 65.9102 -111.6553 -175.5201 6.9144 56.6484 -126.4917 -62.9992 113.8607 176.8379 -6.3023 -71.6287 48.7265 168.4383 50.5326 170.8878 -69.4004 166.2125 -73.4323 46.2795 -147.9576 91.9889 -21.9683 34.3995 -85.654 160.3888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6745 LenP2D= 22760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.32D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00278 0.00432 0.00445 0.00727 0.00787 0.01164 0.01169 0.01399 0.01444 0.01456 0.01468 0.02475 0.02723 0.03052 0.03374 0.03592 0.03899 0.04815 0.05165 0.05423 0.05554 0.05721 0.06261 0.07102 0.08117 0.08870 0.09922 0.12434 0.13955 0.14417 0.14890 0.15581 0.15825 0.15897 0.15979 0.16007 0.16065 0.16092 0.17917 0.21258 0.22070 0.22659 0.23346 0.23855 0.24711 0.24974 0.25146 0.25246 0.26244 0.26859 0.27265 0.29367 0.30363 0.31599 0.31850 0.32138 0.32275 0.32515 0.33442 0.33826 0.33998 0.34173 0.36871 0.38725 0.39878 0.40896 0.42054 0.42385 0.42459 0.44068 0.44558 0.44821 0.47477 0.79331 0.95774 0.99338 1.00663 RFO step: Lambda=-7.29411598D-07. 1 2 3 0.00211240 0.00000282 0.00000000 0.00000198 0.00000073 0.00000073 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 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 A47 A48 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 D65 D66 D67 D68 2.37118 2.37082 2.40564 2.37344 2.74788 2.58848 1.94530 2.65652 2.65411 1.93759 2.65035 2.65509 1.93743 2.79545 1.93201 1.93538 2.97279 2.93608 2.94557 2.91449 2.09178 2.09145 2.08759 2.08300 2.08802 2.90189 2.08921 2.09409 2.08786 2.17554 2.01971 2.22786 2.03318 2.01198 2.22634 2.03796 2.01348 2.00347 1.99360 1.95433 1.92454 1.90569 1.89710 1.90556 1.84851 1.98173 2.01309 1.85531 1.88354 1.92619 1.91431 1.86493 2.10395 2.14551 2.02984 2.11144 2.13155 2.03591 1.95796 1.95520 1.90505 1.87471 1.87489 1.89328 2.13741 2.15195 1.99371 2.14301 2.14137 1.99880 1.95598 1.91306 1.99420 1.86253 1.87109 1.86001 3.11174 -1.07780 1.09257 -0.01562 2.07803 -2.03478 0.00350 3.12882 3.13209 -0.02577 2.98141 -0.25205 0.00084 3.05057 -3.07209 0.06997 -0.08986 3.05220 -3.03729 0.20164 -0.01310 -3.05735 3.09970 -0.04236 0.07410 -3.06796 -2.40307 -0.33853 1.74739 1.58878 -2.62987 -0.54394 0.98678 -1.15401 3.13371 -1.10694 3.03545 1.03999 3.03623 0.89544 -1.10002 -0.74279 2.49306 1.36251 -1.68483 -2.86262 0.37323 0.76343 -2.47671 -1.30432 1.73872 2.88806 -0.35209 -1.10942 1.00071 3.09786 0.99314 3.10326 -1.08277 3.04325 -1.12981 0.96735 -2.94530 1.24361 -0.74386 0.21272 -1.88155 2.41416 0.00013 0.00006 -0.00008 -0.00017 -0.00006 -0.00005 -0.00020 0.00010 0.00006 -0.00005 0.00005 0.00011 -0.00005 -0.00006 0.00003 0.00003 -0.00012 -0.00005 0.00013 -0.00004 0.00000 -0.00001 0.00001 0.00007 -0.00002 -0.00012 -0.00003 0.00004 -0.00011 -0.00001 0.00012 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00003 0.00001 -0.00008 0.00002 0.00004 -0.00018 0.00009 0.00004 0.00004 0.00005 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00006 -0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00004 0.00003 -0.00004 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00005 0.00001 0.00004 0.00004 0.00000 0.00005 -0.00002 0.00004 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00006 -0.00004 0.00000 0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00006 -0.00003 -0.00001 -0.00008 -0.00004 0.00004 0.00004 -0.00016 0.00006 -0.00013 0.00014 -0.00008 -0.00001 0.00004 -0.00001 -0.00001 -0.00005 0.00010 0.00014 0.00001 0.00005 0.00015 -0.00003 -0.00002 -0.00005 0.00006 0.00008 0.00002 -0.00017 -0.00003 0.00006 -0.00009 0.00011 -0.00003 0.00011 -0.00010 -0.00002 0.00012 -0.00003 -0.00012 -0.00014 -0.00002 0.00000 -0.00001 0.00003 0.00015 -0.00039 0.00007 0.00016 -0.00024 0.00015 0.00000 0.00003 -0.00001 0.00009 0.00012 0.00013 -0.00013 0.00001 0.00019 -0.00019 -0.00006 0.00007 -0.00003 0.00000 0.00008 -0.00006 -0.00007 0.00019 -0.00011 0.00006 -0.00003 -0.00004 -0.00023 -0.00034 0.00037 0.00000 0.00017 0.00003 0.00006 -0.00041 -0.00010 0.00063 0.00016 0.00047 -0.00023 0.00098 -0.00074 0.00046 -0.00116 0.00037 -0.00105 0.00048 0.00005 -0.00013 -0.00006 -0.00024 0.00045 0.00026 0.00023 0.00003 -0.00040 -0.00022 -0.00019 0.00000 -0.00283 -0.00320 -0.00316 -0.00267 -0.00304 -0.00300 0.00176 0.00176 0.00159 0.00198 0.00198 0.00181 0.00197 0.00197 0.00180 0.00163 0.00006 0.00140 -0.00017 0.00132 -0.00025 -0.00046 -0.00027 -0.00056 -0.00037 -0.00021 -0.00003 0.00029 0.00029 0.00025 0.00034 0.00035 0.00030 0.00046 0.00047 0.00042 0.00220 0.00275 0.00264 0.00099 0.00154 0.00143 0.00018 0.00008 -0.00014 -0.00020 -0.00002 -0.00009 -0.00017 0.00003 0.00023 -0.00008 0.00010 0.00027 -0.00008 -0.00002 -0.00012 -0.00016 -0.00018 -0.00013 0.00007 0.00001 0.00002 0.00003 -0.00009 0.00000 -0.00008 -0.00007 -0.00003 0.00001 -0.00035 -0.00024 0.00060 -0.00010 0.00028 -0.00015 -0.00018 0.00029 -0.00003 0.00027 -0.00010 0.00008 0.00035 -0.00024 0.00010 0.00002 -0.00008 -0.00013 -0.00018 0.00028 -0.00008 0.00001 -0.00002 0.00001 -0.00005 -0.00006 0.00015 -0.00005 -0.00013 0.00019 0.00003 -0.00020 0.00032 0.00008 -0.00018 -0.00005 -0.00010 -0.00027 0.00037 -0.00004 0.00001 0.00003 0.00038 0.00029 -0.00010 -0.00014 -0.00030 -0.00018 0.00079 0.00089 0.00064 0.00036 0.00045 0.00020 -0.00037 -0.00057 0.00003 -0.00017 -0.00050 -0.00013 -0.00063 -0.00027 -0.00143 -0.00034 -0.00127 -0.00017 -0.00030 -0.00045 0.00048 0.00034 0.00174 0.00065 0.00095 -0.00015 0.00421 0.00446 0.00438 0.00391 0.00416 0.00409 0.00133 0.00123 0.00112 0.00140 0.00130 0.00119 0.00159 0.00149 0.00138 0.00054 0.00017 0.00084 0.00047 0.00067 0.00030 0.00011 0.00027 -0.00031 -0.00016 -0.00021 -0.00005 -0.00289 -0.00291 -0.00288 -0.00264 -0.00266 -0.00264 -0.00264 -0.00266 -0.00263 -0.00362 -0.00411 -0.00371 -0.00342 -0.00391 -0.00351 0.00010 0.00004 -0.00010 -0.00017 -0.00018 -0.00003 -0.00030 0.00017 0.00016 -0.00009 0.00014 0.00026 -0.00009 -0.00008 -0.00002 -0.00002 -0.00017 -0.00008 0.00022 -0.00002 0.00000 -0.00001 -0.00003 0.00008 -0.00006 -0.00024 -0.00006 0.00007 -0.00044 -0.00013 0.00057 0.00001 0.00017 -0.00018 -0.00006 0.00026 -0.00015 0.00013 -0.00012 0.00009 0.00034 -0.00021 0.00025 -0.00037 -0.00001 0.00003 -0.00042 0.00043 -0.00008 0.00004 -0.00002 0.00009 0.00007 0.00007 0.00002 -0.00004 0.00006 0.00001 -0.00003 -0.00013 0.00028 0.00008 -0.00010 -0.00011 -0.00016 -0.00008 0.00026 0.00003 -0.00002 -0.00001 0.00015 -0.00005 0.00027 -0.00014 -0.00013 -0.00014 0.00086 0.00048 0.00054 0.00098 0.00060 0.00066 -0.00059 0.00041 -0.00071 0.00029 -0.00165 0.00024 -0.00169 0.00021 -0.00138 -0.00046 -0.00132 -0.00041 0.00015 -0.00019 0.00071 0.00037 0.00134 0.00043 0.00076 -0.00015 0.00137 0.00126 0.00122 0.00123 0.00112 0.00108 0.00309 0.00300 0.00271 0.00338 0.00328 0.00299 0.00356 0.00346 0.00318 0.00217 0.00023 0.00224 0.00030 0.00199 0.00005 -0.00034 -0.00001 -0.00086 -0.00053 -0.00042 -0.00008 -0.00260 -0.00261 -0.00264 -0.00230 -0.00231 -0.00234 -0.00217 -0.00219 -0.00222 -0.00142 -0.00136 -0.00106 -0.00243 -0.00237 -0.00208 2.37129 2.37086 2.40555 2.37328 2.74770 2.58845 1.94500 2.65669 2.65427 1.93750 2.65049 2.65535 1.93734 2.79537 1.93199 1.93535 2.97262 2.93600 2.94579 2.91446 2.09178 2.09143 2.08756 2.08308 2.08796 2.90165 2.08915 2.09416 2.08742 2.17541 2.02028 2.22787 2.03336 2.01180 2.22628 2.03822 2.01334 2.00360 1.99348 1.95441 1.92488 1.90548 1.89735 1.90519 1.84850 1.98176 2.01267 1.85575 1.88346 1.92622 1.91428 1.86502 2.10402 2.14558 2.02986 2.11140 2.13161 2.03592 1.95793 1.95507 1.90533 1.87478 1.87478 1.89317 2.13724 2.15187 1.99397 2.14304 2.14135 1.99879 1.95613 1.91301 1.99447 1.86239 1.87096 1.85987 3.11259 -1.07732 1.09311 -0.01463 2.07863 -2.03412 0.00291 3.12924 3.13138 -0.02548 2.97975 -0.25181 -0.00085 3.05078 -3.07347 0.06951 -0.09118 3.05180 -3.03714 0.20145 -0.01239 -3.05698 3.10104 -0.04193 0.07487 -3.06811 -2.40169 -0.33727 1.74862 1.59002 -2.62875 -0.54286 0.98987 -1.15102 3.13642 -1.10357 3.03873 1.04298 3.03979 0.89890 -1.09685 -0.74062 2.49330 1.36474 -1.68453 -2.86063 0.37328 0.76309 -2.47672 -1.30519 1.73819 2.88764 -0.35217 -1.11201 0.99809 3.09522 0.99084 3.10095 -1.08511 3.04108 -1.13200 0.96513 -2.94672 1.24225 -0.74493 0.21028 -1.88393 2.41208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000050 0.009549 0.002113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.192129e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 16 16 11 12 14 15 9 14 19 11 15 23 12 15 24 16 27 28 10 11 12 13 17 18 20 21 22 16 25 26 1.2548 1.2546 1.273 1.256 1.4541 1.3698 1.0294 1.4058 1.4045 1.0253 1.4025 1.405 1.0252 1.4793 1.0224 1.0242 1.5731 1.5537 1.5587 1.5423 1.1069 1.1067 1.1047 1.1023 1.1049 1.5356 1.1056 1.1081 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A47 A48 9 9 14 11 11 15 12 12 15 16 16 27 5 5 5 10 10 11 9 9 9 13 13 17 1 1 6 2 2 7 10 10 10 20 20 21 3 3 5 4 4 6 8 8 8 14 14 25 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 19 19 15 23 23 15 24 24 27 28 28 10 11 12 11 12 12 13 17 18 17 18 18 6 9 9 7 9 9 20 21 22 21 22 22 5 16 16 6 7 7 14 25 26 25 26 26 119.6253 124.6492 115.7209 127.6467 116.4929 115.2781 127.5598 116.7667 115.3641 114.7903 114.2249 111.9747 110.2682 109.1881 108.6958 109.1808 105.9117 113.5451 115.3413 106.3015 107.919 110.3623 109.6816 106.8526 120.5475 122.9289 116.3012 120.9764 122.1289 116.649 112.1826 112.0248 109.1513 107.4128 107.423 108.477 122.4645 123.2974 114.2312 122.7857 122.6913 114.523 112.0696 109.6103 114.2591 106.7153 107.2056 106.5708 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 14 14 14 19 19 19 9 9 19 19 15 15 23 23 11 11 23 23 15 15 24 24 12 12 24 24 27 27 27 28 28 28 5 5 5 11 11 11 12 12 12 5 5 10 10 12 12 5 5 10 10 11 11 9 9 9 17 17 17 18 18 18 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 9 9 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 10 11 12 10 11 12 3 16 3 16 1 9 1 9 4 7 4 7 2 9 2 9 4 6 4 6 14 25 26 14 25 26 13 17 18 13 17 18 13 17 18 1 6 1 6 1 6 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 8 25 26 8 25 178.2894 -61.7535 62.5998 -0.8947 119.0623 -116.5844 0.2008 179.2684 179.4558 -1.4766 170.822 -14.4411 0.0481 174.7849 -176.0177 4.0092 -5.1485 174.8784 -174.0241 11.5531 -0.7504 -175.1733 177.5998 -2.4271 4.2457 -175.7812 -137.6856 -19.3965 100.1183 91.0306 -150.6804 -31.1656 56.5382 -66.1201 179.5482 -63.4232 173.9184 59.5868 173.9633 51.305 -63.0266 -42.5587 142.842 78.0658 -96.5336 -164.016 21.3846 43.7415 -141.9052 -74.7322 99.6212 165.4735 -20.1732 -63.5649 57.3363 177.4945 56.9025 177.8037 -62.0381 174.3656 -64.7332 55.425 -168.7535 71.2538 -42.6201 12.1877 -107.8051 -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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 0 216.1099999999999 AuxInfo=1/0/N:13,10,16,14,11,12,15,9,8,6,7,5,3,1,2,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNNNCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s1s6s9;s2s7s9;s10;s3s5;s4s6s7;s8s14;s10;s10;s5;s13;s13;s13;s6;s7;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829632 0.000000 3.597267 3.568980 0.000000 4.557909 4.563946 4.343705 0.000000 2.921322 2.918604 2.278447 5.234156 0.000000 2.256416 4.087201 3.323131 2.304950 3.567486 0.000000 4.094159 2.261541 3.292149 2.304005 3.567548 2.408352 0.000000 5.363790 4.640261 3.573050 7.618521 2.800742 6.194847 5.891056 0.000000 2.443788 2.435994 2.807161 4.206822 1.470969 2.542119 2.548427 4.234529 0.000000 3.066623 2.974258 4.327801 5.175031 2.502903 3.526705 3.506439 4.958907 1.552282 0.000000 1.208206 3.756302 2.970071 3.625288 2.440492 1.419200 2.890461 5.143197 1.551222 2.522200 0.000000 3.763067 1.208672 2.942447 3.618617 2.445340 2.881326 1.414776 4.748480 1.556627 2.480244 2.624473 0.000000 3.010035 4.373710 5.048773 6.305188 2.999967 4.321010 4.884245 5.090834 2.580390 1.521232 3.073260 3.878425 0.000000 3.495953 3.459570 1.220296 5.232389 1.397477 3.849309 3.823873 2.482488 2.507313 3.827873 3.039244 3.014115 4.343015 0.000000 3.590472 3.594202 3.476237 1.210026 4.063711 1.420413 1.422319 6.548428 2.996797 4.017856 2.535507 2.529508 5.158294 4.205704 0.000000 4.620399 4.616021 2.411454 6.693089 2.490477 5.311061 5.299101 1.486144 3.874177 4.973237 4.418672 4.414504 5.204317 1.526670 5.710276 0.000000 4.113129 2.596465 4.718827 5.771119 2.814442 4.403694 3.803679 4.831371 2.181307 1.114531 3.485174 2.593394 2.166921 4.118008 4.633183 5.122718 0.000000 3.341617 3.324279 4.944307 4.799315 3.443169 3.369611 3.385513 6.020099 2.177184 1.110862 2.727996 2.733884 2.166517 4.662471 3.760713 5.933261 1.773427 0.000000 3.452596 3.377569 3.195737 6.188350 1.025160 4.445950 4.421390 2.451941 2.142039 2.567979 3.192090 3.158433 2.700555 2.115421 4.997520 2.656813 2.669020 3.651627 0.000000 3.513934 4.584238 5.042795 7.010228 2.833029 5.005672 5.433745 4.356948 2.961386 2.189768 3.648981 4.261185 1.096509 4.124236 5.822683 4.687404 2.477826 3.089843 2.192206 0.000000 2.241799 4.972260 4.972388 6.113751 3.208872 3.943250 5.051234 5.404854 2.786366 2.190491 2.689985 4.248320 1.103143 4.381323 5.023238 5.263593 3.099858 2.623496 3.099556 1.764887 0.000000 3.878046 5.048908 6.113444 6.978679 4.056546 5.092498 5.600897 6.023400 3.521002 2.170352 3.972774 4.650287 1.097488 5.420738 5.884795 6.255205 2.574468 2.429826 3.688586 1.764587 1.770086 0.000000 2.464389 5.118520 3.953239 2.521228 4.384587 1.035050 3.332168 6.924910 3.475655 4.371279 2.102652 3.913915 4.953770 4.552816 2.092206 5.925895 5.325333 4.150166 5.240166 5.662946 4.381543 5.676393 0.000000 5.123950 2.478639 3.906403 2.521010 4.383095 3.332365 1.034658 6.448016 3.482629 4.342404 3.922319 2.101375 5.787956 4.513738 2.095058 5.905330 4.453582 4.172506 5.202517 6.307633 6.035661 6.451344 4.165951 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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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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0.24976 0.50663 0.25943 0.50870 0.20305 0.50620 0.21280 -3.4384 2.0997 -1.7722 4.4014 -77.6325 -98.0544 -99.4014 6.8607 -4.1256 -0.6564 14.0636 -6.3583 -7.7053 6.8607 -4.1256 -0.6564 -129.2289 -27.2948 0.6781 -6.2929 1.5231 -13.0944 4.6268 -0.0635 -35.2518 7.9992 -1896.6335 -1189.9667 -818.7569 237.0730 -110.3333 95.0529 73.8781 -35.2031 50.2654 -608.2233 -467.6975 -362.9618 98.9651 -59.0289 39.9807 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 0 216.1099999999999 AuxInfo=1/0/N:13,10,16,14,11,12,15,9,8,6,7,5,3,1,2,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNNNCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s1s6s9;s2s7s9;s10;s3s5;s4s6s7;s8s14;s10;s10;s5;s13;s13;s13;s6;s7;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850727 0.000000 3.396321 3.432471 0.000000 4.641158 4.646312 4.798920 0.000000 2.868588 2.856335 2.317066 5.431515 0.000000 2.311641 4.099337 3.501194 2.336767 3.644089 0.000000 4.100511 2.313489 3.490894 2.336182 3.637206 2.363209 0.000000 4.962603 4.682900 3.695752 7.953552 2.670894 6.202307 6.087318 0.000000 2.471440 2.466506 2.778398 4.236297 1.454118 2.515103 2.521450 4.112817 0.000000 3.201053 3.103531 4.324283 4.990857 2.484767 3.387707 3.369490 4.776765 1.573132 0.000000 1.254776 3.767045 2.911287 3.655323 2.452260 1.405768 2.852298 4.964734 1.553708 2.548496 0.000000 3.770349 1.254584 2.923420 3.651772 2.448912 2.848202 1.402504 4.818748 1.558729 2.499778 2.603560 0.000000 3.179380 4.514926 5.088665 6.136112 3.032799 4.203731 4.785677 4.816965 2.632538 1.542280 3.129541 3.927373 0.000000 3.302168 3.310347 1.273012 5.591210 1.369763 3.979515 3.966126 2.500691 2.441291 3.777597 2.982744 2.983473 4.337946 0.000000 3.632497 3.635638 3.804009 1.255972 4.189676 1.404494 1.405011 6.748862 2.981835 3.831088 2.522037 2.518633 5.000726 4.448839 0.000000 4.415548 4.433826 2.474884 7.106617 2.441505 5.462809 5.453099 1.479288 3.806634 4.903350 4.375252 4.382039 5.174858 1.535616 5.980919 0.000000 4.197989 2.720558 4.680377 5.585435 2.741636 4.262641 3.658582 4.670252 2.162771 1.106921 3.480723 2.593453 2.189052 4.023867 4.445987 4.997614 0.000000 3.528030 3.459209 4.917551 4.447586 3.418506 3.152195 3.149698 5.847723 2.184257 1.106746 2.752113 2.721061 2.180198 4.601354 3.437818 5.859914 1.777776 0.000000 3.447551 3.402434 3.202347 6.377388 1.029407 4.531607 4.517539 2.126619 2.208221 2.659820 3.252747 3.234640 2.826997 2.039562 5.124508 2.492216 2.711210 3.736003 0.000000 3.492401 4.701435 5.002616 6.882023 2.791371 4.859897 5.351312 3.988690 2.950242 2.210329 3.603210 4.291261 1.104707 4.037168 5.683852 4.568783 2.541812 3.113330 2.245808 0.000000 2.523139 5.133774 5.123522 5.950133 3.375401 3.849436 4.976110 5.242933 2.899791 2.206509 2.808185 4.326289 1.102276 4.514915 4.883565 5.401908 3.117640 2.577297 3.344323 1.778817 0.000000 4.168490 5.151910 6.143570 6.762558 4.047018 5.006316 5.463271 5.671838 3.566867 2.172007 4.091820 4.670660 1.104930 5.385622 5.702610 6.176033 2.528714 2.475473 3.748357 1.781072 1.791053 0.000000 2.506201 5.117401 4.139608 2.527276 4.463020 1.025331 3.276798 6.918398 3.440717 4.219146 2.076884 3.869236 4.809932 4.697404 2.062466 6.110471 5.171872 3.918205 5.321041 5.487002 4.248888 5.578033 0.000000 5.117678 2.515092 4.133952 2.527004 4.455820 3.277678 1.025244 6.743414 3.448346 4.188164 3.873523 2.076848 5.670276 4.684383 2.063807 6.102455 4.288976 3.906364 5.301500 6.226490 5.937187 6.270852 4.099991 0.000000 4.318977 5.351584 2.836230 7.448154 3.053877 5.663025 6.059204 2.123286 4.339618 5.451716 4.560841 5.110931 5.511983 2.134707 6.364875 1.105563 5.717498 6.380687 3.116679 4.888802 5.540448 6.547381 6.151806 6.782404 0.000000 5.285386 4.620097 2.675870 7.401158 3.246428 6.030343 5.735562 2.182500 4.500751 5.693012 5.109061 4.744356 6.142257 2.143088 6.356033 1.108145 5.686332 6.599644 3.401124 5.578083 6.412816 7.129241 6.693601 6.236787 1.774560 0.000000 5.412972 5.681505 4.481593 8.791712 3.481621 6.916686 7.013356 1.022375 4.911106 5.468635 5.618694 5.761676 5.251146 3.318904 7.585235 2.121751 5.416272 6.556550 2.839057 4.306872 5.597346 6.059753 7.554359 7.711773 2.305750 2.792252 0.000000 5.717109 4.510891 4.139814 8.271395 3.116182 6.706518 6.235066 1.024157 4.469670 5.038599 5.542520 4.911562 5.243363 3.013035 7.077210 2.116714 4.708364 6.096913 2.557885 4.439370 5.830400 6.001591 7.508089 6.770911 2.967917 2.413162 1.696400 0.000000 0.7723463 0.4064834 0.3745767 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6737 LenP2D= 22711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.20D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -830.511711563885 -830.617308094843 -0.105596530958 -830.836910902866 -0.219602808023 -829.800488907704 1.036421995162 -830.897688637654 -1.097199729949 -830.986473709571 -0.088785071918 -830.992300501486 -0.005826791914 -830.992798414610 -0.000497913124 -830.992826764208 -0.000028349598 -830.992831595475 -0.000004831267 -830.993039025426 -0.000207429951 -830.993038795133 0.000000230293 -830.993039427454 -0.000000632321 -830.993039583851 -0.000000156398 -830.993039601303 -0.000000017452 -830.993039601905 -0.000000000601 -830.993039602185 -0.000000000280 -830.993039602191 -0.000000000006 -830.993039602198 -0.000000000007 -830.993039602 19 8.279272401456e+02 -4.331610817010e+03 1.479400549330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35278226e+00 8.26095325e-01 -6.97223019e-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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023997007 0.056268532 0.040515122 -0.034350085 -0.017312182 -0.060619740 0.042283211 -0.047781267 0.032243651 0.047922319 -0.040085131 0.025508392 -0.007341937 0.006739578 -0.006716964 -0.003798193 -0.007330307 -0.013114571 -0.001883886 0.010602584 0.011674804 0.001083408 -0.000131816 0.009563655 -0.001157421 -0.011912886 0.007007204 0.001778965 0.000081995 -0.011287516 0.030070695 -0.056142695 -0.026007980 0.037239831 0.005602262 0.054374943 -0.000483138 0.011851119 0.007929967 -0.026017378 0.048882978 -0.030748806 -0.040937910 0.035884135 -0.024153461 -0.004289648 0.003346469 0.001157229 0.001126084 -0.002175701 0.005193185 -0.002050114 -0.001591607 0.002115309 -0.006056461 -0.005790799 0.003140259 -0.005852549 0.000233722 -0.001472334 0.000238039 -0.000587152 -0.001018587 0.001519201 0.002047783 -0.004789903 -0.003508880 -0.001690858 -0.007825390 -0.001641642 0.007443991 0.003940282 0.001591391 -0.002251348 -0.006593165 0.003691466 0.002348727 -0.001133192 -0.009646880 0.008298110 0.001140316 0.004468518 -0.004848237 -0.010022708 0.060619740 0.021513050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -831.014703333665 -831.014759364339 -0.000056030674 -831.014759216653 0.000000147686 -831.014759578793 -0.000000362141 -831.014759741327 -0.000000162534 -831.014759751284 -0.000000009957 -831.014759751935 -0.000000000651 -831.014759752013 -0.000000000078 -831.014759752044 -0.000000000031 -831.014759752 9 8.273505826417e+02 -4.322539120088e+03 1.475236109721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772077 -18.771439 -18.771379 -18.742163 -14.069647 -14.068730 -14.031853 -14.008758 -10.068055 -10.039800 -10.039263 -10.002648 -9.995000 -9.949042 -9.934268 -9.901932 -1.010789 -0.984655 -0.983733 -0.954348 -0.895900 -0.864030 -0.860322 -0.827305 -0.746900 -0.683484 -0.651273 -0.631310 -0.611670 -0.587170 -0.562977 -0.529103 -0.528034 -0.484876 -0.472643 -0.462901 -0.442923 -0.437643 -0.417558 -0.411842 -0.402483 -0.393597 -0.392693 -0.384926 -0.383371 -0.372535 -0.359415 -0.349374 -0.339800 -0.327694 -0.321715 -0.319228 -0.267068 -0.262628 -0.260304 -0.249832 -0.235125 -0.233761 -0.221010 -0.202923 -0.093893 -0.058068 -0.029339 -0.003990 0.036514 0.046166 0.067350 0.072030 0.086281 0.096884 0.099982 0.105726 0.117117 0.120222 0.129931 0.138339 0.142339 0.151755 0.156168 0.161143 0.163383 0.169773 0.184110 0.192167 0.192964 0.206705 0.228037 0.240330 0.247241 0.254049 0.269071 0.277844 0.287473 0.294964 0.302590 0.305733 0.310371 0.322295 0.326182 0.347756 0.352523 0.369581 0.371955 0.388630 0.394192 0.414849 0.428381 0.440444 0.446097 0.454700 0.479468 0.491207 0.493516 0.500959 0.511401 0.532142 0.540547 0.541873 0.566218 0.571126 0.581953 0.590614 0.596746 0.642094 0.687693 0.695660 0.712977 0.725558 0.754387 0.768412 0.784306 0.788488 0.799168 0.816683 0.835295 0.847864 0.852579 0.863035 0.870062 0.885761 0.904260 0.908478 0.912839 0.921257 0.958278 0.962477 0.975879 0.998864 1.020543 1.054052 1.077453 1.102255 1.108822 1.136497 1.152954 1.163258 1.192814 1.201955 1.240718 1.301515 1.403447 1.420800 1.438732 1.503437 1.625441 1.702739 1.744774 1.766400 22.310210 22.400682 22.434210 22.462218 22.578168 22.592636 22.610005 22.643481 31.429833 31.438630 31.457860 31.526796 41.508580 41.533404 41.560119 41.582578 29.116766 29.116619 29.117488 29.117467 22.043041 22.043061 22.043569 22.050121 15.959171 15.956299 15.956578 15.956743 15.957862 15.957784 15.957230 15.956903 2.275439 2.555269 2.548795 2.459511 2.355348 2.144439 2.215209 1.819859 1.639332 1.540578 1.721858 1.825396 1.864716 1.424109 1.487150 1.598204 1.501626 1.249629 1.383173 1.634267 1.608262 1.431830 1.206061 1.647080 2.235907 1.531346 1.517908 2.271438 1.828494 1.774804 1.583534 2.175527 1.386179 1.342641 1.299350 1.627049 2.120405 2.260239 2.361658 2.314365 2.170964 1.943581 2.368957 2.117102 2.283701 2.210508 2.133649 2.380586 1.310437 1.400374 1.286787 1.445717 1.378010 1.245889 1.396328 1.505263 2.089897 1.622986 1.878593 2.168638 1.898821 1.590832 1.230086 1.325784 1.508853 1.398612 1.626692 1.665218 1.297995 1.574166 1.423316 1.909419 1.690422 1.937331 1.927581 1.457467 1.474296 1.526952 1.776435 2.213682 1.365368 2.416568 2.018592 1.968452 1.473581 1.752759 1.734107 2.426926 2.565044 2.713941 2.955902 2.456102 3.347620 2.450788 2.478690 2.652208 2.804756 2.266739 3.018513 2.141489 2.155602 2.061676 2.273525 2.002407 2.290175 2.239724 2.319910 2.279944 2.363173 2.445170 2.487502 2.599028 2.745870 2.710061 2.670641 2.527634 2.757343 2.855242 2.670525 2.802702 2.704270 2.766582 2.784820 2.655054 2.998004 2.944644 3.051903 2.916755 2.858346 2.811411 2.933913 2.804580 2.934028 2.770510 2.581702 2.570485 2.733322 2.988366 2.769673 2.763427 2.745174 2.991961 2.776565 3.049390 3.817506 3.339841 3.694009 3.990065 5.077267 5.156764 5.279059 5.236040 57.401421 57.407152 57.408014 57.398176 57.409063 57.385413 57.390361 57.384964 80.073199 80.073650 80.076143 80.073505 105.846445 105.842240 105.840820 105.842565 8.273505826417D+02 PT2295.300S 2018-02-16T10:33:01.000+01:00 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 24 25 26 27 28 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.184298 -0.180872 -0.239126 -0.193306 -0.432808 -0.397464 -0.390165 -0.579914 0.163367 -0.485642 0.198187 0.180333 -0.717007 0.272324 0.183526 -0.525582 0.263675 0.232308 0.346415 0.210361 0.280202 0.228303 0.358742 0.359752 0.245483 0.233942 0.288258 0.281006 0.00000 -14.06873 -14.03185 -14.00876 -10.06805 -10.03980 -10.03926 -10.00265 -9.99500 -9.94904 -9.93427 -9.90193 -1.01079 -0.98465 -0.98373 -0.95435 -0.89590 -0.86403 -0.86032 -0.82731 -0.74690 -0.68348 -0.65127 -0.63131 -0.61167 -0.58717 -0.56298 -0.52910 -0.52803 -0.48488 -0.47264 -0.46290 -0.44292 -0.43764 -0.41756 -0.41184 -0.40248 -0.39360 -0.39269 -0.38493 -0.38337 -0.37253 -0.35941 -0.34937 -0.33980 -0.32769 -0.32172 -0.31923 -0.26707 -0.26263 -0.26030 -0.24983 -0.23513 -0.23376 -0.22101 -0.20292 -0.09389 -0.05807 -0.02934 -0.00399 0.03651 0.04617 0.06735 0.07203 0.08628 0.09688 0.09998 0.10573 0.11712 0.12022 0.12993 0.13834 0.14234 0.15175 0.15617 0.16114 0.16338 0.16977 0.18411 0.19217 0.19296 0.20670 0.22804 0.24033 0.24724 0.25405 0.26907 0.27784 0.28747 0.29496 0.30259 0.30573 0.31037 0.32230 0.32618 0.34776 0.35252 0.36958 0.37196 0.38863 0.39419 0.41485 0.42838 0.44044 0.44610 0.45470 0.47947 0.49121 0.49352 0.50096 0.51140 0.53214 0.54055 0.54187 0.56622 0.57113 0.58195 0.59061 0.59675 0.64209 0.68769 0.69566 0.71298 0.72556 0.75439 0.76841 0.78431 0.78849 0.79917 0.81668 0.83529 0.84786 0.85258 0.86304 0.87006 0.88576 0.90426 0.90848 0.91284 0.92126 0.95828 0.96248 0.97588 0.99886 1.02054 1.05405 1.07745 1.10226 1.10882 1.13650 1.15295 1.16326 1.19281 1.20196 1.24072 1.30152 1.40345 1.42080 1.43873 1.50344 1.62544 1.70274 1.74477 1.76640 22.31021 22.40068 22.43421 22.46222 22.57817 22.59264 22.61001 22.64348 31.42983 31.43863 31.45786 31.52680 41.50858 41.53340 41.56012 41.58258 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 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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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85912 0.97661 0.86145 1.20119 1.03074 1.14057 0.39044 0.29997 0.31750 1.13253 0.85913 0.97713 0.85788 1.17879 1.16406 1.02984 0.37309 0.36586 0.27009 1.13252 0.85918 0.97054 0.87410 1.20816 1.08711 1.08124 0.37101 0.33357 0.36414 1.13254 0.85916 0.97794 0.85105 1.02822 1.14454 1.20139 0.25828 0.37166 0.40151 1.15912 0.83109 0.81895 0.75704 0.94687 1.07262 1.10681 0.11556 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0.48066 0.15430 0.48056 0.15280 0.50835 0.23897 0.50817 0.24558 0.49913 0.20171 0.49816 0.20448 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 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.210114 -0.208379 -0.281574 -0.226282 -0.423351 -0.367134 -0.359879 -0.629249 0.173588 -0.459004 0.187717 0.180889 -0.689793 0.278648 0.173658 -0.509665 0.256704 0.227310 0.362609 0.212380 0.259793 0.223997 0.365045 0.366636 0.252687 0.246250 0.299156 0.297355 0.00000 -1.46841528e+00 1.25633907e+00 -1.03701385e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7323 3.1933 -2.6358 5.5745 -78.2431 -97.8884 -99.1835 2.7007 -1.8880 -2.0471 13.5286 -6.1167 -7.4118 2.7007 -1.8880 -2.0471 -159.6190 -19.3706 -15.8705 0.6065 20.9693 -22.5836 4.8991 2.6827 -29.0492 10.8240 -2211.4910 -1086.5471 -779.0342 181.1766 -109.1808 93.2153 44.0893 -25.8335 24.2998 -590.0703 -473.8547 -342.3287 85.9705 -42.9605 38.8039 0 -831.0147598 9.161E-9 7.927E-5 10.0581577,-4.5476406,-5.5105171,2.0079136,-1.4037167,-1.5219799 C01 [X(C8H12N4O4)] -1.4684153 1.2563391 -1.0370138 @ -0.000120751 0.000020041 0.000114566 -0.000022238 -0.000071165 -0.000027703 -0.000020057 0.000039051 -0.000085721 -0.000134884 0.000090079 -0.000071607 -0.000187038 0.000112072 -0.000035461 0.000011290 -0.000029194 0.000084117 -0.000057931 -0.000132334 -0.000103169 0.000047157 0.000012948 0.000071863 -0.000149362 0.000011724 0.000057336 0.000045265 -0.000073829 0.000003802 0.000050767 0.000221534 -0.000223500 0.000077417 0.000051041 -0.000071800 0.000000701 -0.000067151 0.000001163 -0.000027640 0.000049085 0.000134301 0.000252988 -0.000102855 0.000158785 0.000053112 -0.000005807 -0.000099782 -0.000028314 0.000031118 0.000004417 -0.000013747 -0.000004039 -0.000001402 0.000175683 -0.000114036 0.000029632 -0.000012341 0.000001449 -0.000043870 0.000025811 0.000002463 0.000069101 -0.000002326 0.000010201 0.000042093 -0.000006253 -0.000028280 -0.000041562 0.000018309 0.000043693 0.000045984 0.000006472 -0.000016019 -0.000032900 0.000013390 -0.000046533 0.000027773 -0.000009065 0.000021538 0.000017253 0.000013587 -0.000026793 -0.000023708 216.1099999999999 AuxInfo=1/0/N:13,10,16,14,11,12,15,9,8,6,7,5,3,1,2,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNNNCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s1s6s9;s2s7s9;s10;s3s5;s4s6s7;s8s14;s10;s10;s5;s13;s13;s13;s6;s7;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000257290 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1099999999999 0 1 AuxInfo=1/0/N:13,10,16,14,11,12,15,9,8,6,7,5,3,1,2,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNNNCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s1s6s9;s2s7s9;s10;s3s5;s4s6s7;s8s14;s10;s10;s5;s13;s13;s13;s6;s7;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2791.inp" -scrdir="/scratch/" chk=000257290-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 000257290 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000379 0.000108 0.049162 0.014176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.303046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.9376864826 184 432 184 60 60 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 28 28 28 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 0 216.1099999999999 AuxInfo=1/0/N:13,10,16,14,11,12,15,9,8,6,7,5,3,1,2,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNNNCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s1s6s9;s2s7s9;s10;s3s5;s4s6s7;s8s14;s10;s10;s5;s13;s13;s13;s6;s7;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850727 0.000000 3.396320 3.432472 0.000000 4.641157 4.646313 4.798919 0.000000 2.868588 2.856336 2.317065 5.431515 0.000000 2.311641 4.099337 3.501194 2.336766 3.644089 0.000000 4.100510 2.313490 3.490894 2.336182 3.637206 2.363209 0.000000 4.962603 4.682900 3.695753 7.953551 2.670894 6.202307 6.087318 0.000000 2.471440 2.466506 2.778398 4.236297 1.454118 2.515103 2.521450 4.112817 0.000000 3.201053 3.103531 4.324283 4.990857 2.484767 3.387707 3.369490 4.776765 1.573132 0.000000 1.254775 3.767045 2.911287 3.655322 2.452260 1.405768 2.852298 4.964734 1.553708 2.548496 0.000000 3.770349 1.254585 2.923419 3.651772 2.448912 2.848201 1.402504 4.818748 1.558729 2.499779 2.603560 0.000000 3.179380 4.514926 5.088665 6.136111 3.032799 4.203731 4.785677 4.816965 2.632538 1.542279 3.129541 3.927372 0.000000 3.302168 3.310347 1.273013 5.591210 1.369762 3.979516 3.966126 2.500690 2.441291 3.777597 2.982744 2.983473 4.337945 0.000000 3.632496 3.635639 3.804009 1.255971 4.189676 1.404494 1.405012 6.748863 2.981835 3.831089 2.522038 2.518633 5.000725 4.448840 0.000000 4.415548 4.433826 2.474884 7.106616 2.441504 5.462809 5.453098 1.479288 3.806634 4.903350 4.375251 4.382039 5.174857 1.535616 5.980919 0.000000 4.197989 2.720559 4.680377 5.585435 2.741637 4.262641 3.658582 4.670252 2.162771 1.106921 3.480723 2.593453 2.189051 4.023867 4.445987 4.997614 0.000000 3.528030 3.459210 4.917551 4.447585 3.418507 3.152195 3.149698 5.847724 2.184257 1.106746 2.752113 2.721061 2.180198 4.601354 3.437818 5.859914 1.777776 0.000000 3.447552 3.402434 3.202347 6.377388 1.029407 4.531607 4.517539 2.126619 2.208221 2.659821 3.252747 3.234640 2.826997 2.039561 5.124509 2.492215 2.711211 3.736003 0.000000 3.492401 4.701436 5.002616 6.882023 2.791371 4.859897 5.351312 3.988690 2.950242 2.210328 3.603210 4.291261 1.104707 4.037168 5.683852 4.568783 2.541812 3.113330 2.245809 0.000000 2.523140 5.133775 5.123522 5.950132 3.375402 3.849436 4.976110 5.242934 2.899791 2.206508 2.808185 4.326289 1.102276 4.514915 4.883565 5.401909 3.117641 2.577297 3.344324 1.778817 0.000000 4.168491 5.151910 6.143570 6.762558 4.047018 5.006316 5.463271 5.671837 3.566867 2.172006 4.091820 4.670660 1.104931 5.385621 5.702610 6.176032 2.528713 2.475472 3.748357 1.781071 1.791053 0.000000 2.506201 5.117402 4.139608 2.527276 4.463021 1.025331 3.276798 6.918398 3.440717 4.219146 2.076884 3.869236 4.809932 4.697404 2.062466 6.110471 5.171872 3.918205 5.321041 5.487002 4.248887 5.578033 0.000000 5.117677 2.515092 4.133952 2.527004 4.455819 3.277678 1.025244 6.743413 3.448346 4.188164 3.873523 2.076847 5.670275 4.684383 2.063807 6.102455 4.288976 3.906364 5.301499 6.226490 5.937187 6.270851 4.099992 0.000000 4.318977 5.351583 2.836229 7.448153 3.053876 5.663025 6.059203 2.123286 4.339618 5.451715 4.560841 5.110930 5.511983 2.134706 6.364874 1.105564 5.717498 6.380687 3.116679 4.888802 5.540448 6.547381 6.151806 6.782403 0.000000 5.285386 4.620096 2.675871 7.401157 3.246427 6.030343 5.735562 2.182500 4.500751 5.693011 5.109061 4.744356 6.142256 2.143087 6.356033 1.108144 5.686332 6.599644 3.401123 5.578083 6.412816 7.129241 6.693601 6.236787 1.774560 0.000000 5.412973 5.681505 4.481594 8.791712 3.481621 6.916687 7.013357 1.022375 4.911107 5.468635 5.618695 5.761676 5.251146 3.318904 7.585235 2.121752 5.416272 6.556550 2.839057 4.306872 5.597346 6.059753 7.554360 7.711773 2.305750 2.792252 0.000000 5.717109 4.510891 4.139814 8.271394 3.116181 6.706518 6.235066 1.024158 4.469669 5.038598 5.542520 4.911562 5.243363 3.013035 7.077210 2.116714 4.708365 6.096913 2.557885 4.439371 5.830400 6.001591 7.508089 6.770910 2.967918 2.413161 1.696400 0.000000 C8H12N4O4 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 0 216.1099999999999 AuxInfo=1/0/N:13,10,16,14,11,12,15,9,8,6,7,5,3,1,2,4/E:(5,6)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1/rA:28O1O1O1O1NNNNCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s1s6s9;s2s7s9;s10;s3s5;s4s6s7;s8s14;s10;s10;s5;s13;s13;s13;s6;s7;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7723463 0.4064834 0.3745767 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= 7260 NPrTT= 37500 LenC2= 6737 LenP2D= 22711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.20D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -830.517396372843 -830.598751631317 -0.081355258473 -830.857731383826 -0.258979752509 -829.868633765719 0.989097618107 -830.933058240085 -1.064424474366 -831.001093018900 -0.068034778815 -831.013289096280 -0.012196077380 -831.014542991023 -0.001253894744 -831.014631710953 -0.000088719929 -831.014641695861 -0.000009984908 -831.014743375279 -0.000101679419 -831.014740958479 0.000002416800 -831.014743859204 -0.000002900725 -831.014743860052 -0.000000000848 -831.014743886982 -0.000000026930 -831.014743889421 -0.000000002439 -831.014743889537 -0.000000000115 -831.014743889564 -0.000000000028 -831.014743889562 0.000000000003 -831.014743890 19 8.273506534360e+02 -4.322539428752e+03 1.475236344944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 2.47D+02 9.46D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 1.53D+02 3.02D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 5.59D-01 8.19D-02. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 4.75D-04 3.34D-03. 61 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 1.59D-07 4.77D-05. 10 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 9.43D-12 2.83D-07. 3 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 2.32D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.383 10.270 113.720 3.482 -2.430 109.925 275.997 38.982 199.742 17.182 -11.255 216.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1628.200S 2018-02-16T10:39:56.000+01:00 -18.77207 -18.77144 -18.77138 -18.74215 -14.06965 -14.06875 -14.03185 -14.00876 -10.06806 -10.03979 -10.03926 -10.00264 -9.99499 -9.94904 -9.93426 -9.90193 -1.01079 -0.98465 -0.98373 -0.95434 -0.89591 -0.86403 -0.86032 -0.82730 -0.74690 -0.68348 -0.65127 -0.63131 -0.61167 -0.58717 -0.56297 -0.52910 -0.52803 -0.48487 -0.47264 -0.46290 -0.44292 -0.43764 -0.41756 -0.41184 -0.40248 -0.39359 -0.39269 -0.38492 -0.38337 -0.37253 -0.35941 -0.34937 -0.33980 -0.32769 -0.32171 -0.31922 -0.26707 -0.26263 -0.26030 -0.24983 -0.23512 -0.23376 -0.22101 -0.20292 -0.09389 -0.05807 -0.02934 -0.00399 0.03651 0.04616 0.06735 0.07203 0.08629 0.09689 0.09999 0.10573 0.11712 0.12024 0.12994 0.13834 0.14234 0.15177 0.15617 0.16115 0.16339 0.16977 0.18414 0.19217 0.19298 0.20671 0.22806 0.24035 0.24722 0.25405 0.26908 0.27785 0.28748 0.29497 0.30258 0.30573 0.31039 0.32231 0.32620 0.34780 0.35257 0.36960 0.37201 0.38864 0.39420 0.41487 0.42840 0.44047 0.44610 0.45469 0.47949 0.49123 0.49350 0.50099 0.51140 0.53211 0.54055 0.54186 0.56622 0.57113 0.58194 0.59062 0.59673 0.64210 0.68771 0.69566 0.71301 0.72555 0.75439 0.76841 0.78431 0.78852 0.79917 0.81668 0.83530 0.84785 0.85257 0.86304 0.87006 0.88580 0.90424 0.90846 0.91284 0.92123 0.95831 0.96248 0.97588 0.99889 1.02057 1.05406 1.07744 1.10225 1.10883 1.13649 1.15297 1.16327 1.19281 1.20195 1.24073 1.30154 1.40351 1.42081 1.43874 1.50345 1.62544 1.70273 1.74473 1.76638 22.31021 22.40068 22.43421 22.46222 22.57817 22.59264 22.61002 22.64349 31.42983 31.43862 31.45785 31.52680 41.50858 41.53341 41.56012 41.58259 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 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.210169 -0.208438 -0.281548 -0.226287 -0.423292 -0.367384 -0.360058 -0.629234 0.173917 -0.459208 0.187818 0.181008 -0.689762 0.278579 0.173840 -0.509717 0.256710 0.227318 0.362580 0.212379 0.259790 0.224002 0.365062 0.366627 0.252707 0.246246 0.299164 0.297353 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 O N N N N C C C C C C C C -0.210169 -0.208438 -0.281548 -0.226287 -0.060712 -0.002322 0.006569 -0.032717 0.173917 0.024819 0.187818 0.181008 0.006408 0.278579 0.173840 -0.010765 0.00000 1.72704870e+00 1.17413101e+00 6.69550523e-01 1.54383406e+02 1.02699954e+01 1.13720071e+02 3.48189999e+00 -2.43008594e+00 1.09924655e+02 -11.4642 -0.0009 -0.0006 -0.0004 3.7338 9.2114 36.8727 39.0935 68.1461 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 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 36.8461 38.9800 68.1355 86.0139 102.4021 112.7623 148.5790 154.6486 175.7220 182.1872 205.1415 250.9430 262.1473 298.4305 344.1971 348.6261 366.4051 395.8473 462.5430 480.8946 511.7394 556.1952 585.4013 615.9145 637.5940 653.4038 665.9356 697.1378 698.1457 748.8723 752.4014 774.4874 785.9326 809.9629 888.4814 917.1446 948.2890 986.4989 994.9662 1034.6356 1077.5809 1091.4339 1118.4736 1143.2113 1186.8734 1211.6791 1213.6041 1285.2217 1291.2341 1322.2295 1334.0445 1340.9847 1366.3582 1377.8857 1380.4493 1407.3416 1442.7179 1462.3134 1471.4583 1482.8680 1486.2545 1604.4323 1622.9257 1647.6723 1659.7269 1677.7059 2986.7155 2992.3260 2995.5925 3048.6863 3056.3452 3082.9773 3105.5085 3428.8879 3482.0794 3519.3770 3521.7090 3605.1591 3.7611 8.9789 5.9471 3.1006 2.0475 2.5856 4.9241 6.3169 4.1440 4.7541 2.3982 1.4692 1.4941 4.2791 7.4293 7.0327 8.4785 7.2312 4.6024 8.7839 5.1647 3.8786 5.0338 3.8003 2.7878 4.6626 2.1922 2.2216 2.7582 1.5217 1.2187 1.5329 1.7508 2.7472 2.5525 1.9711 2.3008 5.1294 3.6611 1.9714 3.3810 3.1199 2.3487 1.3083 2.8550 3.0077 2.8733 1.6230 1.2095 2.1326 1.5885 1.3729 9.9028 2.0971 1.4570 1.2156 1.2086 1.2504 1.2055 1.1778 1.2185 9.0715 7.1237 1.0996 9.9051 5.1148 1.0628 1.0546 1.0420 1.1021 1.0993 1.0993 1.0998 1.0779 1.0464 1.0758 1.0778 1.0983 0.0030 0.0080 0.0163 0.0135 0.0127 0.0194 0.0640 0.0890 0.0754 0.0930 0.0595 0.0545 0.0605 0.2245 0.5186 0.5036 0.6706 0.6676 0.5801 1.1968 0.7969 0.7069 1.0164 0.8494 0.6677 1.1728 0.5728 0.6361 0.7921 0.5028 0.4065 0.5417 0.6372 1.0619 1.1872 0.9769 1.2190 2.9411 2.1354 1.2434 2.3131 2.1897 1.7311 1.0074 2.3695 2.6017 2.4933 1.5795 1.1882 2.1967 1.6656 1.4546 10.8927 2.3458 1.6359 1.4185 1.4821 1.5753 1.5378 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