Gaussian 09 GINC-KIMIK2030 CBGUSER 000259819 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.0938 0 1 AuxInfo=1/0/N:12,11,9,8,10,6,7,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3s4;s3s5;s3;s6;s4s7;s8;s9s11;s8;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32242.inp" -scrdir="/scratch/" chk=000259819.chk nprocshared=4 mem=7GB #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 000259819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 6 7 8 8 9 9 10 11 11 12 5 5 6 7 8 6 10 7 9 10 11 13 12 15 14 12 16 17 1.2179 1.2266 1.4279 1.4133 1.3886 1.3875 1.3617 1.4353 1.4177 1.4279 1.3774 1.103 1.3758 1.0932 1.0858 1.425 1.0925 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 6 1 1 2 3 3 4 3 3 5 3 3 11 6 6 12 4 4 7 8 8 12 9 9 11 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 10 2 7 7 4 9 9 5 10 10 11 13 13 12 15 15 7 14 14 12 16 16 11 17 17 106.3993 122.4118 131.189 106.8593 125.031 117.5015 117.4676 109.8581 118.5392 131.6028 125.3711 105.9148 128.7141 117.7742 117.6043 124.6215 118.9129 118.1037 122.9834 110.9686 123.2779 125.7535 121.3349 119.5753 119.0897 121.0269 120.4214 118.5517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 10 10 6 6 1 1 2 2 3 3 4 4 3 3 5 5 3 3 13 13 6 6 15 15 8 8 16 16 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 6 6 10 10 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 9 4 9 5 10 5 10 11 13 11 13 3 9 7 14 3 10 3 10 12 15 12 15 4 14 4 14 12 16 12 16 11 17 11 17 9 17 9 17 0.0003 179.9988 -179.9939 0.0047 179.9955 0.0004 -0.0111 179.9939 -0.0037 179.9981 -179.9962 0.0055 -0.0009 -179.9992 0.0012 179.9995 -179.9893 0.0046 0.0093 -179.9968 -0.0024 179.9978 179.9958 -0.004 -0.001 -179.9993 -179.9959 0.0059 0.0005 -179.9995 179.9986 -0.0013 -0.0006 -179.9995 179.9992 0.0003 0.0017 -179.9994 -179.9984 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3222 LenP2D= 11801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.56D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01225 0.01483 0.01567 0.01644 0.01708 0.01835 0.01902 0.01949 0.01990 0.02086 0.02142 0.02176 0.02240 0.10023 0.14878 0.15777 0.16000 0.16003 0.16081 0.19376 0.21602 0.22206 0.22996 0.24575 0.24669 0.25022 0.28294 0.32106 0.33681 0.34446 0.34513 0.34533 0.35327 0.35531 0.37661 0.41303 0.41606 0.42101 0.43360 0.45792 0.47346 0.48454 0.52325 0.55099 0.94523 RFO step: Lambda=-1.22073627D-06. 1 2 0.00076216 0.00000040 0.00000060 0.00000051 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 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 2.44998 2.47284 2.71009 2.66394 2.62556 2.60363 2.58925 2.68195 2.67283 2.67626 2.62948 2.05941 2.64560 2.06402 2.05447 2.70287 2.06488 2.06703 1.83753 2.12899 2.31667 1.84500 2.16402 2.05106 2.06811 1.93857 2.07595 2.26866 2.17770 1.85904 2.24645 2.06737 2.03049 2.18533 2.08109 2.06003 2.14207 1.94464 2.13764 2.20090 2.11380 2.06354 2.10584 2.09918 2.09526 2.08874 -0.00002 -3.14159 3.14157 0.00000 -3.14157 0.00000 0.00003 3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00004 -3.14158 -0.00004 3.14158 3.14119 -0.00037 0.00033 -3.14123 0.00000 3.14158 -3.14157 0.00002 0.00003 3.14159 3.14159 -0.00003 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00034 -0.00008 -0.00010 0.00014 0.00003 0.00000 -0.00040 0.00042 -0.00004 0.00005 0.00010 -0.00012 0.00008 0.00001 0.00003 0.00012 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00011 -0.00008 0.00019 0.00004 0.00005 -0.00010 0.00026 -0.00014 -0.00012 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00016 -0.00001 -0.00014 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00002 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 0.00004 0.00004 -0.00004 -0.00004 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 -0.00025 -0.00030 -0.00003 -0.00009 0.00006 -0.00008 0.00009 0.00081 0.00005 -0.00021 0.00003 -0.00012 0.00008 0.00000 0.00004 0.00019 -0.00001 0.00002 -0.00011 0.00002 0.00010 -0.00001 0.00024 -0.00013 -0.00012 0.00005 0.00000 -0.00005 -0.00012 0.00017 -0.00005 0.00004 -0.00011 0.00007 0.00003 -0.00007 0.00003 -0.00010 0.00004 0.00006 -0.00004 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00031 0.00029 -0.00028 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00051 -0.00022 -0.00026 0.00048 -0.00002 0.00015 -0.00094 0.00019 -0.00014 0.00043 0.00010 -0.00015 -0.00006 0.00002 0.00005 0.00008 -0.00006 0.00003 0.00018 0.00004 -0.00022 -0.00008 -0.00066 -0.00008 0.00075 0.00001 0.00013 -0.00014 0.00108 -0.00068 -0.00039 -0.00006 0.00003 0.00003 -0.00008 0.00010 -0.00002 0.00057 0.00017 -0.00074 -0.00008 0.00033 -0.00026 0.00005 0.00000 -0.00005 0.00006 0.00001 0.00004 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00007 -0.00002 0.00006 0.00002 0.00008 0.00007 -0.00005 -0.00007 0.00001 0.00002 -0.00005 -0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00075 -0.00051 -0.00029 0.00038 0.00004 0.00008 -0.00085 0.00100 -0.00009 0.00022 0.00012 -0.00027 0.00002 0.00002 0.00009 0.00027 -0.00007 0.00004 0.00007 0.00005 -0.00013 -0.00009 -0.00042 -0.00021 0.00063 0.00006 0.00012 -0.00019 0.00096 -0.00051 -0.00044 -0.00002 -0.00008 0.00010 -0.00005 0.00003 0.00001 0.00047 0.00021 -0.00069 -0.00012 0.00034 -0.00022 0.00001 0.00003 -0.00004 0.00005 0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00008 -0.00003 0.00007 0.00002 0.00039 0.00036 -0.00033 -0.00036 0.00001 0.00002 -0.00005 -0.00004 -0.00004 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 2.44923 2.47233 2.70980 2.66432 2.62560 2.60371 2.58840 2.68296 2.67274 2.67648 2.62960 2.05914 2.64562 2.06404 2.05455 2.70314 2.06481 2.06707 1.83760 2.12904 2.31654 1.84490 2.16360 2.05085 2.06873 1.93863 2.07608 2.26848 2.17865 1.85852 2.24601 2.06735 2.03041 2.18543 2.08104 2.06006 2.14209 1.94512 2.13786 2.20021 2.11368 2.06389 2.10562 2.09919 2.09529 2.08870 0.00003 -3.14158 -3.14157 0.00000 3.14159 -0.00001 0.00001 -3.14159 0.00000 -3.14159 3.14158 -0.00001 -0.00004 3.14158 0.00003 -3.14158 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14158 3.14157 -0.00002 -0.00001 -3.14159 3.14157 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000420 0.000095 0.005348 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.001776e-06 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 3 3 4 4 5 6 7 8 8 9 9 10 11 11 12 5 5 6 7 8 6 10 7 9 10 11 13 12 15 14 12 16 17 1.2965 1.3086 1.4341 1.4097 1.3894 1.3778 1.3702 1.4192 1.4144 1.4162 1.3915 1.0898 1.4 1.0922 1.0872 1.4303 1.0927 1.0938 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 7 6 1 1 2 3 3 4 3 3 5 3 3 11 6 6 12 4 4 7 8 8 12 9 9 11 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 10 2 7 7 4 9 9 5 10 10 11 13 13 12 15 15 7 14 14 12 16 16 11 17 17 105.2827 121.9822 132.7352 105.7104 123.9891 117.5172 118.4937 111.072 118.9432 129.9848 124.7729 106.515 128.7121 118.4514 116.3384 125.2103 119.2374 118.0308 122.7317 111.4199 122.478 126.1021 121.1117 118.2324 120.6559 120.2741 120.0498 119.6761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 7 7 8 8 6 6 8 8 6 6 7 7 10 10 6 6 1 1 2 2 3 3 4 4 3 3 5 5 3 3 13 13 6 6 15 15 8 8 16 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 6 6 10 10 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 9 4 9 5 10 5 10 11 13 11 13 3 9 7 14 3 10 3 10 12 15 12 15 4 14 4 14 12 16 12 16 11 17 11 17 9 17 9 -0.0012 -180.0 -180.0014 -0.0001 180.0014 -0.0002 0.0016 -180.0 0.0004 -179.9997 180.0002 0.0001 0.0021 180.0007 -0.0023 -180.0005 179.9767 -0.0212 0.0189 -179.9791 -0.0002 -180.0004 180.0013 0.0011 0.0016 -180.0002 179.9998 -0.002 -0.0003 -180.0001 179.9998 0.0 0.0002 -180.0 180.0005 0.0003 0.0 180.0003 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.0938 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0.00076 -0.99079 -0.26420 0.00002 -0.78247 -0.00019 1.19239 0.48942 -1.44945 0.25928 -0.00033 -0.55516 -0.87797 -1.29698 -0.19197 1.16901 -0.00016 3.20923 0.00015 0.85202 -0.61169 0.00132 0.25807 0.00010 0.10886 0.44777 0.44694 0.66796 -0.70406 0.27000 0.40245 0.63310 -0.46872 0.16371 -0.06043 -1.01547 3.30235 -0.51900 0.79366 0.51599 2.29196 -0.87804 2.49483 -0.15499 0.04750 -0.21385 -0.10843 -0.00276 0.00798 -0.10097 -0.02151 -0.02713 -0.06636 0.01531 -0.02277 -0.07471 -0.00598 -0.02793 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13260 0.85893 0.98242 0.90690 1.02301 1.26206 1.06609 0.22681 0.36310 0.35648 1.13257 0.85897 0.97739 0.90777 1.36630 0.92015 1.07331 0.43527 0.16931 0.37752 1.15925 0.83093 0.84099 0.70773 0.99108 1.01712 1.07301 0.12176 0.11528 0.39907 1.15983 0.83024 0.89096 0.77786 0.93224 1.09396 0.87697 -0.05956 0.26414 0.29998 1.15945 0.83058 0.89904 0.53674 1.00617 0.98697 1.00754 0.14554 0.08569 0.29083 1.17444 0.81407 0.78207 0.28484 0.91834 0.79053 0.83923 -0.11781 0.10040 0.20763 1.17421 0.81427 0.75909 0.25014 0.75308 0.88818 0.96031 -0.08539 -0.05028 0.23452 1.17437 0.81417 0.76504 0.47783 0.96816 0.84033 0.78467 0.05856 0.11046 0.20387 1.17434 0.81413 0.75581 0.52461 0.91100 0.95984 0.76523 0.09379 0.05335 0.21608 1.17441 0.81413 0.77217 0.51629 0.90826 0.91435 0.76702 0.12552 0.16075 0.20500 1.17434 0.81416 0.75200 0.53715 0.91371 0.94950 0.77172 -0.03701 0.10372 0.23829 1.17439 0.81417 0.75928 0.50493 0.95187 0.91697 0.74985 0.13125 -0.07586 0.23578 0.49676 0.19078 0.50869 0.20151 0.50782 0.22383 0.51160 0.24619 0.51388 0.23496 -5.0522 1.4457 0.0000 5.2549 -69.9717 -70.4656 -69.3970 -8.2145 0.0008 -0.0004 -0.0270 -0.5208 0.5478 -8.2145 0.0008 -0.0004 -83.2795 20.1669 0.0078 -5.1525 -9.3435 -0.0007 10.8768 -0.6431 0.0035 -0.0026 -1642.4328 -729.7078 -68.7665 -10.6888 -0.0158 -51.8162 -0.0168 -0.0343 -0.0154 -360.9405 -290.6736 -138.4604 -0.0049 -0.0117 11.9158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,9,8,10,6,7,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3s4;s3s5;s3;s6;s4s7;s8;s9s11;s8;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.300010 0.000000 3.645625 2.847495 0.000000 4.236358 4.622834 2.318579 0.000000 1.296475 1.308571 2.506696 3.679948 0.000000 4.557379 4.225709 1.434116 1.377783 3.639147 0.000000 2.322771 2.344896 1.409695 2.302250 1.419229 2.260460 0.000000 4.448102 2.889382 1.389388 3.629914 3.165306 2.469375 2.564354 0.000000 5.919293 5.278433 2.453671 2.530470 4.907740 1.414403 3.598394 2.855118 0.000000 2.904276 3.696743 2.264497 1.370173 2.556156 2.190434 1.416216 3.639647 3.582774 0.000000 5.805603 4.257563 2.389275 4.173361 4.536799 2.811893 3.762438 1.391460 2.454525 4.580447 0.000000 6.437431 5.287548 2.792429 3.753355 5.263206 2.427928 4.172815 2.457359 1.399989 4.566461 1.430297 0.000000 4.189047 2.204058 2.112253 4.429109 2.906805 3.426318 2.830142 1.089793 3.942527 4.139038 2.207365 3.476262 0.000000 2.805155 4.232222 3.318454 2.158497 2.953298 3.232360 2.236527 4.669749 4.588944 1.087177 5.661457 5.636884 5.063178 0.000000 6.695983 6.281975 3.434801 2.814525 5.790794 2.155344 4.414756 3.946819 1.092232 4.089366 3.463066 2.192384 5.033314 4.972838 0.000000 6.552590 4.737425 3.373038 5.264045 5.258403 3.904564 4.680452 2.137429 3.445554 5.613634 1.092687 2.198515 2.537736 6.684631 4.375381 0.000000 7.530429 6.314634 3.885984 4.677716 6.348602 3.423277 5.265197 3.439081 2.165656 5.600055 2.188915 1.093823 4.381602 6.655062 2.538455 2.529006 0.000000 1.9654323 0.7788597 0.5578109 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= 128 128 128 129 129 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3221 LenP2D= 11780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.59D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 129 129 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -583.317526620494 -583.157400934579 0.160125685915 -583.498925542870 -0.341524608291 -583.342293371331 0.156632171539 -583.588178687828 -0.245885316497 -583.612396233917 -0.024217546089 -583.614888655660 -0.002492421742 -583.615331239784 -0.000442584125 -583.615361887507 -0.000030647722 -583.615366704098 -0.000004816591 -583.615447109399 -0.000080405301 -583.615447034717 0.000000074682 -583.615447221320 -0.000000186603 -583.615447214129 0.000000007191 -583.615447266340 -0.000000052211 -583.615447268431 -0.000000002091 -583.615447268524 -0.000000000093 -583.615447268546 -0.000000000022 -583.615447268542 0.000000000004 -583.615447269 19 5.816437070280e+02 -2.685253203021e+03 8.586164645290e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98767404e+00 5.68771027e-01 -4.95200288e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.087459260 -0.052159886 -0.000006326 -0.010520276 0.101780246 0.000009809 0.011143275 0.005190840 0.000009025 -0.014492171 -0.001633236 -0.000003706 -0.070720450 -0.042738550 -0.000002806 0.011385792 -0.007475208 0.000002252 -0.011091888 -0.018283200 -0.000005138 0.010941366 0.007833445 -0.000003246 0.007803684 -0.021540577 -0.000001814 0.002911821 0.017062639 0.000002103 -0.009596793 0.007068255 -0.000000676 -0.011933328 0.014512870 0.000001123 -0.005000039 -0.008379454 -0.000000019 0.000065186 -0.001697891 -0.000001051 0.000623437 0.000300917 0.000000722 0.002162510 0.000955009 0.000000094 -0.001141387 -0.000796221 -0.000000347 0.101780246 0.024366902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -583.630624550005 -583.630896425580 -0.000271875575 -583.630899347523 -0.000002921944 -583.630899142135 0.000000205388 -583.630998648433 -0.000099506298 -583.630998532136 0.000000116297 -583.630998545020 -0.000000012884 -583.630998743700 -0.000000198680 -583.630998802761 -0.000000059061 -583.630998804687 -0.000000001926 -583.630998804882 -0.000000000196 -583.630998804891 -0.000000000008 -583.630998804912 -0.000000000021 -583.630998805 13 5.811399008614e+02 -2.673500095030e+03 8.531292236807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 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 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 -18.798597 -18.798158 -14.218557 -14.125143 -14.027222 -10.010282 -10.009163 -9.987012 -9.969518 -9.956756 -9.955090 -9.953395 -1.108428 -0.993283 -0.950591 -0.875552 -0.807350 -0.753869 -0.729871 -0.669345 -0.623490 -0.598601 -0.573361 -0.504219 -0.490975 -0.483334 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3.947253 3.092761 4.201245 4.920449 5.334228 57.405192 57.408285 57.404081 57.400378 57.393363 57.396623 57.385733 80.067080 80.073132 80.067990 105.851846 105.837989 5.811399008614D+02 PT509.900S 2018-02-20T15:50:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C H H H H H -0.178407 -0.218562 -0.256220 -0.066626 0.051442 0.206256 0.301859 -0.197460 -0.268177 -0.357893 -0.217568 -0.162631 0.312460 0.289798 0.268358 0.242208 0.251162 0.00000 -10.01028 -10.00916 -9.98701 -9.96952 -9.95676 -9.95509 -9.95340 -1.10843 -0.99328 -0.95059 -0.87555 -0.80735 -0.75387 -0.72987 -0.66935 -0.62349 -0.59860 -0.57336 -0.50422 -0.49097 -0.48333 -0.47748 -0.46666 -0.44496 -0.43800 -0.43748 -0.40959 -0.37940 -0.36800 -0.34256 -0.32501 -0.26740 -0.26359 -0.26270 -0.25078 -0.23997 -0.23284 -0.13825 -0.10114 -0.06122 -0.00192 0.04589 0.05599 0.06602 0.08793 0.09473 0.10205 0.10937 0.12788 0.13269 0.14875 0.17584 0.18244 0.20264 0.21490 0.22394 0.23665 0.25361 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13277 0.85881 0.99187 0.93311 0.98227 1.23577 1.06385 0.25066 0.38196 0.37837 1.13275 0.85885 0.98739 0.93322 1.35869 0.85727 1.07265 0.45821 0.18940 0.39976 1.15925 0.83094 0.84076 0.70731 0.98946 1.01644 1.07541 0.11842 0.11670 0.39919 1.15985 0.83020 0.89379 0.78363 0.93288 1.09008 0.87422 -0.05234 0.25486 0.29767 1.15960 0.83054 0.89005 0.62888 0.98064 0.96030 0.98809 0.13501 0.08268 0.31093 1.17444 0.81405 0.78349 0.27664 0.92065 0.79465 0.83685 -0.11813 0.09563 0.20774 1.17420 0.81428 0.76135 0.22357 0.75903 0.89491 0.95530 -0.10671 -0.05857 0.22242 1.17439 0.81417 0.76792 0.47606 0.96708 0.84165 0.77850 0.06503 0.11305 0.20413 1.17436 0.81414 0.75605 0.53251 0.91077 0.95407 0.76037 0.09038 0.05645 0.21858 1.17441 0.81412 0.77275 0.51784 0.90756 0.91655 0.76571 0.12760 0.16139 0.20183 1.17436 0.81418 0.75244 0.54264 0.90625 0.94906 0.76945 -0.03561 0.09882 0.24027 1.17442 0.81418 0.75989 0.51846 0.95052 0.90862 0.74161 0.12922 -0.06779 0.23708 0.50146 0.18056 0.50732 0.19905 0.50796 0.22281 0.51088 0.24541 0.51276 0.23538 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C H H H H H -0.209444 -0.248203 -0.253875 -0.064849 0.033255 0.213983 0.360204 -0.201972 -0.267683 -0.359763 -0.211856 -0.166213 0.317978 0.293629 0.269232 0.243717 0.251861 0.00000 -2.23177171e+00 4.65965447e-01 -4.33225697e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6726 1.1844 -0.0011 5.7949 -71.3398 -70.2047 -69.6295 -8.7812 -0.0033 -0.0014 -0.9485 0.1866 0.7619 -8.7812 -0.0033 -0.0014 -91.1363 18.6613 0.0054 -6.6471 -10.5990 -0.0111 10.1015 -1.1891 0.0002 -0.0024 -1671.7023 -734.1712 -69.0171 -12.5124 -0.0791 -52.0129 -0.0265 -0.0508 -0.0209 -367.6892 -295.8951 -140.1014 -0.0118 -0.0232 12.0785 0 -583.6309988 4.586E-9 1.512E-4 -0.7051832,0.1387372,0.5664459,-6.5286139,-0.0024649,-0.0010243 C01 [X(C7H5N3O2)] -2.2317717 0.4659654 -0.0004332 @ -0.000290709 0.000185853 -0.000035056 0.000126328 -0.000065892 -0.000033263 -0.000228046 -0.000166041 -0.000003981 0.000351965 0.000010363 0.000006388 0.000536158 0.000086337 0.000095927 0.000093163 0.000161001 -0.000003993 -0.000071569 -0.000082685 -0.000019659 0.000133372 0.000097452 -0.000000098 0.000079546 -0.000135698 0.000000241 -0.000587929 -0.000103853 -0.000008131 -0.000002985 0.000164110 0.000000064 -0.000098936 -0.000025568 -0.000000004 -0.000066505 -0.000106224 0.000000486 0.000066342 0.000028132 0.000000691 -0.000003195 -0.000006062 0.000000335 -0.000018735 -0.000035286 0.000000039 -0.000018264 -0.000005939 0.000000016 158.0938 AuxInfo=1/0/N:12,11,9,8,10,6,7,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3s4;s3s5;s3;s6;s4s7;s8;s9s11;s8;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000259819 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:12,11,9,8,10,6,7,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3s4;s3s5;s3;s6;s4s7;s8;s9s11;s8;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3692.inp" -scrdir="/scratch/" chk=000259819-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 000259819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000596 0.000153 0.004986 0.001020 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.221673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.5999485492 130 308 130 42 42 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,9,8,10,6,7,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3s4;s3s5;s3;s6;s4s7;s8;s9s11;s8;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.300010 0.000000 3.645625 2.847495 0.000000 4.236358 4.622835 2.318578 0.000000 1.296475 1.308572 2.506697 3.679948 0.000000 4.557379 4.225709 1.434116 1.377782 3.639146 0.000000 2.322772 2.344896 1.409695 2.302250 1.419229 2.260459 0.000000 4.448102 2.889382 1.389389 3.629915 3.165307 2.469375 2.564354 0.000000 5.919293 5.278434 2.453672 2.530470 4.907740 1.414403 3.598394 2.855119 0.000000 2.904276 3.696743 2.264497 1.370174 2.556156 2.190434 1.416216 3.639647 3.582774 0.000000 5.805602 4.257564 2.389275 4.173361 4.536800 2.811893 3.762437 1.391459 2.454526 4.580447 0.000000 6.437431 5.287548 2.792430 3.753355 5.263206 2.427928 4.172815 2.457360 1.399990 4.566461 1.430297 0.000000 4.189047 2.204059 2.112253 4.429109 2.906805 3.426318 2.830142 1.089793 3.942528 4.139038 2.207365 3.476262 0.000000 2.805156 4.232222 3.318454 2.158496 2.953298 3.232359 2.236528 4.669750 4.588944 1.087176 5.661458 5.636884 5.063178 0.000000 6.695983 6.281975 3.434801 2.814525 5.790794 2.155344 4.414756 3.946819 1.092232 4.089367 3.463066 2.192384 5.033314 4.972838 0.000000 6.552590 4.737426 3.373039 5.264045 5.258404 3.904565 4.680452 2.137429 3.445555 5.613635 1.092687 2.198515 2.537736 6.684631 4.375381 0.000000 7.530429 6.314634 3.885984 4.677716 6.348602 3.423278 5.265196 3.439081 2.165656 5.600055 2.188915 1.093823 4.381602 6.655061 2.538455 2.529006 0.000000 C7H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,9,8,10,6,7,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3s4;s3s5;s3;s6;s4s7;s8;s9s11;s8;s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;; 1.9654321 0.7788597 0.5578109 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= 3403 NPrTT= 18033 LenC2= 3221 LenP2D= 11780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.59D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 129 129 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -583.317856646090 -583.394947305936 -0.077090659846 -583.431771800704 -0.036824494768 -582.135116134559 1.296655666145 -583.471551765432 -1.336435630873 -583.590113022199 -0.118561256767 -583.595704045113 -0.005591022914 -583.602846922259 -0.007142877146 -583.624561372240 -0.021714449982 -583.630729973826 -0.006168601585 -583.630883486861 -0.000153513035 -583.630888799212 -0.000005312351 -583.631008975539 -0.000120176328 -583.631008645770 0.000000329770 -583.631008958072 -0.000000312302 -583.631009076375 -0.000000118303 -583.631009192616 -0.000000116241 -583.631009193148 -0.000000000531 -583.631009193353 -0.000000000205 -583.631009193384 -0.000000000032 -583.631009193390 -0.000000000006 -583.631009193 21 5.811398485618e+02 -2.673499982911e+03 8.531291766071e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.84D-15 1.85D-09 XBig12= 7.97D+02 2.36D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.84D-15 1.85D-09 XBig12= 3.36D+02 4.57D+00. 51 vectors produced by pass 2 Test12= 6.84D-15 1.85D-09 XBig12= 1.49D+00 1.26D-01. 51 vectors produced by pass 3 Test12= 6.84D-15 1.85D-09 XBig12= 2.29D-03 5.90D-03. 45 vectors produced by pass 4 Test12= 6.84D-15 1.85D-09 XBig12= 4.71D-07 1.01D-04. 14 vectors produced by pass 5 Test12= 6.84D-15 1.85D-09 XBig12= 3.41D-11 1.44D-06. 2 vectors produced by pass 6 Test12= 6.84D-15 1.85D-09 XBig12= 5.04D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 265 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.089 7.947 117.759 -0.009 0.005 38.636 437.415 23.933 318.236 -0.028 0.016 56.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT487.600S 2018-02-20T15:52:43.000+01:00 -18.79860 -18.79816 -14.21856 -14.12515 -14.02722 -10.01028 -10.00916 -9.98701 -9.96952 -9.95676 -9.95509 -9.95340 -1.10843 -0.99328 -0.95059 -0.87555 -0.80735 -0.75387 -0.72987 -0.66934 -0.62349 -0.59860 -0.57336 -0.50422 -0.49097 -0.48333 -0.47748 -0.46666 -0.44496 -0.43800 -0.43748 -0.40959 -0.37940 -0.36800 -0.34256 -0.32501 -0.26740 -0.26359 -0.26270 -0.25078 -0.23998 -0.23284 -0.13825 -0.10114 -0.06121 -0.00192 0.04589 0.05599 0.06601 0.08793 0.09473 0.10205 0.10937 0.12788 0.13268 0.14876 0.17584 0.18244 0.20264 0.21491 0.22394 0.23665 0.25361 0.26671 0.27347 0.28449 0.29165 0.29828 0.30303 0.32224 0.32778 0.33786 0.34056 0.34703 0.37775 0.38875 0.40248 0.41003 0.41889 0.43774 0.48586 0.49742 0.52340 0.53102 0.53319 0.54892 0.55998 0.56508 0.57555 0.57804 0.62899 0.63905 0.65492 0.67847 0.68042 0.73338 0.75497 0.81124 0.82822 0.84016 0.85665 0.87928 0.89108 0.94040 0.94696 0.95594 1.00151 1.00806 1.10838 1.18660 1.22980 1.29131 1.31842 1.36794 1.40867 1.49620 1.55046 1.76159 22.26145 22.38063 22.44416 22.52089 22.58894 22.60993 22.68876 31.33688 31.41539 31.52808 41.45122 41.55836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C H H H H H -0.209438 -0.248197 -0.253962 -0.064848 0.033256 0.214075 0.360170 -0.201912 -0.267737 -0.359751 -0.211864 -0.166217 0.317985 0.293623 0.269236 0.243714 0.251868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.209438 -0.248197 -0.253962 -0.064848 0.033256 0.214075 0.360170 0.116074 0.001499 -0.066128 0.031850 0.085650 0.00000 -2.24207047e+00 -4.13711194e-01 4.33038249e-04 1.73089084e+02 7.94651004e+00 1.17758937e+02 -8.97478884e-03 4.77363566e-03 3.86359451e+01 -7.6435 -4.6267 -0.0007 -0.0003 -0.0001 4.6996 79.0393 118.0133 194.6227 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 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 79.0338 118.0100 194.6200 223.5905 276.5970 352.4662 404.6156 430.0503 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