Gaussian 09 GINC-KIMIK2069 CBGUSER 000223664 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:12,10,11,13,8,16,7,14,9,15,6,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1,16.1/rA:22O1O1OO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s7;s5s8;s7;s9;s10s11;s7;s13;s3s4s14;s6s14;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1525.inp" -scrdir="/scratch/" chk=000223664.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 5 5 15 22 15 9 16 8 10 13 9 17 11 12 18 12 19 20 14 21 15 16 1.2185 1.219 1.367 1.0011 1.2094 1.4844 1.156 1.4043 1.4075 1.4676 1.4001 1.0974 1.4036 1.3978 1.0939 1.3959 1.0968 1.0927 1.3506 1.1064 1.4913 1.4283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 1 1 2 8 8 10 7 7 9 5 5 8 7 7 12 9 9 12 10 10 11 7 7 14 13 13 15 3 3 4 3 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 22 2 9 9 10 13 13 9 17 17 8 11 11 12 18 18 12 19 19 11 20 20 14 21 21 15 16 16 4 14 14 112.3552 125.2867 117.3835 117.3297 119.6457 118.5452 121.8006 119.0977 121.2375 119.6623 119.1606 119.3178 121.5214 120.44 120.0314 119.5272 118.9015 119.9006 121.1979 120.3871 119.798 119.8139 125.8757 115.1007 119.0201 118.4528 124.2046 117.3371 121.0357 111.4997 127.4645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 6 6 16 16 14 14 1 1 -1 -2 179.6015 estimate D2E/DX2|estimate D2E/DX2 180.0273 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 22 22 1 1 2 2 10 10 13 13 8 8 13 13 8 8 10 10 7 7 17 17 5 5 8 8 7 7 18 18 9 9 19 19 7 7 21 21 13 13 16 16 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 4 14 8 11 8 11 9 17 9 17 12 18 12 18 14 21 14 21 5 11 5 11 12 19 12 19 11 20 11 20 10 20 10 20 15 16 15 16 3 4 3 4 0.4024 -179.7411 179.8675 0.0084 -0.0336 -179.8926 0.9238 -179.6545 179.8819 -0.6964 -0.5235 179.0629 -179.4466 0.1399 137.2581 -42.049 -43.8074 136.8855 179.5099 -0.6343 0.079 179.9348 179.7823 -0.1574 -0.0733 179.987 -0.1928 -179.8321 -179.7814 0.5794 0.4885 -179.8723 -179.5726 0.0666 179.8435 -1.0248 -0.8741 178.2576 -179.5227 0.3223 1.2857 -178.8693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 5886 NPrTT= 31230 LenC2= 5195 LenP2D= 17764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.95D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.00573 0.00884 0.01346 0.01628 0.01774 0.01906 0.01981 0.02038 0.02057 0.02068 0.02092 0.02122 0.02129 0.02132 0.02434 0.02819 0.07374 0.08106 0.09133 0.15671 0.15986 0.16000 0.16017 0.16054 0.16248 0.20165 0.22003 0.23361 0.23616 0.24906 0.24983 0.24996 0.25003 0.25177 0.25418 0.25920 0.30049 0.32973 0.33311 0.33847 0.33997 0.34053 0.34507 0.34734 0.40547 0.41188 0.41630 0.44376 0.45213 0.45757 0.46383 0.47617 0.49315 0.51916 0.59311 0.78969 0.95927 0.99986 1.27359 RFO step: Lambda=-5.48374230D-07. 1 2 3 0.00131090 0.00000276 0.00000000 0.00000232 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.43696 2.43746 2.63025 1.88036 2.36700 2.81367 2.26203 2.69219 2.70256 2.76541 2.65484 2.06870 2.66728 2.66247 2.06415 2.66762 2.06578 2.06758 2.61066 2.07959 2.83398 2.70942 1.91772 2.17114 2.05478 2.05727 2.06610 2.03301 2.18407 2.08863 2.11651 2.07805 2.07261 2.07657 2.13400 2.10643 2.09982 2.07693 2.06096 2.08860 2.13363 2.11024 2.08576 2.08718 2.28816 2.01611 1.97891 2.03891 2.18471 2.05956 2.15215 1.94512 2.18591 3.13954 3.14099 -0.00138 -3.14118 -3.14024 0.00169 0.00060 -3.14064 0.00053 -3.14126 -3.14052 0.00088 -0.00059 3.14118 3.14041 -0.00101 3.13635 -0.00594 -0.00466 3.13624 -3.14153 -0.00029 0.00026 3.14149 3.14133 -0.00015 0.00010 -3.14139 0.00041 -3.14154 -3.14135 -0.00012 -0.00015 -3.14139 3.14133 0.00010 3.14022 0.00046 -0.00068 -3.14045 -3.14105 0.00237 -0.00115 -3.14091 -0.00018 -0.00019 -0.00001 0.00002 -0.00007 0.00020 -0.00014 0.00007 -0.00001 -0.00008 0.00004 -0.00002 0.00000 -0.00002 0.00003 0.00005 -0.00001 0.00001 -0.00006 0.00000 0.00002 -0.00010 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00004 0.00005 -0.00005 0.00000 -0.00006 0.00001 0.00005 -0.00010 0.00005 0.00005 -0.00007 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00005 0.00004 -0.00009 0.00009 -0.00004 -0.00018 -0.00019 0.00000 -0.00002 -0.00008 -0.00014 -0.00011 0.00000 -0.00001 0.00005 0.00007 0.00003 0.00009 0.00002 0.00004 -0.00006 0.00002 0.00000 -0.00017 -0.00002 0.00006 0.00007 0.00016 -0.00006 0.00004 0.00002 -0.00005 0.00016 -0.00011 0.00015 -0.00013 -0.00003 0.00011 0.00012 -0.00023 0.00001 -0.00007 0.00007 0.00013 -0.00003 -0.00011 -0.00002 0.00006 -0.00004 -0.00032 0.00013 0.00018 0.00014 -0.00026 0.00012 0.00002 -0.00001 -0.00001 0.00000 0.00068 0.00021 -0.00025 0.00021 0.00021 0.00017 0.00016 0.00012 0.00001 0.00000 -0.00011 -0.00003 -0.00015 0.00010 -0.00002 0.00003 0.00058 -0.00010 0.00045 -0.00009 -0.00009 0.00002 0.00002 -0.00003 0.00004 -0.00003 0.00004 -0.00008 -0.00008 0.00003 0.00004 0.00011 0.00011 0.00005 0.00004 0.00069 0.00019 0.00016 -0.00034 0.00001 -0.00045 0.00048 0.00001 0.00012 0.00012 -0.00001 0.00006 0.00007 0.00090 0.00010 0.00014 -0.00001 -0.00022 -0.00007 -0.00011 -0.00020 -0.00007 -0.00004 0.00022 -0.00008 0.00001 0.00022 0.00004 -0.00004 -0.00034 -0.00014 0.00006 0.00000 -0.00006 0.00012 -0.00021 0.00008 -0.00036 0.00032 0.00004 -0.00021 -0.00026 0.00046 0.00001 0.00014 -0.00015 -0.00025 0.00004 0.00021 0.00002 -0.00018 0.00016 0.00047 -0.00028 -0.00019 -0.00011 0.00037 -0.00026 -0.00020 0.00001 0.00021 -0.00127 -0.00072 0.00298 -0.00390 -0.00123 -0.00109 -0.00042 -0.00028 -0.00010 -0.00019 -0.00028 -0.00037 0.00029 0.00014 0.00049 0.00034 -0.00083 -0.00016 -0.00102 -0.00036 0.00011 -0.00004 0.00019 0.00005 -0.00016 0.00010 -0.00001 0.00024 -0.00036 -0.00003 -0.00021 0.00012 0.00021 -0.00011 -0.00005 -0.00038 0.00079 -0.00063 0.00014 -0.00129 0.00280 -0.00424 0.00413 -0.00291 -0.00007 -0.00007 -0.00001 0.00004 -0.00001 0.00076 0.00000 0.00013 -0.00002 -0.00016 0.00000 -0.00008 -0.00010 -0.00006 0.00001 0.00016 -0.00005 0.00001 0.00006 0.00002 0.00002 -0.00027 0.00003 0.00000 0.00003 -0.00004 0.00007 -0.00005 -0.00003 -0.00021 0.00019 0.00002 -0.00010 -0.00014 0.00023 0.00002 0.00007 -0.00009 -0.00012 0.00002 0.00010 0.00000 -0.00012 0.00011 0.00015 -0.00015 0.00000 0.00003 0.00011 -0.00014 -0.00019 -0.00002 0.00019 -0.00128 -0.00004 0.00319 -0.00414 -0.00102 -0.00088 -0.00025 -0.00011 0.00002 -0.00018 -0.00028 -0.00048 0.00026 -0.00001 0.00059 0.00032 -0.00080 0.00041 -0.00112 0.00009 0.00002 -0.00013 0.00021 0.00007 -0.00019 0.00013 -0.00004 0.00028 -0.00044 -0.00011 -0.00017 0.00016 0.00033 0.00000 0.00000 -0.00033 0.00149 -0.00044 0.00030 -0.00163 0.00282 -0.00469 0.00460 -0.00290 2.43689 2.43739 2.63024 1.88040 2.36699 2.81443 2.26203 2.69232 2.70254 2.76525 2.65485 2.06862 2.66717 2.66241 2.06416 2.66778 2.06573 2.06760 2.61072 2.07961 2.83400 2.70915 1.91775 2.17114 2.05481 2.05724 2.06617 2.03296 2.18405 2.08842 2.11670 2.07806 2.07252 2.07643 2.13423 2.10645 2.09989 2.07684 2.06084 2.08861 2.13373 2.11025 2.08564 2.08730 2.28832 2.01596 1.97891 2.03894 2.18482 2.05942 2.15196 1.94510 2.18611 3.13827 3.14095 0.00181 3.13786 -3.14126 0.00082 0.00035 -3.14076 0.00055 -3.14144 -3.14080 0.00040 -0.00033 3.14116 3.14100 -0.00070 3.13556 -0.00553 -0.00577 3.13633 -3.14151 -0.00042 0.00047 3.14156 3.14114 -0.00002 0.00005 -3.14111 -0.00003 3.14153 -3.14153 0.00003 0.00017 -3.14139 3.14132 -0.00024 -3.14147 0.00001 -0.00039 3.14110 -3.13824 -0.00232 0.00346 3.13937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000050 0.005977 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.098381e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 5 5 15 22 15 9 16 8 10 13 9 17 11 12 18 12 19 20 14 21 15 16 1.2896 1.2898 1.3919 0.995 1.2526 1.4889 1.197 1.4246 1.4301 1.4634 1.4049 1.0947 1.4115 1.4089 1.0923 1.4116 1.0932 1.0941 1.3815 1.1005 1.4997 1.4338 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 15 1 1 2 8 8 10 7 7 9 5 5 8 7 7 12 9 9 12 10 10 11 7 7 14 13 13 15 3 3 4 3 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 22 2 9 9 10 13 13 9 17 17 8 11 11 12 18 18 12 19 19 11 20 20 14 21 21 15 16 16 4 14 14 109.8775 124.3969 117.7301 117.873 118.379 116.4829 125.1381 119.6698 121.2669 119.0632 118.7521 118.9787 122.2692 120.6897 120.3111 118.9992 118.0843 119.6677 122.248 120.9079 119.5052 119.5868 131.1021 115.5146 113.3833 116.821 125.1748 118.004 123.3092 111.4471 125.2435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A32 6 16 14 1 -1 179.8826 -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 D36 D37 D38 D39 D40 D41 22 22 1 1 2 2 10 10 13 13 8 8 13 13 8 8 10 10 7 7 17 17 5 5 8 8 7 7 18 18 9 9 19 19 7 7 21 21 13 13 16 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 15 15 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 4 14 8 11 8 11 9 17 9 17 12 18 12 18 14 21 14 21 5 11 5 11 12 19 12 19 11 20 11 20 10 20 10 20 15 16 15 16 3 4 3 -0.0789 180.0236 -179.9227 0.0971 0.0345 -179.9457 0.0301 -179.9809 -179.9387 0.0503 -0.0338 179.9761 179.9321 -0.058 179.6997 -0.3402 -0.2668 179.6933 -179.9962 -0.0167 0.0146 179.9942 179.985 -0.0088 0.0055 -179.9883 0.0234 180.0028 -179.9863 -0.007 -0.0088 -179.9881 179.9848 0.0055 -180.0784 0.0261 -0.0392 180.0653 -179.9691 0.1358 -0.0658 -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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13260 0.85892 0.98315 0.90754 1.00237 1.27999 1.06596 0.20848 0.38874 0.34614 1.13260 0.85892 0.98306 0.90624 1.35761 0.96663 1.02469 0.41909 0.20379 0.32231 1.13231 0.85942 0.95150 0.87907 1.00254 1.24710 1.21553 0.21369 0.48299 0.42501 1.13246 0.85921 0.97439 0.83586 1.28821 1.04035 1.08012 0.43152 0.32077 0.24246 1.15949 0.83052 0.90121 0.55896 1.00721 0.99460 0.98302 0.13499 0.13719 0.25775 1.16037 0.82962 0.94942 0.75220 0.82181 0.87466 1.03914 0.20068 0.19538 0.15449 1.17431 0.81393 0.75748 0.39783 0.91193 0.90713 0.80967 -0.18388 -0.18868 0.14714 1.17435 0.81394 0.75187 0.59630 0.91024 0.93759 0.77964 0.11873 0.21907 0.20822 1.17437 0.81391 0.76841 0.35999 0.85259 0.87779 0.85668 -0.09292 -0.11644 0.15936 1.17440 0.81395 0.75917 0.56126 0.95044 0.90658 0.75476 0.16551 0.09937 0.18747 1.17438 0.81402 0.75691 0.57224 0.97068 0.88626 0.76223 0.15126 0.08426 0.19118 1.17438 0.81410 0.75715 0.52252 0.91525 0.92733 0.78097 -0.06288 0.14270 0.21887 1.17443 0.81383 0.75952 0.61014 0.91802 0.76553 0.90696 0.01795 0.19662 0.16199 1.17426 0.81403 0.75407 0.38977 0.92526 0.85117 0.87339 -0.05480 0.16161 -0.05120 1.17452 0.81386 0.80726 0.18288 0.87320 0.78650 0.83062 0.13912 0.15387 0.11600 1.17450 0.81355 0.77902 0.30113 0.80841 0.83946 0.92930 0.21968 0.18568 0.15576 0.50454 0.19663 0.51292 0.21407 0.50498 0.20359 0.51362 0.23538 0.50233 0.21832 0.46480 0.13871 2.0473 -2.2154 -1.2404 3.2617 -96.6795 -89.7489 -101.5997 13.3812 -6.9163 5.7776 -0.6702 6.2605 -5.5903 13.3812 -6.9163 5.7776 190.4589 0.7989 -0.6816 -0.8146 -15.9224 16.9888 -37.9679 16.2192 15.9154 17.3797 -4307.2805 -703.3659 -596.5083 330.7063 -175.4494 123.3798 179.7415 -138.4346 219.3389 -934.4356 -972.0563 -235.2986 147.1871 -74.6533 32.2222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:12,10,11,13,8,16,7,14,9,15,6,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1,16.1/rA:22O1O1OO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s7;s5s8;s7;s9;s10s11;s7;s13;s3s4s14;s6s14;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281682 0.000000 9.733744 8.574366 0.000000 8.542927 6.979611 2.328309 0.000000 1.289584 1.289846 8.589711 7.292654 0.000000 8.536065 8.190434 3.404331 4.812166 7.692987 0.000000 4.825998 4.193749 4.975123 4.302037 3.802093 3.997184 0.000000 3.643589 2.769240 6.104680 4.969396 2.490580 5.421762 1.424646 0.000000 2.380508 2.382505 7.383378 6.368663 1.488932 6.229618 2.446377 1.404883 0.000000 5.022180 5.021475 5.497207 5.362218 4.288989 3.533313 1.430133 2.451873 2.800060 0.000000 2.774384 3.653132 7.757907 7.135916 2.499100 5.967798 2.864006 2.466435 1.411463 2.453775 0.000000 4.184893 4.803053 6.905334 6.685114 3.783835 4.713248 2.467211 2.826673 2.420943 1.408918 1.411643 0.000000 6.086770 5.032456 3.649630 2.853548 4.943964 3.607131 1.463394 2.455709 3.753810 2.568244 4.324951 3.840431 0.000000 7.385151 6.413779 2.390144 2.446606 6.284293 2.630777 2.590019 3.795525 5.017678 3.197299 5.374446 4.599426 1.381504 0.000000 8.509929 7.232251 1.391868 1.252565 7.325373 3.589072 3.883357 4.866358 6.202576 4.674694 6.738696 6.065216 2.455038 1.499679 0.000000 7.926511 7.319516 2.681969 3.691050 6.965803 1.197015 3.170253 4.568180 5.559019 3.122058 5.554330 4.475276 2.499268 1.433763 2.514733 0.000000 3.955664 2.410157 6.164490 4.647233 2.675663 6.068990 2.201572 1.094709 2.160154 3.457769 3.444026 3.920882 2.671725 4.047238 4.824172 5.081219 0.000000 6.086866 6.094060 5.020043 5.351203 5.381128 2.554299 2.194359 3.448497 3.892201 1.092303 3.433437 2.161099 2.835046 2.961650 4.451662 2.415980 4.375624 0.000000 2.431470 3.977044 8.838777 8.219483 2.697065 6.903433 3.956819 3.445885 2.171331 3.455772 1.093166 2.198764 5.416847 6.459625 7.831463 6.577229 4.326504 4.349268 0.000000 4.846577 5.775068 7.478438 7.527446 4.666898 4.864623 3.454190 3.920777 3.416253 2.168075 2.171406 1.094118 4.730934 5.292257 6.788799 4.892599 5.014992 2.477322 2.535295 0.000000 6.160973 4.724744 3.885716 2.387422 4.922056 4.593290 2.177135 2.588124 3.991700 3.506792 4.858771 4.643842 1.100474 2.079989 2.516424 3.428293 2.326639 3.909269 5.920878 5.619616 0.000000 10.475784 9.167410 0.995044 2.420596 9.291870 4.369547 5.800131 6.832269 8.159043 6.428095 8.627468 7.836741 4.405442 3.260073 1.967032 3.676477 6.766992 5.997761 9.715670 8.445181 4.442928 0.000000 1.1385487 0.2417809 0.1994306 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= 165 165 165 166 166 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 31230 LenC2= 5161 LenP2D= 17587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.30D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -793.584265189546 -793.465962774481 0.118302415065 -793.860819673019 -0.394856898538 -793.828612613670 0.032207059350 -793.906882063870 -0.078269450201 -793.957636942567 -0.050754878696 -793.959903582326 -0.002266639759 -793.961576425423 -0.001672843097 -793.961750098749 -0.000173673326 -793.961773453221 -0.000023354472 -793.961775729358 -0.000002276138 -793.961672974014 0.000102755344 -793.961673107141 -0.000000133127 -793.961673093844 0.000000013297 -793.961673151868 -0.000000058024 -793.961673209741 -0.000000057873 -793.961673212266 -0.000000002524 -793.961673212537 -0.000000000271 -793.961673212565 -0.000000000028 -793.961673212561 0.000000000005 -793.961673213 20 7.914514043099e+02 -3.790963405356e+03 1.238201332669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05484310e-01 -8.71620983e-01 -4.88023666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.087377778 -0.033770870 0.024459168 0.020550841 0.086539761 -0.038055889 0.019289272 -0.007349650 0.021664419 -0.001278695 0.031922022 -0.061256044 0.054887315 -0.042997851 0.010997518 0.001564694 -0.039609669 0.079743440 0.007992712 0.002370219 -0.002385443 -0.005347926 0.009839080 -0.007012058 0.008617973 -0.005767379 0.002288844 0.007151640 -0.008449530 0.005007068 -0.015729340 -0.000099183 0.002052976 -0.000008299 -0.010180108 0.004291238 -0.019870432 0.005081579 -0.015840933 0.018139941 -0.001447347 0.004697864 -0.003294062 -0.020035552 0.036317130 -0.003032311 0.035561412 -0.072093882 -0.000994846 -0.001786254 0.000586930 0.000089119 0.000022379 -0.000485172 0.001574218 0.001684617 -0.001046681 -0.000208184 -0.000956940 0.000078626 0.004882692 0.000874365 0.006074267 -0.007598546 -0.001445101 -0.000083386 0.087377778 0.026843868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -793.987844928809 -793.987885095589 -0.000040166780 -793.987881102555 0.000003993033 -793.987885758054 -0.000004655499 -793.987885866750 -0.000000108696 -793.987885977281 -0.000000110531 -793.987886029061 -0.000000051780 -793.987886030754 -0.000000001693 -793.987886030877 -0.000000000123 -793.987886030890 -0.000000000013 -793.987886030903 -0.000000000013 -793.987886031 11 7.904013358440e+02 -3.754517470198e+03 1.220637553134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 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 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 -18.839548 -18.820372 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0.77473 0.15164 0.11235 0.16467 1.17440 0.81409 0.75636 0.54220 0.91127 0.89361 0.80509 -0.05500 0.16255 0.20194 1.17445 0.81380 0.76066 0.62039 0.91839 0.88856 0.77196 -0.03446 0.19305 0.19496 1.17427 0.81400 0.74805 0.43355 0.92427 0.85605 0.85313 -0.06913 -0.00708 0.12931 1.17461 0.81388 0.80529 0.22221 0.84179 0.83272 0.77262 0.12010 0.12676 0.15237 1.17456 0.81355 0.78390 0.34162 0.79383 0.89889 0.84044 0.22576 0.15057 0.18166 0.50474 0.19929 0.51047 0.22153 0.50509 0.19921 0.51238 0.23604 0.50567 0.21935 0.46972 0.13509 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 O O O O N N C C C C C C C C C C H H H H H H -0.193602 -0.193853 -0.404248 -0.235466 0.023793 -0.016215 0.506767 -0.518974 0.376020 -0.331200 -0.362638 -0.206526 -0.301751 0.143575 0.137661 -0.204781 0.295978 0.268006 0.295700 0.251581 0.274981 0.395192 0.00000 5.55963810e-01 -4.45069659e-01 3.07229935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4131 -1.1313 0.7809 1.9714 -99.7708 -98.5543 -95.8007 17.4374 -12.0400 6.2520 -1.7288 -0.5124 2.2412 17.4374 -12.0400 6.2520 179.6890 38.9555 39.9557 -36.2229 12.4138 27.9999 -9.6289 11.1201 22.1908 16.7444 -4633.9042 -937.8616 -466.2961 451.4509 -459.7722 175.8709 283.5031 -208.5452 273.1953 -1081.7257 -960.5232 -252.8454 194.8582 -123.2659 67.8806 0 -793.987886 5.546E-9 8.542E-5 -1.2853491,-0.3809515,1.6663006,12.9643004,-8.9514647,4.6482062 C01 [X(C10H6N2O4)] 0.5559638 -0.4450697 0.3072299 @ 0.000161184 0.000062589 -0.000079119 -0.000056938 -0.000173170 0.000063180 -0.000007280 0.000002378 -0.000070028 0.000055366 -0.000104539 -0.000039106 -0.000266619 0.000226520 -0.000033923 -0.000068523 0.000098710 -0.000092786 0.000108833 0.000032400 0.000078050 -0.000007942 0.000044723 -0.000081283 0.000124795 -0.000129309 0.000058450 -0.000034279 0.000028772 0.000015519 -0.000047538 0.000044314 0.000007856 0.000054195 -0.000039394 -0.000016388 0.000008056 -0.000113889 -0.000053325 -0.000070847 -0.000174921 -0.000121350 -0.000055658 0.000181738 0.000213149 0.000064153 0.000018222 0.000097142 -0.000009330 -0.000008171 0.000019497 0.000019156 -0.000012931 0.000008948 0.000010434 0.000001418 -0.000009543 0.000008285 -0.000003897 0.000008131 -0.000014328 0.000028370 0.000037754 0.000024824 -0.000009934 -0.000010826 212.11799999999988 AuxInfo=1/0/N:12,10,11,13,8,16,7,14,9,15,6,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1,16.1/rA:22O1O1OO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s7;s5s8;s7;s9;s10s11;s7;s13;s3s4s14;s6s14;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000223664 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H6N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:12,10,11,13,8,16,7,14,9,15,6,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1,16.1/rA:22O1O1OO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s7;s5s8;s7;s9;s10s11;s7;s13;s3s4s14;s6s14;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2192.inp" -scrdir="/scratch/" chk=000223664-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 000223664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 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 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 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 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| 0.000251 0.000086 0.015304 0.004426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.185338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.4906723768 172 408 172 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 22 22 22 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 0 212.11799999999988 AuxInfo=1/0/N:12,10,11,13,8,16,7,14,9,15,6,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1,16.1/rA:22O1O1OO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s7;s5s8;s7;s9;s10s11;s7;s13;s3s4s14;s6s14;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281682 0.000000 9.733744 8.574366 0.000000 8.542928 6.979612 2.328309 0.000000 1.289584 1.289846 8.589711 7.292654 0.000000 8.536066 8.190435 3.404331 4.812167 7.692986 0.000000 4.825999 4.193749 4.975123 4.302037 3.802093 3.997185 0.000000 3.643589 2.769240 6.104680 4.969396 2.490579 5.421763 1.424646 0.000000 2.380509 2.382505 7.383377 6.368663 1.488932 6.229617 2.446377 1.404883 0.000000 5.022181 5.021474 5.497206 5.362218 4.288988 3.533313 1.430132 2.451873 2.800060 0.000000 2.774385 3.653132 7.757907 7.135916 2.499100 5.967798 2.864006 2.466435 1.411462 2.453775 0.000000 4.184894 4.803054 6.905334 6.685114 3.783836 4.713248 2.467211 2.826674 2.420943 1.408918 1.411643 0.000000 6.086771 5.032456 3.649630 2.853548 4.943964 3.607132 1.463395 2.455709 3.753810 2.568244 4.324951 3.840431 0.000000 7.385152 6.413779 2.390144 2.446606 6.284293 2.630777 2.590019 3.795526 5.017677 3.197299 5.374446 4.599426 1.381503 0.000000 8.509929 7.232251 1.391868 1.252565 7.325372 3.589072 3.883356 4.866357 6.202575 4.674694 6.738695 6.065215 2.455037 1.499678 0.000000 7.926512 7.319516 2.681969 3.691050 6.965803 1.197015 3.170253 4.568181 5.559018 3.122058 5.554330 4.475276 2.499269 1.433763 2.514732 0.000000 3.955664 2.410157 6.164490 4.647233 2.675663 6.068990 2.201572 1.094708 2.160154 3.457769 3.444025 3.920882 2.671725 4.047238 4.824172 5.081219 0.000000 6.086866 6.094060 5.020043 5.351203 5.381128 2.554299 2.194359 3.448498 3.892201 1.092303 3.433436 2.161099 2.835046 2.961650 4.451662 2.415981 4.375624 0.000000 2.431470 3.977044 8.838777 8.219484 2.697064 6.903433 3.956819 3.445886 2.171331 3.455772 1.093167 2.198765 5.416848 6.459625 7.831463 6.577230 4.326504 4.349268 0.000000 4.846578 5.775068 7.478438 7.527446 4.666897 4.864623 3.454190 3.920778 3.416252 2.168075 2.171405 1.094117 4.730934 5.292257 6.788799 4.892599 5.014992 2.477321 2.535295 0.000000 6.160973 4.724744 3.885716 2.387422 4.922056 4.593291 2.177136 2.588124 3.991700 3.506792 4.858772 4.643842 1.100474 2.079990 2.516424 3.428293 2.326640 3.909269 5.920878 5.619617 0.000000 10.475784 9.167410 0.995044 2.420596 9.291870 4.369547 5.800131 6.832269 8.159042 6.428095 8.627467 7.836740 4.405442 3.260073 1.967032 3.676477 6.766992 5.997761 9.715670 8.445181 4.442927 0.000000 C10H6N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:12,10,11,13,8,16,7,14,9,15,6,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,14.1,15.1,16.1/rA:22O1O1OO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s1s2;;;s7;s5s8;s7;s9;s10s11;s7;s13;s3s4s14;s6s14;s8;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1385486 0.2417809 0.1994306 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= 5886 NPrTT= 31230 LenC2= 5161 LenP2D= 17587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.30D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -793.596187342744 -793.582247590056 0.013939752688 -790.425114546292 3.157133043764 -793.607798393033 -3.182683846741 -793.879763969496 -0.271965576464 -793.659824406060 0.219939563436 -793.890967976108 -0.231143570048 -793.931603634615 -0.040635658507 -793.982342006693 -0.050738372078 -793.987318821259 -0.004976814566 -793.987795968590 -0.000477147331 -793.987866423441 -0.000070454851 -793.987874831505 -0.000008408064 -793.987883247034 -0.000008415529 -793.987842255055 0.000040991979 -793.987886523773 -0.000044268719 -793.987888762847 -0.000002239074 -793.987889209999 -0.000000447151 -793.987889266940 -0.000000056941 -793.987889287240 -0.000000020300 -793.987889288461 -0.000000001220 -793.987889288662 -0.000000000201 -793.987889288740 -0.000000000078 -793.987889288735 0.000000000004 -793.987889289 24 7.904013243315e+02 -3.754517214685e+03 1.220637328688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280429. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.41D-15 1.45D-09 XBig12= 8.91D+02 2.23D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.41D-15 1.45D-09 XBig12= 4.72D+02 5.30D+00. 66 vectors produced by pass 2 Test12= 9.41D-15 1.45D-09 XBig12= 2.01D+00 1.99D-01. 66 vectors produced by pass 3 Test12= 9.41D-15 1.45D-09 XBig12= 3.49D-03 6.81D-03. 63 vectors produced by pass 4 Test12= 9.41D-15 1.45D-09 XBig12= 7.54D-07 1.27D-04. 19 vectors produced by pass 5 Test12= 9.41D-15 1.45D-09 XBig12= 9.03D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 9.41D-15 1.45D-09 XBig12= 1.61D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 348 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.709 -0.750 156.128 -0.039 0.022 51.370 517.145 -1.997 407.619 -0.139 0.173 75.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932.100S Sun Dec 3 07:31:37 2017 -18.83955 -18.82037 -18.82027 -18.79432 -14.23091 -14.04266 -10.07194 -10.00147 -9.99209 -9.97847 -9.97777 -9.97744 -9.96721 -9.96645 -9.96109 -9.95902 -1.13006 -1.04699 -0.97519 -0.96673 -0.86464 -0.84724 -0.79792 -0.76197 -0.74050 -0.66880 -0.66128 -0.60149 -0.59720 -0.56730 -0.53073 -0.50614 -0.48859 -0.48434 -0.48106 -0.45677 -0.44206 -0.43983 -0.43320 -0.43099 -0.40529 -0.38908 -0.37902 -0.36727 -0.35945 -0.35639 -0.32720 -0.32228 -0.31578 -0.30233 -0.28874 -0.28387 -0.27574 -0.26416 -0.25816 -0.25797 -0.16010 -0.15038 -0.08057 -0.06548 -0.04937 -0.04386 0.01565 0.03350 0.04793 0.07157 0.07648 0.08713 0.09330 0.10875 0.11405 0.12593 0.13882 0.14998 0.16520 0.16906 0.18894 0.20511 0.20733 0.21191 0.21847 0.23929 0.23958 0.25906 0.27076 0.27530 0.27900 0.28360 0.29308 0.31326 0.31348 0.32289 0.33298 0.34174 0.34441 0.34797 0.35451 0.36733 0.37166 0.37591 0.39369 0.40423 0.41105 0.41711 0.43399 0.45803 0.46279 0.48784 0.50109 0.51968 0.52139 0.52942 0.53376 0.54940 0.57399 0.58440 0.58734 0.59434 0.60812 0.62938 0.64310 0.65303 0.65727 0.66696 0.69073 0.71806 0.73782 0.74920 0.78098 0.78228 0.80515 0.80822 0.82591 0.83659 0.89594 0.89840 0.94450 0.95353 0.97523 1.01132 1.02456 1.03909 1.08132 1.08598 1.11323 1.16409 1.25584 1.27195 1.34475 1.35786 1.35890 1.42312 1.52906 1.55123 1.69315 1.72879 22.20648 22.40961 22.47195 22.50789 22.54453 22.59050 22.62737 22.66117 22.71016 22.72974 31.32184 31.47325 41.42871 41.43165 41.51055 41.53500 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 O O O O N N C C C C C C C C C C H H H H H H -0.193595 -0.193856 -0.404250 -0.235460 0.023793 -0.016197 0.506916 -0.518938 0.375967 -0.331387 -0.362555 -0.206558 -0.301583 0.143504 0.137671 -0.204829 0.295954 0.268023 0.295675 0.251593 0.274924 0.395188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N C C C C C C C C C C -0.193595 -0.193856 -0.009062 -0.235460 0.023793 -0.016197 0.506916 -0.222983 0.375967 -0.063364 -0.066880 0.045035 -0.026659 0.143504 0.137671 -0.204829 0.00000 -6.05629065e-01 4.84577594e-01 -8.02153706e-03 2.51708544e+02 -7.49707995e-01 1.56128317e+02 -3.86104494e-02 2.17902760e-02 5.13697522e+01 -2.0746 -0.0004 0.0005 0.0006 3.4037 4.8223 30.7202 49.6974 64.0610 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 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