Gaussian 09 GINC-KIMIK2030 CBGUSER 000226826 EM64L-G09RevD.01 8-Jan-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 134.0691 0 1 AuxInfo=1/0/N:10,8,9,7,6,5,4,1,2,3/E:(2,3)(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3701.inp" -scrdir="/scratch/" chk=000226826.chk nprocshared=4 mem=7500MB #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 000226826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 0 0 0 0 0 0 1 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 23 4 4 5 6 8 9 7 11 10 12 13 14 15 16 17 18 19 20 21 22 1.4308 0.9719 1.2355 1.2355 1.4901 1.5485 1.5305 1.533 1.5391 1.099 1.525 1.0947 1.0955 1.0969 1.096 1.0976 1.0971 1.0954 1.0964 1.0946 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 4 4 4 6 6 8 1 1 1 5 5 7 6 6 6 10 10 12 5 5 5 14 14 15 5 5 5 17 17 18 7 7 7 20 20 21 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 3 5 5 6 8 9 8 9 9 5 7 11 7 11 11 10 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 108.0713 126.1621 117.0286 116.8015 108.4789 106.757 106.0705 113.0223 112.0118 110.1077 110.4545 109.2312 105.6305 115.5991 108.999 106.3877 112.2109 110.3646 110.061 109.0665 107.217 107.7732 112.4522 110.7338 112.5156 106.8753 108.1033 105.7833 111.5582 111.1947 111.9778 107.1448 107.3093 107.4015 110.9511 110.0329 111.543 108.0178 108.4416 107.7285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 5 5 5 11 11 11 6 6 6 12 12 12 13 13 13 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 7 11 6 8 9 6 8 9 1 7 11 1 7 11 1 7 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 10 12 13 10 12 13 10 12 13 20 21 22 20 21 22 20 21 22 -69.8167 161.9756 47.9035 -122.0799 0.0106 117.4217 56.9661 179.0567 -63.5322 52.9779 177.624 -62.6516 -65.2058 59.4402 179.1646 169.7162 -65.6378 54.0866 -63.958 176.5516 58.4035 55.2252 -64.2652 177.5867 -178.6722 61.8374 -56.3107 -53.6945 -173.2428 66.5987 -171.8741 68.5776 -51.5809 61.4548 -58.0935 -178.252 -54.303 -176.169 65.0029 -179.5804 58.5536 -60.2745 59.277 -62.589 178.5829 -58.0944 -177.5763 62.9249 64.5094 -54.9725 -174.4713 -179.0532 61.465 -58.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18777 LenC2= 3625 LenP2D= 12973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.43D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00266 0.00320 0.00331 0.00424 0.00910 0.01918 0.03544 0.04160 0.04394 0.04854 0.04997 0.05487 0.05550 0.05575 0.05635 0.05664 0.05709 0.05846 0.06346 0.07366 0.07826 0.08273 0.11789 0.15004 0.15336 0.15917 0.15929 0.15947 0.16000 0.16011 0.16036 0.16072 0.16099 0.16301 0.16626 0.19303 0.21756 0.22134 0.26922 0.27641 0.28848 0.29232 0.29732 0.30640 0.32910 0.33874 0.34002 0.34025 0.34063 0.34099 0.34171 0.34223 0.34260 0.34290 0.34350 0.34525 0.34952 0.38207 0.41910 0.52638 0.73491 0.88490 RFO step: Lambda=-9.96806743D-07. 1 2 3 0.00254931 0.00000365 0.00000000 0.00000378 0.00000240 0.00000240 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.77108 1.87859 2.41967 2.44276 3.00463 2.95504 2.91529 2.91953 2.91351 2.10228 2.91599 2.08981 2.09042 2.08388 2.08511 2.08303 2.08327 2.08303 2.08831 2.09107 2.08792 2.08330 1.86501 2.15420 2.04893 2.08006 1.87865 1.84608 1.83005 1.97224 1.96491 1.95989 1.94425 1.84931 1.92259 1.96985 1.87336 1.90466 1.94672 1.92014 1.89267 1.91333 1.91106 1.87854 1.92776 1.90456 1.93136 1.89048 1.91792 1.89085 1.92292 1.91341 1.94684 1.88824 1.89847 1.89275 1.94002 1.93518 1.92289 1.88167 1.88770 1.89486 -1.24778 2.88694 0.82908 3.12279 -1.04756 1.02702 -0.01742 2.09542 -2.11319 1.08127 -3.12397 -1.02474 -0.95053 1.12742 -3.05653 3.08946 -1.11579 0.98345 -1.22708 2.97973 0.90073 0.82393 -1.25245 2.95174 3.06973 0.99335 -1.08565 -0.90307 -2.97923 1.20724 -2.94043 1.26660 -0.83012 1.09313 -0.98303 -3.07975 -1.13640 3.01965 0.96938 3.01457 0.88743 -1.16284 0.93337 -1.19377 3.03915 -1.09841 3.09195 0.99385 1.03266 -1.06016 3.12492 3.08979 0.99697 -1.10113 0.00002 0.00000 -0.00029 0.00023 0.00010 -0.00009 -0.00007 -0.00001 0.00005 0.00006 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00035 0.00031 0.00011 -0.00001 -0.00010 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00006 0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00006 0.00001 -0.00002 -0.00002 0.00006 0.00000 -0.00007 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00006 0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00005 0.00008 0.00004 0.00008 0.00009 0.00005 0.00003 0.00004 -0.00001 0.00003 0.00004 -0.00001 -0.00008 -0.00006 -0.00007 0.00004 0.00006 0.00005 0.00004 0.00006 0.00004 0.00005 0.00003 0.00003 -0.00003 -0.00005 -0.00004 -0.00002 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00018 -0.00007 -0.00028 -0.00006 -0.00019 -0.00034 -0.00021 0.00033 0.00007 0.00004 -0.00010 0.00009 0.00009 0.00013 0.00001 0.00007 0.00008 0.00010 0.00014 0.00005 0.00010 0.00012 0.00009 0.00026 -0.00026 -0.00004 0.00050 0.00052 -0.00078 0.00000 -0.00021 -0.00001 -0.00049 0.00001 0.00051 -0.00004 -0.00001 0.00005 -0.00022 -0.00003 0.00021 0.00008 0.00011 -0.00014 0.00005 0.00028 -0.00011 0.00002 -0.00025 0.00002 0.00018 0.00004 0.00007 0.00001 -0.00001 -0.00030 0.00023 -0.00005 -0.00007 0.00001 0.00007 -0.00021 -0.00255 -0.00222 -0.00255 0.00273 0.00327 0.00312 0.00468 0.00522 0.00507 -0.00090 -0.00126 -0.00123 -0.00185 -0.00221 -0.00218 -0.00166 -0.00201 -0.00198 -0.00121 -0.00143 -0.00156 -0.00027 -0.00049 -0.00062 -0.00057 -0.00080 -0.00092 -0.00501 -0.00516 -0.00485 -0.00504 -0.00519 -0.00488 -0.00485 -0.00500 -0.00469 -0.00323 -0.00315 -0.00309 -0.00260 -0.00252 -0.00246 -0.00259 -0.00252 -0.00245 -0.00115 -0.00129 -0.00095 -0.00128 -0.00142 -0.00109 -0.00135 -0.00149 -0.00115 -0.00007 0.00004 -0.00019 0.00019 0.00031 -0.00007 -0.00006 -0.00022 0.00015 0.00013 0.00010 -0.00003 -0.00004 -0.00007 0.00001 -0.00005 -0.00009 0.00000 -0.00001 -0.00002 0.00002 -0.00011 0.00008 0.00011 -0.00045 0.00035 -0.00016 -0.00027 -0.00009 0.00040 0.00042 -0.00038 -0.00020 0.00041 -0.00002 0.00063 -0.00040 -0.00043 0.00021 -0.00030 0.00057 -0.00024 -0.00003 -0.00022 0.00032 -0.00023 -0.00016 -0.00045 0.00020 0.00031 -0.00024 0.00015 0.00021 0.00018 -0.00025 -0.00005 0.00000 0.00027 -0.00011 -0.00013 -0.00006 0.00002 0.00286 0.00194 0.00223 -0.00177 -0.00153 -0.00213 -0.00242 -0.00218 -0.00278 0.00159 0.00240 0.00199 0.00180 0.00261 0.00219 0.00162 0.00243 0.00201 0.00330 0.00381 0.00367 0.00315 0.00366 0.00352 0.00375 0.00425 0.00411 0.00121 0.00104 0.00087 0.00125 0.00108 0.00091 0.00066 0.00049 0.00032 -0.00069 -0.00032 -0.00023 -0.00110 -0.00073 -0.00064 -0.00071 -0.00034 -0.00025 0.00065 0.00063 0.00050 0.00024 0.00023 0.00009 -0.00018 -0.00019 -0.00033 0.00012 -0.00002 -0.00047 0.00013 0.00011 -0.00040 -0.00027 0.00011 0.00023 0.00018 0.00000 0.00006 0.00006 0.00006 0.00002 0.00002 -0.00001 0.00010 0.00013 0.00003 0.00012 0.00000 0.00017 0.00038 -0.00070 0.00032 0.00034 0.00025 -0.00086 0.00040 0.00021 -0.00039 -0.00069 0.00042 0.00049 0.00059 -0.00041 -0.00038 -0.00002 -0.00033 0.00079 -0.00016 0.00008 -0.00036 0.00037 0.00005 -0.00026 -0.00043 -0.00004 0.00032 -0.00006 0.00019 0.00028 0.00019 -0.00026 -0.00035 0.00023 0.00022 -0.00018 -0.00011 0.00001 -0.00018 0.00031 -0.00028 -0.00032 0.00096 0.00174 0.00100 0.00226 0.00303 0.00230 0.00069 0.00114 0.00076 -0.00006 0.00040 0.00002 -0.00004 0.00042 0.00003 0.00210 0.00238 0.00211 0.00288 0.00316 0.00289 0.00317 0.00345 0.00319 -0.00380 -0.00411 -0.00398 -0.00379 -0.00411 -0.00398 -0.00419 -0.00450 -0.00437 -0.00392 -0.00347 -0.00331 -0.00370 -0.00326 -0.00310 -0.00331 -0.00286 -0.00270 -0.00050 -0.00066 -0.00046 -0.00104 -0.00120 -0.00100 -0.00153 -0.00168 -0.00148 2.77120 1.87857 2.41920 2.44289 3.00474 2.95464 2.91502 2.91965 2.91373 2.10246 2.91599 2.08988 2.09047 2.08395 2.08513 2.08305 2.08326 2.08313 2.08843 2.09110 2.08804 2.08330 1.86519 2.15458 2.04823 2.08037 1.87899 1.84633 1.82919 1.97264 1.96512 1.95950 1.94356 1.84973 1.92308 1.97044 1.87295 1.90428 1.94670 1.91981 1.89345 1.91316 1.91114 1.87818 1.92813 1.90461 1.93109 1.89005 1.91788 1.89117 1.92285 1.91361 1.94713 1.88843 1.89822 1.89239 1.94025 1.93540 1.92271 1.88155 1.88771 1.89468 -1.24747 2.88666 0.82876 3.12375 -1.04582 1.02802 -0.01516 2.09845 -2.11090 1.08196 -3.12283 -1.02398 -0.95058 1.12782 -3.05652 3.08942 -1.11537 0.98348 -1.22498 2.98211 0.90284 0.82681 -1.24929 2.95463 3.07290 0.99680 -1.08246 -0.90687 -2.98334 1.20326 -2.94422 1.26249 -0.83410 1.08894 -0.98753 -3.08412 -1.14032 3.01618 0.96607 3.01087 0.88418 -1.16593 0.93006 -1.19663 3.03645 -1.09891 3.09129 0.99340 1.03162 -1.06136 3.12393 3.08827 0.99529 -1.10261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000068 0.009096 0.002549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.469190e-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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 23 4 4 5 6 8 9 7 11 10 12 13 14 15 16 17 18 19 20 21 22 1.4664 0.9941 1.2804 1.2927 1.59 1.5637 1.5427 1.545 1.5418 1.1125 1.5431 1.1059 1.1062 1.1027 1.1034 1.1023 1.1024 1.1023 1.1051 1.1065 1.1049 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 2 2 3 4 4 4 6 6 8 1 1 1 5 5 7 6 6 6 10 10 12 5 5 5 14 14 15 5 5 5 17 17 18 7 7 7 20 20 21 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 3 5 5 6 8 9 8 9 9 5 7 11 7 11 11 10 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 106.8574 123.4264 117.3951 119.1784 107.6387 105.7728 104.8544 113.0012 112.5809 112.2935 111.3976 105.9575 110.1565 112.8638 107.3354 109.1292 111.5388 110.0161 108.4419 109.6255 109.4954 107.6325 110.4526 109.1231 110.6587 108.3168 109.8889 108.3377 110.1749 109.6304 111.5459 108.1884 108.7745 108.4465 111.1551 110.8776 110.1733 107.8115 108.1571 108.5677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0|-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|-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 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 23 23 23 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 5 5 5 11 11 11 6 6 6 12 12 12 13 13 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 5 7 11 6 8 9 6 8 9 1 7 11 1 7 11 1 7 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 10 12 13 10 12 13 10 12 13 20 21 22 20 21 22 20 21 -71.4924 165.4092 47.5028 178.9227 -60.0208 58.8437 -0.998 120.0585 -121.077 61.9521 -178.9904 -58.713 -54.4613 64.5962 -175.1264 177.0127 -63.9298 56.3476 -70.3065 170.7258 51.6079 47.2077 -71.7599 169.1222 175.8824 56.9147 -62.2032 -51.742 -170.6971 69.1696 -168.4741 72.5709 -47.5624 62.6315 -56.3235 -176.4568 -65.1109 173.0133 55.5414 172.722 50.8462 -66.6257 53.4781 -68.3977 174.1303 -62.9344 177.1558 56.9436 59.1669 -60.7429 179.0449 177.032 57.1223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13228 0.85951 0.94052 0.91455 1.21583 1.03756 1.21423 0.42132 0.26699 0.43089 1.13265 0.85888 0.98629 0.91596 1.10015 1.17809 1.05201 0.30221 0.37889 0.25553 1.13263 0.85890 0.98203 0.91610 1.27689 1.08510 0.97578 0.41630 0.33207 0.22242 1.15956 0.83053 0.90353 0.56149 1.01245 0.99502 0.95482 0.20238 0.24960 0.06942 1.17440 0.81380 0.74877 0.45576 0.80694 0.83367 0.92155 0.00626 -0.03263 -0.02510 1.17441 0.81405 0.74137 0.57322 0.89023 0.79325 0.87913 0.07312 0.05752 0.10185 1.17424 0.81421 0.72699 0.60648 0.84986 0.89742 0.93728 0.05356 0.15053 0.21099 1.17418 0.81426 0.72310 0.70852 0.93925 0.92815 0.87004 0.21286 0.23267 0.13899 1.17418 0.81429 0.72450 0.70664 0.94039 0.89433 0.90118 0.23410 0.17021 0.17509 1.17420 0.81434 0.72534 0.68183 0.88012 0.91406 0.93176 0.15091 0.18775 0.23524 0.52029 0.25608 0.51847 0.26545 0.51750 0.25484 0.50844 0.23166 0.51366 0.27213 0.51026 0.25407 0.51131 0.25248 0.51156 0.25723 0.51078 0.24217 0.51548 0.27859 0.51504 0.26811 0.51132 0.23285 0.49647 0.14676 -2.0761 2.5910 -0.8410 3.4250 -67.9047 -58.4846 -64.0422 1.7534 1.3825 -0.1203 -4.4276 4.9926 -0.5650 1.7534 1.3825 -0.1203 2.3480 -17.0129 0.9825 9.4875 11.3622 -2.9481 2.5875 1.3260 0.1528 -5.0039 -1277.0864 -402.9134 -326.0836 1.1006 -22.1196 -17.4196 -4.3301 -0.0485 -1.3558 -284.2169 -274.8052 -129.5830 -0.8998 4.6790 0.8923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:10,8,9,7,6,5,4,1,2,3/E:(2,3)(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.177980 0.000000 2.752937 2.265835 0.000000 2.978860 1.280435 1.292654 0.000000 2.503755 2.457856 2.490589 1.589981 0.000000 1.466395 3.733516 2.718278 2.545605 1.563741 0.000000 2.402178 5.019813 4.259123 3.951244 2.587625 1.541762 0.000000 2.987496 2.926073 3.481890 2.498295 1.542706 2.590467 3.154738 0.000000 3.877600 2.897836 3.476863 2.484834 1.544951 2.586023 3.141268 2.564199 0.000000 2.941395 6.271604 5.065938 5.089554 3.951588 2.550481 1.543074 4.606857 4.491952 0.000000 2.124194 3.926813 2.592529 2.720760 2.172464 1.112481 2.176872 3.519890 2.770590 2.735713 0.000000 3.372544 5.154605 4.732580 4.232869 2.766816 2.183391 1.105881 3.419348 2.731734 2.179529 2.569196 0.000000 2.584777 5.257379 4.721588 4.291906 2.867750 2.163275 1.106202 2.849694 3.600476 2.178093 3.080749 1.785434 0.000000 2.562626 3.368987 3.483030 2.813182 2.187442 2.750579 3.375373 1.102744 3.518247 4.630829 3.756394 3.940433 2.913368 0.000000 3.472687 3.902542 4.437852 3.469192 2.170876 2.923294 2.914570 1.103394 2.775713 4.398041 3.907925 3.007832 2.387879 1.788381 0.000000 3.939410 2.556529 3.803951 2.651855 2.189719 3.537882 4.195617 1.102291 2.840910 5.674704 4.335831 4.319966 3.914771 1.805032 1.788249 0.000000 4.672749 2.511314 3.788398 2.627750 2.185640 3.530179 4.184999 2.837650 1.102420 5.577358 3.721257 3.777887 4.514316 3.854938 3.157114 2.669991 0.000000 4.264469 3.879176 4.438733 3.461907 2.178571 2.931470 2.914752 2.779272 1.102294 4.293893 3.270226 2.222116 3.250402 3.775342 2.534244 3.154661 1.785779 0.000000 4.137285 3.329247 3.487978 2.803032 2.205013 2.765358 3.373760 3.529032 1.105084 4.455557 2.493785 2.904785 4.105705 4.366874 3.779637 3.864818 1.794638 1.790849 0.000000 3.418365 6.413342 5.069596 5.219078 4.247797 2.840271 2.199539 5.198776 4.578621 1.106549 2.569430 2.530217 3.105672 5.326127 5.097430 6.207916 5.675129 4.486393 4.271022 0.000000 3.906939 7.176944 6.123576 6.046987 4.772702 3.513392 2.194767 5.246082 5.167225 1.104879 3.772223 2.535289 2.510375 5.298629 4.825117 6.309145 6.242193 4.754817 5.184007 1.786943 0.000000 2.580128 6.446578 4.996072 5.213830 4.273951 2.775801 2.183976 4.812229 5.115903 1.102434 3.027655 3.094661 2.537068 4.582468 4.741787 5.901647 6.160089 5.060282 5.132388 1.788885 1.792159 0.000000 0.994108 3.840034 2.053850 2.652331 2.748099 1.996004 3.252413 3.384703 4.129737 3.728158 2.285718 4.125789 3.542601 2.942258 4.094915 4.159975 4.802763 4.731292 4.281856 3.997511 4.759629 3.323069 0.000000 2.1242157 0.8905190 0.7755592 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 3741 NPrTT= 18777 LenC2= 3618 LenP2D= 12899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.57D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -515.731581289592 -515.790497478933 -0.058916189341 -515.848866577510 -0.058369098578 -513.807499714416 2.041366863094 -516.080753360727 -2.273253646311 -516.115519458821 -0.034766098094 -516.122580996211 -0.007061537390 -516.122585798507 -0.000004802296 -516.122964008116 -0.000378209609 -516.122991333159 -0.000027325043 -516.122992211181 -0.000000878022 -516.123128194544 -0.000135983363 -516.123128333434 -0.000000138890 -516.123128377820 -0.000000044386 -516.123128386989 -0.000000009169 -516.123128412805 -0.000000025816 -516.123128414477 -0.000000001673 -516.123128414508 -0.000000000030 -516.123128414533 -0.000000000025 -516.123128414531 0.000000000002 -516.123128415 20 5.145229289197e+02 -2.420107849007e+03 7.830745528266e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 983040000 MDV= 950960264 LenX= 950960264 LenY= 950943947 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16807113e-01 1.01936738e+00 -3.30875172e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011717545 -0.005042564 0.026174607 0.050027670 -0.013536695 0.043117589 0.008072163 -0.039505729 -0.063107154 -0.027189854 0.020894739 0.011880864 -0.016056356 0.035269289 0.012251793 -0.008865489 0.002614776 -0.017792843 0.005678157 -0.002505348 0.009600650 -0.007260028 0.006824319 0.009319409 -0.002041269 0.004893554 -0.009506132 -0.002657525 -0.002562847 -0.001260952 0.004394414 0.004835672 -0.012659907 0.003101013 0.005460559 -0.004314967 0.002618862 0.004541527 0.006390333 0.000402439 -0.003815485 0.000702613 -0.006329870 0.002803012 -0.002647049 0.003976244 -0.001238234 -0.001788718 0.004547531 0.001345225 0.002106484 -0.003720910 0.002306534 0.003091386 -0.000358774 -0.003814485 -0.004250324 -0.001329965 -0.004115230 -0.006683002 -0.006026407 0.003687446 -0.000174393 0.001576375 -0.004305021 0.002493666 0.009159124 -0.015035014 -0.002943950 0.063107154 0.015127640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -516.142918024710 -516.143021310292 -0.000103285582 -516.143017828401 0.000003481891 -516.143021544069 -0.000003715668 -516.143021764243 -0.000000220173 -516.143253768373 -0.000232004130 -516.143253958999 -0.000000190626 -516.143253898469 0.000000060530 -516.143254007274 -0.000000108806 -516.143254030648 -0.000000023374 -516.143254032918 -0.000000002270 -516.143254032958 -0.000000000040 -516.143254032968 -0.000000000010 -516.143254033 13 5.137631364373e+02 -2.396697642644e+03 7.719722597188e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 983040000 MDV= 950960264 LenX= 950960264 LenY= 950943947 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.817100 -18.817037 -18.759444 -14.212903 -9.984267 -9.966821 -9.914684 -9.905744 -9.905689 -9.884172 -1.122484 -0.969955 -0.932003 -0.783167 -0.707940 -0.649856 -0.637431 -0.617496 -0.543210 -0.514336 -0.478013 -0.475835 -0.466711 -0.456669 -0.423673 -0.388849 -0.382685 -0.375929 -0.374175 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2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85947 0.94206 0.92668 1.22038 1.04555 1.17563 0.43730 0.29096 0.42699 1.13276 0.85881 0.99235 0.93225 0.97992 1.27055 1.03623 0.22812 0.40010 0.36134 1.13274 0.85886 0.98782 0.93503 1.35595 0.90600 1.03217 0.44223 0.20003 0.36851 1.15981 0.83042 0.90881 0.62759 0.98492 0.95360 0.92751 0.12326 0.09360 0.29617 1.17457 0.81375 0.74768 0.50870 0.76893 0.82325 0.90077 0.00495 -0.02087 -0.01811 1.17447 0.81404 0.73803 0.59817 0.88547 0.79449 0.85733 0.05274 0.06346 0.11097 1.17427 0.81421 0.72545 0.62563 0.84737 0.88954 0.92872 0.05145 0.15127 0.20053 1.17420 0.81431 0.72309 0.71542 0.94345 0.93018 0.85213 0.21408 0.22083 0.12322 1.17421 0.81432 0.72375 0.71659 0.94876 0.88266 0.89197 0.23223 0.16653 0.16998 1.17424 0.81436 0.72401 0.69310 0.87522 0.91300 0.91792 0.16022 0.20606 0.22027 0.51343 0.27503 0.51555 0.27804 0.51262 0.26121 0.50526 0.23661 0.50820 0.26989 0.50684 0.25024 0.50586 0.23896 0.50817 0.26728 0.50878 0.26319 0.51087 0.28773 0.51103 0.27401 0.50765 0.23639 0.47648 0.16436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C H H H H H H H H H H H H H -0.457347 -0.192415 -0.219343 0.094315 0.296379 -0.089156 -0.408456 -0.710910 -0.720988 -0.698400 0.211535 0.206402 0.226173 0.258128 0.221903 0.242923 0.255177 0.224556 0.228030 0.201401 0.214961 0.255968 0.359163 0.00000 -7.76346326e-01 1.06528152e+00 -2.51287316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9733 2.7077 -0.6387 3.4108 -70.9364 -60.9484 -60.3704 0.0125 2.9078 0.1154 -6.8513 3.1367 3.7147 0.0125 2.9078 0.1154 -8.6260 -11.0840 -1.7965 5.2909 4.3660 2.2236 10.5985 -1.8068 2.7143 -5.4243 -1396.1486 -458.1551 -277.7840 -26.4252 -0.2443 -17.1629 -5.0581 1.0971 6.1530 -308.4160 -265.8236 -128.2247 1.6110 5.5517 -9.1703 0 -516.143254 8.374E-9 7.705E-5 -5.0937836,2.3320299,2.7617536,0.0092635,2.1618539,0.0857613 C01 [X(C6H13N1O3)] -0.7763463 1.0652815 -0.2512873 @ -0.000012103 0.000039294 0.000084056 -0.000330691 0.000034114 -0.000025564 0.000075924 -0.000217713 -0.000140997 0.000302750 0.000115472 0.000027422 -0.000139338 -0.000029631 0.000102145 0.000013544 0.000033009 0.000047262 -0.000008025 -0.000091635 0.000081625 0.000085285 0.000026812 -0.000091580 0.000081713 -0.000010409 0.000059141 0.000036346 0.000007420 -0.000008509 0.000010329 0.000023064 -0.000070021 0.000024742 0.000029414 -0.000010762 -0.000059754 0.000045913 -0.000005999 -0.000000197 0.000026283 0.000028967 -0.000035413 -0.000040840 0.000013899 0.000020004 -0.000007350 -0.000052519 -0.000010001 -0.000025262 -0.000013234 -0.000061719 -0.000000611 -0.000032644 0.000002876 0.000025974 -0.000044589 -0.000021179 -0.000010139 0.000007847 -0.000028666 -0.000007031 0.000016238 0.000020827 0.000012562 0.000012130 0.000032746 0.000021290 0.000015687 134.0691 AuxInfo=1/0/N:10,8,9,7,6,5,4,1,2,3/E:(2,3)(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000226826 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:10,8,9,7,6,5,4,1,2,3/E:(2,3)(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4492.inp" -scrdir="/scratch/" chk=000226826-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 000226826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 0 0 0 0 0 0 1 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 (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| 0.000347 0.000099 0.021125 0.006689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.127297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.8189868893 126 292 126 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:10,8,9,7,6,5,4,1,2,3/E:(2,3)(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.177980 0.000000 2.752937 2.265835 0.000000 2.978860 1.280435 1.292655 0.000000 2.503755 2.457856 2.490589 1.589981 0.000000 1.466395 3.733516 2.718278 2.545605 1.563741 0.000000 2.402178 5.019813 4.259123 3.951243 2.587625 1.541762 0.000000 2.987496 2.926074 3.481890 2.498295 1.542706 2.590466 3.154738 0.000000 3.877600 2.897837 3.476863 2.484834 1.544951 2.586023 3.141268 2.564199 0.000000 2.941395 6.271604 5.065939 5.089554 3.951588 2.550482 1.543074 4.606857 4.491953 0.000000 2.124194 3.926813 2.592529 2.720760 2.172464 1.112482 2.176872 3.519890 2.770590 2.735714 0.000000 3.372543 5.154606 4.732581 4.232869 2.766816 2.183391 1.105880 3.419348 2.731734 2.179529 2.569196 0.000000 2.584777 5.257379 4.721589 4.291906 2.867751 2.163274 1.106202 2.849694 3.600477 2.178093 3.080749 1.785433 0.000000 2.562626 3.368987 3.483030 2.813181 2.187442 2.750578 3.375374 1.102744 3.518247 4.630829 3.756394 3.940433 2.913369 0.000000 3.472688 3.902543 4.437853 3.469192 2.170877 2.923294 2.914570 1.103394 2.775714 4.398042 3.907926 3.007833 2.387879 1.788381 0.000000 3.939410 2.556529 3.803952 2.651856 2.189720 3.537882 4.195617 1.102292 2.840911 5.674705 4.335831 4.319966 3.914771 1.805032 1.788249 0.000000 4.672748 2.511314 3.788398 2.627750 2.185640 3.530179 4.185000 2.837650 1.102420 5.577359 3.721257 3.777887 4.514316 3.854938 3.157115 2.669992 0.000000 4.264469 3.879177 4.438733 3.461907 2.178571 2.931470 2.914753 2.779272 1.102293 4.293894 3.270226 2.222117 3.250403 3.775342 2.534244 3.154661 1.785779 0.000000 4.137285 3.329247 3.487978 2.803032 2.205013 2.765358 3.373759 3.529031 1.105084 4.455557 2.493785 2.904784 4.105704 4.366873 3.779637 3.864818 1.794638 1.790848 0.000000 3.418365 6.413341 5.069596 5.219077 4.247796 2.840271 2.199538 5.198775 4.578621 1.106549 2.569430 2.530216 3.105672 5.326127 5.097430 6.207915 5.675129 4.486393 4.271021 0.000000 3.906938 7.176944 6.123576 6.046987 4.772701 3.513392 2.194766 5.246081 5.167225 1.104879 3.772223 2.535288 2.510374 5.298629 4.825117 6.309144 6.242193 4.754817 5.184006 1.786943 0.000000 2.580128 6.446578 4.996072 5.213830 4.273951 2.775800 2.183976 4.812229 5.115903 1.102433 3.027654 3.094661 2.537067 4.582467 4.741788 5.901647 6.160089 5.060282 5.132388 1.788885 1.792159 0.000000 0.994108 3.840034 2.053850 2.652330 2.748099 1.996004 3.252413 3.384702 4.129737 3.728158 2.285718 4.125789 3.542600 2.942258 4.094915 4.159975 4.802762 4.731292 4.281856 3.997511 4.759629 3.323069 0.000000 C6H13NO3 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 0 134.0691 AuxInfo=1/0/N:10,8,9,7,6,5,4,1,2,3/E:(2,3)(9,10)/CRV:9.1,10.1/rA:23OO1O1NCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1242158 0.8905190 0.7755592 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= 3741 NPrTT= 18777 LenC2= 3618 LenP2D= 12899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.57D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -515.738738775594 -515.788747530133 -0.050008754539 -515.691157073180 0.097590456953 -513.970978408105 1.720178665075 -513.971049069574 -0.000070661469 -513.305315152233 0.665733917341 -514.823181436348 -1.517866284115 -508.274300367028 6.548881069320 -515.808943951740 -7.534643584712 -515.859611286438 -0.050667334698 -515.707960871734 0.151650414704 -516.115482255981 -0.407521384247 -516.129066689099 -0.013584433119 -516.142180301048 -0.013113611948 -516.143104771564 -0.000924470517 -516.143199458414 -0.000094686849 -516.143201668570 -0.000002210156 -516.143202069687 -0.000000401117 -516.143202103974 -0.000000034287 -516.143202104610 -0.000000000637 -516.143202104728 -0.000000000118 -516.143202104759 -0.000000000031 -516.143202104751 0.000000000008 -516.143202105 23 5.137633433532e+02 -2.396697869006e+03 7.719723366586e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33090410. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.78D-15 1.39D-09 XBig12= 1.34D+02 6.14D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.78D-15 1.39D-09 XBig12= 2.18D+02 3.67D+00. 69 vectors produced by pass 2 Test12= 4.78D-15 1.39D-09 XBig12= 2.52D-01 6.64D-02. 69 vectors produced by pass 3 Test12= 4.78D-15 1.39D-09 XBig12= 6.59D-05 1.08D-03. 33 vectors produced by pass 4 Test12= 4.78D-15 1.39D-09 XBig12= 3.18D-09 9.05D-06. 3 vectors produced by pass 5 Test12= 4.78D-15 1.39D-09 XBig12= 1.84D-13 4.20D-08. 1 vectors produced by pass 6 Test12= 4.78D-15 1.39D-09 XBig12= 1.20D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.103 3.415 84.166 0.986 1.876 69.936 166.576 30.591 173.343 5.455 12.840 114.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT771.300S Mon Jan 8 17:51:56 2018 -18.81710 -18.81704 -18.75945 -14.21290 -9.98426 -9.96681 -9.91468 -9.90574 -9.90569 -9.88417 -1.12249 -0.96996 -0.93200 -0.78316 -0.70793 -0.64986 -0.63743 -0.61749 -0.54321 -0.51434 -0.47801 -0.47583 -0.46671 -0.45667 -0.42367 -0.38884 -0.38268 -0.37593 -0.37417 -0.36079 -0.34675 -0.33305 -0.32025 -0.30994 -0.30245 -0.29185 -0.27740 -0.25940 -0.25307 -0.22681 -0.13817 0.01956 0.05647 0.07350 0.08956 0.09648 0.09948 0.11528 0.12588 0.12895 0.13692 0.14306 0.14896 0.16100 0.17226 0.18211 0.18407 0.19169 0.19401 0.20371 0.21058 0.22801 0.23377 0.24823 0.26647 0.27413 0.29039 0.30412 0.32926 0.33918 0.35272 0.36444 0.37261 0.40074 0.41544 0.42978 0.45655 0.48376 0.49241 0.50991 0.52658 0.54651 0.56759 0.60305 0.64636 0.67748 0.69660 0.70268 0.72360 0.76116 0.80206 0.83971 0.87326 0.89866 0.90836 0.94038 0.95939 0.99425 1.01728 1.04580 1.05730 1.06588 1.09338 1.10496 1.11844 1.13100 1.19128 1.20682 1.21614 1.25501 1.27007 1.30881 1.43334 1.58630 1.68719 1.70974 22.43517 22.56895 22.61441 22.61927 22.63598 22.66310 31.27483 41.44308 41.51918 41.52674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C H H H H H H H H H H H H H -0.457370 -0.192408 -0.219375 0.094275 0.296729 -0.089164 -0.408428 -0.711106 -0.721015 -0.698403 0.211462 0.206385 0.226159 0.258164 0.221928 0.242941 0.255176 0.224560 0.228018 0.201392 0.214955 0.255957 0.359167 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.098203 -0.192408 -0.219375 0.094275 0.296729 0.122298 0.024116 0.011927 -0.013261 -0.026099 0.00000 -7.20530587e-01 1.11102560e+00 -2.16636463e-01 9.61026764e+01 3.41536245e+00 8.41658708e+01 9.85794891e-01 1.87630437e+00 6.99356532e+01 -22.3658 -0.0013 -0.0011 -0.0010 4.2622 13.8155 41.2534 77.8541 101.9435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2153 77.8012 101.9294 166.3512 191.0810 217.3506 243.4223 257.8800 279.8377 291.4142 307.1449 338.8753 352.8810 373.4422 485.2191 546.3524 550.3555 619.5646 667.5969 757.8241 766.2389 800.3036 906.1864 941.8810 948.1935 964.1198 1010.0701 1057.7269 1074.6318 1106.8095 1137.7332 1178.9839 1213.2587 1234.4156 1245.1187 1292.5207 1301.5478 1341.3891 1356.6627 1376.6759 1384.7571 1393.7416 1416.4845 1452.1330 1462.9908 1467.4492 1472.8171 1485.1984 1487.9578 1489.1690 2955.2113 2984.0174 2996.0872 2998.2520 3003.8777 3053.7930 3077.2102 3096.3904 3103.0273 3104.7073 3112.1527 3115.6921 3512.8685 6.3754 1.9294 4.5259 2.1360 1.4626 1.3431 1.1171 2.9350 2.7425 2.5234 2.9023 3.5802 3.7056 4.9321 2.8856 3.6382 1.1151 2.8441 6.5202 3.0587 2.8531 2.1109 1.9211 1.7144 1.8143 2.0801 1.3259 2.5617 1.5296 1.9686 1.9095 3.2354 6.4153 1.5432 2.4173 1.1952 1.4032 1.3143 1.7770 1.1874 1.2696 1.3163 3.0208 1.0774 1.0478 1.0514 1.0442 1.0722 1.0518 1.0534 1.0835 1.0370 1.0441 1.0505 1.0361 1.1000 1.0998 1.0991 1.0994 1.1000 1.0996 1.1014 1.0643 0.0064 0.0069 0.0277 0.0348 0.0315 0.0374 0.0390 0.1150 0.1265 0.1263 0.1613 0.2422 0.2719 0.4053 0.4003 0.6399 0.1990 0.6432 1.7121 1.0350 0.9870 0.7966 0.9295 0.8961 0.9610 1.1392 0.7970 1.6886 1.0407 1.4208 1.4563 2.6497 5.5638 1.3855 2.2080 1.1764 1.4005 1.3934 1.9270 1.3259 1.4344 1.5065 3.5710 1.3385 1.3213 1.3339 1.3345 1.3935 1.3721 1.3764 5.5753 5.4406 5.5223 5.5641 5.5081 6.0441 6.1361 6.2085 6.2370 6.2470 6.2750 6.2992 7.7385 1.1225 0.1104 1.0139 2.3206 2.2450 2.8002 0.3076 2.8556 4.8675 4.7591 0.8388 2.2247 1.9813 5.0057 12.0238 29.7888 155.5906 10.1265 2.8986 10.3370 12.9329 7.3727 5.1119 8.1267 44.9340 17.6704 1.1199 13.8403 28.4324 3.5371 31.5351 7.3848 66.8782 63.7624 5.5948 37.2067 13.6915 6.1319 56.3787 27.4292 51.0333 35.9618 35.8301 3.9795 1.9972 5.4530 9.7946 11.1707 24.7330 11.7741 30.2490 39.2216 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