Gaussian 09 GINC-KIMIK2123 CBGUSER 000075992 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.07519999999994 0 1 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNC3C3C3C3CCHHHHHH/rB:;;;;;s1s5s6;s2s5;s3s6;s4s8s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18571.inp" -scrdir="/scratch/" chk=000075992.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 000075992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 8 9 11 11 11 12 12 12 7 8 9 10 7 8 11 7 9 12 10 10 13 14 15 16 17 18 1.2369 1.2226 1.2227 1.2218 1.418 1.3943 1.4589 1.4181 1.3942 1.4589 1.4885 1.4883 1.0928 1.0948 1.0947 1.0947 1.0927 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 7 9 1 1 5 2 2 5 3 3 6 4 4 8 5 5 5 13 13 14 6 6 6 16 16 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 11 11 9 12 12 5 6 6 5 10 10 6 10 10 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 126.4906 116.754 116.7554 126.4809 116.1829 117.3362 122.0388 122.0333 115.9279 128.4539 117.6857 113.8603 128.4535 117.6701 113.8764 118.3119 118.3244 123.3636 112.5235 108.7297 108.6881 109.2816 109.2845 108.2402 108.8006 112.2964 108.7765 109.2817 108.3278 109.2762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 12 12 7 7 12 12 7 7 7 9 9 9 2 2 5 5 3 3 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 1 6 1 6 2 10 2 10 13 14 15 13 14 15 1 5 1 5 3 10 3 10 16 17 18 16 17 18 4 9 4 9 4 8 4 8 -179.7514 0.1689 0.2607 -179.819 179.8904 -0.0217 -0.1216 179.9663 179.5984 58.3953 -59.2234 -0.3907 -121.5939 120.7874 179.7705 -0.1499 -0.1425 179.9372 -179.9343 -0.0122 -0.0222 179.8999 -58.6458 -179.751 59.1672 121.433 0.3278 -120.754 -0.1772 179.9172 179.745 -0.1606 0.2015 -179.8929 -179.7296 0.176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3382 LenP2D= 12179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.97D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00912 0.00913 0.00920 0.01065 0.01280 0.01346 0.01347 0.01374 0.01453 0.01589 0.01603 0.07559 0.07608 0.07759 0.07760 0.14207 0.16000 0.16000 0.16000 0.16001 0.16407 0.23172 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25889 0.27715 0.33320 0.33844 0.34264 0.34268 0.34272 0.34374 0.34496 0.35058 0.36463 0.37101 0.41499 0.41823 0.44774 0.49901 0.79283 0.90756 0.94202 0.96334 RFO step: Lambda=-5.90786989D-05 EMin= 9.12003385D-03 1 2 3 0.00278844 0.00000660 0.00000000 0.00000660 0.00000453 0.00000453 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.37132 2.36738 2.36753 2.35609 2.68544 2.67060 2.80386 2.68583 2.67019 2.80395 2.91686 2.91680 2.07690 2.08256 2.08269 2.08249 2.07695 2.08260 2.19345 2.01686 2.07287 2.19356 2.01663 2.07299 2.11239 2.11184 2.05895 2.14463 2.12058 2.01797 2.14479 2.12044 2.01796 2.09936 2.09936 2.08447 1.87699 1.92113 1.92171 1.92631 1.92559 1.89236 1.92126 1.87702 1.92161 1.92593 1.89277 1.92548 -3.13951 0.00275 0.00102 -3.13991 3.14153 -0.00030 0.00103 -3.14080 3.13547 1.03625 -1.04903 -0.00711 -2.10633 2.09158 3.13994 -0.00232 -0.00085 3.14008 3.14117 -0.00047 -0.00125 3.14029 -1.03830 -3.13716 1.04750 2.10403 0.00517 -2.09335 -0.00187 3.13878 3.13995 -0.00258 0.00195 -3.13870 -3.13960 0.00293 0.00185 0.00147 0.00141 -0.00222 -0.00056 -0.00108 0.00150 -0.00061 -0.00102 0.00147 -0.00070 -0.00069 0.00002 -0.00037 -0.00036 -0.00036 0.00001 -0.00036 -0.00041 0.00086 -0.00045 -0.00042 0.00093 -0.00051 -0.00024 -0.00013 0.00037 -0.00031 -0.00016 0.00046 -0.00032 -0.00014 0.00046 0.00023 0.00023 -0.00047 0.00009 -0.00031 -0.00034 0.00012 0.00013 0.00030 -0.00031 0.00006 -0.00033 0.00015 0.00028 0.00015 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00128 0.00127 0.00128 -0.00010 -0.00020 0.00091 0.00048 -0.00033 0.00103 0.00051 0.00028 0.00029 0.00044 -0.00010 -0.00010 -0.00007 0.00038 -0.00007 -0.00036 -0.00046 0.00083 -0.00038 -0.00035 0.00073 0.00000 -0.00021 0.00020 0.00005 -0.00099 0.00094 0.00016 -0.00109 0.00093 0.00064 0.00069 -0.00132 -0.00184 -0.00132 -0.00131 0.00149 0.00145 0.00155 -0.00132 -0.00177 -0.00130 0.00150 0.00143 0.00148 -0.00009 -0.00011 -0.00021 -0.00022 0.00011 0.00003 0.00023 0.00015 0.00010 0.00020 -0.00005 -0.00001 0.00010 -0.00016 0.00010 0.00012 0.00004 0.00005 -0.00010 -0.00005 -0.00004 0.00002 -0.00005 -0.00001 0.00006 -0.00011 -0.00006 0.00000 0.00012 -0.00004 0.00020 0.00004 -0.00015 0.00002 -0.00020 -0.00004 0.00208 0.00158 0.00151 -0.00239 -0.00141 -0.00277 0.00462 -0.00150 -0.00267 0.00451 -0.00189 -0.00185 -0.00003 -0.00112 -0.00110 -0.00108 -0.00004 -0.00108 -0.00183 0.00395 -0.00212 -0.00187 0.00428 -0.00242 -0.00111 -0.00056 0.00168 -0.00192 -0.00004 0.00195 -0.00204 0.00008 0.00196 0.00095 0.00094 -0.00189 0.00090 -0.00166 -0.00186 0.00056 0.00062 0.00140 -0.00169 0.00072 -0.00180 0.00074 0.00123 0.00076 -0.00052 -0.00115 -0.00035 -0.00097 -0.00081 0.00003 -0.00099 -0.00015 0.00022 -0.00004 0.00044 0.00038 0.00012 0.00060 0.00037 0.00100 0.00018 0.00080 0.00070 0.00024 0.00090 0.00044 0.00014 -0.00023 -0.00054 -0.00005 -0.00041 -0.00072 -0.00116 0.00207 -0.00199 0.00125 0.00141 -0.00183 0.00186 -0.00137 0.00336 0.00285 0.00279 -0.00249 -0.00161 -0.00187 0.00510 -0.00183 -0.00164 0.00502 -0.00161 -0.00156 0.00040 -0.00122 -0.00119 -0.00115 0.00033 -0.00115 -0.00219 0.00349 -0.00130 -0.00225 0.00393 -0.00169 -0.00111 -0.00077 0.00188 -0.00186 -0.00103 0.00289 -0.00187 -0.00102 0.00289 0.00159 0.00162 -0.00321 -0.00095 -0.00300 -0.00318 0.00203 0.00205 0.00294 -0.00302 -0.00106 -0.00312 0.00223 0.00265 0.00222 -0.00061 -0.00126 -0.00056 -0.00120 -0.00070 0.00006 -0.00076 0.00000 0.00032 0.00016 0.00039 0.00037 0.00022 0.00044 0.00048 0.00112 0.00022 0.00086 0.00060 0.00019 0.00087 0.00046 0.00008 -0.00023 -0.00048 -0.00016 -0.00047 -0.00072 -0.00104 0.00204 -0.00178 0.00129 0.00126 -0.00181 0.00167 -0.00141 2.37467 2.37023 2.37032 2.35360 2.68383 2.66873 2.80896 2.68400 2.66855 2.80897 2.91525 2.91524 2.07731 2.08134 2.08150 2.08134 2.07729 2.08145 2.19125 2.02035 2.07158 2.19132 2.02056 2.07130 2.11128 2.11107 2.06083 2.14277 2.11956 2.02086 2.14291 2.11942 2.02085 2.10094 2.10098 2.08126 1.87604 1.91814 1.91852 1.92834 1.92764 1.89530 1.91824 1.87596 1.91849 1.92816 1.89542 1.92771 -3.14013 0.00149 0.00046 -3.14111 3.14083 -0.00024 0.00027 -3.14080 3.13579 1.03642 -1.04864 -0.00673 -2.10611 2.09202 3.14042 -0.00120 -0.00063 3.14094 -3.14142 -0.00028 -0.00039 3.14075 -1.03822 -3.13740 1.04702 2.10387 0.00470 -2.09407 -0.00291 3.14082 3.13817 -0.00129 0.00321 -3.14051 -3.13793 0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002218 0.000552 0.008395 0.002789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.443029e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 6 6 8 9 11 11 11 12 12 12 7 8 9 10 7 8 11 7 9 12 10 10 13 14 15 16 17 18 1.2548 1.2528 1.2528 1.2468 1.4211 1.4132 1.4837 1.4213 1.413 1.4838 1.5435 1.5435 1.0991 1.102 1.1021 1.102 1.0991 1.1021 -DE/DX = 0.0019|-DE/DX = 0.0015|-DE/DX = 0.0014|-DE/DX = -0.0022|-DE/DX = -0.0006|-DE/DX = -0.0011|-DE/DX = 0.0015|-DE/DX = -0.0006|-DE/DX = -0.001|-DE/DX = 0.0015|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004 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 7 7 8 7 7 9 1 1 5 2 2 5 3 3 6 4 4 8 5 5 5 13 13 14 6 6 6 16 16 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 11 11 9 12 12 5 6 6 5 10 10 6 10 10 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 125.6753 115.5578 118.7668 125.682 115.5444 118.7736 121.0313 120.9993 117.9694 122.8783 121.5004 115.6213 122.8872 121.4923 115.6205 120.2843 120.2845 119.4311 107.5435 110.0728 110.1057 110.3692 110.3282 108.424 110.08 107.5454 110.1001 110.3479 108.4475 110.3221 -DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001 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 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 12 12 7 7 12 12 7 7 7 9 9 9 2 2 5 5 3 3 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 1 6 1 6 2 10 2 10 13 14 15 13 14 15 1 5 1 5 3 10 3 10 16 17 18 16 17 18 4 9 4 9 4 8 4 -179.8808 0.1574 0.0583 -179.9035 179.9961 -0.0173 0.0588 -179.9546 179.6493 59.3728 -60.1048 -0.4071 -120.6836 119.8388 179.9055 -0.1328 -0.0485 179.9132 -180.0245 -0.0271 -0.0718 179.9256 -59.4904 -179.7463 60.0173 120.5523 0.2964 -119.94 -0.1072 179.839 179.906 -0.1478 0.1118 -179.8345 -179.8857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.07519999999994 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AuxInfo=1/0/N:11,12,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNC3C3C3C3CCHHHHHH/rB:;;;;;s1s5s6;s2s5;s3s6;s4s8s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.673610 0.000000 4.673402 4.873557 0.000000 5.420737 2.826868 2.826732 0.000000 2.330800 2.342816 4.166707 3.643349 0.000000 2.330616 4.166508 2.342790 3.643124 2.435982 0.000000 1.254847 3.661553 3.661768 4.165892 1.421075 1.421280 0.000000 3.647925 1.252764 3.815931 2.424452 1.413220 2.913808 2.521721 0.000000 3.647674 3.815909 1.252843 2.424427 2.913928 1.413005 2.521788 2.665759 0.000000 4.173949 2.443897 2.443841 1.246790 2.503241 2.503026 2.919103 1.543535 1.543504 0.000000 2.720842 2.818313 5.646719 4.909731 1.483737 3.764128 2.457689 2.493365 4.394602 3.880644 0.000000 2.720144 5.646551 2.818481 4.909651 3.764007 1.483789 2.457724 4.394518 2.493313 3.880554 4.912455 0.000000 3.797974 2.298569 6.127610 4.860437 2.095823 4.529784 3.365165 2.502435 4.889763 4.037746 1.099050 5.807618 0.000000 2.688136 3.579893 6.082290 5.564713 2.130348 4.077328 2.736570 3.221328 4.858158 4.505314 1.102044 5.058323 1.807090 0.000000 2.697707 3.572044 6.084698 5.559035 2.130814 4.082588 2.742451 3.216665 4.859860 4.502004 1.102113 5.066410 1.806697 1.787982 0.000000 2.688940 6.082483 3.578676 5.564050 4.077851 2.130457 2.737468 4.858366 3.220521 4.504880 5.059313 1.102008 6.009931 4.962321 5.282738 0.000000 3.797364 6.127646 2.298857 4.860522 4.529853 2.095911 3.365321 4.889851 2.502542 4.037824 5.807751 1.099077 6.620164 6.009472 6.018016 1.806848 0.000000 2.695707 6.084019 3.573239 5.559265 4.081748 2.130752 2.741652 4.859360 3.217106 4.502034 5.065488 1.102065 6.017348 5.280339 4.976991 1.788178 1.806612 0.000000 1.1369188 1.0772720 0.5570761 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3378 LenP2D= 12099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.12D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -641.455248145699 -640.663847877483 0.791400268216 -641.293735186310 -0.629887308827 -641.861177812001 -0.567442625690 -641.855618245196 0.005559566805 -641.863314363005 -0.007696117809 -641.865272640673 -0.001958277669 -641.865281614035 -0.000008973361 -641.865289363386 -0.000007749351 -641.865290569471 -0.000001206085 -641.865306085906 -0.000015516435 -641.865306173356 -0.000000087450 -641.865306121927 0.000000051429 -641.865306227058 -0.000000105131 -641.865306232053 -0.000000004995 -641.865306232628 -0.000000000575 -641.865306232662 -0.000000000034 -641.865306232677 -0.000000000015 -641.865306232668 0.000000000009 -641.865306233 19 6.399425249521e+02 -2.940564756747e+03 9.399921088010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.37771998e-02 -1.84453593e+00 6.17191264e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.000316041 -0.022565747 0.000068605 -0.050789629 0.007489556 0.000076049 0.050436613 0.009293538 0.000083437 -0.000888134 0.047578638 -0.000112240 -0.013429259 0.001536235 0.000298717 0.012390004 0.000544200 0.000142539 -0.001359240 0.027533304 -0.000153317 0.035649000 -0.013292899 -0.000042737 -0.033923231 -0.015031065 0.000003035 -0.000159305 -0.004821377 -0.000069760 -0.004514118 -0.018739666 -0.000121195 0.006092390 -0.016620681 -0.000112403 0.001705380 0.008134138 0.000000754 -0.002544718 -0.004795166 0.003280917 -0.002713596 -0.004827182 -0.003350226 0.002624968 -0.004672147 0.003228044 -0.001606526 0.007902632 0.000021522 0.002713361 -0.004646311 -0.003241740 0.050789629 0.015494119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -641.881613764370 -641.881696823427 -0.000083059056 -641.881623292942 0.000073530485 -641.881744408972 -0.000121116030 -641.881747775239 -0.000003366267 -641.881748693531 -0.000000918292 -641.881799770662 -0.000051077131 -641.881799750153 0.000000020508 -641.881799833511 -0.000000083358 -641.881799902199 -0.000000068688 -641.881799907986 -0.000000005787 -641.881799909375 -0.000000001389 -641.881799909431 -0.000000000056 -641.881799909429 0.000000000002 -641.881799909430 -0.000000000001 -641.881799909 15 6.391601582693e+02 -2.915273958482e+03 9.278742713636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 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 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 -18.825321 -18.799700 -18.799638 -18.797549 -14.104297 -14.104270 -10.087958 -10.060107 -10.060054 -10.050201 -9.957532 -9.957504 -1.040746 -1.023892 -1.010834 -0.995673 -0.921086 -0.898681 -0.730554 -0.687047 -0.681902 -0.614959 -0.608622 -0.556489 -0.489410 -0.488008 -0.448813 -0.442483 -0.427754 -0.426860 -0.421983 -0.415565 -0.409452 -0.383338 -0.382488 -0.381424 -0.380586 -0.357851 -0.291432 -0.282952 -0.277767 -0.273691 -0.271541 -0.239273 -0.181491 -0.080833 -0.074313 0.021432 0.037188 0.060258 0.065613 0.086403 0.090330 0.120050 0.121186 0.136555 0.145736 0.147117 0.158982 0.160178 0.167813 0.194041 0.209810 0.210242 0.227975 0.236055 0.249055 0.253837 0.261981 0.291229 0.299676 0.308876 0.316687 0.339473 0.344607 0.385257 0.385349 0.409969 0.410885 0.420576 0.433296 0.449046 0.466284 0.496558 0.507650 0.556859 0.567691 0.572601 0.593913 0.681772 0.688594 0.696868 0.739297 0.743901 0.744720 0.746576 0.756160 0.814225 0.818465 0.828031 0.838049 0.884030 0.905565 0.922051 0.925376 0.980845 0.986274 1.031103 1.063038 1.068674 1.084566 1.133936 1.174191 1.247404 1.368895 1.388621 1.608871 1.626547 1.650923 1.685009 22.242662 22.343686 22.472618 22.517610 22.524070 22.537000 31.425845 31.451998 41.476475 41.483548 41.502330 41.517517 29.116238 29.116756 29.116765 29.116918 22.044788 22.044872 15.958775 15.954781 15.956781 15.954229 15.956886 15.957003 2.324636 2.555892 2.552644 2.760664 2.345408 2.153252 1.577912 1.955298 1.682434 1.738726 1.844764 1.522277 1.197579 1.658048 1.684752 1.208605 1.462827 2.634501 2.085206 2.308832 2.169854 1.494200 1.580925 1.344694 1.400207 2.045164 2.431371 2.159728 2.422493 1.994514 2.518982 2.468898 2.243452 2.282773 2.308103 2.495730 1.999141 1.905774 1.561497 2.479911 1.532474 1.786181 2.365645 2.024561 0.814814 0.922551 1.556018 1.741740 1.416630 1.820827 1.847411 1.391165 2.041142 2.249130 1.262838 1.173991 1.477213 2.170225 2.223200 1.407693 2.219580 1.840363 1.241368 2.503194 2.299258 1.368532 2.791965 2.714006 3.263943 2.411740 2.810576 2.005113 3.452738 2.252618 2.051870 2.124198 2.453783 2.588598 2.409539 2.874980 2.792603 2.649307 2.564816 2.375739 2.455306 3.168026 2.915830 2.567230 2.459009 2.862526 2.930445 2.863811 2.604154 2.742799 2.732173 2.518304 2.563064 2.683487 2.992992 2.760566 2.941865 2.848859 3.891254 4.098081 5.123505 5.137947 5.184236 5.218658 57.414317 57.403736 57.400711 57.383226 57.388847 57.392266 80.075326 80.073242 105.843950 105.845016 105.844015 105.842207 6.391601582693D+02 PT342.300S Fri Jun 9 11:32:08 2017 Mulliken charges: 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 H H H H H H -0.197267 -0.148263 -0.147866 -0.058945 -0.176739 -0.176929 0.264360 0.150321 0.149417 -0.020175 -0.615881 -0.615045 0.275065 0.260759 0.260871 0.261022 0.274246 0.261048 0.00000 -14.10427 -10.08796 -10.06011 -10.06005 -10.05020 -9.95753 -9.95750 -1.04075 -1.02389 -1.01083 -0.99567 -0.92109 -0.89868 -0.73055 -0.68705 -0.68190 -0.61496 -0.60862 -0.55649 -0.48941 -0.48801 -0.44881 -0.44248 -0.42775 -0.42686 -0.42198 -0.41556 -0.40945 -0.38334 -0.38249 -0.38142 -0.38059 -0.35785 -0.29143 -0.28295 -0.27777 -0.27369 -0.27154 -0.23927 -0.18149 -0.08083 -0.07431 0.02143 0.03719 0.06026 0.06561 0.08640 0.09033 0.12005 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.82532 -18.79970 -18.79964 -18.79755 -14.10430 -14.10427 -10.08796 -10.06011 -10.06005 -10.05020 -9.95753 -9.95750 -1.04075 -1.02389 -1.01083 -0.99567 -0.92109 -0.89868 -0.73055 -0.68705 -0.68190 -0.61496 -0.60862 -0.55649 -0.48941 -0.48801 -0.44881 -0.44248 -0.42775 -0.42686 -0.42198 -0.41556 -0.40945 -0.38334 -0.38249 -0.38142 -0.38059 -0.35785 -0.29143 -0.28295 -0.27777 -0.27369 -0.27154 -0.23927 -0.18149 -0.08083 -0.07431 0.02143 0.03719 0.06026 0.06561 0.08640 0.09033 0.12005 0.12119 0.13655 0.14574 0.14712 0.15898 0.16018 0.16781 0.19404 0.20981 0.21024 0.22798 0.23605 0.24906 0.25384 0.26198 0.29123 0.29968 0.30888 0.31669 0.33947 0.34461 0.38526 0.38535 0.40997 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-0.33929 -0.24175 -0.20553 0.09661 0.07426 -0.63255 0.50801 -0.36633 -0.35580 0.45857 0.12724 -0.11759 0.22752 -0.33816 0.26007 0.26378 -0.06385 0.29751 -0.12677 -0.12162 -0.00358 -0.12967 0.20872 0.18405 0.09828 0.08420 0.34332 0.14455 0.15184 -0.64312 -0.51651 -0.14114 0.02203 -0.85993 1.05669 0.63185 -0.86248 0.28739 0.27506 -1.35174 -1.38284 -0.01043 -0.32504 -0.61544 0.37347 -0.06678 0.26364 0.52463 0.06612 0.27442 -0.09811 -0.04333 -0.02110 0.01390 -0.05168 -0.09725 0.08122 -0.11335 0.02745 0.04685 0.01676 0.00917 0.01691 -0.00024 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13254 0.85913 0.97791 0.86090 1.32111 1.03066 1.02127 0.42521 0.21139 0.37600 1.13258 0.85907 0.98371 0.85950 1.10798 1.26822 0.98148 0.24996 0.38527 0.34674 1.13258 0.85907 0.98371 0.85953 1.11689 1.25923 0.98151 0.25720 0.37812 0.34677 1.13264 0.85897 0.99470 0.86188 1.37445 1.07588 0.88167 0.41093 0.18288 0.30003 1.15925 0.83096 0.82991 0.70984 0.96439 0.97385 1.13532 0.11281 0.04428 0.43332 1.15925 0.83096 0.82992 0.70985 0.96516 0.97307 1.13531 0.11609 0.04111 0.43332 1.17445 0.81443 0.79433 0.14278 0.84691 0.86796 0.78863 0.11509 0.02503 0.15846 1.17452 0.81401 0.79364 0.26900 0.89918 0.84430 0.74990 0.06210 0.07280 0.16514 1.17452 0.81401 0.79363 0.26889 0.90072 0.84281 0.74994 0.06424 0.07071 0.16516 1.17461 0.81381 0.79478 0.43168 0.91394 0.87172 0.68610 0.04741 0.05859 0.16421 1.17424 0.81435 0.73621 0.71006 0.80872 0.91188 0.97165 0.10780 0.14086 0.21833 1.17424 0.81435 0.73621 0.71003 0.79921 0.92136 0.97167 0.10313 0.14553 0.21833 0.50374 0.22501 0.50699 0.23125 0.50702 0.23123 0.50701 0.23122 0.50373 0.22501 0.50703 0.23122 Mulliken charges: 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 H H H H H H -0.216120 -0.174511 -0.174615 -0.074026 -0.193942 -0.194044 0.271930 0.155413 0.155371 0.043157 -0.594092 -0.594064 0.271252 0.261761 0.261752 0.261761 0.271261 0.261754 0.00000 3.11091099e-02 -1.72501790e+00 1.14282958e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0791 -4.3846 0.0029 4.3853 -69.7810 -85.8516 -64.8804 0.2989 -0.0028 -0.0139 3.7234 -12.3473 8.6239 0.2989 -0.0028 -0.0139 2.4248 3.6010 -0.0899 -1.6102 -42.2189 -0.0422 -0.0485 4.0512 0.0821 0.0031 -1218.1131 -1246.2965 -70.6238 -1.0134 0.0918 1.5683 -0.0800 0.1344 0.0970 -387.3599 -208.5597 -175.6531 0.0062 0.0373 -0.6177 0 -641.8817999 3.636E-9 0.001091 2.768247,-9.1799096,6.4116627,0.2222248,-0.0020957,-0.0103029 C01 [X(C6H6N2O4)] 0.0311091 -1.7250179 0.0011428 @ -0.000011894 -0.001853240 0.000006459 -0.001338165 0.000618807 -0.000015352 0.001271559 0.000621469 -0.000012622 0.000043605 -0.002217799 -0.000021281 0.001350734 0.000500506 -0.000043278 -0.001425413 0.000321053 -0.000039137 0.000025084 0.003644548 0.000012467 0.002547961 -0.001688646 0.000019032 -0.002407883 -0.001683314 0.000006810 -0.000052031 0.002294664 0.000065331 -0.002004849 -0.001061217 0.000016461 0.002070853 -0.000902454 0.000011651 -0.000002928 0.000029651 0.000000679 0.000197888 0.000357182 -0.000199503 0.000217106 0.000350770 0.000193939 -0.000224839 0.000317693 -0.000199140 -0.000020984 0.000036170 -0.000002136 -0.000235804 0.000314154 0.000199620 164.07519999999994 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNC3C3C3C3CCHHHHHH/rB:;;;;;s1s5s6;s2s5;s3s6;s4s8s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000075992 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNC3C3C3C3CCHHHHHH/rB:;;;;;s1s5s6;s2s5;s3s6;s4s8s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5383.inp" -scrdir="/scratch/" chk=000075992-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 000075992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.003647 0.001092 0.010703 0.004531 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.042653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.3577321446 132 312 132 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNC3C3C3C3CCHHHHHH/rB:;;;;;s1s5s6;s2s5;s3s6;s4s8s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.673610 0.000000 4.673402 4.873557 0.000000 5.420737 2.826868 2.826732 0.000000 2.330800 2.342816 4.166707 3.643349 0.000000 2.330616 4.166508 2.342790 3.643123 2.435981 0.000000 1.254847 3.661554 3.661767 4.165892 1.421075 1.421279 0.000000 3.647924 1.252764 3.815930 2.424452 1.413219 2.913807 2.521721 0.000000 3.647673 3.815909 1.252843 2.424427 2.913927 1.413005 2.521788 2.665759 0.000000 4.173949 2.443897 2.443841 1.246790 2.503241 2.503026 2.919103 1.543535 1.543504 0.000000 2.720842 2.818313 5.646719 4.909730 1.483737 3.764127 2.457689 2.493364 4.394602 3.880643 0.000000 2.720143 5.646552 2.818482 4.909652 3.764007 1.483789 2.457724 4.394518 2.493313 3.880554 4.912455 0.000000 3.797974 2.298570 6.127610 4.860438 2.095823 4.529784 3.365166 2.502435 4.889763 4.037747 1.099050 5.807618 0.000000 2.688136 3.579893 6.082289 5.564712 2.130348 4.077327 2.736570 3.221327 4.858157 4.505313 1.102044 5.058322 1.807090 0.000000 2.697707 3.572045 6.084698 5.559035 2.130815 4.082588 2.742452 3.216665 4.859860 4.502004 1.102113 5.066410 1.806698 1.787982 0.000000 2.688940 6.082483 3.578676 5.564050 4.077851 2.130457 2.737468 4.858365 3.220521 4.504880 5.059312 1.102008 6.009931 4.962320 5.282738 0.000000 3.797364 6.127647 2.298857 4.860523 4.529853 2.095911 3.365321 4.889850 2.502542 4.037824 5.807751 1.099077 6.620165 6.009471 6.018016 1.806849 0.000000 2.695707 6.084019 3.573240 5.559265 4.081748 2.130753 2.741651 4.859360 3.217107 4.502034 5.065488 1.102065 6.017348 5.280338 4.976990 1.788179 1.806614 0.000000 C6H6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:18O1O1O1O1NNC3C3C3C3CCHHHHHH/rB:;;;;;s1s5s6;s2s5;s3s6;s4s8s9;s5;s6;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.1369188 1.0772721 0.5570761 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= 3570 NPrTT= 18798 LenC2= 3378 LenP2D= 12099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.12D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -641.446012116617 -640.412868134156 1.033143982461 -641.126919694660 -0.714051560504 -641.874933099561 -0.748013404901 -641.872591281375 0.002341818186 -641.866007291066 0.006583990309 -641.881225601144 -0.015218310078 -641.881724889464 -0.000499288320 -641.881747066488 -0.000022177024 -641.881749144058 -0.000002077570 -641.881801619114 -0.000052475056 -641.881801587746 0.000000031368 -641.881801679080 -0.000000091334 -641.881801755087 -0.000000076007 -641.881801775916 -0.000000020829 -641.881801776576 -0.000000000661 -641.881801776693 -0.000000000117 -641.881801776710 -0.000000000017 -641.881801776710 0.000000000000 -641.881801777 19 6.391601547014e+02 -2.915273958901e+03 9.278742702781e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 4.21D+02 1.53D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 2.21D+02 4.25D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 6.13D-01 1.28D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 9.33D-04 4.20D-03. 44 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 4.11D-07 8.22D-05. 13 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 5.72D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 2.62D-14 2.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.002 -0.001 120.814 0.007 -0.026 46.228 194.942 -0.002 307.876 0.019 -0.135 71.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT515.600S Fri Jun 9 11:35:08 2017 -18.82532 -18.79970 -18.79964 -18.79755 -14.10430 -14.10427 -10.08796 -10.06011 -10.06005 -10.05020 -9.95753 -9.95750 -1.04075 -1.02389 -1.01083 -0.99567 -0.92109 -0.89868 -0.73055 -0.68705 -0.68190 -0.61496 -0.60862 -0.55649 -0.48941 -0.48801 -0.44881 -0.44248 -0.42775 -0.42686 -0.42198 -0.41557 -0.40945 -0.38334 -0.38249 -0.38142 -0.38059 -0.35785 -0.29143 -0.28295 -0.27777 -0.27369 -0.27154 -0.23927 -0.18149 -0.08083 -0.07431 0.02143 0.03719 0.06026 0.06561 0.08640 0.09033 0.12005 0.12119 0.13656 0.14574 0.14712 0.15898 0.16018 0.16781 0.19404 0.20981 0.21024 0.22798 0.23606 0.24906 0.25384 0.26198 0.29123 0.29968 0.30888 0.31669 0.33947 0.34461 0.38526 0.38535 0.40997 0.41089 0.42058 0.43330 0.44905 0.46628 0.49656 0.50765 0.55686 0.56769 0.57260 0.59391 0.68177 0.68859 0.69687 0.73930 0.74390 0.74472 0.74658 0.75616 0.81423 0.81847 0.82803 0.83805 0.88403 0.90557 0.92205 0.92538 0.98084 0.98627 1.03110 1.06304 1.06868 1.08457 1.13394 1.17419 1.24740 1.36890 1.38862 1.60887 1.62655 1.65092 1.68501 22.24266 22.34369 22.47262 22.51761 22.52407 22.53700 31.42585 31.45200 41.47647 41.48355 41.50233 41.51752 1-A. Mulliken charges: 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 H H H H H H -0.216120 -0.174510 -0.174619 -0.074025 -0.193956 -0.194026 0.271927 0.155423 0.155375 0.043147 -0.594090 -0.594066 0.271255 0.261760 0.261751 0.261761 0.271258 0.261755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C C C C C -0.216120 -0.174510 -0.174619 -0.074025 -0.193956 -0.194026 0.271927 0.155423 0.155375 0.043147 0.200676 0.200708 0.00000 9.31964379e-04 -1.72529315e+00 -9.73439824e-04 1.04002443e+02 -7.48796524e-04 1.20813792e+02 6.54768229e-03 -2.63605245e-02 4.62281412e+01 -10.2853 -0.0004 0.0004 0.0005 5.3197 9.5114 41.2097 62.3912 86.3012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7290 62.3793 86.2879 87.5638 117.7500 195.4566 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