Gaussian 09 GINC-KIMIK2103 CBGUSER 000153835 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:8,12,10,7,9,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s5;s6;s7s9;s2s3;s11;s7;s3;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10097.inp" -scrdir="/scratch/" chk=000153835.chk nprocshared=8 mem=21GB #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 000153835 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 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 R23 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 11 12 12 12 6 23 11 4 11 14 5 6 7 8 9 10 13 15 16 17 10 18 19 12 20 21 22 1.3632 0.9726 1.2267 1.399 1.399 1.0177 1.3949 1.3948 1.3949 1.4943 1.3948 1.395 1.0867 1.0951 1.0949 1.0955 1.3949 1.0867 1.0861 1.5081 1.0938 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 3 3 5 4 4 7 1 1 4 5 5 10 5 5 5 15 15 16 6 6 10 7 7 9 2 2 3 11 11 11 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 11 14 14 5 6 6 7 8 8 4 9 9 10 13 13 15 16 17 16 17 17 10 18 18 9 19 19 3 12 12 20 21 22 21 22 22 109.0915 128.0001 114.5075 117.484 120.1786 119.8158 120.0057 119.9986 121.2324 118.769 121.0071 118.9931 119.9998 119.9962 120.9864 119.0174 110.6284 110.3973 111.8478 109.3087 107.0656 107.4703 119.998 120.8161 119.186 120.0018 120.0003 119.9979 127.5641 120.7949 111.6408 109.7626 109.8251 109.8078 108.9549 109.5444 108.926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 11 11 14 14 4 4 14 14 3 3 6 6 3 3 5 5 4 4 8 8 4 4 4 7 7 7 1 1 4 4 5 5 13 13 6 6 18 18 2 2 2 3 3 3 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 6 6 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 9 5 6 5 6 2 12 2 12 7 8 7 8 1 9 1 9 10 13 10 13 15 16 17 15 16 17 10 18 10 18 9 19 9 19 7 19 7 19 20 21 22 20 21 22 -179.9656 0.0061 -90.0029 89.9871 91.0947 -88.9153 0.1848 179.996 179.059 -1.1298 179.9865 -0.0168 -0.0035 179.9932 -0.0002 -179.9715 179.9899 0.0185 -0.0103 -179.9503 179.9929 0.053 -55.6969 65.429 -174.9563 124.2999 -114.5742 5.0405 -179.9915 0.0076 -0.0196 179.9796 0.0093 -179.9835 179.9503 -0.0424 0.0057 179.9984 -179.9935 -0.0008 119.1963 -0.5676 -120.324 -60.6295 179.6066 59.8503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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= 4465 NPrTT= 22863 LenC2= 4251 LenP2D= 14915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.23D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00262 0.00639 0.00872 0.01423 0.01603 0.01842 0.02095 0.02145 0.02153 0.02157 0.02162 0.02168 0.02207 0.02922 0.04326 0.06184 0.06899 0.07250 0.07448 0.14613 0.14738 0.15838 0.15896 0.15986 0.15995 0.16014 0.16048 0.16095 0.16287 0.16573 0.19642 0.22157 0.23302 0.24137 0.24672 0.24948 0.25822 0.26404 0.31527 0.33206 0.33852 0.34083 0.34279 0.34304 0.34573 0.34786 0.35208 0.35250 0.35330 0.38055 0.41173 0.42947 0.44090 0.44968 0.45770 0.46062 0.47556 0.48605 0.51195 0.52674 0.57324 0.84228 RFO step: Lambda=-5.12412972D-08. 1 2 3 0.00119323 0.00000167 0.00000000 0.00000172 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.67316 1.86671 2.39049 2.70147 2.64463 1.93570 2.69025 2.69088 2.68539 2.85957 2.65930 2.66425 2.07022 2.09058 2.08711 2.08466 2.67025 2.07374 2.06928 2.88920 2.08810 2.08262 2.08625 1.93468 2.21659 1.99290 2.02630 2.16827 2.02651 2.08685 2.05961 2.12821 2.09456 2.01132 2.14694 2.12483 2.12657 2.06769 2.08874 1.93794 1.93261 1.93243 1.85544 1.89290 1.91052 2.07101 2.10408 2.10806 2.09567 2.09743 2.08990 2.16068 2.12930 1.99307 1.90508 1.89861 1.98422 1.87477 1.89063 1.90752 3.14121 0.01471 -0.89809 2.30391 2.58493 -0.49625 0.06608 -3.09271 2.86062 -0.29817 3.14001 -0.04491 -0.06396 3.03431 0.00864 3.13535 -3.07553 0.05118 0.03156 -3.13057 -3.06758 0.05348 -0.76025 1.29671 -2.86402 2.33717 -1.88905 0.23341 3.12255 -0.02700 -0.00299 3.13065 0.01620 3.13728 -3.10462 0.01646 -0.03054 3.13148 3.11903 -0.00214 1.26704 -0.77365 -2.90339 -1.85769 2.38480 0.25506 0.00001 -0.00001 0.00004 0.00002 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00004 -0.00002 0.00005 0.00002 -0.00008 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00010 0.00008 -0.00010 -0.00001 -0.00001 0.00027 -0.00024 0.00002 0.00013 -0.00012 -0.00002 0.00000 0.00008 -0.00007 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00007 0.00004 0.00000 0.00006 -0.00005 -0.00002 0.00002 -0.00001 0.00002 -0.00018 0.00014 -0.00012 -0.00016 0.00065 -0.00014 -0.00027 0.00001 -0.00088 -0.00081 0.00052 0.00076 0.00036 0.00060 -0.00045 -0.00131 -0.00033 -0.00120 0.00026 0.00022 0.00001 -0.00003 -0.00017 -0.00024 0.00005 -0.00002 0.00003 -0.00002 0.00006 0.00001 -0.00176 -0.00175 -0.00168 -0.00179 -0.00179 -0.00171 -0.00008 -0.00011 0.00000 -0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00003 0.00003 0.00006 0.00007 0.00220 0.00253 0.00221 0.00305 0.00338 0.00306 -0.00002 0.00000 0.00010 0.00004 -0.00018 0.00001 -0.00004 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00007 0.00000 0.00008 0.00002 -0.00002 0.00008 -0.00001 0.00003 0.00004 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00024 0.00020 -0.00011 0.00009 0.00007 -0.00018 0.00010 0.00002 -0.00135 -0.00171 0.00000 0.00006 -0.00034 -0.00027 0.00030 0.00072 0.00063 0.00105 0.00014 0.00010 0.00007 0.00003 -0.00030 0.00006 -0.00024 0.00012 -0.00015 0.00000 -0.00011 0.00004 -0.00174 -0.00175 -0.00170 -0.00178 -0.00179 -0.00174 0.00016 0.00014 -0.00022 -0.00025 0.00004 0.00015 -0.00011 -0.00001 0.00015 0.00004 0.00017 0.00006 -0.00269 -0.00247 -0.00260 -0.00310 -0.00288 -0.00301 0.00002 -0.00001 0.00015 0.00007 -0.00026 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00006 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00018 0.00008 -0.00003 0.00001 -0.00003 0.00035 -0.00026 0.00005 0.00017 -0.00018 -0.00001 -0.00003 0.00008 -0.00006 0.00000 -0.00004 0.00004 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00011 0.00009 -0.00001 0.00006 -0.00005 -0.00002 0.00003 -0.00001 0.00007 -0.00041 0.00034 -0.00023 -0.00008 0.00072 -0.00033 -0.00017 0.00003 -0.00223 -0.00252 0.00052 0.00082 0.00003 0.00033 -0.00014 -0.00060 0.00031 -0.00015 0.00040 0.00033 0.00008 0.00001 -0.00047 -0.00019 -0.00019 0.00010 -0.00012 -0.00002 -0.00006 0.00005 -0.00350 -0.00350 -0.00338 -0.00357 -0.00358 -0.00346 0.00008 0.00003 -0.00023 -0.00028 -0.00001 0.00010 -0.00011 -0.00001 0.00018 0.00008 0.00023 0.00013 -0.00049 0.00007 -0.00039 -0.00005 0.00051 0.00005 2.67318 1.86670 2.39064 2.70153 2.64437 1.93571 2.69023 2.69089 2.68544 2.85956 2.65928 2.66424 2.07020 2.09063 2.08712 2.08463 2.67025 2.07373 2.06927 2.88902 2.08818 2.08260 2.08626 1.93465 2.21694 1.99264 2.02635 2.16844 2.02633 2.08684 2.05958 2.12829 2.09450 2.01132 2.14690 2.12487 2.12661 2.06766 2.08873 1.93795 1.93260 1.93245 1.85544 1.89279 1.91061 2.07100 2.10414 2.10802 2.09565 2.09746 2.08989 2.16075 2.12888 1.99341 1.90485 1.89854 1.98493 1.87444 1.89046 1.90755 3.13898 0.01219 -0.89758 2.30474 2.58496 -0.49591 0.06594 -3.09331 2.86093 -0.29832 3.14041 -0.04458 -0.06388 3.03432 0.00817 3.13516 -3.07571 0.05128 0.03143 -3.13059 -3.06764 0.05353 -0.76375 1.29321 -2.86740 2.33360 -1.89262 0.22995 3.12263 -0.02697 -0.00321 3.13037 0.01619 3.13737 -3.10474 0.01645 -0.03036 3.13155 3.11926 -0.00201 1.26655 -0.77358 -2.90378 -1.85775 2.38531 0.25511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000013 0.006323 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.917478e-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 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 11 12 12 12 6 23 11 4 11 14 5 6 7 8 9 10 13 15 16 17 10 18 19 12 20 21 22 1.4146 0.9878 1.265 1.4296 1.3995 1.0243 1.4236 1.4239 1.421 1.5132 1.4072 1.4099 1.0955 1.1063 1.1045 1.1032 1.413 1.0974 1.095 1.5289 1.105 1.1021 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 3 5 4 4 7 1 1 4 5 5 10 5 5 5 15 15 16 6 6 10 7 7 9 2 2 3 11 11 11 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 11 14 14 5 6 6 7 8 8 4 9 9 10 13 13 15 16 17 16 17 17 10 18 18 9 19 19 3 12 12 20 21 22 21 22 22 110.8492 127.0011 114.1848 116.0984 124.2326 116.1103 119.5679 118.0068 121.9373 120.0094 115.2401 123.0105 121.7436 121.8437 118.4701 119.6758 111.0356 110.7304 110.7204 106.3088 108.4549 109.4647 118.6604 120.5549 120.7831 120.0729 120.1741 119.7426 123.7981 121.9998 114.1945 109.1529 108.7825 113.6872 107.4165 108.3249 109.2931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 23 23 11 11 14 14 4 4 14 14 3 3 6 6 3 3 5 5 4 4 8 8 4 4 4 7 7 7 1 1 4 4 5 5 13 13 6 6 18 18 2 2 2 3 3 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 6 6 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 4 9 5 6 5 6 2 12 2 12 7 8 7 8 1 9 1 9 10 13 10 13 15 16 17 15 16 17 10 18 10 18 9 19 9 19 7 19 7 19 20 21 22 20 21 179.9781 0.8428 -51.457 132.0045 148.1057 -28.4328 3.7862 -177.1994 163.9015 -17.0841 179.9091 -2.5729 -3.6646 173.8534 0.4952 179.6424 -176.2147 2.9325 1.8081 -179.3683 -175.7596 3.0641 -43.5593 74.2962 -164.0961 133.9101 -108.2344 13.3733 178.909 -1.547 -0.1712 179.3728 0.928 179.7526 -177.8818 0.9428 -1.75 179.4203 178.7072 -0.1225 72.5962 -44.3269 -166.3519 -106.4381 136.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:8,12,10,7,9,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s5;s6;s7s9;s2s3;s11;s7;s3;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.867139 0.000000 2.793075 2.356803 0.000000 2.400633 3.010983 1.399018 0.000000 3.668401 3.707478 2.421758 1.394876 0.000000 1.363229 3.705259 2.417301 1.394837 2.416031 0.000000 4.152901 4.804973 3.695801 2.415962 1.394857 2.789812 0.000000 4.918548 3.916431 2.873768 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2.867792 1.407240 2.445594 4.378197 0.000000 3.747005 5.308273 4.260117 2.834272 2.474096 2.425779 1.409858 3.849418 1.413033 0.000000 3.817543 1.264993 1.399476 2.531844 3.230537 3.632890 4.580983 3.225861 4.885565 5.260729 0.000000 4.564545 2.446935 2.459648 3.841914 4.668333 4.765204 6.039068 4.544166 6.121311 6.655080 1.528896 0.000000 5.301539 5.029162 4.680219 3.427722 2.168810 3.890117 1.095511 2.723011 3.435804 2.171912 5.324367 6.794958 0.000000 2.272199 3.214206 1.024327 2.071881 3.338982 2.556701 4.477738 3.949539 3.946038 4.726576 2.066163 2.544121 5.440516 0.000000 5.036794 3.053705 2.839273 2.794899 2.171519 4.140787 3.348536 1.106285 4.866441 4.541217 3.024374 4.079960 3.623051 3.622558 0.000000 5.316930 2.249480 3.195809 2.985288 2.166291 4.316244 3.195985 1.104452 4.924719 4.458221 2.932989 4.251807 3.350266 4.199681 1.769152 0.000000 5.819175 3.947322 4.091665 3.461122 2.165183 4.606157 2.634891 1.103155 4.852008 4.032630 4.321727 5.608967 2.366894 4.971498 1.792618 1.802432 0.000000 2.746520 6.144805 4.601828 3.466297 3.965086 2.180519 3.444680 5.474964 1.097376 2.188169 5.774071 6.911791 4.347909 4.642664 5.937689 6.008998 5.925443 0.000000 4.646773 6.316959 5.354918 3.929218 3.461638 3.420516 2.176855 4.717245 2.175076 1.095016 6.337532 7.744961 2.502678 5.800329 5.463299 5.323799 4.708096 2.517913 0.000000 5.428763 2.851874 3.090206 4.423670 5.025076 5.502324 6.441796 4.587395 6.822718 7.217362 2.160333 1.104975 7.084093 3.243643 3.937866 4.302406 5.564240 7.680349 8.302802 0.000000 5.126392 2.676076 3.270055 4.560021 5.378064 5.399674 6.702889 5.260512 6.728695 7.284797 2.153400 1.102076 7.447059 3.385403 4.933876 4.778291 6.321608 7.473696 8.354856 1.778914 0.000000 4.185269 3.356337 2.576046 3.991534 5.036536 4.668001 6.352462 5.131906 6.071686 6.792629 2.216423 1.103995 7.204880 2.205425 4.596808 5.028541 6.199594 6.748615 7.882037 1.790769 1.799268 0.000000 0.987820 5.531717 3.642102 3.243747 4.444692 1.992855 4.689283 5.790572 2.545849 3.944606 4.785366 5.493981 5.771184 3.223988 5.925780 6.181226 6.578561 2.390966 4.676540 6.382379 5.998896 5.050700 0.000000 1.4710249 0.7278289 0.5196688 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= 140 140 140 140 140 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 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= 4465 NPrTT= 22863 LenC2= 4246 LenP2D= 14827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.59D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.753983943188 -553.722910762211 0.031073180977 -553.937490278992 -0.214579516781 -553.902649420627 0.034840858365 -554.024285614483 -0.121636193857 -554.046822308631 -0.022536694147 -554.047275007432 -0.000452698802 -554.047446125188 -0.000171117755 -554.047454343869 -0.000008218682 -554.047455694783 -0.000001350913 -554.047398083124 0.000057611659 -554.047398358902 -0.000000275778 -554.047398299793 0.000000059109 -554.047398399063 -0.000000099270 -554.047398406514 -0.000000007451 -554.047398407025 -0.000000000512 -554.047398407053 -0.000000000028 -554.047398407066 -0.000000000013 -554.047398407 18 5.521678666082e+02 -2.674982249193e+03 8.781079025789e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.23122515e-01 -1.29466307e-01 1.39874817e+00 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.028647715 -0.010861159 0.008266207 -0.016400662 0.000939784 -0.048913327 0.019748808 0.000981999 0.006901956 -0.001047661 -0.002630600 -0.008149962 -0.006182623 0.016266566 -0.001913761 -0.016077390 0.002607634 -0.005171012 -0.011799638 0.003252058 -0.002135458 0.003430519 0.005195365 0.001258615 -0.014664027 0.000486523 -0.002731198 -0.008122751 -0.002498634 -0.002158606 0.005421081 -0.001205846 0.040427984 0.006964226 -0.000359326 0.004312950 -0.000572692 0.006013926 -0.000143610 0.007359936 -0.001630737 0.003379448 0.007018789 0.001914662 0.004247764 0.007501514 0.001547462 -0.001990410 -0.004317769 0.002435032 -0.001067876 -0.002730195 -0.008003636 -0.000729552 -0.006188110 -0.000642368 -0.001592195 0.003136213 0.004876200 0.006423721 0.002027324 -0.000017175 -0.002756726 0.002821319 -0.004742650 0.006331044 -0.005973924 -0.013925080 -0.002095996 0.048913327 0.010615974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.067048372658 -554.067076332036 -0.000027959378 -554.067060425067 0.000015906968 -554.067059166201 0.000001258866 -554.067060821347 -0.000001655146 -554.067060806920 0.000000014427 -554.067060825693 -0.000000018773 -554.067060825896 -0.000000000203 -554.067060825949 -0.000000000053 -554.067060825962 -0.000000000013 -554.067060826 10 5.513640165216e+02 -2.660394042877e+03 8.713263596165e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805649 -18.729553 -14.033057 -10.001782 -9.973025 -9.947507 -9.918796 -9.911851 -9.908891 -9.901084 -9.899015 -9.876747 -0.981734 -0.942932 -0.853416 -0.774581 -0.701074 -0.689338 -0.655562 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 0.85949 0.94383 0.89880 1.17418 0.98044 1.30559 0.42463 0.22020 0.53005 1.13251 0.85920 0.97216 0.86341 1.32096 1.03560 1.02412 0.44311 0.32113 0.28135 1.15917 0.83109 0.82445 0.74836 0.95562 1.07824 1.07867 0.11563 0.32540 0.33768 1.17430 0.81399 0.75408 0.36099 0.80798 0.93347 0.85370 -0.05126 -0.04458 0.19811 1.17443 0.81394 0.76088 0.37833 0.90527 0.89765 0.76554 -0.09944 -0.17134 0.16915 1.17443 0.81391 0.77128 0.32986 0.91286 0.79273 0.83032 0.00725 0.00042 0.20708 1.17437 0.81409 0.75027 0.54653 0.90035 0.92891 0.78945 0.08646 0.18535 0.25040 1.17417 0.81429 0.72216 0.73900 0.93301 0.86814 0.93799 0.21607 0.16992 0.24157 1.17431 0.81417 0.74342 0.53754 0.89012 0.92880 0.82221 0.05700 0.15759 0.26543 1.17441 0.81416 0.75550 0.51472 0.92943 0.90558 0.77048 0.13992 -0.02864 0.23365 1.17460 0.81419 0.79448 0.25465 0.88069 0.78127 0.80107 0.09511 0.10017 0.09345 1.17420 0.81432 0.72690 0.71172 0.88438 0.92331 0.92766 0.17399 0.21506 0.22397 0.51600 0.25127 0.48973 0.18573 0.50787 0.27336 0.49958 0.20592 0.51250 0.27243 0.51290 0.26623 0.51569 0.25833 0.50382 0.24522 0.50450 0.23986 0.51091 0.27331 0.48165 0.15302 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 N C C C C C C C C C H H H H H H H H H H H -0.469488 -0.253562 -0.454319 0.199248 0.405602 0.159856 -0.426195 -0.816335 -0.390601 -0.209200 0.210326 -0.775503 0.232733 0.324536 0.218772 0.294502 0.215069 0.220870 0.225983 0.250961 0.255637 0.215779 0.365329 0.00000 -5.27283686e-01 -1.16907230e+00 1.01227862e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3402 -2.9715 2.5730 4.1528 -62.5070 -61.3066 -75.7442 -0.3550 7.5183 1.0460 4.0123 5.2127 -9.2249 -0.3550 7.5183 1.0460 -4.0415 -58.1088 -9.0896 -28.2538 -24.2862 3.1937 1.6459 -13.6873 2.0108 8.6348 -1665.0675 -731.4254 -188.2290 -80.3289 4.9376 -27.7805 31.2884 -49.7395 47.4257 -427.5574 -356.4124 -183.1921 28.2900 -8.4251 -31.7185 0 -554.0670608 5.83E-9 2.229E-5 2.9830158,3.8755017,-6.8585175,-0.2638992,5.5896835,0.7777049 C01 [X(C9H11N1O2)] -0.5272837 -1.1690723 1.0122786 @ 0.000014841 -0.000021595 -0.000044772 0.000002884 0.000048521 -0.000015677 0.000043949 0.000053615 -0.000032155 -0.000040678 -0.000008006 -0.000009564 0.000015153 -0.000015045 0.000004964 0.000014342 0.000026746 0.000024451 -0.000011582 0.000005499 0.000022634 -0.000003351 -0.000003209 -0.000010545 0.000008648 -0.000015925 -0.000008651 -0.000011962 -0.000005198 0.000001928 -0.000012814 -0.000089588 0.000043683 -0.000055146 -0.000015370 -0.000030929 -0.000005114 -0.000006978 0.000007552 -0.000005907 -0.000005552 -0.000001024 -0.000010177 0.000007537 0.000015385 0.000005245 -0.000003442 0.000008537 0.000001676 -0.000003997 0.000001338 -0.000001390 0.000001404 -0.000004900 -0.000000182 -0.000005482 0.000007432 0.000013864 0.000017681 -0.000004459 0.000002588 0.000023053 -0.000001467 0.000032991 0.000005967 0.000004492 0.000002123 0.000009365 0.000021747 154.10179999999997 AuxInfo=1/0/N:8,12,10,7,9,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s5;s6;s7s9;s2s3;s11;s7;s3;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000153835 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:8,12,10,7,9,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s5;s6;s7s9;s2s3;s11;s7;s3;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3031.inp" -scrdir="/scratch/" chk=000153835-Freq.chk nprocshared=8 mem=21GB #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 000153835 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000103 0.000030 0.009582 0.003402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.028671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.6366287692 142 332 142 44 44 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 0 154.10179999999997 AuxInfo=1/0/N:8,12,10,7,9,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s5;s6;s7s9;s2s3;s11;s7;s3;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.608967 0.000000 2.656317 2.351232 0.000000 2.397184 2.965764 1.429554 0.000000 3.712550 3.206313 2.521915 1.423617 0.000000 1.414576 4.151889 2.421366 1.423950 2.460679 0.000000 4.206581 4.461120 3.783954 2.438439 1.421046 2.794743 0.000000 4.959998 2.941249 3.030528 2.568204 1.513220 3.861535 2.541686 0.000000 2.479986 5.195801 3.735747 2.473150 2.867792 1.407239 2.445594 4.378197 0.000000 3.747005 5.308273 4.260117 2.834273 2.474096 2.425779 1.409858 3.849418 1.413033 0.000000 3.817543 1.264993 1.399475 2.531843 3.230536 3.632891 4.580983 3.225861 4.885565 5.260729 0.000000 4.564546 2.446935 2.459649 3.841915 4.668332 4.765205 6.039069 4.544166 6.121311 6.655081 1.528897 0.000000 5.301539 5.029162 4.680219 3.427722 2.168810 3.890116 1.095511 2.723010 3.435804 2.171911 5.324366 6.794958 0.000000 2.272199 3.214205 1.024327 2.071880 3.338981 2.556701 4.477738 3.949539 3.946037 4.726575 2.066163 2.544122 5.440515 0.000000 5.036793 3.053705 2.839273 2.794899 2.171520 4.140788 3.348536 1.106286 4.866441 4.541217 3.024373 4.079959 3.623052 3.622558 0.000000 5.316930 2.249480 3.195809 2.985288 2.166291 4.316245 3.195985 1.104452 4.924719 4.458221 2.932988 4.251807 3.350266 4.199681 1.769152 0.000000 5.819174 3.947322 4.091664 3.461122 2.165183 4.606157 2.634891 1.103155 4.852008 4.032630 4.321726 5.608966 2.366894 4.971498 1.792617 1.802431 0.000000 2.746520 6.144804 4.601828 3.466297 3.965085 2.180518 3.444679 5.474964 1.097376 2.188169 5.774071 6.911792 4.347909 4.642664 5.937689 6.008998 5.925442 0.000000 4.646773 6.316959 5.354919 3.929219 3.461638 3.420516 2.176855 4.717245 2.175077 1.095016 6.337532 7.744962 2.502678 5.800329 5.463299 5.323800 4.708095 2.517913 0.000000 5.428763 2.851874 3.090205 4.423670 5.025076 5.502324 6.441796 4.587395 6.822717 7.217362 2.160333 1.104975 7.084093 3.243643 3.937866 4.302406 5.564240 7.680349 8.302802 0.000000 5.126392 2.676076 3.270055 4.560020 5.378063 5.399674 6.702889 5.260512 6.728694 7.284796 2.153401 1.102076 7.447058 3.385403 4.933876 4.778291 6.321608 7.473696 8.354857 1.778914 0.000000 4.185269 3.356336 2.576046 3.991533 5.036535 4.668001 6.352461 5.131906 6.071685 6.792629 2.216422 1.103995 7.204879 2.205425 4.596807 5.028540 6.199593 6.748615 7.882036 1.790768 1.799267 0.000000 0.987821 5.531717 3.642102 3.243747 4.444692 1.992855 4.689284 5.790572 2.545849 3.944606 4.785367 5.493982 5.771184 3.223988 5.925780 6.181226 6.578561 2.390966 4.676540 6.382379 5.998896 5.050700 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:8,12,10,7,9,5,11,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s5;s6;s7s9;s2s3;s11;s7;s3;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4710251 0.7278289 0.5196688 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= 4465 NPrTT= 22863 LenC2= 4246 LenP2D= 14827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.59D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.782873982723 -553.693049801554 0.089824181169 -553.950803313355 -0.257753511801 -554.015949195627 -0.065145882272 -554.063110258865 -0.047161063238 -554.066706601491 -0.003596342626 -554.066966032311 -0.000259430820 -554.067038073229 -0.000072040918 -554.067042526707 -0.000004453478 -554.067056632346 -0.000014105639 -554.067056682995 -0.000000050650 -554.067056816382 -0.000000133386 -554.067056861636 -0.000000045254 -554.067056888007 -0.000000026371 -554.067056888607 -0.000000000600 -554.067056888619 -0.000000000012 -554.067056888624 -0.000000000005 -554.067056889 17 5.513639877617e+02 -2.660394023330e+03 8.713263499104e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 2818572288 MDV= 2766944196 LenX= 2766944196 LenY= 2766923591 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= 10153 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= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 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= 5.99D-15 1.39D-09 XBig12= 2.83D+02 1.13D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 6.39D+01 1.64D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 2.70D-01 5.08D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 6.36D-05 7.04D-04. 44 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 9.69D-09 1.57D-05. 5 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.32D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 4.07D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.021 -0.174 122.248 5.201 1.990 62.720 262.089 -2.965 244.780 8.171 17.090 110.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT621S Fri Sep 1 08:03:47 2017 -18.80565 -18.72955 -14.03305 -10.00178 -9.97302 -9.94750 -9.91881 -9.91186 -9.90890 -9.90109 -9.89902 -9.87675 -0.98174 -0.94293 -0.85341 -0.77458 -0.70108 -0.68934 -0.65556 -0.61918 -0.56811 -0.56208 -0.51640 -0.48725 -0.47436 -0.43161 -0.42316 -0.40913 -0.39537 -0.37855 -0.37226 -0.35818 -0.35420 -0.34966 -0.33861 -0.32654 -0.32305 -0.31092 -0.30280 -0.28552 -0.25197 -0.20918 -0.19910 -0.19115 -0.04465 -0.02870 -0.00842 0.01967 0.06797 0.08435 0.10135 0.11459 0.12016 0.13309 0.14562 0.14851 0.15130 0.15901 0.17191 0.17672 0.18462 0.19224 0.20755 0.21001 0.23034 0.24118 0.25706 0.26118 0.27305 0.27644 0.28211 0.29393 0.31504 0.32452 0.34411 0.34933 0.35881 0.36143 0.37247 0.38377 0.39565 0.39884 0.40119 0.41370 0.42135 0.42511 0.45048 0.45347 0.47679 0.50793 0.51604 0.52783 0.55237 0.55902 0.59736 0.61826 0.62701 0.64274 0.67312 0.69870 0.71177 0.72232 0.75758 0.79144 0.79553 0.83327 0.84268 0.86698 0.91321 0.92253 0.92773 0.95134 0.96995 0.99771 1.02959 1.06039 1.07532 1.10468 1.12145 1.13551 1.15721 1.17614 1.18788 1.22184 1.24296 1.31302 1.42717 1.48376 1.68194 1.72640 22.28308 22.41683 22.54997 22.58551 22.60819 22.63894 22.66974 22.67992 22.78156 31.50663 41.50756 41.55942 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 N C C C C C C C C C H H H H H H H H H H H -0.469499 -0.253562 -0.454419 0.199429 0.405519 0.159794 -0.426257 -0.816330 -0.390552 -0.209148 0.210372 -0.775531 0.232771 0.324518 0.218785 0.294508 0.215064 0.220849 0.225966 0.250963 0.255636 0.215784 0.365338 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.104160 -0.253562 -0.129901 0.199429 0.405519 0.159794 -0.193487 -0.087973 -0.169703 0.016818 0.210372 -0.053147 0.00000 6.48791881e-01 -1.23251903e+00 -8.54160644e-01 1.51021268e+02 -1.73976826e-01 1.22247943e+02 5.20078304e+00 1.99041600e+00 6.27197556e+01 -15.0123 -3.8320 -0.0008 -0.0007 -0.0006 9.2803 53.0537 74.0177 83.2834 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 53.0310 74.0073 83.2776 113.4021 169.1064 198.1886 229.8254 275.7496 299.8108 309.9121 335.3074 362.3247 480.5282 496.2390 513.3513 531.1561 555.8371 588.2011 598.0352 637.7266 706.7020 731.9867 763.1597 832.9562 859.3405 909.9472 952.4762 957.0685 993.2980 1016.3698 1038.4247 1051.4637 1091.0056 1152.7879 1177.7672 1215.0868 1250.7148 1255.1714 1291.7658 1385.3809 1390.9079 1399.3300 1441.5890 1447.8133 1451.6341 1468.4756 1477.1390 1495.7350 1498.2342 1596.1371 1620.5515 1634.8755 2980.0907 2994.3974 3062.5810 3087.0568 3090.6221 3111.4253 3119.3364 3135.6938 3162.0837 3510.4728 3605.8100 1.1162 5.1368 3.0008 4.2913 1.5849 2.0663 3.1207 4.5781 3.0865 2.4860 1.3825 3.4597 3.5651 4.3618 3.9078 5.2843 3.8023 3.7153 2.8000 1.5368 3.7146 2.9847 1.6859 4.8189 1.3475 4.3638 1.4838 2.3889 1.5858 2.0609 1.6461 1.5422 1.6689 1.3473 1.2462 3.6655 2.5147 2.0175 2.2774 1.2222 5.9386 1.2562 1.9471 1.1100 1.1003 1.0913 1.2866 2.7527 1.7733 6.0111 7.2913 4.9947 1.0365 1.0365 1.0965 1.0990 1.1001 1.0993 1.0883 1.0898 1.0991 1.0758 1.0662 0.0018 0.0166 0.0123 0.0325 0.0267 0.0478 0.0971 0.2051 0.1635 0.1407 0.0916 0.2676 0.4850 0.6328 0.6068 0.8784 0.6921 0.7574 0.5900 0.3683 1.0930 0.9422 0.5785 1.9699 0.5863 2.1289 0.7931 1.2893 0.9218 1.2543 1.0458 1.0045 1.1704 1.0549 1.0185 3.1886 2.3176 1.8727 2.2390 1.3821 6.7692 1.4493 2.3840 1.3709 1.3661 1.3865 1.6540 3.6284 2.3453 9.0228 11.2818 7.8655 5.4236 5.4756 6.0593 6.1706 6.1912 6.2703 6.2389 6.3133 6.4747 7.8113 8.1679 0.7462 5.3789 3.3221 0.6365 5.1535 5.1149 3.0389 7.5531 4.4003 44.9625 92.0621 4.1109 4.5344 12.6615 3.9646 3.0140 1.7293 5.9436 6.3951 69.9380 34.4583 27.3431 53.2272 6.6581 0.0728 15.6407 10.7555 31.2790 7.1641 58.1570 19.2130 9.6983 16.6003 88.0094 21.0896 25.6373 57.7346 48.5303 60.7172 64.0767 34.1963 34.9777 65.7968 40.3184 29.3088 20.1510 58.7872 67.4260 194.8913 28.9114 32.6133 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