Gaussian 09 GINC-KIMIK2123 CBGUSER 000092743 EM64L-G09RevD.01 19-Jun-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 200.1072999999999 0 1 AuxInfo=1/0/N:11,12,13,14,10,9,15,8,7,5,6,2,1,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,14.1,15.1/rA:27OOO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s7;s7;s2s8;s9;s9;s11;s12;s6s13s14;s7;s8;s10;s10;s11;s12;s5;s5;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26368.inp" -scrdir="/scratch/" chk=000092743.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092743 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 7 26 10 27 6 6 8 22 23 15 8 9 16 10 17 11 12 18 19 13 20 14 21 15 24 15 25 1.4304 0.9728 1.4242 0.9723 1.2542 1.2542 1.4713 1.0196 1.0196 1.42 1.5453 1.5136 1.0978 1.5339 1.096 1.3838 1.3839 1.0954 1.0943 1.3949 1.0861 1.3949 1.0858 1.3949 1.087 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 10 8 8 22 3 3 4 1 1 1 8 8 9 5 5 5 7 7 10 7 7 11 2 2 2 8 8 18 9 9 13 9 9 14 11 11 15 12 12 15 6 6 13 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 27 22 23 23 4 15 15 8 9 16 9 16 16 7 10 17 10 17 17 11 12 12 8 18 19 18 19 19 13 20 20 14 21 21 15 24 24 15 25 25 13 14 14 108.1346 107.4882 109.3142 109.664 105.9493 122.5325 118.7362 118.7313 110.0602 106.5548 106.688 113.8204 109.2777 110.1764 109.1903 108.2115 105.7875 112.6265 111.0736 109.6804 119.2113 119.1911 121.5976 109.6176 108.1126 107.6152 111.6511 111.7136 107.9785 119.2022 121.4374 119.3603 119.2048 121.7622 119.0297 120.0026 117.9452 122.0522 119.9951 117.9552 122.0495 120.0053 119.9971 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 26 26 26 27 27 27 22 22 22 23 23 23 3 3 4 4 1 1 1 9 9 9 16 16 16 1 1 8 8 16 16 5 5 5 7 7 7 17 17 17 7 7 12 12 7 7 11 11 9 9 20 20 9 9 21 21 11 11 24 24 12 12 25 25 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5928 LenP2D= 20115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.23D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00382 0.00433 0.00524 0.01252 0.01425 0.01599 0.01944 0.02011 0.02155 0.02156 0.02157 0.02189 0.02222 0.02235 0.02286 0.02877 0.03982 0.04666 0.05255 0.05643 0.05911 0.06022 0.06618 0.08285 0.09804 0.11499 0.13338 0.14452 0.15820 0.15980 0.15996 0.16009 0.16161 0.16703 0.17311 0.17629 0.18199 0.21373 0.21895 0.22012 0.22453 0.23733 0.24642 0.25001 0.25005 0.25093 0.25369 0.28096 0.31147 0.33243 0.33729 0.34115 0.34361 0.34771 0.35151 0.35156 0.35184 0.35293 0.35583 0.40743 0.41445 0.42480 0.43122 0.43449 0.43961 0.44524 0.46340 0.46810 0.47909 0.48728 0.50376 0.52791 0.79502 0.81707 RFO step: Lambda=-5.95259655D-08. 1 2 0.00079665 0.00000029 0.00000046 0.00000043 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 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.79182 1.87252 2.75230 1.89667 2.44109 2.44073 2.79482 1.93837 1.94552 2.80402 2.94521 2.87297 2.10450 2.92696 2.09137 2.68120 2.68570 2.11041 2.08293 2.66118 2.07173 2.65841 2.06879 2.66760 2.06551 2.67047 2.06584 1.90553 1.81827 1.96526 1.97389 1.92799 2.16561 2.05884 2.05874 1.81735 1.94767 1.92036 1.97117 1.89530 1.90969 1.97986 1.87178 1.86321 1.97517 1.87769 1.89140 2.10847 2.09269 2.08185 1.90299 1.93527 1.87553 1.91335 1.94481 1.89189 2.10928 2.08935 2.08455 2.10649 2.07863 2.09800 2.06830 2.13019 2.08469 2.07068 2.12918 2.08333 2.07579 2.07762 2.12976 -3.11149 -0.97989 1.14342 -0.57140 1.53680 -2.68164 1.22008 -2.86919 -0.84496 -0.98084 1.21308 -3.04589 0.00462 3.14077 -3.13643 -0.00028 -0.95463 -3.09229 1.10202 -3.07064 1.07488 -1.01399 1.09110 -1.04656 -3.13543 2.42017 -0.74176 -1.82260 1.29865 0.29069 -2.87124 0.86524 -1.25633 2.93255 3.06196 0.94039 -1.15391 -1.14023 3.02139 0.92708 3.11729 -0.02863 -0.00408 3.13318 -3.11757 0.03605 0.00399 -3.12557 0.00220 3.13918 -3.13508 0.00190 -0.00203 3.14049 3.12741 -0.01326 3.13579 -0.00018 -0.00131 -3.13729 -3.13587 0.00010 0.00482 3.14080 0.00005 -0.00002 0.00000 0.00006 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00009 -0.00004 -0.00004 0.00006 -0.00003 -0.00002 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00003 0.00009 -0.00005 -0.00002 0.00014 -0.00006 -0.00005 0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00009 0.00003 0.00009 0.00000 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00001 0.00011 0.00064 0.00071 0.00061 -0.00017 -0.00030 -0.00017 -0.00022 -0.00035 -0.00022 -0.00001 -0.00003 0.00006 0.00004 -0.00048 -0.00037 -0.00037 -0.00046 -0.00034 -0.00034 -0.00051 -0.00039 -0.00039 0.00005 0.00001 0.00000 -0.00004 -0.00002 -0.00006 0.00000 0.00004 0.00005 -0.00012 -0.00008 -0.00007 -0.00018 -0.00015 -0.00013 -0.00005 -0.00002 -0.00001 0.00003 0.00003 0.00008 -0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00014 -0.00003 0.00004 0.00010 -0.00003 -0.00003 0.00004 0.00003 -0.00001 -0.00004 -0.00007 -0.00002 -0.00005 -0.00012 -0.00005 -0.00005 0.00005 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00018 0.00000 -0.00009 -0.00041 -0.00016 0.00000 0.00000 0.00000 -0.00017 0.00000 -0.00011 0.00005 0.00003 0.00019 0.00004 -0.00011 -0.00025 0.00014 0.00016 0.00000 0.00002 -0.00007 0.00004 -0.00019 0.00021 -0.00005 -0.00012 0.00014 0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00006 0.00000 0.00004 -0.00004 0.00000 0.00009 -0.00009 0.00001 -0.00002 0.00001 0.00049 0.00044 0.00060 -0.00035 -0.00050 -0.00038 -0.00034 -0.00021 -0.00039 0.00029 0.00042 0.00024 0.00019 0.00018 0.00013 0.00011 -0.00023 -0.00023 -0.00042 -0.00015 -0.00014 -0.00033 -0.00043 -0.00042 -0.00062 -0.00046 -0.00047 -0.00065 -0.00066 -0.00045 -0.00046 0.00071 0.00064 0.00060 0.00077 0.00071 0.00067 0.00106 0.00099 0.00095 0.00000 -0.00007 0.00001 -0.00005 0.00003 0.00009 0.00002 0.00008 -0.00005 0.00001 0.00001 0.00007 -0.00001 -0.00002 -0.00007 -0.00008 0.00005 0.00007 0.00000 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00016 -0.00004 0.00004 0.00013 -0.00004 -0.00004 0.00004 0.00006 0.00002 -0.00006 -0.00016 -0.00005 -0.00009 -0.00006 -0.00009 -0.00008 0.00005 -0.00005 0.00001 0.00006 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00006 0.00000 -0.00018 0.00002 -0.00010 -0.00035 -0.00015 0.00000 0.00000 0.00000 -0.00018 0.00001 -0.00011 -0.00002 -0.00001 0.00028 -0.00001 -0.00013 -0.00011 0.00008 0.00010 0.00006 0.00002 -0.00009 0.00007 -0.00017 0.00012 -0.00002 -0.00003 0.00014 -0.00003 -0.00003 -0.00003 0.00006 -0.00005 -0.00003 0.00007 -0.00001 0.00005 -0.00004 0.00000 0.00010 -0.00010 0.00000 -0.00003 0.00002 0.00056 0.00043 0.00071 0.00028 0.00021 0.00023 -0.00051 -0.00051 -0.00056 0.00007 0.00006 0.00002 0.00018 0.00014 0.00019 0.00015 -0.00072 -0.00059 -0.00079 -0.00060 -0.00048 -0.00067 -0.00094 -0.00081 -0.00101 -0.00041 -0.00047 -0.00065 -0.00070 -0.00047 -0.00053 0.00071 0.00069 0.00066 0.00065 0.00062 0.00060 0.00087 0.00085 0.00082 -0.00006 -0.00009 0.00000 -0.00003 0.00006 0.00017 0.00001 0.00011 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00010 -0.00010 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00003 2.79198 1.87247 2.75234 1.89680 2.44105 2.44069 2.79486 1.93843 1.94554 2.80395 2.94505 2.87292 2.10441 2.92690 2.09128 2.68112 2.68575 2.11035 2.08294 2.66124 2.07171 2.65837 2.06877 2.66757 2.06550 2.67053 2.06583 1.90535 1.81829 1.96516 1.97354 1.92784 2.16561 2.05884 2.05874 1.81717 1.94768 1.92025 1.97115 1.89529 1.90996 1.97985 1.87165 1.86310 1.97524 1.87780 1.89147 2.10849 2.09260 2.08192 1.90281 1.93539 1.87551 1.91332 1.94495 1.89185 2.10925 2.08932 2.08461 2.10644 2.07861 2.09807 2.06829 2.13025 2.08464 2.07068 2.12928 2.08322 2.07579 2.07760 2.12978 -3.11093 -0.97946 1.14413 -0.57111 1.53702 -2.68141 1.21957 -2.86970 -0.84552 -0.98077 1.21314 -3.04587 0.00479 3.14091 -3.13624 -0.00012 -0.95535 -3.09288 1.10123 -3.07125 1.07441 -1.01466 1.09016 -1.04737 -3.13644 2.41976 -0.74223 -1.82325 1.29795 0.29023 -2.87177 0.86595 -1.25565 2.93321 3.06261 0.94101 -1.15332 -1.13936 3.02223 0.92790 3.11723 -0.02871 -0.00408 3.13316 -3.11750 0.03622 0.00400 -3.12546 0.00217 3.13919 -3.13508 0.00194 -0.00202 3.14050 3.12731 -0.01336 3.13580 -0.00014 -0.00134 -3.13729 -3.13587 0.00007 0.00483 3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.003273 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095447e-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 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 7 26 10 27 6 6 8 22 23 15 8 9 16 10 17 11 12 18 19 13 20 14 21 15 24 15 25 1.4774 0.9909 1.4565 1.0037 1.2918 1.2916 1.479 1.0257 1.0295 1.4838 1.5585 1.5203 1.1137 1.5489 1.1067 1.4188 1.4212 1.1168 1.1022 1.4082 1.0963 1.4068 1.0948 1.4116 1.093 1.4132 1.0932 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 10 8 8 22 3 3 4 1 1 1 8 8 9 5 5 5 7 7 10 7 7 11 2 2 2 8 8 18 9 9 13 9 9 14 11 11 15 12 12 15 6 6 13 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 27 22 23 23 4 15 15 8 9 16 9 16 16 7 10 17 10 17 17 11 12 12 8 18 19 18 19 19 13 20 20 14 21 21 15 24 24 15 25 25 13 14 14 109.1787 104.179 112.6009 113.0954 110.4656 124.0803 117.9626 117.9571 104.1266 111.5935 110.0287 112.9397 108.5925 109.417 113.4375 107.245 106.754 113.1687 107.5838 108.3693 120.8063 119.9024 119.2811 109.0331 110.8826 107.4602 109.6267 111.4296 108.3971 120.853 119.7109 119.4357 120.6932 119.0968 120.2064 118.5047 122.0511 119.4437 118.6413 121.9928 119.3659 118.934 119.039 122.0263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 26 26 26 27 27 27 22 22 22 23 23 23 3 3 4 4 1 1 1 9 9 9 16 16 16 1 1 8 8 16 16 5 5 5 7 7 7 17 17 17 7 7 12 12 7 7 11 11 9 9 20 20 9 9 21 21 11 11 24 24 12 12 25 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 10 10 10 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 9 16 8 18 19 7 10 17 7 10 17 13 14 13 14 5 10 17 5 10 17 5 10 17 11 12 11 12 11 12 2 18 19 2 18 19 2 18 19 13 20 13 20 14 21 14 21 15 24 15 24 15 25 15 25 6 14 6 14 6 13 6 -178.2751 -56.1435 65.5133 -32.7387 88.0523 -153.6467 69.9055 -164.3923 -48.4128 -56.1981 69.5041 -174.5164 0.2645 179.9526 -179.704 -0.0158 -54.6964 -177.1752 63.1413 -175.935 61.5863 -58.0973 62.5153 -59.9635 -179.647 138.6657 -42.4998 -104.4274 74.4071 16.6556 -164.5099 49.5745 -71.9825 168.0229 175.4374 53.8804 -66.1143 -65.3303 173.1126 53.118 178.6077 -1.6401 -0.2339 179.5182 -178.6236 2.0654 0.2288 -179.0822 0.1258 179.8617 -179.627 0.1089 -0.116 179.9368 179.1873 -0.7598 179.6678 -0.0106 -0.0751 -179.7535 -179.6721 0.0059 0.2764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:11,12,13,14,10,9,15,8,7,5,6,2,1,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,14.1,15.1/rA:27OOO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s7;s7;s2s8;s9;s9;s11;s12;s6s13s14;s7;s8;s10;s10;s11;s12;s5;s5;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857467 0.000000 7.030755 8.268408 0.000000 6.845394 8.016482 2.199501 0.000000 2.841191 2.823001 8.661778 8.462655 0.000000 6.261271 7.538511 1.254211 1.254164 7.896676 0.000000 1.430405 3.802073 6.399362 6.399115 2.459145 5.701093 0.000000 2.439378 2.418306 7.273520 7.034602 1.471258 6.480537 1.545347 0.000000 2.360276 4.401656 4.915103 4.914957 3.829039 4.187476 1.513617 2.562907 0.000000 3.808961 1.424179 7.160458 7.109962 2.434793 6.491745 2.562233 1.533946 3.110846 0.000000 3.390055 5.172348 4.116801 4.718113 4.828088 3.714273 2.500073 3.639319 1.383804 3.793977 0.000000 2.944445 4.717033 4.718203 4.116579 4.423650 3.714228 2.499882 3.081035 1.383884 3.688606 2.415948 0.000000 4.547837 6.100878 2.722665 3.567361 6.098136 2.437832 3.781811 4.799518 2.396675 4.816528 1.394866 2.789708 0.000000 4.226188 5.719936 3.567442 2.722415 5.783232 2.437790 3.781747 4.391316 2.396801 4.733977 2.789816 1.394896 2.416061 0.000000 4.885442 6.340601 2.302561 2.302462 6.500428 1.419958 4.281136 5.104442 2.767519 5.216062 2.416037 2.416031 1.394896 1.394965 0.000000 2.037935 4.111313 6.683319 7.013998 2.694379 6.166587 1.097833 2.171070 2.154658 2.808204 2.573733 3.406161 3.966437 4.550954 4.772475 0.000000 2.708612 2.637811 7.339061 6.768071 2.059919 6.402997 2.192564 1.096009 2.842642 2.164856 4.110758 2.837865 5.084552 4.124040 5.089977 3.087427 0.000000 4.138295 2.048915 7.422531 7.674776 2.705811 6.913047 2.839615 2.189212 3.503860 1.095359 3.872733 4.379987 4.981763 5.385580 5.641039 2.643189 3.085140 0.000000 4.160826 2.041841 6.254099 6.199187 3.403136 5.595195 2.837424 2.189204 2.809279 1.094324 3.336121 3.221979 4.113334 4.021308 4.409105 3.189460 2.549925 1.771249 0.000000 3.646981 5.359712 4.766086 5.673785 4.866916 4.582904 2.717739 3.896768 2.159213 3.943131 1.086071 3.404419 2.147263 3.875838 3.395885 2.325016 4.599265 3.716899 3.663175 0.000000 2.875711 4.561808 5.670898 4.761060 4.133455 4.579260 2.722979 2.924422 2.162421 3.772414 3.406268 1.085806 3.875365 2.143515 3.393358 3.784738 2.329668 4.624126 3.487802 4.311827 0.000000 2.433084 3.763013 8.932292 8.645514 1.019585 8.123758 2.608717 2.048523 4.022761 3.329467 5.105725 4.531565 6.375710 5.925931 6.721202 2.931916 2.368602 3.635363 4.195856 5.184488 4.130657 0.000000 3.160967 3.171697 8.848780 8.894427 1.019638 8.205229 2.661133 2.052773 4.091440 2.644598 4.851511 4.942736 6.194884 6.266622 6.800283 2.460783 2.919318 2.481421 3.656574 4.661547 4.837919 1.628054 0.000000 5.419733 6.858750 2.455789 3.945669 6.924823 2.699505 4.631918 5.684457 3.369592 5.562179 2.132647 3.876170 1.086965 3.414488 2.176351 4.614357 6.070349 5.563304 4.851956 2.436786 4.961916 7.237781 6.903023 0.000000 4.929852 6.243368 3.945665 2.455414 6.422218 2.699425 4.631987 5.058329 3.369914 5.434800 3.876421 2.132899 3.414593 1.087107 2.176504 5.498174 4.580477 6.203188 4.713035 4.962492 2.431453 6.515909 7.018817 4.336579 0.000000 0.972763 5.677186 6.667818 6.629414 3.744140 5.984292 1.964307 3.280464 2.449512 4.514557 3.189600 3.100773 4.253289 4.187180 4.665889 2.313074 3.582494 4.742354 4.736958 3.403154 3.251175 3.335516 3.921846 5.041505 4.940334 0.000000 4.917950 0.972336 8.215447 7.707794 3.114921 7.374706 3.998756 2.564189 4.455693 1.950898 5.380254 4.480124 6.200122 5.437410 6.225029 4.535075 2.359099 2.846925 2.287244 5.745026 4.156824 3.908022 3.711156 7.045986 5.808055 5.766468 0.000000 1.2779017 0.2707040 0.2556858 -13.98186 -9.98069 -9.97736 -9.95274 -9.94873 -9.94646 -9.94620 -9.94523 -9.94073 -9.93871 -1.14940 -0.97950 -0.97851 -0.94876 -0.84320 -0.82922 -0.77662 -0.72470 -0.70565 -0.66212 -0.62025 -0.59909 -0.56520 -0.55179 -0.51157 -0.49888 -0.49573 -0.47741 -0.46615 -0.46291 -0.44092 -0.43475 -0.43031 -0.41961 -0.41082 -0.40207 -0.37936 -0.36862 -0.36489 -0.35001 -0.34290 -0.30821 -0.28389 -0.27693 -0.27524 -0.26805 -0.26421 -0.24715 -0.23914 -0.22028 -0.19274 -0.13815 -0.07603 -0.05122 0.02754 0.03773 0.05519 0.07010 0.07372 0.08567 0.08676 0.10889 0.11444 0.12214 0.12981 0.13526 0.14857 0.15345 0.15888 0.17184 0.17428 0.18459 0.19124 0.19792 0.21123 0.22581 0.22805 0.25354 0.26461 0.27218 0.28808 0.29351 0.30570 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AuxInfo=1/0/N:11,12,13,14,10,9,15,8,7,5,6,2,1,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,14.1,15.1/rA:27OOO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s7;s7;s2s8;s9;s9;s11;s12;s6s13s14;s7;s8;s10;s10;s11;s12;s5;s5;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836374 0.000000 7.357181 8.242407 0.000000 7.028105 8.310843 2.281807 0.000000 2.816690 2.726076 8.748637 8.620147 0.000000 6.510317 7.664671 1.291767 1.291577 8.013698 0.000000 1.477369 3.851717 6.521396 6.518081 2.539677 5.813535 0.000000 2.394908 2.447780 7.303077 7.182620 1.478954 6.560920 1.558536 0.000000 2.479345 4.465786 5.029937 5.030343 3.885302 4.293444 1.520311 2.566600 0.000000 3.814292 1.456454 7.089307 7.285700 2.438143 6.537107 2.593757 1.548879 3.116226 0.000000 3.697802 4.978540 4.181515 4.803421 4.842808 3.778978 2.556139 3.544618 1.418829 3.559638 0.000000 2.931926 5.094864 4.805421 4.182863 4.586213 3.780713 2.546663 3.266761 1.421211 3.958957 2.450590 0.000000 4.855330 5.955582 2.774089 3.651326 6.128004 2.494231 3.853221 4.744216 2.458771 4.632287 1.408237 2.836303 0.000000 4.293703 6.052431 3.653878 2.776890 5.923715 2.496873 3.844696 4.536634 2.457622 4.946560 2.833367 1.406770 2.470926 0.000000 5.069296 6.413858 2.380735 2.380509 6.562103 1.483821 4.329721 5.124934 2.809631 5.208872 2.423474 2.425236 1.411633 1.413151 0.000000 2.133033 4.128990 6.807853 7.134073 2.809392 6.280862 1.113654 2.185417 2.162703 2.828894 2.642975 3.445293 4.044291 4.611238 4.823493 0.000000 2.622572 2.724145 7.269295 6.822306 2.087041 6.383857 2.167022 1.106706 2.772977 2.168922 3.942396 2.959270 4.938904 4.187388 5.014256 3.083431 0.000000 4.111163 2.127916 7.247231 7.750749 2.786319 6.857578 2.796411 2.192771 3.407443 1.116780 3.526064 4.529508 4.688731 5.487884 5.531859 2.572910 3.093346 0.000000 4.220573 2.073534 6.177967 6.393251 3.405217 5.647795 2.914329 2.204872 2.861833 1.102239 3.107346 3.540236 3.922577 4.274866 4.417465 3.280284 2.480726 1.799753 0.000000 4.013779 4.953854 4.838497 5.773834 4.822078 4.659909 2.763697 3.711004 2.181018 3.526102 1.096313 3.444586 2.168522 3.929665 3.418670 2.398666 4.368457 3.148902 3.264187 0.000000 2.649223 5.156251 5.780297 4.849336 4.344525 4.667810 2.735756 3.218341 2.175209 4.209491 3.438504 1.094755 3.930922 2.174203 3.423835 3.785687 2.647611 4.919090 3.968048 4.343479 0.000000 2.591358 3.595123 9.195261 8.865256 1.025743 8.364036 2.868169 2.098921 4.230743 3.350079 5.361263 4.724859 6.620166 6.109900 6.912906 3.279565 2.343761 3.771461 4.215942 5.450954 4.269917 0.000000 3.135132 3.143877 9.046435 9.138432 1.029522 8.420376 2.774596 2.107547 4.211641 2.754789 4.967391 5.143083 6.331139 6.469192 6.953518 2.621637 2.977552 2.677782 3.798752 4.725253 5.037138 1.688352 0.000000 5.814119 6.610066 2.426597 3.971484 6.964462 2.689252 4.747432 5.618700 3.460469 5.311212 2.193511 3.928921 1.093021 3.450093 2.168946 4.754969 5.904447 5.207907 4.576438 2.527215 5.023589 7.528979 7.069496 0.000000 4.981337 6.761818 3.973964 2.429712 6.648055 2.691642 4.736537 5.310007 3.459923 5.786480 3.926144 2.191721 3.449455 1.093194 2.169611 5.588357 4.778828 6.432870 5.098815 5.022423 2.536848 6.731274 7.286327 4.332813 0.000000 0.990893 5.719269 7.156224 6.868052 3.746865 6.343334 2.031335 3.279435 2.642158 4.585071 3.692038 3.050923 4.749412 4.263823 4.958715 2.435181 3.524261 4.763082 4.888368 4.017583 2.894824 3.515391 3.924713 5.665470 4.944449 0.000000 4.594432 1.003677 8.948540 8.913115 2.086088 8.303281 3.855709 2.359354 4.756653 1.960809 5.447057 5.380245 6.544374 6.486778 6.981391 4.124948 2.660611 2.525521 2.831845 5.403638 5.278654 2.881187 2.538736 7.264512 7.173029 5.531631 0.000000 1.2502728 0.2622500 0.2450860 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5900 LenP2D= 19932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.97D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.093188681804 -759.148101885243 -0.054913203439 -759.205026003124 -0.056924117881 -757.393096718903 1.811929284221 -759.440335563195 -2.047238844292 -759.467109420103 -0.026773856908 -759.492564773821 -0.025455353718 -759.493327604829 -0.000762831008 -759.493643194104 -0.000315589275 -759.493643205942 -0.000000011838 -759.493660861116 -0.000017655174 -759.493665350466 -0.000004489350 -759.493596481145 0.000068869321 -759.493596573092 -0.000000091947 -759.493596743384 -0.000000170292 -759.493596781915 -0.000000038531 -759.493596795154 -0.000000013239 -759.493596799678 -0.000000004524 -759.493596799908 -0.000000000230 -759.493596799957 -0.000000000049 -759.493596799969 -0.000000000012 -759.493596800 21 7.572219884553e+02 -3.762107559865e+03 1.252804434745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.88643176e-01 1.23248031e+00 -4.07020484e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.024845465 0.012233999 0.026731208 0.019481673 -0.018217729 -0.011485978 -0.024800179 0.002164261 -0.046119136 -0.015077304 -0.011786425 0.048806361 0.002682485 0.004312704 0.003725300 -0.000380760 -0.000044275 -0.000262875 -0.021223022 -0.015116638 -0.005732330 0.010386392 0.013112413 -0.010780556 0.037896114 0.001847995 -0.011027767 -0.012185568 0.005614315 0.004590220 -0.014027782 -0.002286438 -0.009627518 -0.013425360 -0.005280717 0.015767500 -0.003461995 0.003340253 -0.021307940 0.004483195 -0.002312462 0.021308043 0.023754449 0.005855974 -0.002959649 0.002518097 -0.006997328 -0.012272546 -0.007289250 -0.000786679 0.006559226 0.004857927 0.000702754 -0.004709985 -0.014097291 0.003494151 -0.002963778 0.003651282 0.001315306 -0.004827144 0.004361124 0.001399037 0.003100821 0.002891469 0.007327996 0.010194531 0.007288714 -0.004145875 -0.011507004 -0.007951642 -0.001719514 -0.000041683 -0.007523424 -0.002035614 0.001036988 -0.008372869 0.012566159 -0.001956506 0.000718060 -0.004557624 0.015762197 0.048806361 0.013462881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.527715036283 -759.527725836956 -0.000010800673 -759.527725730116 0.000000106840 -759.527725961620 -0.000000231504 -759.527725966972 -0.000000005352 -759.527725994458 -0.000000027486 -759.527725999008 -0.000000004550 -759.527725999156 -0.000000000149 -759.527725999139 0.000000000017 -759.527725999 9 7.560904572130e+02 -3.728892310777e+03 1.237046489410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.805647 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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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13236 0.85945 0.94353 0.92907 1.23479 1.00194 1.19760 0.45397 0.24765 0.44722 1.13236 0.85948 0.94674 0.90679 1.03409 1.11575 1.28718 0.26070 0.41030 0.48919 1.13276 0.85882 0.99154 0.93100 1.24421 1.04297 0.99788 0.38863 0.36712 0.25216 1.13277 0.85882 0.99167 0.93095 1.26938 1.05873 0.95678 0.40186 0.37554 0.22948 1.15934 0.83113 0.83289 0.78580 0.96409 1.13742 0.96855 0.25671 0.47433 0.17866 1.15967 0.83046 0.89521 0.64520 1.00309 0.96286 0.94152 0.18534 0.30389 0.04465 1.17444 0.81394 0.73598 0.63658 0.88823 0.79836 0.86215 0.11522 0.09108 0.15381 1.17439 0.81407 0.73500 0.55281 0.77752 0.87043 0.93436 0.04087 0.05676 0.23765 1.17443 0.81392 0.75899 0.41566 0.89958 0.75619 0.92122 -0.13182 0.21120 -0.28226 1.17440 0.81422 0.74119 0.60899 0.87166 0.81303 0.90383 0.15390 0.09383 0.12485 1.17438 0.81403 0.75006 0.57440 0.90996 0.77064 0.93549 0.10314 0.23371 0.14956 1.17437 0.81401 0.75057 0.56721 0.91455 0.76329 0.93792 0.06978 0.22610 0.13263 1.17439 0.81403 0.75550 0.56283 0.92443 0.75027 0.93803 0.11563 0.20885 0.10800 1.17439 0.81402 0.75486 0.57240 0.92173 0.74730 0.94392 0.09689 0.20665 0.12402 1.17441 0.81400 0.76877 0.37050 0.77474 0.83860 0.95732 -0.05867 0.20627 -0.22220 0.51494 0.28008 0.51421 0.21784 0.51386 0.32395 0.51620 0.25605 0.51368 0.23902 0.51107 0.21126 0.49576 0.19126 0.49986 0.22859 0.50621 0.20532 0.50616 0.20574 0.48592 0.16344 0.46858 0.16873 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.447593 -0.442573 -0.207088 -0.205952 -0.588904 0.028114 -0.269792 -0.193861 0.462894 -0.299897 -0.415351 -0.350426 -0.351956 -0.356178 0.376280 0.204979 0.267956 0.162192 0.227753 0.247291 0.277668 0.312985 0.271550 0.288475 0.288104 0.350634 0.362699 0.00000 1.61834371e+00 1.99537512e+00 -4.66225206e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1134 5.0717 -1.1850 6.6368 -113.8820 -95.0209 -82.8785 9.0887 -1.7197 -1.7630 -16.6215 2.2396 14.3820 9.0887 -1.7197 -1.7630 134.2291 53.4242 -1.6393 -39.1136 64.3701 -9.0223 5.4726 5.2242 3.9421 -7.9743 -4795.5918 -688.0861 -452.4317 78.4260 13.0002 159.2730 -65.1033 15.2224 -58.0273 -939.3888 -818.6452 -202.7843 -48.4574 11.3826 5.7955 0 -759.527726 9.708E-9 2.32E-5 -12.3577081,1.665072,10.692636,6.7572381,-1.2785485,-1.31077 C01 [X(C9H12N2O4)] 1.6183437 1.9953751 -0.4662252 @ 0.000040840 0.000048207 0.000038082 -0.000045090 -0.000034619 -0.000014490 0.000014777 0.000005197 0.000034415 0.000016690 0.000008755 -0.000018976 0.000024029 -0.000023836 -0.000006650 -0.000012214 0.000004164 0.000011970 -0.000038690 -0.000052707 -0.000083386 -0.000030990 0.000023861 0.000014082 -0.000011089 -0.000007963 -0.000041092 -0.000000947 0.000016317 -0.000030085 0.000037359 0.000006611 0.000009651 -0.000007075 -0.000007655 0.000036879 -0.000025640 -0.000000748 0.000014249 0.000035830 0.000014244 0.000022105 -0.000027576 -0.000008250 -0.000023502 0.000018847 -0.000004410 0.000021959 0.000026085 0.000008059 -0.000011073 -0.000010682 -0.000001128 0.000009398 -0.000001109 -0.000011792 -0.000001185 -0.000001902 -0.000000453 0.000007290 0.000005942 0.000008997 -0.000009617 0.000000609 0.000005609 -0.000011298 -0.000026771 0.000004719 -0.000005372 -0.000006562 -0.000002762 0.000009007 -0.000006129 0.000003485 -0.000001631 -0.000000096 -0.000030362 -0.000010142 0.000031555 0.000028461 0.000039414 200.1072999999999 AuxInfo=1/0/N:11,12,13,14,10,9,15,8,7,5,6,2,1,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,14.1,15.1/rA:27OOO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s7;s7;s2s8;s9;s9;s11;s12;s6s13s14;s7;s8;s10;s10;s11;s12;s5;s5;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000092743 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:11,12,13,14,10,9,15,8,7,5,6,2,1,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,14.1,15.1/rA:27OOO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s7;s7;s2s8;s9;s9;s11;s12;s6s13s14;s7;s8;s10;s10;s11;s12;s5;s5;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13552.inp" -scrdir="/scratch/" chk=000092743-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092743 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000169 0.000052 0.129798 0.033120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.634499e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.2275971092 174 408 174 56 56 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:11,12,13,14,10,9,15,8,7,5,6,2,1,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,14.1,15.1/rA:27OOO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s7;s7;s2s8;s9;s9;s11;s12;s6s13s14;s7;s8;s10;s10;s11;s12;s5;s5;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836374 0.000000 7.357181 8.242407 0.000000 7.028105 8.310843 2.281808 0.000000 2.816690 2.726075 8.748636 8.620148 0.000000 6.510317 7.664671 1.291768 1.291578 8.013698 0.000000 1.477369 3.851717 6.521396 6.518081 2.539678 5.813535 0.000000 2.394908 2.447781 7.303077 7.182620 1.478954 6.560920 1.558536 0.000000 2.479345 4.465786 5.029936 5.030343 3.885303 4.293444 1.520311 2.566600 0.000000 3.814292 1.456454 7.089308 7.285701 2.438142 6.537108 2.593757 1.548880 3.116227 0.000000 3.697802 4.978540 4.181515 4.803422 4.842808 3.778979 2.556139 3.544618 1.418829 3.559639 0.000000 2.931927 5.094864 4.805421 4.182863 4.586213 3.780712 2.546663 3.266761 1.421211 3.958957 2.450591 0.000000 4.855330 5.955582 2.774088 3.651326 6.128004 2.494230 3.853220 4.744217 2.458771 4.632288 1.408237 2.836303 0.000000 4.293704 6.052431 3.653878 2.776890 5.923715 2.496873 3.844696 4.536634 2.457622 4.946560 2.833367 1.406770 2.470926 0.000000 5.069297 6.413858 2.380734 2.380509 6.562103 1.483821 4.329721 5.124935 2.809631 5.208873 2.423474 2.425237 1.411633 1.413151 0.000000 2.133033 4.128990 6.807852 7.134073 2.809392 6.280862 1.113655 2.185418 2.162703 2.828895 2.642975 3.445293 4.044291 4.611238 4.823493 0.000000 2.622572 2.724145 7.269295 6.822306 2.087041 6.383857 2.167022 1.106706 2.772978 2.168922 3.942396 2.959270 4.938905 4.187389 5.014257 3.083432 0.000000 4.111163 2.127916 7.247232 7.750750 2.786319 6.857578 2.796411 2.192771 3.407443 1.116780 3.526065 4.529509 4.688732 5.487884 5.531860 2.572910 3.093347 0.000000 4.220573 2.073534 6.177967 6.393252 3.405217 5.647795 2.914329 2.204872 2.861833 1.102239 3.107347 3.540236 3.922577 4.274866 4.417465 3.280285 2.480727 1.799754 0.000000 4.013779 4.953854 4.838496 5.773834 4.822078 4.659909 2.763696 3.711004 2.181018 3.526102 1.096312 3.444586 2.168523 3.929665 3.418671 2.398666 4.368458 3.148902 3.264188 0.000000 2.649223 5.156251 5.780297 4.849336 4.344525 4.667810 2.735756 3.218341 2.175209 4.209491 3.438504 1.094755 3.930922 2.174203 3.423835 3.785687 2.647611 4.919090 3.968048 4.343479 0.000000 2.591358 3.595123 9.195261 8.865257 1.025743 8.364037 2.868170 2.098921 4.230743 3.350079 5.361263 4.724860 6.620167 6.109900 6.912906 3.279566 2.343761 3.771461 4.215942 5.450955 4.269917 0.000000 3.135131 3.143877 9.046435 9.138432 1.029522 8.420376 2.774596 2.107547 4.211642 2.754789 4.967391 5.143084 6.331139 6.469192 6.953518 2.621638 2.977552 2.677782 3.798752 4.725253 5.037137 1.688352 0.000000 5.814119 6.610067 2.426597 3.971484 6.964462 2.689252 4.747432 5.618701 3.460469 5.311213 2.193511 3.928921 1.093020 3.450092 2.168945 4.754969 5.904447 5.207908 4.576439 2.527215 5.023589 7.528979 7.069496 0.000000 4.981337 6.761818 3.973964 2.429713 6.648055 2.691642 4.736536 5.310007 3.459922 5.786480 3.926144 2.191721 3.449455 1.093194 2.169611 5.588356 4.778828 6.432870 5.098816 5.022423 2.536848 6.731274 7.286326 4.332813 0.000000 0.990894 5.719269 7.156223 6.868052 3.746866 6.343334 2.031335 3.279435 2.642158 4.585071 3.692038 3.050924 4.749412 4.263823 4.958715 2.435181 3.524262 4.763082 4.888369 4.017583 2.894824 3.515392 3.924714 5.665469 4.944448 0.000000 4.594432 1.003677 8.948540 8.913116 2.086087 8.303282 3.855709 2.359354 4.756654 1.960808 5.447058 5.380245 6.544375 6.486778 6.981391 4.124949 2.660611 2.525521 2.831844 5.403638 5.278655 2.881186 2.538735 7.264512 7.173029 5.531632 0.000000 C9H12N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:11,12,13,14,10,9,15,8,7,5,6,2,1,3,4/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,14.1,15.1/rA:27OOO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s7;s7;s2s8;s9;s9;s11;s12;s6s13s14;s7;s8;s10;s10;s11;s12;s5;s5;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2502728 0.2622500 0.2450860 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= 6555 NPrTT= 33762 LenC2= 5900 LenP2D= 19932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.97D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.132116975272 -759.163203344522 -0.031086369250 -759.202166707453 -0.038963362931 -757.089678102269 2.112488605184 -759.483573112783 -2.393895010514 -759.504388009243 -0.020814896460 -759.525008116704 -0.020620107460 -759.526012949232 -0.001004832528 -759.527235112519 -0.001222163286 -759.527608344017 -0.000373231499 -759.527620956194 -0.000012612177 -759.527623319521 -0.000002363327 -759.527703876311 -0.000080556790 -759.527703819938 0.000000056373 -759.527704071508 -0.000000251570 -759.527704060163 0.000000011345 -759.527704095847 -0.000000035684 -759.527704102369 -0.000000006522 -759.527704102515 -0.000000000146 -759.527704102519 -0.000000000004 -759.527704102534 -0.000000000015 -759.527704103 21 7.560906020483e+02 -3.728892528933e+03 1.237046625673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 6.69D+02 1.67D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.68D+02 3.53D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 6.78D-01 8.46D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 8.50D-04 4.26D-03. 62 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 1.27D-07 4.17D-05. 9 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 1.54D-11 7.45D-07. 1 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 6.01D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.880 -15.147 98.351 6.217 18.400 109.085 385.777 -46.794 187.447 17.407 81.985 263.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1316S 2017-06-19T19:43:34.000+02:00 -18.80564 -18.80555 -18.79179 -18.74292 -14.21636 -14.00577 -9.98621 -9.98549 -9.95578 -9.95508 -9.94979 -9.94873 -9.94727 -9.94671 -9.94333 -1.11464 -0.96010 -0.95940 -0.91908 -0.83090 -0.82688 -0.76171 -0.71834 -0.70261 -0.65427 -0.61134 -0.59307 -0.55919 -0.54376 -0.50832 -0.49851 -0.47784 -0.47398 -0.46565 -0.44430 -0.43820 -0.43026 -0.42230 -0.41772 -0.41364 -0.40291 -0.37451 -0.36178 -0.35836 -0.34234 -0.33863 -0.31210 -0.27756 -0.27570 -0.26827 -0.26564 -0.26208 -0.25305 -0.24366 -0.21939 -0.20667 -0.14486 -0.07716 -0.06312 0.01806 0.04299 0.05110 0.05610 0.07026 0.08688 0.09020 0.10042 0.10848 0.11739 0.12247 0.13316 0.13913 0.14016 0.15331 0.15887 0.16253 0.16724 0.17946 0.18453 0.19536 0.21088 0.21442 0.23896 0.25713 0.26961 0.27871 0.29447 0.29832 0.30915 0.31145 0.31762 0.32265 0.32616 0.33946 0.34838 0.35364 0.36856 0.37177 0.38615 0.39324 0.40134 0.42029 0.42586 0.44151 0.45089 0.47202 0.47582 0.48668 0.50055 0.53197 0.53752 0.55140 0.56324 0.58093 0.59027 0.60029 0.61337 0.62533 0.63870 0.66987 0.67596 0.68808 0.70830 0.72494 0.73124 0.73939 0.77328 0.79506 0.81902 0.83938 0.85418 0.88016 0.89662 0.91076 0.91879 0.92685 0.94749 0.96687 0.97336 1.00184 1.00884 1.02779 1.04348 1.05623 1.11305 1.14010 1.16038 1.17672 1.19654 1.25850 1.27890 1.35872 1.37325 1.43155 1.45576 1.53764 1.65408 1.71510 1.73706 22.26017 22.47163 22.52447 22.54197 22.58511 22.61901 22.62556 22.69275 22.74227 31.33743 31.45213 41.44316 41.48913 41.51271 41.54821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.447605 -0.442568 -0.207096 -0.205960 -0.588801 0.028101 -0.269618 -0.194233 0.463071 -0.299773 -0.415439 -0.350447 -0.352059 -0.356154 0.376363 0.204902 0.268026 0.162178 0.227738 0.247265 0.277660 0.312983 0.271538 0.288491 0.288096 0.350643 0.362697 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 O O O O N N C C C C C C C C C -0.096963 -0.079871 -0.207096 -0.205960 -0.004279 0.028101 -0.064715 0.073793 0.463071 0.090143 -0.168174 -0.072787 -0.063569 -0.068058 0.376363 0.00000 1.60758461e+00 -1.58665270e+00 1.31025828e+00 2.10879661e+02 -1.51466121e+01 9.83514757e+01 6.21689856e+00 1.84000228e+01 1.09084662e+02 -12.7064 -0.0009 -0.0007 -0.0007 4.3124 5.6933 31.4009 42.5773 64.1301 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3420 42.5748 64.0894 69.7729 107.0913 129.9274 152.6183 214.0973 239.5358 279.1283 288.6070 308.1327 323.8440 334.8203 407.4498 409.6681 423.4635 449.2389 503.3414 531.3560 577.2225 625.2401 649.3154 662.4161 671.5460 743.2693 772.9879 779.8468 835.7955 852.3981 862.6451 884.9112 950.4218 983.1980 988.6585 998.2301 1004.1859 1010.3848 1029.9637 1092.0928 1108.2635 1123.5388 1142.2259 1174.2557 1178.2642 1202.9151 1219.8414 1247.2860 1275.9882 1280.9505 1304.6453 1313.1595 1331.2317 1367.0044 1376.1781 1402.4551 1405.0684 1419.6068 1477.7294 1481.1662 1595.5309 1606.1186 1648.8899 2896.1781 2938.2077 3026.8840 3073.0176 3135.1404 3153.9097 3182.3899 3184.6580 3352.9124 3426.9985 3557.8400 3562.6704 6.0592 7.4838 3.4453 5.4999 4.0761 5.1292 7.4112 4.8704 6.5281 3.8942 2.6050 1.3736 4.7973 1.1256 4.1258 2.8884 3.0485 5.6079 6.4411 4.1209 2.8802 6.7777 1.2022 5.0216 4.5612 4.4185 3.7392 1.9467 4.4960 1.3629 1.5597 2.0498 2.9251 2.1782 1.3874 1.4182 3.0879 3.6473 2.7405 3.3035 1.3727 1.9851 1.3871 1.1922 1.2817 2.4341 5.9595 1.4030 1.4446 1.3904 1.2428 1.3996 1.3770 6.7132 1.2817 1.2754 5.9841 3.2478 2.4383 1.0902 7.6865 6.2389 1.0904 1.0716 1.0832 1.0849 1.0911 1.0904 1.0899 1.0946 1.0956 1.0640 1.0476 1.0937 1.0663 0.0035 0.0080 0.0083 0.0158 0.0275 0.0510 0.1017 0.1315 0.2207 0.1788 0.1278 0.0768 0.2964 0.0743 0.4036 0.2856 0.3221 0.6668 0.9615 0.6855 0.5654 1.5611 0.2986 1.2982 1.2119 1.4382 1.3164 0.6976 1.8505 0.5834 0.6839 0.9457 1.5568 1.2406 0.7990 0.8326 1.8346 2.1938 1.7128 2.3214 0.9934 1.4764 1.0663 0.9686 1.0484 2.0752 5.2248 1.2860 1.3858 1.3442 1.2464 1.4219 1.4378 7.3913 1.4301 1.4780 6.9606 3.8564 3.1371 1.4091 11.5289 9.4824 1.7467 5.2957 5.5097 5.8564 6.0710 6.3149 6.3876 6.5317 6.5466 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