Gaussian 09 GINC-KIMIK2123 CBGUSER 000038280 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1366999999999 0 1 AuxInfo=1/0/N:15,9,16,17,11,14,10,8,5,7,6,13,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:29OOO1O1C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;;s2s9;s5;s1s3s7;s2s4s7;s6;s9;s11;s14s16;s9;s9;s8;s10;s10;s11;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17748.inp" -scrdir="/scratch/" chk=000038280.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 7 7 7 8 9 9 9 9 10 10 11 11 14 14 15 15 15 16 16 17 6 12 10 13 12 13 6 8 11 14 8 12 13 20 10 15 18 19 21 22 16 23 17 24 25 26 27 17 28 29 1.4085 1.3922 1.4314 1.3562 1.2262 1.2194 1.3911 1.4547 1.397 1.3935 1.3383 1.4802 1.4679 1.0857 1.521 1.5181 1.0966 1.0965 1.0964 1.0965 1.3979 1.0873 1.393 1.0856 1.0947 1.0944 1.0947 1.3966 1.0865 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 6 10 6 6 8 1 1 5 8 8 12 5 5 7 10 10 10 15 15 18 2 2 2 9 9 21 5 5 16 1 1 3 2 2 4 6 6 17 9 9 9 25 25 26 11 11 17 14 14 16 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 12 13 8 11 11 5 14 14 12 13 13 7 20 20 15 18 19 18 19 19 9 21 22 21 22 22 16 23 23 3 7 7 4 7 7 17 24 24 25 26 27 26 27 27 17 28 28 16 29 29 121.8429 115.2504 118.9285 118.8567 122.2148 120.545 117.6822 121.7727 121.7333 116.2246 122.0421 120.2697 117.3148 122.4146 111.8397 109.5866 109.5851 109.8487 109.8916 105.9156 108.8619 109.2034 109.2709 110.1281 110.1332 109.2234 120.0167 120.8519 119.1313 121.3979 116.6806 121.9215 127.9306 108.5681 123.5013 119.0075 120.8622 120.1303 111.0047 110.2836 111.0013 108.07 108.3022 108.0718 120.3186 119.836 119.8454 120.0277 120.0277 119.9446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 13 13 13 10 10 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 12 12 13 13 8 8 13 13 8 8 12 12 15 15 15 18 18 18 19 19 19 10 10 10 18 18 18 19 19 19 5 5 23 23 6 6 24 24 11 11 28 28 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 6 6 12 12 10 10 10 13 13 6 6 6 6 8 8 8 8 11 11 11 11 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 14 3 7 9 21 22 4 7 1 14 1 14 7 20 7 20 16 23 16 23 17 24 17 24 5 20 5 20 1 3 1 3 2 4 2 4 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 17 28 17 28 16 29 16 29 14 29 14 29 0.0143 -179.9797 179.9392 -0.0023 179.9969 59.7275 -59.687 0.007 -179.9689 -0.0142 179.9796 179.9773 -0.0289 0.0022 179.6615 -179.989 -0.3297 0.0159 -179.9851 -179.993 0.0061 -179.9904 0.0013 0.0156 -179.9926 0.0099 -179.6316 -179.9728 0.3857 -0.0099 -179.951 179.9718 0.0307 -150.0201 30.0027 29.9973 -149.98 -179.3888 -59.6922 60.8288 -57.3252 62.3714 -177.1076 58.4941 178.1908 -61.2882 60.2819 -179.974 -60.2298 -61.6314 58.1128 177.857 -177.7769 -58.0327 61.7115 0.0099 179.9881 -179.9892 -0.011 0.0108 179.9905 -179.981 -0.0013 -0.0234 179.9968 179.9984 0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 6943 LenP2D= 22880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00457 0.00523 0.00632 0.01065 0.01628 0.01797 0.01891 0.02036 0.02098 0.02122 0.02126 0.02130 0.02156 0.02165 0.02177 0.02223 0.02296 0.03787 0.04849 0.04967 0.05237 0.05454 0.05564 0.05652 0.06300 0.08178 0.11044 0.12059 0.13560 0.14692 0.15975 0.15987 0.16000 0.16001 0.16003 0.16017 0.16095 0.19949 0.21858 0.22014 0.22158 0.22571 0.23641 0.24209 0.24542 0.24993 0.25047 0.25191 0.26168 0.28943 0.30162 0.30671 0.32913 0.33967 0.34066 0.34075 0.34198 0.34275 0.34305 0.34503 0.34987 0.35158 0.35236 0.35270 0.35315 0.35456 0.36672 0.38776 0.41053 0.42216 0.43608 0.44180 0.46054 0.46151 0.46684 0.49528 0.54190 0.58991 0.88290 0.93161 RFO step: Lambda=-2.16948625D-07. 1 2 3 0.00204222 0.00000597 0.00000000 0.00000337 0.00000202 0.00000202 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.62520 2.80011 2.82784 2.60669 2.33713 2.38340 2.69883 2.71439 2.69559 2.66823 2.62427 2.78908 2.83377 2.07297 2.88811 2.91961 2.08889 2.08900 2.09023 2.09037 2.65089 2.07101 2.66035 2.06632 2.09039 2.08640 2.09050 2.69194 2.06788 2.06968 2.15292 2.02529 2.05328 2.07148 2.15843 2.10708 2.05691 2.11919 2.11385 2.02456 2.14477 2.14616 2.09485 2.04217 1.93946 1.90364 1.90341 1.92655 1.92601 1.86298 1.86291 1.89122 1.89219 1.96342 1.96387 1.88782 2.09921 2.07716 2.10681 2.00683 1.99304 2.28331 2.15393 1.98588 2.14336 2.07160 2.08185 2.12974 1.94482 1.93048 1.94474 1.87968 1.88149 1.87987 2.09298 2.09914 2.09107 2.11191 2.08324 2.08803 -0.00068 3.14151 3.13333 -0.00516 -3.12227 1.04239 -1.00265 0.00453 3.13966 0.00301 -3.13920 -3.14063 0.00035 0.00100 3.14100 -3.13844 0.00156 -0.00005 -3.14130 3.13937 -0.00188 3.14058 -0.00053 -0.00041 -3.14152 -0.00733 3.13581 3.13720 -0.00284 0.00898 -3.12889 -3.13575 0.00956 -3.09671 0.03847 0.04788 -3.10013 -3.14118 -1.06913 1.06852 -1.01341 1.05863 -3.08690 1.01506 3.08710 -1.05843 1.05185 -3.14098 -1.05044 -1.06253 1.02783 3.11837 -3.11761 -1.02725 1.06329 -0.00017 -3.14152 3.14107 -0.00028 0.00018 -3.14119 3.14127 -0.00010 0.00011 3.14148 3.14146 -0.00036 0.00002 0.00008 0.00017 -0.00002 -0.00003 -0.00009 -0.00003 0.00004 0.00000 0.00001 -0.00003 0.00006 0.00011 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00006 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00006 -0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00023 0.00010 0.00096 -0.00022 -0.00015 -0.00010 -0.00008 0.00000 -0.00005 0.00008 -0.00009 0.00012 -0.00018 -0.00001 -0.00019 -0.00007 -0.00004 -0.00003 -0.00010 -0.00018 -0.00008 -0.00003 -0.00016 0.00000 -0.00004 -0.00006 -0.00006 0.00001 -0.00002 -0.00004 -0.00010 -0.00037 -0.00001 0.00009 -0.00008 0.00014 0.00005 -0.00018 0.00001 -0.00011 0.00011 -0.00005 0.00012 -0.00007 0.00003 0.00006 0.00011 -0.00008 -0.00009 -0.00002 -0.00036 -0.00059 -0.00039 0.00018 0.00049 0.00058 0.00002 0.00001 -0.00003 0.00006 -0.00003 -0.00003 0.00022 -0.00003 -0.00019 0.00015 -0.00011 -0.00004 0.00000 -0.00020 0.00008 0.00002 0.00006 0.00005 -0.00003 0.00003 -0.00001 -0.00004 0.00009 -0.00005 -0.00075 -0.00066 0.00088 0.00067 0.00353 0.00385 0.00370 -0.00082 -0.00057 0.00040 0.00031 0.00020 0.00010 -0.00004 -0.00024 0.00018 -0.00002 0.00003 -0.00008 -0.00019 -0.00029 -0.00022 -0.00020 -0.00012 -0.00010 0.00000 0.00019 -0.00023 -0.00004 -0.00029 -0.00054 -0.00005 -0.00029 -0.00209 -0.00183 -0.00232 -0.00207 0.00083 -0.00001 0.00125 0.00080 -0.00005 0.00121 0.00086 0.00002 0.00128 -0.00031 -0.00042 -0.00044 -0.00035 -0.00046 -0.00048 -0.00022 -0.00032 -0.00035 -0.00013 -0.00010 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00011 0.00014 0.00008 0.00010 0.00010 0.00008 0.00032 0.00003 0.00003 -0.00001 -0.00006 0.00007 0.00000 -0.00001 -0.00002 0.00001 0.00037 -0.00002 -0.00004 0.00013 0.00002 0.00001 0.00000 0.00002 0.00006 0.00001 0.00007 0.00000 0.00002 0.00006 0.00002 0.00001 0.00001 0.00003 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00008 0.00002 0.00007 -0.00009 0.00002 0.00007 0.00010 -0.00021 0.00011 0.00013 -0.00005 -0.00001 -0.00002 -0.00001 -0.00005 0.00013 -0.00007 0.00017 -0.00017 0.00005 -0.00010 -0.00001 0.00000 0.00001 -0.00008 0.00001 0.00007 -0.00015 0.00021 -0.00006 -0.00006 0.00006 0.00000 0.00002 0.00009 0.00000 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00044 0.00033 -0.00033 -0.00034 0.00329 0.00345 0.00351 -0.00028 -0.00021 -0.00013 -0.00001 -0.00001 0.00010 -0.00027 0.00014 -0.00039 0.00002 -0.00020 -0.00001 -0.00008 0.00011 0.00014 0.00006 0.00002 -0.00005 0.00036 -0.00004 0.00029 -0.00011 -0.00005 -0.00007 0.00002 0.00000 -0.00130 -0.00123 -0.00137 -0.00130 0.00054 0.00044 0.00022 0.00057 0.00047 0.00025 0.00048 0.00038 0.00016 0.00003 0.00005 0.00006 0.00002 0.00004 0.00005 0.00009 0.00012 0.00012 0.00018 0.00012 -0.00002 -0.00008 -0.00005 -0.00006 0.00003 0.00002 -0.00005 -0.00004 0.00001 0.00001 -0.00012 0.00018 0.00128 -0.00019 -0.00012 -0.00011 -0.00013 0.00007 -0.00005 0.00007 -0.00011 0.00013 0.00019 -0.00002 -0.00022 0.00006 -0.00002 -0.00001 -0.00009 -0.00017 -0.00002 -0.00001 -0.00009 0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00038 0.00001 0.00009 -0.00009 0.00006 0.00006 -0.00012 -0.00007 -0.00010 0.00017 0.00005 -0.00009 0.00003 0.00016 0.00000 0.00010 -0.00009 -0.00011 -0.00007 -0.00023 -0.00066 -0.00022 0.00001 0.00054 0.00048 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00007 0.00018 -0.00025 0.00009 -0.00005 -0.00004 0.00003 -0.00011 0.00007 -0.00002 0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00005 -0.00003 -0.00031 -0.00033 0.00055 0.00033 0.00682 0.00730 0.00721 -0.00110 -0.00078 0.00028 0.00029 0.00019 0.00021 -0.00031 -0.00009 -0.00021 0.00000 -0.00018 -0.00009 -0.00027 -0.00018 -0.00008 -0.00014 -0.00010 -0.00016 0.00036 0.00015 0.00005 -0.00015 -0.00034 -0.00061 -0.00002 -0.00029 -0.00338 -0.00306 -0.00369 -0.00337 0.00138 0.00043 0.00148 0.00137 0.00042 0.00147 0.00134 0.00040 0.00144 -0.00029 -0.00037 -0.00038 -0.00034 -0.00042 -0.00043 -0.00013 -0.00021 -0.00022 0.00005 0.00003 -0.00004 -0.00007 -0.00003 -0.00007 0.00002 -0.00001 0.00006 0.00009 0.00008 0.00012 2.62508 2.80029 2.82912 2.60649 2.33701 2.38329 2.69869 2.71446 2.69554 2.66830 2.62416 2.78920 2.83396 2.07294 2.88788 2.91967 2.08887 2.08899 2.09013 2.09020 2.65087 2.07100 2.66026 2.06632 2.09036 2.08640 2.09046 2.69196 2.06787 2.06966 2.15288 2.02491 2.05328 2.07156 2.15833 2.10714 2.05697 2.11907 2.11378 2.02446 2.14494 2.14622 2.09476 2.04220 1.93962 1.90364 1.90351 1.92645 1.92591 1.86291 1.86268 1.89056 1.89197 1.96343 1.96441 1.88829 2.09922 2.07717 2.10679 2.00679 1.99304 2.28335 2.15400 1.98606 2.14311 2.07168 2.08180 2.12970 1.94484 1.93038 1.94481 1.87966 1.88151 1.87988 2.09293 2.09917 2.09108 2.11189 2.08329 2.08800 -0.00099 3.14118 3.13388 -0.00483 -3.11545 1.04969 -0.99544 0.00342 3.13888 0.00329 -3.13890 -3.14044 0.00055 0.00069 3.14091 -3.13865 0.00156 -0.00023 -3.14138 3.13909 -0.00206 3.14050 -0.00066 -0.00051 3.14151 -0.00697 3.13596 3.13726 -0.00299 0.00864 -3.12950 -3.13577 0.00927 -3.10010 0.03540 0.04419 -3.10350 -3.13980 -1.06870 1.07000 -1.01204 1.05905 -3.08543 1.01640 3.08750 -1.05698 1.05156 -3.14135 -1.05082 -1.06286 1.02741 3.11794 -3.11774 -1.02746 1.06306 -0.00013 -3.14150 3.14103 -0.00034 0.00015 -3.14126 3.14130 -0.00011 0.00017 3.14158 3.14154 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000025 0.009728 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.774384e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 7 7 7 8 9 9 9 9 10 10 11 11 14 14 15 15 15 16 16 17 6 12 10 13 12 13 6 8 11 14 8 12 13 20 10 15 18 19 21 22 16 23 17 24 25 26 27 17 28 29 1.3892 1.4818 1.4964 1.3794 1.2368 1.2612 1.4282 1.4364 1.4264 1.412 1.3887 1.4759 1.4996 1.097 1.5283 1.545 1.1054 1.1055 1.1061 1.1062 1.4028 1.0959 1.4078 1.0934 1.1062 1.1041 1.1062 1.4245 1.0943 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 A49 A50 6 10 6 6 8 1 1 5 8 8 12 5 5 7 10 10 10 15 15 18 2 2 2 9 9 21 5 5 16 1 1 3 2 2 4 6 6 17 9 9 9 25 25 26 11 11 17 14 14 16 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 12 13 8 11 11 5 14 14 12 13 13 7 20 20 15 18 19 18 19 19 9 21 22 21 22 22 16 23 23 3 7 7 4 7 7 17 24 24 25 26 27 26 27 27 17 28 28 16 29 29 123.3533 116.0404 117.6442 118.687 123.6687 120.7268 117.8525 121.4207 121.1148 115.9986 122.8864 122.9662 120.0259 117.0078 111.1228 109.0703 109.0573 110.383 110.3525 106.7409 106.7367 108.3588 108.4144 112.4954 112.5217 108.1639 120.2759 119.0127 120.7114 114.9826 114.1928 130.8243 123.411 113.7825 122.8055 118.6938 119.281 122.0252 111.4299 110.6086 111.4251 107.6976 107.8014 107.7087 119.9188 120.2716 119.8096 121.0038 119.3608 119.6354 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 6 6 13 13 13 10 10 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 12 12 13 13 8 8 13 13 8 8 12 12 15 15 15 18 18 18 19 19 19 10 10 10 18 18 18 19 19 19 5 5 23 23 6 6 24 24 11 11 28 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 6 6 12 12 10 10 10 13 13 6 6 6 6 8 8 8 8 11 11 11 11 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 14 3 7 9 21 22 4 7 1 14 1 14 7 20 7 20 16 23 16 23 17 24 17 24 5 20 5 20 1 3 1 3 2 4 2 4 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 17 28 17 28 16 29 16 29 14 29 14 -0.0389 179.9952 179.5263 -0.2958 -178.8926 59.7246 -57.4476 0.2594 179.8894 0.1725 -179.8629 -179.9447 0.0199 0.0573 179.9661 -179.8191 0.0897 -0.0028 -179.9832 179.8724 -0.1079 179.9421 -0.0302 -0.0235 180.0042 -0.4198 179.6688 179.7485 -0.1629 0.5148 -179.2722 -179.6654 0.5476 -177.4285 2.204 2.7431 -177.6243 -179.9761 -61.2569 61.2217 -58.0641 60.6551 -176.8663 58.1589 176.8781 -60.6433 60.2665 -179.9651 -60.1858 -60.8782 58.8902 178.6695 -178.6258 -58.8574 60.9219 -0.01 -179.9959 179.97 -0.0159 0.0103 -179.9771 179.9817 -0.0056 0.0063 179.9936 179.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,9,16,17,11,14,10,8,5,7,6,13,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:29OOO1O1C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;;s2s9;s5;s1s3s7;s2s4s7;s6;s9;s11;s14s16;s9;s9;s8;s10;s10;s11;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121726 0.000000 2.284885 2.562801 0.000000 4.782819 2.315061 4.054467 0.000000 2.431194 4.668461 4.076284 4.235207 0.000000 1.408521 4.904999 3.567635 5.021938 1.391106 0.000000 2.445420 2.293849 2.369419 2.370148 2.422732 2.802841 0.000000 2.811236 3.460247 3.573633 2.797564 1.454682 2.451325 1.338260 0.000000 6.162564 2.402023 4.161904 4.231055 7.020538 7.130825 4.680067 5.840787 0.000000 5.542202 1.431358 3.803623 2.736687 5.988087 6.319563 3.624944 4.677653 1.520958 0.000000 3.697577 5.907493 5.472659 5.142727 1.397033 2.400573 3.704742 2.496909 8.259433 7.154895 0.000000 1.392232 2.764523 1.226211 3.657974 2.850075 2.447743 1.480231 2.462890 4.840122 4.170261 4.246539 0.000000 3.809140 1.356206 2.914475 1.219431 3.744365 4.269571 1.467866 2.383623 3.655818 2.354619 4.879746 2.578995 0.000000 2.397823 6.258547 4.682707 6.394027 2.432812 1.393525 4.196011 3.747221 8.420203 7.682264 2.799377 3.691485 5.663033 0.000000 7.659333 3.759244 5.629129 5.168676 8.408303 8.601916 6.050290 7.150974 1.518078 2.517095 9.600345 6.317179 4.865672 9.910978 0.000000 4.175893 7.073921 6.261325 6.487074 2.420645 2.767702 4.843284 3.769116 9.399971 8.385699 1.397851 5.067943 6.135616 2.416257 10.793984 0.000000 3.673685 7.223565 5.933880 7.020899 2.801755 2.401071 5.040198 4.255784 9.471277 8.615784 2.423969 4.847224 6.463341 1.393031 10.933477 1.396632 0.000000 5.885144 2.630541 3.700263 4.634012 7.083986 7.003969 4.743557 6.016211 1.096600 2.152696 8.401421 4.600242 3.916314 8.237164 2.153500 9.460061 9.388116 0.000000 6.066328 2.639671 4.236891 4.636398 6.933861 7.002180 4.754876 5.849401 1.096536 2.152629 8.144936 4.848040 3.923153 8.235821 2.153997 9.231645 9.272246 1.750544 0.000000 3.895960 3.823593 4.489521 2.552844 2.178139 3.414174 2.127758 1.085697 6.118660 4.815357 2.706384 3.466429 2.599878 4.605375 7.293215 4.097735 4.871262 6.451749 6.162634 0.000000 5.920617 2.069600 4.136336 2.707036 6.344661 6.699738 3.967359 5.005768 2.159418 1.096395 7.498480 4.534414 2.629729 8.070486 2.765432 8.747886 8.998657 2.504965 3.063804 5.095919 0.000000 6.089935 2.070500 4.619260 2.707274 6.160076 6.683550 3.968687 4.787977 2.159538 1.096469 7.191637 4.776943 2.630501 8.054389 2.774560 8.482091 8.860960 3.063714 2.497937 4.707065 1.787724 0.000000 4.591599 6.142552 6.124006 5.029302 2.166044 3.394992 4.075371 2.746233 8.471701 7.259705 1.087266 4.912726 5.005250 3.886471 9.719521 2.148461 3.402043 8.731577 8.386689 2.504187 7.572005 7.152379 0.000000 2.623788 6.709512 4.797272 7.118826 3.416006 2.161591 4.828388 4.612573 8.724773 8.138663 3.884966 4.014976 6.282403 1.085590 10.234927 3.401082 2.153429 8.424538 8.519948 5.549836 8.530603 8.611660 4.972055 0.000000 7.982962 4.087380 5.898374 5.203781 8.717619 8.934139 6.310869 7.421516 2.166650 2.781925 9.912278 6.608338 5.053632 10.263687 1.094726 11.130727 11.288782 2.513536 3.070552 7.533823 2.579604 3.146064 10.008781 10.595611 0.000000 8.221314 4.554303 6.127063 6.179084 9.170276 9.247687 6.837267 7.984578 2.157386 3.466051 10.398124 6.930301 5.764081 10.505806 1.094446 11.537460 11.586323 2.480154 2.480268 8.203673 3.765980 3.772361 10.579850 10.743262 1.771863 0.000000 8.119658 4.093302 6.254070 5.205461 8.594499 8.932999 6.319541 7.285053 2.166560 2.781438 9.692886 6.785827 5.058815 10.262952 1.094663 10.934725 11.191566 3.070153 2.514577 7.284128 3.131330 2.589165 9.705114 10.673127 1.774640 1.771832 0.000000 5.262331 8.026513 7.333779 7.272286 3.403936 3.854172 5.811013 4.648670 10.357100 9.296867 2.155364 6.131985 7.032293 3.399409 11.721124 1.086471 2.154369 10.466708 10.179209 4.795064 9.650388 9.318669 2.467696 4.296818 12.057306 12.489216 11.805252 0.000000 4.548173 8.258730 6.832394 8.103950 3.887862 3.389046 6.100183 5.341877 10.470709 9.662119 3.406764 5.805619 7.534558 2.152777 11.947351 2.155133 1.086117 10.349978 10.243422 5.941508 10.050401 9.923851 4.294249 2.481477 12.314334 12.568142 12.224014 2.479477 0.000000 1.4222973 0.2119979 0.1899046 -10.03270 -9.99539 -9.94776 -9.94623 -9.94449 -9.94221 -9.93324 -9.93295 -9.92949 -9.92660 -9.89083 -9.88319 -1.04199 -1.03567 -0.96376 -0.95793 -0.82351 -0.78362 -0.73110 -0.71519 -0.71141 -0.65558 -0.61502 -0.60551 -0.58887 -0.55104 -0.52986 -0.52532 -0.49980 -0.46708 -0.45702 -0.45236 -0.43503 -0.42361 -0.42207 -0.41042 -0.40243 -0.39530 -0.38044 -0.37804 -0.36671 -0.35601 -0.35450 -0.34429 -0.32779 -0.32229 -0.31780 -0.31441 -0.30058 -0.29313 -0.29160 -0.26230 -0.24874 -0.23835 -0.22895 -0.22464 -0.11383 -0.06251 -0.04998 -0.03364 0.04384 0.05304 0.07540 0.08905 0.09469 0.10366 0.10867 0.11923 0.12407 0.12577 0.12805 0.14699 0.15898 0.16436 0.17131 0.17875 0.18124 0.19443 0.19943 0.20572 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.77352 0.32357 0.84790 0.88967 0.82365 -0.03707 0.01566 0.18392 1.17424 0.81382 0.75385 0.44740 0.93337 0.90456 0.81735 -0.02380 -0.06289 0.22847 1.17439 0.81377 0.75898 0.57583 0.92563 0.97612 0.71456 0.03823 0.18576 0.19621 1.17422 0.81426 0.72614 0.59626 0.86529 0.89403 0.93087 0.05069 0.14235 0.19909 1.17434 0.81418 0.75022 0.58426 0.71122 0.93286 0.97690 -0.01616 0.11661 0.18210 1.17435 0.81401 0.75434 0.55094 0.92441 0.94845 0.75772 0.05827 0.18089 0.23060 1.17447 0.81386 0.79585 0.21313 0.80541 0.91575 0.77713 0.09715 0.15676 0.15751 1.17444 0.81381 0.80084 0.19211 0.89400 0.85138 0.77206 0.08739 0.09802 0.14511 1.17431 0.81406 0.75186 0.53093 0.90840 0.96040 0.78093 0.03603 0.16484 0.22782 1.17420 0.81438 0.72585 0.67033 0.87672 0.92420 0.92751 0.13401 0.21743 0.21689 1.17436 0.81411 0.75399 0.52524 0.93607 0.92719 0.76682 0.09984 0.02070 0.23558 1.17439 0.81411 0.75897 0.52381 0.94634 0.92533 0.74764 0.11677 -0.02722 0.22669 0.51522 0.25333 0.51659 0.26753 0.51365 0.20079 0.51723 0.26076 0.51788 0.26917 0.51794 0.23188 0.51318 0.21355 0.51470 0.27209 0.51448 0.25634 0.51498 0.27507 0.51871 0.23917 0.51814 0.23538 2.8502 -2.0551 -1.7332 3.9180 -70.2914 -104.6203 -100.1777 -1.4211 0.9958 2.1911 21.4051 -12.9238 -8.4812 -1.4211 0.9958 2.1911 69.8618 -6.2628 9.9074 49.1118 8.4240 -14.1557 -0.2915 4.0923 -12.7462 -1.0234 -5633.8845 -892.2192 -203.5365 4.0584 -64.7669 -21.8931 14.3564 -11.3570 -0.0759 -1152.6476 -1139.0798 -188.7774 16.1040 7.8746 4.3987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,9,16,17,11,14,10,8,5,7,6,13,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:29OOO1O1C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;;s2s9;s5;s1s3s7;s2s4s7;s6;s9;s11;s14s16;s9;s9;s8;s10;s10;s11;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.329204 0.000000 2.296325 2.768659 0.000000 4.909199 2.325818 4.371162 0.000000 2.448863 4.892271 4.160609 4.233262 0.000000 1.389198 5.128505 3.586915 5.094043 1.428157 0.000000 2.483218 2.412417 2.468706 2.426688 2.482453 2.856438 0.000000 2.805514 3.660474 3.677894 2.798310 1.436395 2.450812 1.388706 0.000000 6.451824 2.427399 4.406641 4.239102 7.309986 7.432247 4.828557 6.083850 0.000000 5.825423 1.496429 4.156417 2.746371 6.222695 6.586113 3.788921 4.889011 1.528321 0.000000 3.734728 6.168561 5.583945 5.127112 1.426445 2.455643 3.798770 2.523845 8.594891 7.409810 0.000000 1.481753 2.857935 1.236758 3.767134 2.933593 2.527633 1.475915 2.495019 4.986612 4.353716 4.359541 0.000000 3.900179 1.379400 3.115508 1.261240 3.809601 4.352315 1.499568 2.450081 3.710467 2.440166 4.970252 2.613520 0.000000 2.399238 6.507804 4.692797 6.480300 2.477050 1.411969 4.267954 3.761661 8.764769 7.978214 2.849349 3.792165 5.764276 0.000000 7.979916 3.819881 5.950508 5.206670 8.697579 8.917433 6.226977 7.401835 1.544991 2.534678 9.925012 6.507237 4.962393 10.269284 0.000000 4.208532 7.345649 6.345368 6.492001 2.453617 2.819538 4.935774 3.791852 9.762343 8.660817 1.402790 5.187461 6.231655 2.465177 11.147425 0.000000 3.682119 7.484380 5.967066 7.065192 2.832462 2.425761 5.116991 4.267129 9.831733 8.903835 2.447538 4.952461 6.558420 1.407798 11.296615 1.424512 0.000000 6.246636 2.635432 4.105201 4.635713 7.326978 7.314186 4.880154 6.191078 1.105393 2.159075 8.656935 4.827343 3.949662 8.598139 2.190557 9.759050 9.727172 0.000000 6.256789 2.636053 4.168315 4.616685 7.297896 7.302189 4.871627 6.161463 1.105450 2.158950 8.614815 4.848974 3.939306 8.585132 2.190210 9.719201 9.700208 1.774224 0.000000 3.902407 3.934709 4.578821 2.383120 2.200791 3.452145 2.124946 1.096967 6.269696 4.910639 2.786248 3.470118 2.571022 4.667366 7.441086 4.179299 4.941279 6.492937 6.450184 0.000000 6.251049 2.122598 4.730086 2.707571 6.432474 6.910612 4.104078 5.065189 2.202909 1.106100 7.538725 4.817267 2.707500 8.307646 2.827790 8.826431 9.159305 2.537303 3.100969 4.953982 0.000000 6.261123 2.123372 4.785430 2.674352 6.398755 6.897572 4.093645 5.028352 2.203293 1.106176 7.489575 4.839014 2.692065 8.293827 2.827938 8.781648 9.130134 3.101327 2.537487 4.897006 1.791626 0.000000 4.622402 6.370094 6.238366 4.945172 2.179958 3.446438 4.148737 2.764481 8.767132 7.462739 1.095933 5.002096 5.062925 3.945238 9.996229 2.176970 3.447297 8.914012 8.862189 2.575659 7.503130 7.440603 0.000000 2.610273 6.930355 4.754303 7.218258 3.458714 2.167839 4.879220 4.618396 9.048205 8.424804 3.942622 4.091984 6.370158 1.093448 10.582044 3.467002 2.193203 8.801061 8.799584 5.599578 8.812420 8.810727 5.038440 0.000000 8.375845 4.168321 6.427414 5.265624 8.941294 9.247824 6.506473 7.609327 2.204425 2.808225 10.118110 6.901723 5.177010 10.616574 1.106187 11.374108 11.593479 2.558070 3.116751 7.560739 2.650325 3.198142 10.123768 10.978300 0.000000 8.557547 4.616173 6.401670 6.223713 9.502124 9.595893 7.020869 8.264264 2.192441 3.495573 10.780281 7.116078 5.860350 10.905817 1.104077 11.954315 12.005493 2.532004 2.531360 8.390649 3.838771 3.838730 10.919755 11.126454 1.784708 0.000000 8.382899 4.168126 6.467804 5.247889 8.916516 9.237586 6.499316 7.584264 2.204407 2.807537 10.080984 6.916419 5.168300 10.605295 1.106243 11.338861 11.569956 3.116992 2.557874 7.522904 3.197253 2.649671 10.076930 10.976513 1.787637 1.784879 0.000000 5.302604 8.312257 7.430322 7.271169 3.447773 3.913727 5.916956 4.689097 10.737135 9.577572 2.170916 6.260483 7.138378 3.450322 12.087406 1.094274 2.185519 10.763471 10.716533 4.900200 9.698856 9.645946 2.514123 4.367401 12.283398 12.926642 12.241129 0.000000 4.562349 8.529590 6.857860 8.160377 3.927675 3.418838 6.184129 5.362266 10.850296 9.964571 3.435928 5.917606 7.638715 2.166423 12.331238 2.184419 1.095226 10.714661 10.688370 6.022889 10.230261 10.202202 4.349116 2.524793 12.641755 13.012179 12.618586 2.510063 0.000000 1.4498606 0.2004940 0.1767834 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8001 NPrTT= 41434 LenC2= 6860 LenP2D= 22531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.22D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -802.091626218971 -801.865334119147 0.226292099824 -802.315227113138 -0.449892993990 -802.381192571977 -0.065965458839 -802.448671889426 -0.067479317449 -802.460387948553 -0.011716059127 -802.462625683209 -0.002237734656 -802.462899533688 -0.000273850479 -802.462920116961 -0.000020583273 -802.462922627366 -0.000002510406 -802.462962752419 -0.000040125052 -802.462962786228 -0.000000033809 -802.462962927906 -0.000000141678 -802.462963022382 -0.000000094476 -802.462963060865 -0.000000038483 -802.462963061864 -0.000000000999 -802.462963061936 -0.000000000073 -802.462963061952 -0.000000000015 -802.462963061925 0.000000000027 -802.462963062 19 7.998270554914e+02 -4.148076357521e+03 1.409108067389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 4160749568 MDV= 3981717267 LenX= 3981717267 LenY= 3981679190 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12134368e+00 -8.08522468e-01 -6.81875889e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021525197 0.010598112 -0.001530309 -0.001685215 0.005629087 -0.008080918 -0.007210818 0.033934941 0.007897468 -0.017308162 -0.050350827 0.014968989 -0.021033746 -0.020541447 0.000407037 -0.005804974 0.021672190 0.002992902 -0.003958955 0.012750912 0.001758712 0.044276252 -0.011320560 -0.005341072 0.007124435 0.006099211 -0.001124678 -0.028892732 -0.000696114 -0.002395633 0.014333216 -0.008776805 -0.002831521 -0.018560431 -0.028663014 -0.002461638 0.018858776 0.045153235 -0.006646386 0.001561646 0.013778710 0.000879844 -0.004054790 -0.001070382 -0.000202691 0.004206832 -0.015269318 -0.001873246 0.007456012 0.005279801 -0.000445639 0.002405636 0.004339842 0.004145137 0.002940895 0.000635334 -0.006112495 -0.004849493 -0.006044860 0.001049885 -0.001813869 -0.004603425 0.005961066 -0.001532944 -0.007985429 -0.001396987 -0.003413499 -0.005289529 -0.000014279 -0.002581074 0.005824847 0.000882564 -0.003673469 -0.001936651 0.006297593 -0.004734089 0.003731513 -0.001941685 -0.002914063 -0.006207181 -0.003683751 0.004286433 -0.003591466 -0.000849234 0.005046994 0.002919274 -0.000309037 0.050350827 0.012972238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.483291908305 -802.483328923957 -0.000037015652 -802.483324515201 0.000004408756 -802.483329251305 -0.000004736104 -802.483329420473 -0.000000169168 -802.483329428216 -0.000000007742 -802.483329428615 -0.000000000400 -802.483329428832 -0.000000000217 -802.483329428831 0.000000000001 -802.483329428855 -0.000000000024 -802.483329429 10 7.986933323932e+02 -4.099413026047e+03 1.385560365343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 4160749568 MDV= 3981717267 LenX= 3981717267 LenY= 3981679190 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S 1.13241 0.85923 0.95376 0.90478 0.99415 1.19963 1.22041 0.15948 0.37605 0.45949 1.13242 0.85921 0.95526 0.90075 0.97958 1.19022 1.24195 0.15987 0.36563 0.45239 1.13256 0.85908 0.98358 0.85347 1.18799 1.16678 1.01346 0.31349 0.28307 0.35603 1.13253 0.85917 0.97399 0.86238 1.30178 1.04422 1.03016 0.45032 0.22391 0.38947 1.17427 0.81393 0.75272 0.39705 0.92540 0.90534 0.81196 -0.13449 -0.25009 0.23248 1.17444 0.81378 0.77554 0.34743 0.85714 0.88228 0.79528 -0.04214 0.02412 0.18849 1.17430 0.81392 0.74721 0.48438 0.90866 0.88318 0.82901 -0.03400 -0.08741 0.25604 1.17444 0.81381 0.76031 0.60189 0.92694 0.97805 0.68307 0.00326 0.18773 0.19440 1.17426 0.81428 0.72559 0.61079 0.85164 0.87861 0.93941 0.04956 0.12179 0.21252 1.17446 0.81414 0.75187 0.61081 0.68553 0.91116 0.97471 0.00203 0.10412 0.20463 1.17440 0.81403 0.75522 0.56137 0.91866 0.94214 0.74490 0.05484 0.17167 0.23611 1.17461 0.81379 0.79481 0.28161 0.76693 0.91420 0.76150 0.10989 0.13268 0.16468 1.17456 0.81385 0.79997 0.23797 0.87109 0.84543 0.74552 0.06296 0.08767 0.16663 1.17434 0.81409 0.75151 0.54504 0.89862 0.95467 0.77645 0.03784 0.15101 0.23831 1.17425 0.81440 0.72396 0.68562 0.86730 0.91661 0.92016 0.14270 0.21952 0.21549 1.17439 0.81416 0.75302 0.53793 0.93277 0.91676 0.76310 0.09157 0.02435 0.24266 1.17445 0.81413 0.75985 0.54175 0.94464 0.91577 0.72981 0.11616 -0.03367 0.23412 0.51156 0.26468 0.51167 0.26648 0.50550 0.20292 0.51244 0.26272 0.51223 0.26323 0.51369 0.23864 0.50920 0.22135 0.51029 0.27826 0.51047 0.26150 0.51028 0.27853 0.51443 0.24652 0.51424 0.24577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.259396 -0.237283 -0.149495 -0.267932 0.371435 0.183649 0.024711 -0.323898 -0.378455 -0.233445 -0.373335 0.085309 0.194349 -0.341880 -0.680006 -0.250696 -0.197014 0.223757 0.221853 0.291580 0.224839 0.224538 0.247663 0.269452 0.211447 0.228037 0.211184 0.239046 0.239983 0.00000 1.03936974e+00 -8.94414922e-01 -1.82733403e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6418 -2.2734 -0.0464 3.4856 -66.2531 -106.9013 -99.4490 -1.8712 0.3513 0.6319 24.6147 -16.0335 -8.5812 -1.8712 0.3513 0.6319 55.9496 -14.4268 39.0504 47.8756 2.3737 7.9124 -8.0626 0.4517 13.7071 -1.9067 -5885.9099 -972.7376 -134.4271 10.0379 -57.3553 -23.2304 18.7253 -63.6896 15.6268 -1229.8221 -1215.3530 -178.9227 0.4805 -22.1567 16.7101 0 -802.4833294 3.263E-9 4.559E-5 18.3004318,-11.9205203,-6.3799116,-1.3911805,0.2611804,0.4697936 C01 [X(C13H12O4)] 1.0393697 -0.8944149 -0.0182733 @ 0.000058332 0.000034914 -0.000032967 0.000154251 0.000060384 0.000086229 0.000042340 -0.000004017 0.000015901 0.000031646 0.000082667 -0.000006974 0.000061812 0.000042152 0.000001268 -0.000007075 -0.000046232 0.000019119 0.000110595 -0.000035649 -0.000009852 -0.000097871 0.000021808 -0.000010184 0.000038003 -0.000038146 0.000001282 -0.000191367 -0.000081243 -0.000062281 -0.000041212 -0.000010362 0.000011211 -0.000089974 0.000038795 -0.000001305 -0.000140994 -0.000107493 -0.000030141 -0.000003899 0.000002871 -0.000004360 0.000002063 -0.000005453 0.000001009 0.000023088 -0.000008720 -0.000002880 0.000004487 0.000001705 0.000000462 0.000003271 0.000015777 -0.000003950 -0.000008906 0.000014502 -0.000009407 0.000026183 -0.000006916 0.000007082 0.000004733 0.000030719 0.000014418 0.000020740 -0.000005845 0.000015512 0.000003153 -0.000004866 0.000005794 0.000007037 0.000000814 -0.000004984 -0.000006356 0.000003684 0.000002028 -0.000002294 0.000011843 -0.000002306 -0.000006252 -0.000000483 -0.000002537 0.000000561 -0.000006401 0.000004636 0.000003904 -0.000000808 -0.000001822 220.1366999999999 AuxInfo=1/0/N:15,9,16,17,11,14,10,8,5,7,6,13,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:29OOO1O1C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;;s2s9;s5;s1s3s7;s2s4s7;s6;s9;s11;s14s16;s9;s9;s8;s10;s10;s11;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000038280 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:15,9,16,17,11,14,10,8,5,7,6,13,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:29OOO1O1C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;;s2s9;s5;s1s3s7;s2s4s7;s6;s9;s11;s14s16;s9;s9;s8;s10;s10;s11;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19090.inp" -scrdir="/scratch/" chk=000038280-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000038280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 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| 0.000173 0.000048 0.112961 0.031358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.043604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.6759634017 194 456 194 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,9,16,17,11,14,10,8,5,7,6,13,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:29OOO1O1C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;;s2s9;s5;s1s3s7;s2s4s7;s6;s9;s11;s14s16;s9;s9;s8;s10;s10;s11;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.329204 0.000000 2.296325 2.768659 0.000000 4.909199 2.325818 4.371163 0.000000 2.448863 4.892271 4.160609 4.233261 0.000000 1.389198 5.128506 3.586915 5.094044 1.428158 0.000000 2.483218 2.412418 2.468706 2.426688 2.482453 2.856438 0.000000 2.805514 3.660474 3.677894 2.798310 1.436395 2.450812 1.388705 0.000000 6.451824 2.427399 4.406642 4.239102 7.309985 7.432247 4.828557 6.083849 0.000000 5.825423 1.496428 4.156418 2.746372 6.222694 6.586113 3.788921 4.889010 1.528321 0.000000 3.734728 6.168561 5.583945 5.127112 1.426445 2.455643 3.798769 2.523846 8.594891 7.409810 0.000000 1.481753 2.857934 1.236758 3.767135 2.933594 2.527634 1.475915 2.495019 4.986612 4.353716 4.359542 0.000000 3.900179 1.379400 3.115508 1.261240 3.809601 4.352315 1.499568 2.450080 3.710467 2.440165 4.970252 2.613520 0.000000 2.399238 6.507803 4.692796 6.480300 2.477051 1.411969 4.267953 3.761661 8.764769 7.978213 2.849349 3.792165 5.764276 0.000000 7.979917 3.819881 5.950509 5.206670 8.697579 8.917434 6.226978 7.401835 1.544992 2.534679 9.925012 6.507237 4.962393 10.269284 0.000000 4.208532 7.345650 6.345368 6.492002 2.453618 2.819538 4.935774 3.791852 9.762343 8.660818 1.402791 5.187462 6.231656 2.465177 11.147426 0.000000 3.682119 7.484380 5.967066 7.065193 2.832463 2.425761 5.116991 4.267129 9.831733 8.903835 2.447538 4.952461 6.558420 1.407798 11.296616 1.424512 0.000000 6.246636 2.635432 4.105201 4.635713 7.326978 7.314185 4.880154 6.191078 1.105394 2.159076 8.656934 4.827342 3.949662 8.598139 2.190558 9.759050 9.727171 0.000000 6.256789 2.636052 4.168315 4.616685 7.297896 7.302189 4.871627 6.161463 1.105450 2.158950 8.614815 4.848974 3.939306 8.585131 2.190210 9.719201 9.700209 1.774224 0.000000 3.902407 3.934709 4.578822 2.383120 2.200790 3.452145 2.124946 1.096968 6.269696 4.910639 2.786249 3.470118 2.571022 4.667365 7.441087 4.179299 4.941280 6.492937 6.450184 0.000000 6.251049 2.122597 4.730086 2.707571 6.432473 6.910612 4.104078 5.065188 2.202908 1.106099 7.538725 4.817267 2.707500 8.307646 2.827791 8.826431 9.159305 2.537303 3.100969 4.953982 0.000000 6.261123 2.123372 4.785431 2.674352 6.398755 6.897572 4.093646 5.028351 2.203293 1.106176 7.489575 4.839014 2.692065 8.293827 2.827938 8.781649 9.130134 3.101327 2.537487 4.897006 1.791626 0.000000 4.622401 6.370094 6.238365 4.945172 2.179957 3.446437 4.148736 2.764481 8.767131 7.462739 1.095933 5.002096 5.062925 3.945237 9.996229 2.176970 3.447297 8.914012 8.862189 2.575659 7.503130 7.440603 0.000000 2.610272 6.930355 4.754303 7.218259 3.458714 2.167839 4.879220 4.618396 9.048204 8.424804 3.942622 4.091984 6.370158 1.093449 10.582044 3.467003 2.193203 8.801061 8.799583 5.599579 8.812419 8.810727 5.038440 0.000000 8.375846 4.168320 6.427415 5.265625 8.941294 9.247824 6.506473 7.609327 2.204426 2.808225 10.118110 6.901723 5.177010 10.616573 1.106187 11.374108 11.593479 2.558071 3.116751 7.560739 2.650326 3.198141 10.123768 10.978300 0.000000 8.557547 4.616173 6.401670 6.223713 9.502124 9.595893 7.020869 8.264263 2.192441 3.495573 10.780281 7.116078 5.860350 10.905817 1.104077 11.954315 12.005493 2.532004 2.531360 8.390649 3.838771 3.838730 10.919755 11.126454 1.784707 0.000000 8.382900 4.168126 6.467805 5.247890 8.916516 9.237586 6.499317 7.584264 2.204407 2.807537 10.080984 6.916419 5.168300 10.605295 1.106242 11.338862 11.569956 3.116993 2.557874 7.522904 3.197252 2.649671 10.076930 10.976513 1.787636 1.784879 0.000000 5.302605 8.312257 7.430322 7.271169 3.447773 3.913727 5.916956 4.689098 10.737135 9.577573 2.170917 6.260484 7.138378 3.450322 12.087407 1.094274 2.185519 10.763472 10.716533 4.900200 9.698856 9.645947 2.514123 4.367402 12.283398 12.926643 12.241129 0.000000 4.562349 8.529590 6.857859 8.160377 3.927675 3.418837 6.184128 5.362265 10.850296 9.964571 3.435928 5.917606 7.638714 2.166422 12.331238 2.184419 1.095226 10.714660 10.688370 6.022888 10.230261 10.202202 4.349115 2.524794 12.641755 13.012178 12.618586 2.510063 0.000000 C13H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,9,16,17,11,14,10,8,5,7,6,13,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:29OOO1O1C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;;s2s9;s5;s1s3s7;s2s4s7;s6;s9;s11;s14s16;s9;s9;s8;s10;s10;s11;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4498604 0.2004940 0.1767834 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= 8001 NPrTT= 41434 LenC2= 6860 LenP2D= 22531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.22D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -802.123411564117 -802.191527276166 -0.068115712049 -802.268312251919 -0.076784975753 -801.628556762744 0.639755489176 -802.443754751635 -0.815197988891 -802.466535597399 -0.022780845764 -802.480128122830 -0.013592525431 -802.483061873781 -0.002933750951 -802.483252626902 -0.000190753121 -802.483270658697 -0.000018031795 -802.483315277081 -0.000044618384 -802.483314548946 0.000000728135 -802.483315555748 -0.000001006802 -802.483315538379 0.000000017369 -802.483315594829 -0.000000056451 -802.483315595903 -0.000000001073 -802.483315596160 -0.000000000257 -802.483315596169 -0.000000000010 -802.483315596166 0.000000000004 -802.483315596 19 7.986933948416e+02 -4.099413010931e+03 1.385560337091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 4160749568 MDV= 3981716947 LenX= 3981716947 LenY= 3981678870 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614148. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 8.02D+02 1.87D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.81D+02 3.59D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 1.20D+00 1.11D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 6.08D-04 2.88D-03. 65 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.81D-07 4.40D-05. 14 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.92D-11 3.76D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.94D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.021 11.048 150.426 -1.863 -0.166 73.316 518.624 49.645 346.842 -5.819 -0.552 113.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066.300S Sat May 6 07:33:31 2017 -18.82813 -18.80869 -18.76734 -18.76167 -10.04401 -10.03782 -9.99917 -9.95718 -9.95648 -9.95389 -9.95014 -9.94066 -9.94000 -9.93323 -9.93250 -9.89848 -9.89019 -1.02082 -1.01248 -0.95863 -0.93234 -0.81202 -0.77613 -0.72456 -0.70842 -0.70655 -0.64603 -0.61068 -0.60460 -0.58157 -0.54880 -0.52656 -0.51976 -0.49386 -0.46307 -0.45182 -0.44252 -0.42352 -0.42298 -0.41712 -0.40506 -0.39848 -0.39153 -0.38004 -0.37679 -0.36203 -0.35479 -0.35105 -0.34792 -0.32670 -0.31980 -0.31650 -0.30967 -0.29951 -0.29779 -0.29309 -0.25865 -0.24480 -0.23696 -0.23424 -0.22663 -0.12661 -0.06701 -0.05435 -0.03985 0.04407 0.04449 0.04922 0.08332 0.08799 0.09710 0.10189 0.11415 0.11584 0.11931 0.12057 0.13966 0.14778 0.15676 0.15899 0.17218 0.17434 0.18483 0.19074 0.19803 0.19993 0.21546 0.22011 0.22052 0.22310 0.22589 0.24358 0.25485 0.25544 0.26514 0.27375 0.28022 0.28177 0.28393 0.29202 0.29346 0.31485 0.31801 0.32758 0.33285 0.33622 0.34079 0.34749 0.35194 0.35435 0.36228 0.37056 0.38378 0.38550 0.39121 0.39563 0.40257 0.42775 0.43991 0.44850 0.45438 0.46906 0.47589 0.48213 0.49340 0.50304 0.51478 0.53635 0.55238 0.56278 0.58050 0.59076 0.61731 0.65545 0.66912 0.70201 0.71407 0.72690 0.73657 0.74459 0.75550 0.80903 0.83377 0.84182 0.85037 0.85576 0.86869 0.89744 0.91295 0.91942 0.93757 0.94475 0.96978 0.98294 0.99232 1.00341 1.03191 1.04103 1.07959 1.08054 1.09622 1.10298 1.11251 1.11564 1.13226 1.17504 1.19144 1.21468 1.24019 1.27990 1.33395 1.38194 1.44134 1.65367 1.68513 1.74184 1.77170 22.23541 22.41893 22.48308 22.49609 22.52369 22.55193 22.56428 22.59025 22.63484 22.64764 22.65320 22.72631 22.75552 41.50666 41.51362 41.55080 41.55706 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.259399 -0.237263 -0.149495 -0.267913 0.371440 0.183647 0.024716 -0.323906 -0.378342 -0.233481 -0.373338 0.085313 0.194311 -0.341887 -0.680024 -0.250701 -0.197009 0.223726 0.221823 0.291585 0.224847 0.224544 0.247666 0.269455 0.211443 0.228034 0.211181 0.239048 0.239981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.259399 -0.237263 -0.149495 -0.267913 0.371440 0.183647 0.024716 -0.032321 0.067207 0.215910 -0.125672 0.085313 0.194311 -0.072432 -0.029367 -0.011652 0.042972 0.00000 -1.04167315e+00 -8.89173998e-01 7.04102874e-02 2.81021134e+02 1.10483539e+01 1.50426081e+02 -1.86322511e+00 -1.66255302e-01 7.33156967e+01 -10.6009 -7.7809 -4.0505 -0.0011 -0.0009 -0.0008 9.1834 45.3080 50.7225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4465 45.2179 50.7032 60.1366 68.6549 98.3094 160.7128 175.2665 216.4776 219.5492 232.6739 295.0219 296.4220 318.4213 347.6905 397.8740 425.4736 449.4590 457.5121 545.3188 546.1431 579.8938 613.3294 662.4068 712.7790 733.7532 749.1055 752.5639 762.0942 769.3671 808.0300 843.6513 872.5773 875.3282 884.2244 895.7648 941.3574 952.7020 988.2380 994.5777 1022.4201 1049.1348 1078.8757 1117.8186 1136.1307 1140.4312 1171.9807 1201.8443 1210.9468 1224.1520 1265.5648 1279.1698 1288.8836 1310.3911 1353.8283 1371.4769 1395.3985 1407.5066 1435.7223 1468.1310 1475.3929 1476.8211 1480.3958 1489.4674 1555.0069 1576.1305 1600.5356 1623.1021 1706.1279 2979.0775 2997.2266 3010.1887 3047.2596 3063.6551 3085.0643 3088.1075 3136.6308 3137.9394 3147.5832 3168.8035 3181.5166 4.8312 2.2817 3.5529 4.4441 4.3881 5.7858 3.5783 4.7761 2.1843 1.5305 5.3991 5.4980 5.0489 5.7492 9.1978 4.4945 7.4535 5.6001 3.0439 7.3207 3.8466 6.6875 8.0711 9.4309 8.1007 7.8515 3.7826 1.1178 4.8752 1.3710 6.4133 10.4655 1.4208 1.1586 3.0572 4.2365 3.0796 1.3553 1.4041 1.3828 2.1029 2.8886 4.3111 1.7603 2.2213 1.4648 1.1133 2.2565 2.9560 1.2640 1.8178 1.1022 1.8136 1.6714 2.4023 1.6360 1.2128 9.1818 2.5574 1.0788 2.9265 1.0579 1.0421 1.0873 6.8026 10.1399 6.9831 7.2468 12.8092 1.0362 1.0577 1.0597 1.1019 1.1041 1.0988 1.1050 1.0900 1.0897 1.0903 1.0957 1.0988 0.0001 0.0027 0.0054 0.0095 0.0122 0.0329 0.0545 0.0864 0.0603 0.0435 0.1722 0.2819 0.2614 0.3435 0.6551 0.4192 0.7950 0.6665 0.3754 1.2826 0.6760 1.3250 1.7888 2.4381 2.4249 2.4906 1.2506 0.3730 1.6683 0.4781 2.4671 4.3887 0.6374 0.5230 1.4083 2.0028 1.6079 0.7248 0.8079 0.8059 1.2952 1.8733 2.9565 1.2959 1.6893 1.1224 0.9009 1.9203 2.5539 1.1160 1.7154 1.0626 1.7751 1.6909 2.5943 1.8130 1.3913 10.7172 3.1059 1.3700 3.7533 1.3594 1.3456 1.4212 9.6914 14.8411 10.5397 11.2483 21.9683 5.4185 5.5984 5.6572 6.0286 6.1059 6.1615 6.2087 6.3182 6.3217 6.3644 6.4826 6.5528 2.9143 0.9597 0.3094 1.8414 0.2582 0.0041 0.8076 2.1698 0.8158 0.7707 3.2327 6.1610 7.2719 16.2211 0.2342 1.8569 0.1646 0.3201 8.3567 0.3143 0.2292 28.1229 6.4338 0.4234 14.7475 12.1484 0.4703 11.2209 2.6150 110.2913 42.9613 33.8226 2.5750 2.0795 13.2975 8.9350 107.8441 0.0471 13.1903 4.1605 3.6409 18.3422 75.5649 16.1380 5.0971 0.5643 4.2971 601.6595 31.4127 0.5998 9.4317 0.0096 35.1432 38.7048 1.7185 3.0404 12.3360 2.3018 29.2669 3.5205 10.6902 4.6251 13.0997 19.6096 153.7763 127.5697 16.0883 185.0015 481.0361 36.2991 12.6133 25.9275 4.4415 0.5707 39.7261 85.0945 0.7280 0.1662 7.8363 16.2903 11.3534 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.24 0.00 -0.01 0.21 0.00 0.00 -0.02 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AuxInfo=1/0/N:15,9,16,17,11,14,10,8,5,7,6,13,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:29OOO1O1C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;;s2s9;s5;s1s3s7;s2s4s7;s6;s9;s11;s14s16;s9;s9;s8;s10;s10;s11;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19090.inp" -scrdir="/scratch/" chk=000038280-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000038280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 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| 0.000173 0.000048 0.112961 0.031358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.043604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.6759634017 194 456 194 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,9,16,17,11,14,10,8,5,7,6,13,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:29OOO1O1C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;;s2s9;s5;s1s3s7;s2s4s7;s6;s9;s11;s14s16;s9;s9;s8;s10;s10;s11;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.329204 0.000000 2.296325 2.768659 0.000000 4.909199 2.325818 4.371163 0.000000 2.448863 4.892271 4.160609 4.233261 0.000000 1.389198 5.128506 3.586915 5.094044 1.428158 0.000000 2.483218 2.412418 2.468706 2.426688 2.482453 2.856438 0.000000 2.805514 3.660474 3.677894 2.798310 1.436395 2.450812 1.388705 0.000000 6.451824 2.427399 4.406642 4.239102 7.309985 7.432247 4.828557 6.083849 0.000000 5.825423 1.496428 4.156418 2.746372 6.222694 6.586113 3.788921 4.889010 1.528321 0.000000 3.734728 6.168561 5.583945 5.127112 1.426445 2.455643 3.798769 2.523846 8.594891 7.409810 0.000000 1.481753 2.857934 1.236758 3.767135 2.933594 2.527634 1.475915 2.495019 4.986612 4.353716 4.359542 0.000000 3.900179 1.379400 3.115508 1.261240 3.809601 4.352315 1.499568 2.450080 3.710467 2.440165 4.970252 2.613520 0.000000 2.399238 6.507803 4.692796 6.480300 2.477051 1.411969 4.267953 3.761661 8.764769 7.978213 2.849349 3.792165 5.764276 0.000000 7.979917 3.819881 5.950509 5.206670 8.697579 8.917434 6.226978 7.401835 1.544992 2.534679 9.925012 6.507237 4.962393 10.269284 0.000000 4.208532 7.345650 6.345368 6.492002 2.453618 2.819538 4.935774 3.791852 9.762343 8.660818 1.402791 5.187462 6.231656 2.465177 11.147426 0.000000 3.682119 7.484380 5.967066 7.065193 2.832463 2.425761 5.116991 4.267129 9.831733 8.903835 2.447538 4.952461 6.558420 1.407798 11.296616 1.424512 0.000000 6.246636 2.635432 4.105201 4.635713 7.326978 7.314185 4.880154 6.191078 1.105394 2.159076 8.656934 4.827342 3.949662 8.598139 2.190558 9.759050 9.727171 0.000000 6.256789 2.636052 4.168315 4.616685 7.297896 7.302189 4.871627 6.161463 1.105450 2.158950 8.614815 4.848974 3.939306 8.585131 2.190210 9.719201 9.700209 1.774224 0.000000 3.902407 3.934709 4.578822 2.383120 2.200790 3.452145 2.124946 1.096968 6.269696 4.910639 2.786249 3.470118 2.571022 4.667365 7.441087 4.179299 4.941280 6.492937 6.450184 0.000000 6.251049 2.122597 4.730086 2.707571 6.432473 6.910612 4.104078 5.065188 2.202908 1.106099 7.538725 4.817267 2.707500 8.307646 2.827791 8.826431 9.159305 2.537303 3.100969 4.953982 0.000000 6.261123 2.123372 4.785431 2.674352 6.398755 6.897572 4.093646 5.028351 2.203293 1.106176 7.489575 4.839014 2.692065 8.293827 2.827938 8.781649 9.130134 3.101327 2.537487 4.897006 1.791626 0.000000 4.622401 6.370094 6.238365 4.945172 2.179957 3.446437 4.148736 2.764481 8.767131 7.462739 1.095933 5.002096 5.062925 3.945237 9.996229 2.176970 3.447297 8.914012 8.862189 2.575659 7.503130 7.440603 0.000000 2.610272 6.930355 4.754303 7.218259 3.458714 2.167839 4.879220 4.618396 9.048204 8.424804 3.942622 4.091984 6.370158 1.093449 10.582044 3.467003 2.193203 8.801061 8.799583 5.599579 8.812419 8.810727 5.038440 0.000000 8.375846 4.168320 6.427415 5.265625 8.941294 9.247824 6.506473 7.609327 2.204426 2.808225 10.118110 6.901723 5.177010 10.616573 1.106187 11.374108 11.593479 2.558071 3.116751 7.560739 2.650326 3.198141 10.123768 10.978300 0.000000 8.557547 4.616173 6.401670 6.223713 9.502124 9.595893 7.020869 8.264263 2.192441 3.495573 10.780281 7.116078 5.860350 10.905817 1.104077 11.954315 12.005493 2.532004 2.531360 8.390649 3.838771 3.838730 10.919755 11.126454 1.784707 0.000000 8.382900 4.168126 6.467805 5.247890 8.916516 9.237586 6.499317 7.584264 2.204407 2.807537 10.080984 6.916419 5.168300 10.605295 1.106242 11.338862 11.569956 3.116993 2.557874 7.522904 3.197252 2.649671 10.076930 10.976513 1.787636 1.784879 0.000000 5.302605 8.312257 7.430322 7.271169 3.447773 3.913727 5.916956 4.689098 10.737135 9.577573 2.170917 6.260484 7.138378 3.450322 12.087407 1.094274 2.185519 10.763472 10.716533 4.900200 9.698856 9.645947 2.514123 4.367402 12.283398 12.926643 12.241129 0.000000 4.562349 8.529590 6.857859 8.160377 3.927675 3.418837 6.184128 5.362265 10.850296 9.964571 3.435928 5.917606 7.638714 2.166422 12.331238 2.184419 1.095226 10.714660 10.688370 6.022888 10.230261 10.202202 4.349115 2.524794 12.641755 13.012178 12.618586 2.510063 0.000000 C13H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,9,16,17,11,14,10,8,5,7,6,13,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:29OOO1O1C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;;s2s9;s5;s1s3s7;s2s4s7;s6;s9;s11;s14s16;s9;s9;s8;s10;s10;s11;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4498604 0.2004940 0.1767834 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= 8001 NPrTT= 41434 LenC2= 6860 LenP2D= 22531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.22D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -802.123411564117 -802.191527276166 -0.068115712049 -802.268312251919 -0.076784975753 -801.628556762744 0.639755489176 -802.443754751635 -0.815197988891 -802.466535597399 -0.022780845764 -802.480128122830 -0.013592525431 -802.483061873781 -0.002933750951 -802.483252626902 -0.000190753121 -802.483270658697 -0.000018031795 -802.483315277081 -0.000044618384 -802.483314548946 0.000000728135 -802.483315555748 -0.000001006802 -802.483315538379 0.000000017369 -802.483315594829 -0.000000056451 -802.483315595903 -0.000000001073 -802.483315596160 -0.000000000257 -802.483315596169 -0.000000000010 -802.483315596166 0.000000000004 -802.483315596 19 7.986933948416e+02 -4.099413010931e+03 1.385560337091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 4160749568 MDV= 3981716947 LenX= 3981716947 LenY= 3981678870 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614148. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 8.02D+02 1.87D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.81D+02 3.59D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 1.20D+00 1.11D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 6.08D-04 2.88D-03. 65 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.81D-07 4.40D-05. 14 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.92D-11 3.76D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.94D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.021 11.048 150.426 -1.863 -0.166 73.316 518.624 49.645 346.842 -5.819 -0.552 113.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066.300S Sat May 6 07:33:31 2017 -18.82813 -18.80869 -18.76734 -18.76167 -10.04401 -10.03782 -9.99917 -9.95718 -9.95648 -9.95389 -9.95014 -9.94066 -9.94000 -9.93323 -9.93250 -9.89848 -9.89019 -1.02082 -1.01248 -0.95863 -0.93234 -0.81202 -0.77613 -0.72456 -0.70842 -0.70655 -0.64603 -0.61068 -0.60460 -0.58157 -0.54880 -0.52656 -0.51976 -0.49386 -0.46307 -0.45182 -0.44252 -0.42352 -0.42298 -0.41712 -0.40506 -0.39848 -0.39153 -0.38004 -0.37679 -0.36203 -0.35479 -0.35105 -0.34792 -0.32670 -0.31980 -0.31650 -0.30967 -0.29951 -0.29779 -0.29309 -0.25865 -0.24480 -0.23696 -0.23424 -0.22663 -0.12661 -0.06701 -0.05435 -0.03985 0.04407 0.04449 0.04922 0.08332 0.08799 0.09710 0.10189 0.11415 0.11584 0.11931 0.12057 0.13966 0.14778 0.15676 0.15899 0.17218 0.17434 0.18483 0.19074 0.19803 0.19993 0.21546 0.22011 0.22052 0.22310 0.22589 0.24358 0.25485 0.25544 0.26514 0.27375 0.28022 0.28177 0.28393 0.29202 0.29346 0.31485 0.31801 0.32758 0.33285 0.33622 0.34079 0.34749 0.35194 0.35435 0.36228 0.37056 0.38378 0.38550 0.39121 0.39563 0.40257 0.42775 0.43991 0.44850 0.45438 0.46906 0.47589 0.48213 0.49340 0.50304 0.51478 0.53635 0.55238 0.56278 0.58050 0.59076 0.61731 0.65545 0.66912 0.70201 0.71407 0.72690 0.73657 0.74459 0.75550 0.80903 0.83377 0.84182 0.85037 0.85576 0.86869 0.89744 0.91295 0.91942 0.93757 0.94475 0.96978 0.98294 0.99232 1.00341 1.03191 1.04103 1.07959 1.08054 1.09622 1.10298 1.11251 1.11564 1.13226 1.17504 1.19144 1.21468 1.24019 1.27990 1.33395 1.38194 1.44134 1.65367 1.68513 1.74184 1.77170 22.23541 22.41893 22.48308 22.49609 22.52369 22.55193 22.56428 22.59025 22.63484 22.64764 22.65320 22.72631 22.75552 41.50666 41.51362 41.55080 41.55706 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.259399 -0.237263 -0.149495 -0.267913 0.371440 0.183647 0.024716 -0.323906 -0.378342 -0.233481 -0.373338 0.085313 0.194311 -0.341887 -0.680024 -0.250701 -0.197009 0.223726 0.221823 0.291585 0.224847 0.224544 0.247666 0.269455 0.211443 0.228034 0.211181 0.239048 0.239981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.259399 -0.237263 -0.149495 -0.267913 0.371440 0.183647 0.024716 -0.032321 0.067207 0.215910 -0.125672 0.085313 0.194311 -0.072432 -0.029367 -0.011652 0.042972 0.00000 -1.04167315e+00 -8.89173998e-01 7.04102874e-02 2.81021134e+02 1.10483539e+01 1.50426081e+02 -1.86322511e+00 -1.66255302e-01 7.33156967e+01 -10.6009 -7.7809 -4.0505 -0.0011 -0.0009 -0.0008 9.1834 45.3080 50.7225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4465 45.2179 50.7032 60.1366 68.6549 98.3094 160.7128 175.2665 216.4776 219.5492 232.6739 295.0219 296.4220 318.4213 347.6905 397.8740 425.4736 449.4590 457.5121 545.3188 546.1431 579.8938 613.3294 662.4068 712.7790 733.7532 749.1055 752.5639 762.0942 769.3671 808.0300 843.6513 872.5773 875.3282 884.2244 895.7648 941.3574 952.7020 988.2380 994.5777 1022.4201 1049.1348 1078.8757 1117.8186 1136.1307 1140.4312 1171.9807 1201.8443 1210.9468 1224.1520 1265.5648 1279.1698 1288.8836 1310.3911 1353.8283 1371.4769 1395.3985 1407.5066 1435.7223 1468.1310 1475.3929 1476.8211 1480.3958 1489.4674 1555.0069 1576.1305 1600.5356 1623.1021 1706.1279 2979.0775 2997.2266 3010.1887 3047.2596 3063.6551 3085.0643 3088.1075 3136.6308 3137.9394 3147.5832 3168.8035 3181.5166 4.8312 2.2817 3.5529 4.4441 4.3881 5.7858 3.5783 4.7761 2.1843 1.5305 5.3991 5.4980 5.0489 5.7492 9.1978 4.4945 7.4535 5.6001 3.0439 7.3207 3.8466 6.6875 8.0711 9.4309 8.1007 7.8515 3.7826 1.1178 4.8752 1.3710 6.4133 10.4655 1.4208 1.1586 3.0572 4.2365 3.0796 1.3553 1.4041 1.3828 2.1029 2.8886 4.3111 1.7603 2.2213 1.4648 1.1133 2.2565 2.9560 1.2640 1.8178 1.1022 1.8136 1.6714 2.4023 1.6360 1.2128 9.1818 2.5574 1.0788 2.9265 1.0579 1.0421 1.0873 6.8026 10.1399 6.9831 7.2468 12.8092 1.0362 1.0577 1.0597 1.1019 1.1041 1.0988 1.1050 1.0900 1.0897 1.0903 1.0957 1.0988 0.0001 0.0027 0.0054 0.0095 0.0122 0.0329 0.0545 0.0864 0.0603 0.0435 0.1722 0.2819 0.2614 0.3435 0.6551 0.4192 0.7950 0.6665 0.3754 1.2826 0.6760 1.3250 1.7888 2.4381 2.4249 2.4906 1.2506 0.3730 1.6683 0.4781 2.4671 4.3887 0.6374 0.5230 1.4083 2.0028 1.6079 0.7248 0.8079 0.8059 1.2952 1.8733 2.9565 1.2959 1.6893 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