Gaussian 09 GINC-KIMIK2070 CBGUSER 000192744 EM64L-G09RevD.01 18-Oct-2017 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 236.13939999999985 0 1 AuxInfo=1/0/N:13,14,9,10,15,16,11,12,7,8,17,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:26OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;;s9s11;s10s12;s5s11;s6s12;s1s3s11;s2s4s12;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23705.inp" -scrdir="/scratch/" chk=000192744.chk nprocshared=4 mem=3GB #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 000192744 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 17 25 18 26 17 18 7 15 8 16 8 9 10 13 19 14 20 13 15 17 14 16 18 21 22 23 24 1.3792 0.9967 1.3792 0.9967 1.209 1.209 1.3702 1.3499 1.3702 1.3499 1.4915 1.4073 1.4073 1.3963 1.095 1.3963 1.095 1.4025 1.4139 1.4737 1.4025 1.4139 1.4737 1.0957 1.0957 1.1019 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 7 8 5 5 8 6 6 7 7 7 13 8 8 14 13 13 15 14 14 16 9 9 11 10 10 12 5 5 11 6 6 12 1 1 3 2 2 4 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 26 15 16 8 9 9 7 10 10 13 19 19 14 20 20 15 17 17 16 18 18 11 21 21 12 22 22 11 23 23 12 24 24 3 11 11 4 12 12 112.2018 112.2018 118.6533 118.6533 115.8646 122.1457 121.9897 115.8646 122.1457 121.9896 118.9336 120.1671 120.898 118.9335 120.1671 120.8979 118.9099 119.363 121.7271 118.9099 119.363 121.7272 119.1558 120.8499 119.9944 119.1558 120.8499 119.9944 122.2017 116.9644 120.834 122.2018 116.9644 120.8339 119.6187 111.0809 129.3004 119.6186 111.081 129.3004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 25 25 26 26 15 15 7 7 16 16 8 8 5 5 9 9 5 5 8 8 6 6 7 7 7 7 19 19 8 8 20 20 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 18 18 7 7 15 15 8 8 16 16 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 3 11 4 12 8 9 11 23 7 10 12 24 6 10 6 10 13 19 13 19 14 20 14 20 11 21 11 21 12 22 12 22 9 21 9 21 5 23 5 23 1 3 1 3 10 22 10 22 6 24 6 24 2 4 2 4 -0.0754 179.9557 -0.0752 179.9556 179.9758 -0.0876 0.1106 -179.8887 179.9759 -0.0875 0.1105 -179.8886 -169.5937 10.4696 10.4695 -169.4672 0.0471 179.6222 179.9799 -0.445 0.0472 179.6222 179.9799 -0.4451 -0.028 179.9346 -179.5998 0.3627 -0.028 179.9346 -179.5999 0.3627 0.0495 -179.9133 -179.9889 0.0482 -0.0933 179.906 179.9461 -0.0546 -179.8924 0.1427 0.0681 -179.8969 0.0495 -179.9134 -179.989 0.0481 -0.0931 179.9059 179.9463 -0.0547 -179.8921 0.1425 0.0683 -179.8971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6485 LenP2D= 21661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.09D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00753 0.01104 0.01113 0.01383 0.01616 0.01713 0.01723 0.01847 0.01958 0.01966 0.01967 0.01982 0.02032 0.02045 0.02053 0.02061 0.02068 0.02074 0.02102 0.02162 0.02181 0.02407 0.05946 0.14767 0.15516 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.22209 0.22331 0.23166 0.23400 0.23637 0.24575 0.24761 0.24919 0.25000 0.25000 0.25000 0.25000 0.25352 0.27476 0.33477 0.33523 0.33715 0.34152 0.34167 0.34178 0.34242 0.35295 0.35624 0.40735 0.40748 0.42220 0.43393 0.43585 0.43986 0.44203 0.45559 0.46037 0.48278 0.48666 0.49247 0.49863 0.50656 0.53758 0.54470 0.85284 1.00411 RFO step: Lambda=-3.93048843D-07. 1 2 3 0.00244619 0.00000251 0.00000000 0.00000154 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D55 D56 2.64971 1.87999 2.64971 1.87999 2.37060 2.37060 2.60024 2.56437 2.60024 2.56437 2.81276 2.68533 2.68533 2.65519 2.06423 2.65519 2.06423 2.68178 2.68587 2.80689 2.68178 2.68587 2.80689 2.06841 2.06841 2.06704 2.06704 1.90258 1.90258 2.06026 2.06026 2.03664 2.13784 2.10871 2.03664 2.13784 2.10871 2.07526 2.06790 2.14002 2.07526 2.06790 2.14002 2.06654 2.07753 2.13912 2.06654 2.07753 2.13912 2.07757 2.12573 2.07988 2.07757 2.12573 2.07988 2.14890 2.03780 2.09648 2.14890 2.03780 2.09648 2.12960 1.96333 2.19026 2.12960 1.96333 2.19026 0.00057 3.14123 0.00056 3.14124 -3.14070 -0.00069 0.00000 -3.14077 -3.14070 -0.00069 0.00000 -3.14077 3.13632 -0.00371 -0.00371 3.13944 0.00092 -3.14060 3.14086 -0.00066 0.00092 -3.14060 3.14086 -0.00066 -0.00044 3.14103 3.14107 -0.00064 -0.00044 3.14103 3.14107 -0.00064 -0.00020 3.14151 -3.14145 0.00026 0.00044 3.14118 -3.14150 -0.00076 -3.14060 0.00002 0.00134 -3.14122 -0.00020 3.14151 -3.14145 0.00026 0.00044 3.14118 -3.14150 -0.00076 -3.14061 0.00002 0.00133 -3.14121 -0.00010 -0.00007 -0.00010 -0.00007 -0.00013 -0.00013 0.00000 0.00005 0.00000 0.00005 0.00008 0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00011 -0.00007 -0.00004 0.00011 -0.00007 -0.00004 -0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00007 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00038 -0.00001 0.00038 -0.00001 -0.00016 -0.00016 0.00022 -0.00005 0.00022 -0.00005 0.00009 -0.00006 -0.00007 0.00023 -0.00007 0.00023 -0.00007 -0.00009 0.00004 0.00032 -0.00009 0.00004 0.00032 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00019 0.00005 0.00005 0.00006 -0.00009 0.00002 0.00006 -0.00009 0.00002 0.00000 0.00023 -0.00022 0.00000 0.00023 -0.00022 -0.00002 -0.00014 0.00016 -0.00002 -0.00014 0.00016 0.00004 -0.00022 0.00018 0.00004 -0.00022 0.00018 0.00002 0.00009 -0.00012 0.00002 0.00009 -0.00012 0.00041 -0.00037 -0.00005 0.00041 -0.00037 -0.00005 -0.00038 0.00036 -0.00037 0.00035 -0.00041 0.00033 0.00020 -0.00016 -0.00041 0.00033 0.00020 -0.00016 0.00240 0.00169 0.00169 0.00097 -0.00064 -0.00073 0.00012 0.00003 -0.00064 -0.00073 0.00012 0.00003 0.00043 0.00068 0.00052 0.00077 0.00043 0.00068 0.00052 0.00077 0.00006 -0.00019 -0.00012 -0.00036 -0.00039 -0.00002 -0.00021 0.00016 -0.00005 0.00072 -0.00023 0.00054 0.00006 -0.00019 -0.00012 -0.00036 -0.00039 -0.00002 -0.00021 0.00016 -0.00004 0.00072 -0.00022 0.00054 -0.00051 -0.00010 -0.00051 -0.00010 -0.00010 -0.00010 -0.00026 0.00010 -0.00026 0.00010 0.00002 0.00002 0.00002 -0.00017 0.00003 -0.00017 0.00003 0.00003 0.00000 -0.00009 0.00003 0.00000 -0.00009 0.00002 0.00002 -0.00003 -0.00003 0.00047 0.00047 0.00007 0.00007 -0.00004 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00012 -0.00007 -0.00005 0.00012 -0.00007 0.00008 0.00007 -0.00016 0.00008 0.00007 -0.00016 -0.00009 -0.00010 0.00019 -0.00009 -0.00010 0.00019 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00013 0.00009 -0.00013 0.00009 -0.00070 0.00057 -0.00021 -0.00096 -0.00070 0.00057 -0.00021 -0.00096 0.00285 0.00161 0.00161 0.00037 -0.00054 -0.00038 0.00078 0.00093 -0.00054 -0.00038 0.00078 0.00093 0.00014 -0.00009 -0.00003 -0.00026 0.00014 -0.00009 -0.00003 -0.00026 0.00019 0.00042 0.00014 0.00037 -0.00017 0.00060 -0.00011 0.00066 -0.00056 -0.00033 -0.00061 -0.00039 0.00019 0.00042 0.00014 0.00037 -0.00017 0.00060 -0.00011 0.00066 -0.00056 -0.00034 -0.00061 -0.00039 -0.00012 -0.00012 -0.00012 -0.00012 -0.00027 -0.00027 -0.00004 0.00004 -0.00004 0.00004 0.00012 -0.00005 -0.00005 0.00006 -0.00004 0.00006 -0.00004 -0.00006 0.00004 0.00023 -0.00006 0.00004 0.00023 0.00002 0.00002 -0.00003 -0.00003 0.00028 0.00028 0.00012 0.00012 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00005 0.00027 -0.00021 -0.00005 0.00027 -0.00021 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 0.00009 0.00012 -0.00014 0.00002 0.00012 -0.00014 0.00002 -0.00007 -0.00001 0.00007 -0.00007 -0.00001 0.00007 0.00034 -0.00027 -0.00006 0.00034 -0.00027 -0.00006 -0.00051 0.00045 -0.00050 0.00044 -0.00110 0.00089 -0.00001 -0.00112 -0.00110 0.00089 -0.00001 -0.00112 0.00525 0.00329 0.00329 0.00133 -0.00118 -0.00111 0.00090 0.00097 -0.00118 -0.00111 0.00090 0.00097 0.00056 0.00059 0.00049 0.00051 0.00056 0.00059 0.00049 0.00051 0.00025 0.00023 0.00003 0.00001 -0.00056 0.00059 -0.00032 0.00082 -0.00061 0.00039 -0.00084 0.00016 0.00025 0.00023 0.00003 0.00001 -0.00056 0.00059 -0.00032 0.00082 -0.00060 0.00038 -0.00083 0.00015 2.64958 1.87988 2.64958 1.87988 2.37033 2.37033 2.60019 2.56441 2.60019 2.56441 2.81288 2.68528 2.68528 2.65526 2.06419 2.65526 2.06419 2.68172 2.68591 2.80712 2.68172 2.68591 2.80712 2.06844 2.06844 2.06701 2.06701 1.90286 1.90286 2.06038 2.06038 2.03666 2.13779 2.10874 2.03666 2.13779 2.10874 2.07521 2.06817 2.13981 2.07521 2.06817 2.13981 2.06647 2.07751 2.13921 2.06647 2.07751 2.13921 2.07769 2.12559 2.07991 2.07769 2.12559 2.07991 2.14884 2.03780 2.09655 2.14884 2.03780 2.09655 2.12993 1.96305 2.19020 2.12993 1.96305 2.19020 0.00006 -3.14151 0.00006 -3.14151 3.14139 0.00020 -0.00001 3.14130 3.14139 0.00020 -0.00001 3.14130 3.14157 -0.00042 -0.00042 3.14077 -0.00026 3.14148 -3.14143 0.00031 -0.00026 3.14148 -3.14143 0.00031 0.00012 -3.14157 3.14156 -0.00013 0.00012 -3.14157 3.14156 -0.00013 0.00006 -3.14144 -3.14142 0.00027 -0.00011 -3.14142 3.14136 0.00006 -3.14121 0.00041 0.00050 -3.14107 0.00006 -3.14144 -3.14142 0.00027 -0.00011 -3.14142 3.14136 0.00006 -3.14121 0.00041 0.00050 -3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000036 0.009133 0.002446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.982759e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 17 25 18 26 17 18 7 15 8 16 8 9 10 13 19 14 20 13 15 17 14 16 18 21 22 23 24 1.4022 0.9949 1.4022 0.9949 1.2545 1.2545 1.376 1.357 1.376 1.357 1.4884 1.421 1.421 1.4051 1.0923 1.4051 1.0923 1.4191 1.4213 1.4853 1.4191 1.4213 1.4853 1.0946 1.0946 1.0938 1.0938 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 7 8 5 5 8 6 6 7 7 7 13 8 8 14 13 13 15 14 14 16 9 9 11 10 10 12 5 5 11 6 6 12 1 1 3 2 2 4 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 26 15 16 8 9 9 7 10 10 13 19 19 14 20 20 15 17 17 16 18 18 11 21 21 12 22 22 11 23 23 12 24 24 3 11 11 4 12 12 109.0098 109.0098 118.0443 118.0443 116.6907 122.4892 120.8201 116.6907 122.4892 120.8201 118.9035 118.4821 122.6144 118.9035 118.4821 122.6144 118.4038 119.0335 122.5627 118.4038 119.0335 122.5627 119.036 121.7954 119.1685 119.036 121.7954 119.1685 123.1231 116.7575 120.1193 123.1231 116.7575 120.1193 122.0169 112.4904 125.4927 122.0169 112.4904 125.4927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 25 25 26 26 15 15 7 7 16 16 8 8 5 5 9 9 5 5 8 8 6 6 7 7 7 7 19 19 8 8 20 20 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 17 17 18 18 7 7 15 15 8 8 16 16 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 3 11 4 12 8 9 11 23 7 10 12 24 6 10 6 10 13 19 13 19 14 20 14 20 11 21 11 21 12 22 12 22 9 21 9 21 5 23 5 23 1 3 1 3 10 22 10 22 6 24 6 24 2 4 2 0.0327 -180.0209 0.0322 -180.0204 180.0514 -0.0395 -0.0001 180.0471 180.0514 -0.0395 -0.0001 180.0471 179.698 -0.2128 -0.2128 179.8765 0.0527 180.057 -180.0419 -0.0375 0.0527 180.057 -180.0419 -0.0375 -0.0254 -180.0323 179.9701 -0.0369 -0.0254 -180.0323 179.9701 -0.0369 -0.0113 -180.0046 -179.9919 0.0149 0.0253 -180.0235 180.0052 -0.0436 -179.9433 0.0009 0.0769 -179.9788 -0.0113 -180.0046 -179.9919 0.0149 0.0253 -180.0235 180.0052 -0.0436 -179.9438 0.0014 0.0764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:13,14,9,10,15,16,11,12,7,8,17,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:26OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;;s9s11;s10s12;s5s11;s6s12;s1s3s11;s2s4s12;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.217890 0.000000 2.238800 11.223262 0.000000 11.223262 2.238800 11.659206 0.000000 4.063886 7.282340 4.836737 7.159808 0.000000 7.282340 4.063886 7.159808 4.836737 3.640188 0.000000 4.897742 6.331226 5.089807 6.571401 1.370224 2.425964 0.000000 6.331225 4.897742 6.571400 5.089807 2.425963 1.370224 1.491527 0.000000 4.764901 6.900334 4.332677 7.514900 2.431065 2.843731 1.407313 2.535585 0.000000 6.900334 4.764902 7.514900 4.332678 2.843730 2.431066 2.535585 1.407314 3.814024 0.000000 2.352944 9.055009 2.427107 9.309418 2.419821 5.036450 2.760420 4.250694 2.413448 5.104280 0.000000 9.055010 2.352944 9.309418 2.427107 5.036451 2.419821 4.250695 2.760421 5.104280 2.413450 7.010812 0.000000 3.654964 8.295637 2.941254 8.857628 2.812565 4.236100 2.414836 3.799913 1.396277 4.945811 1.402512 6.463136 0.000000 8.295637 3.654965 8.857628 2.941254 4.236100 2.812567 3.799913 2.414837 4.945812 1.396278 6.463136 1.402513 6.186625 0.000000 2.714656 8.566750 3.670201 8.508979 1.349928 4.758184 2.339597 3.674730 2.766329 4.190665 1.413866 6.358978 2.425556 5.584707 0.000000 8.566750 2.714657 8.508978 3.670202 4.758183 1.349927 3.674729 2.339597 4.190664 2.766330 6.358977 1.413867 5.584706 2.425557 5.972780 0.000000 1.379207 10.518021 1.209034 10.775042 3.767990 6.482735 4.234150 5.724129 3.760210 6.538169 1.473748 8.484373 2.483141 7.910843 2.522392 7.815062 0.000000 10.518020 1.379207 10.775042 1.209035 6.482735 3.767989 5.724129 4.234150 6.538169 3.760211 8.484372 1.473747 7.910842 2.483142 7.815062 2.522392 9.957980 0.000000 5.760651 6.414798 5.038929 7.335101 3.414204 2.519247 2.174468 2.766125 1.094992 4.157172 3.415255 4.918151 2.172285 5.062432 3.860767 3.783826 4.652501 6.262357 0.000000 6.414798 5.760652 7.335101 5.038930 2.519247 3.414205 2.766125 2.174468 4.157172 1.094991 4.918151 3.415256 5.062431 2.172285 3.783827 3.860767 6.262358 4.652502 4.731679 0.000000 4.040027 8.912196 2.668836 9.669060 3.908174 4.913708 3.418045 4.702569 2.172335 5.931433 2.168853 7.250203 1.095660 7.110997 3.423139 6.238572 2.693860 8.661583 2.520418 6.120290 0.000000 8.912196 4.040027 9.669059 2.668836 4.913707 3.908174 4.702569 3.418045 5.931433 2.172335 7.250202 2.168854 7.110996 1.095659 6.238573 3.423139 8.661583 2.693860 6.120289 2.520418 8.076633 0.000000 2.379745 9.356912 3.979586 9.086751 2.094114 5.704767 3.324906 4.520070 3.867903 4.775251 2.193196 7.080250 3.432697 6.151092 1.101861 6.850158 2.770738 8.500735 4.962023 4.144997 4.346787 6.657391 0.000000 9.356911 2.379746 9.086750 3.979586 5.704766 2.094114 4.520070 3.324906 4.775251 3.867904 7.080248 2.193195 6.151091 3.432698 6.850158 1.101861 8.500734 2.770737 4.144996 4.962023 6.657391 4.346786 7.782595 0.000000 0.996672 12.196230 2.356849 12.219877 5.060557 8.236478 5.870082 7.315656 5.645738 7.896335 3.241247 10.046290 4.443684 9.291793 3.711280 9.533411 1.983538 11.510882 6.596902 7.397672 4.651150 9.900790 3.319245 10.300284 0.000000 12.196230 0.996672 12.219877 2.356848 8.236478 5.060557 7.315657 5.870082 7.896335 5.645739 10.046289 3.241246 9.291793 4.443685 9.533411 3.711281 11.510882 1.983537 7.397673 6.596903 9.900790 4.651150 10.300284 3.319245 13.177310 0.000000 1.9492593 0.1432527 0.1336024 -14.01920 -10.04932 -10.04932 -9.96997 -9.96985 -9.95953 -9.95953 -9.94801 -9.94801 -9.94322 -9.94321 -9.93145 -9.93144 -1.04604 -1.04604 -0.95766 -0.95763 -0.90243 -0.88703 -0.76902 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81497 -18.81497 -18.77649 -18.77649 -14.01920 -14.01920 -10.04932 -10.04932 -9.96997 -9.96985 -9.95953 -9.95953 -9.94801 -9.94801 -9.94322 -9.94321 -9.93145 -9.93144 -1.04604 -1.04604 -0.95766 -0.95763 -0.90243 -0.88703 -0.76902 -0.76883 -0.74561 -0.71726 -0.65802 -0.61796 -0.60866 -0.58489 -0.56907 -0.55080 -0.50863 -0.50145 -0.47723 -0.47288 -0.44427 -0.42700 -0.42613 -0.42571 -0.41942 -0.41258 -0.40845 -0.39885 -0.39362 -0.37104 -0.36387 -0.36172 -0.35041 -0.34991 -0.34475 -0.29554 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85946 0.94833 0.88049 1.06301 1.13929 1.26598 0.28417 0.35055 0.51765 1.13229 0.85946 0.94833 0.88049 1.06301 1.13929 1.26598 0.28417 0.35055 0.51765 1.13245 0.85921 0.97301 0.83965 1.20768 1.17969 1.02264 0.32636 0.31288 0.36237 1.13245 0.85921 0.97301 0.83965 1.20768 1.17969 1.02264 0.32636 0.31288 0.36237 1.15973 0.83030 0.88513 0.75629 1.00072 1.10643 0.82644 -0.01891 0.20465 0.28495 1.15973 0.83030 0.88513 0.75629 1.00072 1.10643 0.82644 -0.01891 0.20465 0.28495 1.17441 0.81380 0.77145 0.41329 0.91821 0.89267 0.75859 -0.06303 0.02185 0.21399 1.17441 0.81380 0.77145 0.41329 0.91821 0.89267 0.75858 -0.06303 0.02185 0.21399 1.17435 0.81401 0.75611 0.52249 0.93480 0.95194 0.74196 0.00542 0.15112 0.21244 1.17435 0.81401 0.75611 0.52249 0.93480 0.95194 0.74196 0.00542 0.15112 0.21244 1.17429 0.81397 0.75786 0.40988 0.89441 0.93935 0.80333 -0.07847 -0.22259 0.23700 1.17429 0.81397 0.75786 0.40988 0.89441 0.93935 0.80333 -0.07847 -0.22259 0.23700 1.17440 0.81395 0.75629 0.56843 0.94345 0.95015 0.71730 0.03489 0.12490 0.20705 1.17440 0.81395 0.75629 0.56843 0.94345 0.95015 0.71730 0.03489 0.12490 0.20705 1.17442 0.81398 0.76615 0.56671 0.88214 0.97001 0.72970 0.17577 0.19327 0.19334 1.17442 0.81398 0.76615 0.56671 0.88214 0.97001 0.72970 0.17577 0.19327 0.19334 1.17454 0.81381 0.80786 0.19233 0.93744 0.80617 0.74408 0.15162 0.09379 0.16285 1.17454 0.81381 0.80786 0.19233 0.93744 0.80617 0.74408 0.15162 0.09379 0.16285 0.50660 0.20418 0.50660 0.20418 0.50935 0.21242 0.50936 0.21242 0.50809 0.20595 0.50809 0.20595 0.46837 0.14248 0.46837 0.14248 0.0000 0.0000 -0.1380 0.1380 -92.7412 -101.2732 -103.2289 18.0938 0.0001 0.0000 6.3399 -2.1921 -4.1478 18.0938 0.0001 0.0000 -0.0007 0.0001 4.8485 -0.0003 0.0002 17.4575 -0.0003 0.0000 -0.8337 0.1063 -7285.9579 -706.7803 -108.2709 1162.5512 -0.0068 -26.6483 -0.0006 -0.0109 -0.0007 -1539.6617 -1399.2368 -151.5914 0.0022 -0.0037 -7.6507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:13,14,9,10,15,16,11,12,7,8,17,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:26OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;;s9s11;s10s12;s5s11;s6s12;s1s3s11;s2s4s12;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.378421 0.000000 2.324835 11.286504 0.000000 11.286504 2.324835 11.666685 0.000000 4.144488 7.368294 4.876639 7.142020 0.000000 7.368294 4.144487 7.142020 4.876639 3.669956 0.000000 4.973267 6.411603 5.098369 6.570401 1.375986 2.438998 0.000000 6.411603 4.973267 6.570401 5.098369 2.438998 1.375986 1.488450 0.000000 4.834329 6.976906 4.313081 7.534372 2.452174 2.834573 1.421015 2.530236 0.000000 6.976906 4.834329 7.534372 4.313081 2.834573 2.452174 2.530236 1.421015 3.824560 0.000000 2.401186 9.155014 2.437954 9.325121 2.443237 5.060693 2.780690 4.268635 2.433879 5.122072 0.000000 9.155014 2.401186 9.325121 2.437954 5.060693 2.443237 4.268635 2.780690 5.122072 2.433879 7.049217 0.000000 3.712071 8.381972 2.910708 8.881791 2.840082 4.239208 2.433841 3.806152 1.405068 4.964076 1.419138 6.491104 0.000000 8.381972 3.712071 8.881791 2.910708 4.239208 2.840082 3.806152 2.433841 4.964076 1.405068 6.491104 1.419138 6.213314 0.000000 2.788398 8.656001 3.714498 8.498562 1.357006 4.781223 2.343196 3.685714 2.777273 4.191387 1.421299 6.386933 2.439869 5.596158 0.000000 8.656001 2.788397 8.498562 3.714498 4.781223 1.357006 3.685714 2.343196 4.191387 2.777273 6.386933 1.421299 5.596159 2.439869 5.994543 0.000000 1.402164 10.628582 1.254467 10.801883 3.805155 6.515648 4.266035 5.753895 3.788147 6.569795 1.485345 8.534522 2.503243 7.952046 2.549283 7.852835 0.000000 10.628583 1.402164 10.801883 1.254467 6.515648 3.805155 5.753895 4.266034 6.569795 3.788147 8.534522 1.485345 7.952046 2.503243 7.852835 2.549282 10.019839 0.000000 5.837571 6.454304 5.027081 7.333839 3.418418 2.459611 2.166325 2.723179 1.092342 4.137793 3.444673 4.897032 2.195883 5.047936 3.867679 3.742907 4.694778 6.257686 0.000000 6.454304 5.837571 7.333839 5.027081 2.459611 3.418418 2.723179 2.166325 4.137793 1.092342 4.897032 3.444673 5.047936 2.195883 3.742907 3.867679 6.257686 4.694778 4.690609 0.000000 4.070625 9.007020 2.594337 9.710165 3.934372 4.921091 3.442248 4.713889 2.189270 5.956744 2.173967 7.285720 1.094558 7.146094 3.431654 6.257250 2.695377 8.711812 2.570550 6.111895 0.000000 9.007021 4.070625 9.710165 2.594337 4.921091 3.934372 4.713889 3.442248 5.956744 2.189270 7.285720 2.173967 7.146094 1.094558 6.257250 3.431654 8.711812 2.695377 6.111895 2.570550 8.119369 0.000000 2.446234 9.444532 4.039424 9.065752 2.091523 5.727900 3.321596 4.530323 3.870910 4.772715 2.185593 7.107598 3.436988 6.159451 1.093829 6.871668 2.786452 8.537171 4.960758 4.103774 4.343419 6.674273 0.000000 9.444532 2.446234 9.065752 4.039424 5.727900 2.091523 4.530323 3.321596 4.772715 3.870910 7.107598 2.185593 6.159451 3.436988 6.871668 1.093829 8.537171 2.786452 4.103774 4.960758 6.674273 4.343419 7.803718 0.000000 0.994850 12.336201 2.394460 12.278424 5.136700 8.293730 5.924922 7.378376 5.676938 7.970159 3.257930 10.132570 4.454869 9.375190 3.779886 9.597764 1.965843 11.609108 6.632659 7.446222 4.623695 10.001048 3.408352 10.357098 0.000000 12.336201 0.994850 12.278423 2.394461 8.293729 5.136699 7.378376 5.924922 7.970159 5.676937 10.132570 3.257930 9.375189 4.454869 9.597764 3.779886 11.609108 1.965843 7.446221 6.632659 10.001048 4.623695 10.357098 3.408352 13.299423 0.000000 1.8907200 0.1418041 0.1319108 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6460 LenP2D= 21570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.09D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -871.126170492569 -871.044317140474 0.081853352096 -871.306363485257 -0.262046344783 -871.285894429960 0.020469055297 -871.395373585381 -0.109479155421 -871.416949296875 -0.021575711494 -871.417228696140 -0.000279399265 -871.417341595242 -0.000112899101 -871.417348422865 -0.000006827624 -871.417288391701 0.000060031164 -871.417287724031 0.000000667670 -871.417288791880 -0.000001067849 -871.417288807276 -0.000000015396 -871.417288832717 -0.000000025441 -871.417288834897 -0.000000002181 -871.417288835048 -0.000000000151 -871.417288835069 -0.000000000021 -871.417288835 17 8.681943460668e+02 -4.338068450769e+03 1.448085007161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69566851e-06 9.95777287e-07 -5.42808725e-02 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004899881 0.029636886 0.002836689 -0.004899867 -0.029636849 0.002836331 0.033920148 -0.063525052 -0.005795133 -0.033919666 0.063524495 -0.005795152 -0.003810216 0.007116871 -0.000443637 0.003811232 -0.007116242 -0.000443891 -0.007997977 0.008293037 0.000553740 0.007997701 -0.008293080 0.000553638 -0.005637691 -0.012807145 -0.000416269 0.005636705 0.012806368 -0.000416045 0.004480723 0.002014797 0.000348579 -0.004479222 -0.002013752 0.000348118 0.002383623 -0.010383939 -0.000910033 -0.002382977 0.010382059 -0.000909969 0.000985445 0.007520349 0.000531923 -0.000986657 -0.007520285 0.000532376 -0.023041884 0.042475593 0.003880643 0.023040929 -0.042475102 0.003881171 -0.001605831 0.003194465 0.000343501 0.001606035 -0.003194202 0.000343460 0.000856571 0.001240378 -0.000019803 -0.000857031 -0.001239610 -0.000019830 -0.002038492 -0.005593155 -0.000494326 0.002038546 0.005593140 -0.000494467 -0.004060246 -0.004137006 -0.000415814 0.004060217 0.004136981 -0.000415799 0.063525052 0.015321713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -871.428586053515 -871.428670798493 -0.000084744977 -871.428651005007 0.000019793485 -871.428649396073 0.000001608934 -871.428651533205 -0.000002137132 -871.428651480355 0.000000052850 -871.428651558023 -0.000000077668 -871.428651560116 -0.000000002093 -871.428651560578 -0.000000000461 -871.428651560616 -0.000000000038 -871.428651560635 -0.000000000019 -871.428651561 11 8.675134108140e+02 -4.318513903186e+03 1.438691532993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824896 -18.824896 -18.780312 -18.780312 -14.023266 -14.023265 -10.054674 -10.054669 -9.973023 -9.972895 -9.962376 -9.962372 -9.952940 -9.952938 -9.946317 -9.946314 -9.934017 -9.934009 -1.030442 -1.030438 -0.950003 -0.949971 -0.900352 -0.884644 -0.766000 -0.765801 -0.744929 -0.714493 -0.655922 -0.617357 -0.607812 -0.583744 -0.569353 -0.549087 -0.506779 -0.498473 -0.476476 -0.471302 -0.443020 -0.428823 -0.421716 -0.418804 -0.416487 -0.415566 -0.410273 -0.399560 -0.391759 -0.371173 -0.361352 -0.360822 -0.353561 -0.353301 -0.347063 -0.297518 -0.292748 -0.285879 -0.281032 -0.274715 -0.253260 -0.251313 -0.243222 -0.232310 -0.221321 -0.132886 -0.093333 -0.085357 -0.072740 -0.038127 0.006742 0.026938 0.027390 0.069089 0.089122 0.090418 0.101951 0.128832 0.128948 0.133058 0.139632 0.141585 0.147561 0.161233 0.171840 0.179181 0.188112 0.198386 0.208916 0.214914 0.218951 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29.117101 29.117102 22.045388 22.045627 15.956326 15.956954 15.955435 15.952184 15.953843 15.954332 15.953306 15.953590 15.954024 15.954320 15.953081 15.953969 2.507728 2.507681 2.847398 2.847492 1.804953 1.854004 1.729660 1.696339 1.743558 1.687080 1.703549 1.855778 1.586823 1.632480 1.945958 1.730883 1.203142 1.575374 1.758423 1.476982 1.747517 1.959862 2.104618 1.366629 1.460991 1.739456 1.562286 1.535056 1.265488 1.445949 1.300183 1.500422 2.238515 2.253787 1.688813 1.711785 2.120117 1.946499 1.596032 1.350113 2.394767 2.456934 1.409535 1.962426 1.934755 1.742156 1.980098 1.510041 1.726502 2.050937 2.023905 1.588891 1.590791 1.970511 1.308857 1.336808 2.049155 2.194029 2.023622 1.856911 1.650519 1.492455 1.685915 2.293965 1.747796 1.400922 1.215678 1.399480 1.513124 2.057062 1.790714 1.780434 1.235813 1.280424 1.181886 1.290872 1.518469 1.620480 1.595323 1.993311 1.324173 1.307890 1.628391 1.346379 1.980160 2.050235 1.821530 2.297667 2.085234 1.553766 1.383103 2.020840 2.526470 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0.30646 0.37608 1.15975 0.83027 0.88632 0.76544 0.99486 1.10337 0.82514 -0.00969 0.20405 0.28698 1.15975 0.83027 0.88632 0.76544 0.99486 1.10337 0.82514 -0.00969 0.20405 0.28698 1.17442 0.81381 0.77076 0.42292 0.91752 0.88975 0.75434 -0.06321 0.01664 0.21852 1.17442 0.81381 0.77076 0.42292 0.91752 0.88975 0.75434 -0.06321 0.01664 0.21852 1.17437 0.81402 0.75647 0.53019 0.93205 0.95075 0.73538 0.00343 0.14868 0.21590 1.17437 0.81402 0.75647 0.53019 0.93205 0.95075 0.73538 0.00343 0.14868 0.21590 1.17433 0.81400 0.75708 0.42383 0.88704 0.93453 0.79762 -0.09584 -0.21556 0.24291 1.17433 0.81400 0.75708 0.42383 0.88704 0.93453 0.79762 -0.09584 -0.21556 0.24291 1.17443 0.81396 0.75709 0.57773 0.93967 0.94786 0.70913 0.03038 0.12362 0.20735 1.17443 0.81396 0.75709 0.57773 0.93967 0.94786 0.70913 0.03038 0.12362 0.20735 1.17442 0.81399 0.76681 0.56075 0.87957 0.97222 0.72675 0.18011 0.19199 0.19716 1.17442 0.81399 0.76681 0.56075 0.87957 0.97222 0.72675 0.18011 0.19199 0.19716 1.17463 0.81385 0.80582 0.24324 0.92024 0.79516 0.72818 0.14836 0.08258 0.17515 1.17463 0.81385 0.80582 0.24324 0.92024 0.79516 0.72818 0.14836 0.08258 0.17515 0.50670 0.19946 0.50670 0.19946 0.50881 0.20990 0.50881 0.20990 0.51219 0.20252 0.51219 0.20252 0.47094 0.13920 0.47094 0.13920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C H H H H H H H H -0.431741 -0.431741 -0.243208 -0.243208 -0.046498 -0.046498 0.084530 0.084530 -0.261242 -0.261242 0.280070 0.280070 -0.281216 -0.281216 -0.463774 -0.463774 0.112789 0.112789 0.293846 0.293846 0.281293 0.281293 0.285290 0.285290 0.389861 0.389861 0.00000 -2.95383941e-07 -8.79595543e-08 1.33198095e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0034 0.0034 -92.2999 -102.5889 -103.7935 18.4786 0.0001 0.0001 7.2609 -3.0281 -4.2327 18.4786 0.0001 0.0001 -0.0011 0.0000 6.1570 -0.0004 0.0001 1.5715 -0.0004 0.0000 2.0873 -0.4383 -7266.2477 -734.1489 -103.3830 1153.3357 -0.0031 -38.7825 -0.0005 -0.0103 -0.0006 -1599.6614 -1424.3633 -155.5649 0.0037 -0.0035 -9.8772 0 -871.4286516 2.838E-9 6.833E-5 5.3982685,-2.2513546,-3.1469139,13.738354,0.0000531,0.0000508 C01 [X(C12H8N2O4)] -0.0000003 0. 0.001332 @ -0.000031747 -0.000069848 -0.000035336 0.000031698 0.000069820 -0.000034767 -0.000123787 0.000068929 -0.000038921 0.000123749 -0.000068906 -0.000038150 -0.000017742 -0.000048595 0.000082299 0.000017742 0.000048596 0.000082249 0.000045438 0.000054610 -0.000147878 -0.000045437 -0.000054607 -0.000147889 -0.000054414 -0.000023306 0.000046816 0.000054414 0.000023304 0.000046751 -0.000043570 0.000007689 -0.000060203 0.000043612 -0.000007680 -0.000059585 0.000016513 0.000032490 0.000001945 -0.000016502 -0.000032491 0.000002033 0.000059647 0.000026840 0.000081694 -0.000059638 -0.000026838 0.000081766 0.000269418 -0.000014116 0.000115553 -0.000269387 0.000014115 0.000113513 0.000032725 0.000008365 0.000009708 -0.000032724 -0.000008364 0.000009702 0.000003777 -0.000005890 -0.000014040 -0.000003778 0.000005889 -0.000014042 -0.000004337 -0.000000557 -0.000041049 0.000004337 0.000000559 -0.000041055 -0.000065467 0.000012109 -0.000000573 0.000065461 -0.000012115 -0.000000540 236.13939999999985 AuxInfo=1/0/N:13,14,9,10,15,16,11,12,7,8,17,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:26OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;;s9s11;s10s12;s5s11;s6s12;s1s3s11;s2s4s12;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000192744 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H8N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:13,14,9,10,15,16,11,12,7,8,17,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:26OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;;s9s11;s10s12;s5s11;s6s12;s1s3s11;s2s4s12;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24166.inp" -scrdir="/scratch/" chk=000192744-Freq.chk nprocshared=4 mem=3GB #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 000192744 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000272 0.000069 0.009398 0.003168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.406787e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.8802834833 196 464 196 63 63 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:13,14,9,10,15,16,11,12,7,8,17,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:26OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;;s9s11;s10s12;s5s11;s6s12;s1s3s11;s2s4s12;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.378421 0.000000 2.324834 11.286503 0.000000 11.286503 2.324835 11.666685 0.000000 4.144487 7.368293 4.876640 7.142019 0.000000 7.368293 4.144487 7.142019 4.876640 3.669955 0.000000 4.973266 6.411602 5.098369 6.570400 1.375986 2.438998 0.000000 6.411602 4.973267 6.570400 5.098369 2.438998 1.375986 1.488449 0.000000 4.834329 6.976905 4.313081 7.534372 2.452175 2.834572 1.421015 2.530236 0.000000 6.976905 4.834329 7.534372 4.313081 2.834572 2.452175 2.530236 1.421015 3.824561 0.000000 2.401185 9.155014 2.437953 9.325121 2.443237 5.060693 2.780691 4.268635 2.433880 5.122072 0.000000 9.155014 2.401186 9.325121 2.437953 5.060693 2.443237 4.268635 2.780691 5.122072 2.433880 7.049217 0.000000 3.712071 8.381972 2.910707 8.881791 2.840083 4.239208 2.433841 3.806152 1.405068 4.964077 1.419138 6.491104 0.000000 8.381972 3.712071 8.881791 2.910707 4.239208 2.840082 3.806152 2.433841 4.964076 1.405068 6.491104 1.419137 6.213314 0.000000 2.788397 8.656001 3.714498 8.498562 1.357007 4.781223 2.343196 3.685713 2.777273 4.191387 1.421299 6.386934 2.439870 5.596159 0.000000 8.656000 2.788397 8.498562 3.714498 4.781223 1.357007 3.685713 2.343196 4.191387 2.777273 6.386934 1.421299 5.596159 2.439869 5.994543 0.000000 1.402164 10.628582 1.254467 10.801883 3.805156 6.515648 4.266035 5.753895 3.788148 6.569795 1.485344 8.534523 2.503243 7.952046 2.549283 7.852835 0.000000 10.628582 1.402165 10.801883 1.254467 6.515648 3.805156 5.753895 4.266035 6.569795 3.788148 8.534523 1.485344 7.952046 2.503242 7.852835 2.549283 10.019840 0.000000 5.837571 6.454303 5.027081 7.333839 3.418419 2.459611 2.166325 2.723178 1.092342 4.137793 3.444674 4.897031 2.195883 5.047935 3.867679 3.742906 4.694779 6.257686 0.000000 6.454304 5.837571 7.333839 5.027080 2.459612 3.418418 2.723179 2.166325 4.137794 1.092341 4.897032 3.444673 5.047937 2.195883 3.742907 3.867679 6.257687 4.694778 4.690609 0.000000 4.070625 9.007020 2.594337 9.710164 3.934372 4.921090 3.442248 4.713889 2.189270 5.956744 2.173967 7.285719 1.094557 7.146094 3.431654 6.257249 2.695377 8.711812 2.570550 6.111895 0.000000 9.007021 4.070625 9.710165 2.594336 4.921091 3.934372 4.713890 3.442249 5.956745 2.189271 7.285720 2.173967 7.146095 1.094558 6.257250 3.431655 8.711813 2.695376 6.111895 2.570550 8.119369 0.000000 2.446233 9.444532 4.039424 9.065752 2.091524 5.727900 3.321596 4.530323 3.870910 4.772715 2.185592 7.107599 3.436988 6.159452 1.093829 6.871668 2.786452 8.537172 4.960758 4.103775 4.343419 6.674274 0.000000 9.444532 2.446233 9.065752 4.039424 5.727900 2.091524 4.530323 3.321596 4.772715 3.870911 7.107599 2.185592 6.159452 3.436987 6.871668 1.093829 8.537172 2.786452 4.103774 4.960758 6.674273 4.343419 7.803718 0.000000 0.994851 12.336201 2.394461 12.278424 5.136700 8.293730 5.924923 7.378376 5.676938 7.970159 3.257930 10.132571 4.454869 9.375190 3.779886 9.597764 1.965844 11.609109 6.632660 7.446222 4.623696 10.001049 3.408352 10.357099 0.000000 12.336200 0.994851 12.278424 2.394461 8.293730 5.136700 7.378376 5.924923 7.970159 5.676938 10.132571 3.257930 9.375190 4.454869 9.597764 3.779886 11.609109 1.965844 7.446221 6.632659 10.001048 4.623695 10.357099 3.408352 13.299424 0.000000 C12H8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:13,14,9,10,15,16,11,12,7,8,17,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:26OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;;s9s11;s10s12;s5s11;s6s12;s1s3s11;s2s4s12;s9;s10;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8907197 0.1418041 0.1319109 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= 7750 NPrTT= 40872 LenC2= 6460 LenP2D= 21570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.09D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -871.134609809818 -871.212080391584 -0.077470581766 -871.252032509268 -0.039952117684 -870.822875527968 0.429156981299 -871.398201046217 -0.575325518249 -871.427075320021 -0.028874273803 -871.428604231578 -0.001528911557 -871.428649205227 -0.000044973650 -871.428658916079 -0.000009710851 -871.428661740734 -0.000002824656 -871.428646815801 0.000014924934 -871.428647022797 -0.000000206996 -871.428646955167 0.000000067630 -871.428647134090 -0.000000178922 -871.428647155378 -0.000000021288 -871.428647155929 -0.000000000551 -871.428647156100 -0.000000000171 -871.428647156119 -0.000000000019 -871.428647156 18 8.675134304253e+02 -4.318513876508e+03 1.438691515444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201061. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 9.55D+02 2.72D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 1.74D+02 3.63D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.04D+00 1.22D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.26D-03 3.84D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 2.44D-07 5.40D-05. 20 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 4.98D-11 7.33D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 5.42D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.835 -5.440 150.669 -0.001 0.000 59.595 583.848 -41.311 373.677 -0.001 0.000 89.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1256.800S 2017-10-18T18:13:27.000+02:00 -18.82490 -18.82490 -18.78031 -18.78031 -14.02326 -14.02326 -10.05468 -10.05467 -9.97302 -9.97289 -9.96237 -9.96237 -9.95294 -9.95294 -9.94632 -9.94631 -9.93402 -9.93401 -1.03044 -1.03044 -0.95000 -0.94997 -0.90035 -0.88464 -0.76600 -0.76580 -0.74493 -0.71449 -0.65592 -0.61736 -0.60781 -0.58374 -0.56935 -0.54909 -0.50678 -0.49847 -0.47648 -0.47130 -0.44302 -0.42882 -0.42172 -0.41880 -0.41649 -0.41557 -0.41027 -0.39956 -0.39176 -0.37117 -0.36135 -0.36082 -0.35356 -0.35330 -0.34706 -0.29752 -0.29275 -0.28588 -0.28103 -0.27471 -0.25326 -0.25131 -0.24322 -0.23231 -0.22132 -0.13289 -0.09333 -0.08536 -0.07274 -0.03813 0.00674 0.02694 0.02739 0.06909 0.08912 0.09042 0.10195 0.12883 0.12895 0.13306 0.13963 0.14158 0.14756 0.16123 0.17184 0.17918 0.18811 0.19839 0.20892 0.21491 0.21895 0.21981 0.22965 0.23732 0.25296 0.27127 0.27476 0.28395 0.29083 0.29499 0.29683 0.30843 0.31253 0.31553 0.33328 0.33382 0.34360 0.34440 0.35882 0.36036 0.36064 0.38070 0.38277 0.38516 0.39205 0.41023 0.41227 0.42052 0.42467 0.42657 0.42718 0.44814 0.45132 0.45500 0.47027 0.47596 0.52803 0.55967 0.57087 0.57321 0.58051 0.58497 0.60585 0.60863 0.60986 0.63100 0.63808 0.63809 0.64722 0.65623 0.66237 0.66647 0.70353 0.72361 0.73816 0.76171 0.77542 0.78013 0.78814 0.79798 0.81544 0.82680 0.85337 0.85446 0.88661 0.90676 0.93224 0.96134 0.96442 0.98605 0.98988 1.02750 1.02833 1.06179 1.07758 1.09391 1.11287 1.20019 1.21436 1.21934 1.26089 1.30881 1.38228 1.43878 1.46074 1.49295 1.56718 1.56886 1.70941 1.71264 22.24011 22.36523 22.44537 22.48286 22.51920 22.55123 22.56758 22.62586 22.63691 22.66106 22.73870 22.74282 31.52116 31.53518 41.44553 41.44584 41.52866 41.52872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C H H H H H H H H -0.431739 -0.431739 -0.243206 -0.243206 -0.046472 -0.046472 0.084511 0.084511 -0.261256 -0.261256 0.280064 0.280064 -0.281194 -0.281193 -0.463774 -0.463774 0.112781 0.112780 0.293842 0.293842 0.281291 0.281290 0.285289 0.285289 0.389863 0.389863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.041876 -0.041876 -0.243206 -0.243206 -0.046472 -0.046472 0.084511 0.084511 0.032586 0.032586 0.280064 0.280064 0.000097 0.000097 -0.178485 -0.178485 0.112781 0.112780 0.00000 -6.46065253e-07 -1.63410069e-06 1.33249016e-03 3.31834754e+02 -5.43961937e+00 1.50668941e+02 -6.97962922e-04 -1.14974033e-04 5.95949945e+01 -6.3559 -4.9133 -0.0008 -0.0006 -0.0001 9.7050 32.6000 42.2404 68.3583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6000 42.2404 68.3581 76.1827 84.0908 90.2857 168.1091 205.4087 207.4694 227.1504 294.0241 370.8565 389.1410 406.3394 411.3618 439.9238 474.4283 480.1973 520.8928 538.9155 597.1201 601.9341 604.3465 619.7402 639.3036 655.8425 705.0152 707.5044 754.4052 765.0069 798.1814 810.4022 890.5056 909.1122 959.6955 961.2020 988.9167 992.4098 1023.8029 1024.3000 1026.7544 1026.8140 1041.4943 1124.8473 1125.8271 1158.5785 1161.9285 1249.5993 1278.0515 1309.5182 1319.1540 1325.8674 1333.4119 1334.3247 1357.9294 1383.8221 1450.2993 1478.1875 1532.1238 1559.2147 1584.7536 1590.8375 1639.5449 1641.8387 3160.2838 3160.4263 3163.7830 3163.9461 3186.3892 3186.9386 3529.6382 3529.7391 8.1127 8.6838 7.7954 8.2377 5.4032 7.1913 7.4422 6.2012 10.8248 6.1739 5.5036 8.3215 2.9980 3.7088 8.2834 3.8824 5.1960 7.1275 6.7291 2.4010 1.2180 5.1011 1.2868 7.5333 7.8963 4.8609 5.7105 4.7746 6.7750 3.9428 7.0463 5.2615 1.4267 1.5278 1.4478 1.4817 4.4305 5.1860 1.3494 3.6635 1.3566 3.0497 3.7009 1.3048 1.4181 1.7119 1.7336 1.8618 1.8558 3.9448 2.7296 2.5184 2.9058 4.1999 2.4233 3.7135 2.6234 3.6278 6.3636 6.8888 5.9814 6.2531 8.9394 8.9467 1.0909 1.0909 1.0928 1.0929 1.0962 1.0965 1.0642 1.0643 0.0051 0.0091 0.0215 0.0282 0.0225 0.0345 0.1239 0.1542 0.2745 0.1877 0.2803 0.6743 0.2675 0.3608 0.8259 0.4427 0.6891 0.9683 1.0757 0.4109 0.2559 1.0890 0.2769 1.7047 1.9015 1.2319 1.6723 1.4081 2.2718 1.3595 2.6449 2.0359 0.6666 0.7439 0.7857 0.8066 2.5528 3.0093 0.8333 2.2647 0.8426 1.8945 2.3652 0.9727 1.0590 1.3539 1.3790 1.7128 1.7859 3.9857 2.7986 2.6085 3.0440 4.4056 2.6328 4.1898 3.2511 4.6704 8.8012 9.8674 8.8507 9.3238 14.1581 14.2094 6.4193 6.4201 6.4447 6.4458 6.5577 6.5616 7.8118 7.8124 0.0773 0.2061 0.0000 0.0310 6.4245 0.0000 0.0000 0.0103 0.0000 8.8384 0.0002 37.0705 22.8854 0.0001 0.0002 16.6776 0.0001 32.7088 0.0003 0.0002 243.7972 67.0996 0.0136 0.0003 16.8570 0.0000 88.5768 0.0003 19.8238 39.2641 0.0000 0.0001 65.1467 0.0003 11.8496 0.0000 0.0001 183.7201 0.0093 405.4062 0.1336 0.0007 129.3583 0.0000 7.3663 231.5235 0.0001 0.7218 0.0000 0.0001 0.0001 368.6385 0.0001 20.6622 47.7521 0.0002 64.8671 0.0000 29.7406 0.0000 0.0000 246.2462 742.2832 0.0001 0.0024 2.1162 7.1818 0.0001 1.4378 0.0001 128.9290 0.0014 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.28 0.00 0.00 0.28 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.39 0.00 0.00 0.39 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 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