Gaussian 09 GINC-KIMIK2023 CBGUSER 000239956 EM64L-G09RevD.01 2-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 188.09989999999993 0 1 AuxInfo=1/0/N:14,10,9,8,12,11,13,6,4,5,7,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:20O1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s8;s6;s1s7s9;s2s4s10;s3s5s7;s10;s4;s5;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26410.inp" -scrdir="/scratch/" chk=000239956.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 000239956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 2 2 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 14 14 14 11 12 13 8 12 15 8 13 16 9 10 11 13 17 9 11 12 14 18 19 20 1.2023 1.2045 1.2106 1.3922 1.4597 1.026 1.3969 1.4479 1.0258 1.3912 1.3048 1.4605 1.3983 1.034 1.4061 1.4662 1.4969 1.4905 1.1037 1.1013 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 8 12 8 8 13 9 11 11 13 4 4 5 6 6 8 6 6 12 1 1 7 2 2 4 3 3 5 10 10 10 18 18 19 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 15 15 13 16 16 10 13 17 17 5 9 9 8 11 11 12 14 14 7 9 9 4 10 10 5 7 7 18 19 20 19 20 20 121.3425 121.1297 117.5277 121.7398 121.6706 116.5895 119.8147 126.55 116.783 116.667 119.8387 119.05 121.1113 122.1663 116.2566 121.5771 124.025 120.8001 115.1749 115.6341 130.9166 113.4492 115.9161 130.4824 113.6015 118.4754 125.952 115.5725 111.6737 111.388 111.3849 107.4227 107.4166 107.3227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 12 12 15 15 8 8 15 15 13 13 16 16 8 8 16 16 10 10 9 9 13 13 17 17 11 11 17 17 4 4 5 5 6 6 8 8 6 6 14 14 6 6 6 12 12 12 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 9 9 10 10 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 5 9 5 9 2 10 2 10 4 9 4 9 3 7 3 7 8 11 12 14 1 9 1 9 3 5 3 5 6 11 6 11 1 7 1 7 2 4 2 4 18 19 20 18 19 20 179.9893 -0.0062 -0.0087 179.9958 179.9813 0.0071 -0.0207 -179.9949 179.9996 -0.005 0.0003 179.9957 179.9496 0.0246 -0.0511 -179.9761 -0.0024 -179.9941 0.0038 -179.9714 -179.9914 0.0365 0.0085 -179.9636 -179.9608 -0.0422 0.0394 179.9579 0.0036 179.9948 -179.9918 -0.0006 0.0119 179.9786 -179.9798 -0.0131 -179.9755 -0.006 0.0009 179.9705 -0.1099 -120.221 119.9913 179.9128 59.8017 -59.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4289 LenP2D= 15136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.12D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00850 0.00891 0.01047 0.01098 0.01152 0.01246 0.01265 0.01379 0.01385 0.01423 0.01514 0.01663 0.01760 0.01797 0.02165 0.07403 0.07425 0.15430 0.16000 0.16000 0.16014 0.16056 0.16162 0.19105 0.23333 0.23762 0.24208 0.25000 0.25000 0.25000 0.25073 0.25197 0.27184 0.30426 0.33129 0.33417 0.33496 0.33533 0.33606 0.35077 0.36262 0.37751 0.41143 0.42311 0.43406 0.43508 0.44809 0.45180 0.45746 0.47504 0.63508 0.88141 1.00487 1.03295 RFO step: Lambda=-6.60670267D-06. 1 2 0.00100204 0.00000092 0.00000074 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.37015 2.38466 2.37558 2.60417 2.71703 1.94045 2.62020 2.68625 1.93412 2.62177 2.51795 2.72512 2.63390 1.93761 2.66241 2.79055 2.80895 2.84138 2.07811 2.08979 2.08984 2.15994 2.12458 1.99867 2.14989 2.13703 1.99627 2.10608 2.24932 2.01045 2.02342 2.08892 2.06395 2.13032 2.11721 2.08448 2.08149 2.14199 2.09902 2.04217 2.08495 2.22179 1.97644 2.09109 2.21490 1.97720 2.11909 2.18518 1.97891 1.91221 1.93357 1.93357 1.91659 1.91639 1.85078 -3.14158 0.00003 0.00001 -3.14156 -3.14157 -0.00008 0.00002 3.14151 3.14158 -0.00003 0.00000 3.14157 3.14138 0.00011 -0.00022 -3.14149 -0.00003 -3.14157 -0.00003 -3.14140 3.14158 0.00016 -0.00003 -3.14145 -3.14144 -0.00019 0.00017 3.14142 0.00003 3.14157 -3.14155 0.00000 0.00009 3.14149 -3.14145 -0.00005 3.14156 0.00008 -0.00025 3.14146 -0.00140 -2.11859 2.11555 3.14041 1.02322 -1.02584 -0.00044 0.00011 -0.00125 0.00033 -0.00020 -0.00003 0.00039 -0.00003 -0.00006 -0.00017 0.00009 -0.00058 0.00055 -0.00006 -0.00020 0.00020 -0.00014 -0.00037 0.00011 -0.00004 -0.00004 -0.00036 0.00008 0.00028 -0.00015 -0.00008 0.00023 -0.00023 -0.00026 0.00038 -0.00012 0.00000 0.00005 -0.00005 0.00024 -0.00028 0.00004 0.00000 -0.00017 0.00017 0.00018 -0.00042 0.00023 -0.00021 -0.00009 0.00030 -0.00003 -0.00016 0.00019 0.00014 0.00005 0.00004 -0.00012 -0.00011 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00043 0.00064 0.00031 0.00018 -0.00120 0.00001 0.00017 -0.00064 0.00003 -0.00029 0.00035 -0.00127 0.00011 0.00005 0.00025 0.00012 -0.00057 -0.00004 -0.00016 -0.00001 -0.00001 -0.00014 0.00035 -0.00020 -0.00023 0.00003 0.00020 -0.00013 -0.00042 0.00027 0.00016 0.00016 -0.00017 0.00001 0.00008 0.00039 -0.00046 -0.00029 -0.00029 0.00057 -0.00019 -0.00044 0.00062 -0.00024 -0.00041 0.00065 0.00001 -0.00050 0.00049 -0.00021 -0.00008 -0.00008 0.00030 0.00030 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00018 0.00019 0.00003 -0.00016 0.00022 -0.00056 -0.00012 -0.00136 0.00055 0.00014 -0.00007 0.00073 0.00027 -0.00017 -0.00023 -0.00001 -0.00093 0.00120 -0.00021 -0.00066 0.00049 -0.00012 -0.00111 0.00044 -0.00011 -0.00011 -0.00138 -0.00009 0.00147 -0.00036 -0.00070 0.00106 -0.00095 -0.00080 0.00198 -0.00119 -0.00019 0.00035 -0.00016 0.00095 -0.00124 0.00029 0.00013 -0.00054 0.00041 0.00110 -0.00157 0.00047 -0.00062 -0.00029 0.00090 -0.00008 -0.00047 0.00054 0.00085 0.00039 0.00034 -0.00097 -0.00094 0.00028 0.00000 -0.00005 0.00000 -0.00005 -0.00021 0.00024 -0.00022 0.00024 0.00005 0.00010 0.00009 0.00013 0.00081 -0.00035 0.00078 -0.00039 0.00009 -0.00006 0.00014 -0.00025 0.00017 -0.00056 0.00017 -0.00056 -0.00060 0.00062 -0.00060 0.00062 -0.00013 0.00002 -0.00018 -0.00003 -0.00043 0.00037 -0.00058 0.00022 0.00021 -0.00029 0.00058 0.00008 0.00030 0.00070 -0.00010 -0.00006 0.00034 -0.00047 -0.00013 0.00052 -0.00106 0.00073 -0.00106 -0.00006 0.00090 -0.00037 -0.00014 -0.00052 0.00034 -0.00220 0.00131 -0.00015 -0.00040 0.00061 -0.00069 -0.00114 0.00028 -0.00012 -0.00013 -0.00153 0.00025 0.00127 -0.00058 -0.00067 0.00126 -0.00107 -0.00122 0.00225 -0.00103 -0.00003 0.00018 -0.00015 0.00102 -0.00085 -0.00017 -0.00015 -0.00083 0.00098 0.00091 -0.00201 0.00110 -0.00086 -0.00070 0.00155 -0.00007 -0.00096 0.00103 0.00063 0.00031 0.00026 -0.00066 -0.00064 0.00006 -0.00001 -0.00005 0.00000 -0.00005 -0.00021 0.00024 -0.00022 0.00023 0.00005 0.00009 0.00008 0.00013 0.00079 -0.00034 0.00076 -0.00037 0.00008 -0.00006 0.00013 -0.00023 0.00016 -0.00055 0.00017 -0.00054 -0.00057 0.00061 -0.00058 0.00060 -0.00013 0.00002 -0.00017 -0.00003 -0.00042 0.00036 -0.00056 0.00022 0.00021 -0.00028 0.00056 0.00007 0.00031 0.00052 0.00009 -0.00004 0.00018 -0.00025 2.37002 2.38518 2.37452 2.60490 2.71597 1.94039 2.62110 2.68588 1.93398 2.62125 2.51829 2.72292 2.63521 1.93746 2.66201 2.79116 2.80827 2.84024 2.07839 2.08967 2.08971 2.15842 2.12483 1.99994 2.14931 2.13635 1.99752 2.10501 2.24810 2.01269 2.02239 2.08889 2.06412 2.13017 2.11824 2.08363 2.08132 2.14183 2.09819 2.04316 2.08587 2.21978 1.97754 2.09023 2.21420 1.97875 2.11903 2.18422 1.97994 1.91284 1.93388 1.93383 1.91592 1.91575 1.85084 -3.14159 -0.00002 0.00001 3.14158 3.14140 0.00016 -0.00020 -3.14144 -3.14156 0.00006 0.00008 -3.14149 -3.14102 -0.00023 0.00054 3.14133 0.00006 3.14156 0.00010 3.14156 -3.14145 -0.00039 0.00014 3.14120 3.14117 0.00042 -0.00041 -3.14117 -0.00010 3.14159 3.14147 -0.00003 -0.00033 -3.14134 3.14118 0.00017 -3.14142 -0.00020 0.00031 3.14152 -0.00109 -2.11807 2.11564 3.14037 1.02339 -1.02608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001246 0.000206 0.005265 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.758998e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 14 14 14 11 12 13 8 12 15 8 13 16 9 10 11 13 17 9 11 12 14 18 19 20 1.2542 1.2619 1.2571 1.3781 1.4378 1.0268 1.3865 1.4215 1.0235 1.3874 1.3324 1.4421 1.3938 1.0253 1.4089 1.4767 1.4864 1.5036 1.0997 1.1059 1.1059 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 A29 A30 A31 A32 A33 A34 8 8 12 8 8 13 9 11 11 13 4 4 5 6 6 8 6 6 12 1 1 7 2 2 4 3 3 5 10 10 10 18 18 19 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 15 15 13 16 16 10 13 17 17 5 9 9 8 11 11 12 14 14 7 9 9 4 10 10 5 7 7 18 19 20 19 20 20 123.7557 121.7292 114.5151 123.1798 122.4426 114.3776 120.6697 128.8764 115.19 115.9336 119.6862 118.2555 122.0583 121.3073 119.4321 119.2606 122.7269 120.2652 117.0079 119.4591 127.2993 113.2416 119.8106 126.9044 113.2849 121.4149 125.2017 113.3834 109.5613 110.7853 110.7853 109.8123 109.8009 106.042 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 12 12 15 15 8 8 15 15 13 13 16 16 8 8 16 16 10 10 9 9 13 13 17 17 11 11 17 17 4 4 5 5 6 6 8 8 6 6 14 14 6 6 6 12 12 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 9 9 10 10 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 5 9 5 9 2 10 2 10 4 9 4 9 3 7 3 7 8 11 12 14 1 9 1 9 3 5 3 5 6 11 6 11 1 7 1 7 2 4 2 4 18 19 20 18 19 -179.9994 0.0016 0.0007 180.0017 180.0013 -0.0044 0.0012 -180.0045 -180.0005 -0.0016 -0.0002 -180.0012 -180.0123 0.0064 -0.0126 180.006 -0.0016 180.0013 -0.0017 180.011 -180.0009 0.0092 -0.0018 180.0083 180.0087 -0.0108 0.0096 -180.0099 0.0017 179.9987 180.0027 -0.0002 0.0052 -180.0058 180.0081 -0.0029 -180.0018 0.0045 -0.0141 179.9922 -0.08 -121.3861 121.2119 179.932 58.6259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:14,10,9,8,12,11,13,6,4,5,7,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:20O1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s8;s6;s1s7s9;s2s4s10;s3s5s7;s10;s4;s5;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.341516 0.000000 4.583547 6.963481 0.000000 4.834669 2.262374 4.701113 0.000000 4.089593 4.675862 2.287671 2.413489 0.000000 2.889127 3.611655 5.485170 2.823036 3.723282 0.000000 2.257914 6.244992 2.325637 4.179516 2.408246 3.713029 0.000000 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2.330600 6.278981 2.354371 4.114001 2.352876 3.722530 0.000000 3.676493 3.610313 3.609441 1.378069 1.386549 2.437459 2.736073 0.000000 2.449163 4.105010 4.169031 2.392136 2.445659 1.387383 2.437385 1.408889 0.000000 4.257345 2.460609 6.322463 2.442621 4.186262 1.332442 4.800543 2.799739 2.363501 0.000000 1.254228 5.581588 3.709975 3.742474 2.868860 2.473647 1.442072 2.489864 1.476695 3.703315 0.000000 5.177254 1.261908 6.055520 1.437791 3.736368 2.475163 5.067532 2.483592 2.844321 1.486433 4.321015 0.000000 3.653303 6.038753 1.257101 3.715206 1.421502 4.299591 1.393802 2.469919 2.912308 5.099880 2.558384 4.952089 0.000000 5.217053 2.945593 7.807765 3.817282 5.689787 2.460829 6.161717 4.303241 3.746789 1.503592 4.931693 2.549539 6.574090 0.000000 5.745248 2.496375 4.858987 1.026841 2.625749 3.808231 4.726378 2.107569 3.339638 3.361244 4.590956 2.084909 4.045273 4.622142 0.000000 5.139725 4.861542 2.503139 2.639243 1.023492 4.553076 3.261478 2.119586 3.381609 4.817211 3.891548 4.075593 2.066208 6.299983 2.459431 0.000000 2.500711 7.291787 2.569029 5.139332 3.278644 4.546997 1.025341 3.761413 3.358171 5.709236 2.095128 6.070096 2.060098 7.007416 5.736215 4.098930 0.000000 4.872915 4.021800 8.099356 4.581800 6.153754 2.545921 6.213182 4.793174 3.932657 2.139469 4.858052 3.472513 6.843682 1.099690 5.478870 6.883473 6.950357 0.000000 5.939787 2.920210 8.332430 4.160019 6.165505 3.197686 6.794019 4.803972 4.394063 2.159600 5.616386 2.829723 7.123964 1.105871 4.848260 6.694990 7.658750 1.804619 0.000000 5.938211 2.922312 8.331972 4.160638 6.165363 3.196737 6.793040 4.803846 4.393278 2.159618 5.615169 2.830817 7.123392 1.105894 4.849248 6.695171 7.657612 1.804512 1.766883 0.000000 1.3343189 0.4897213 0.3590409 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4287 LenP2D= 15096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.15D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -713.815510591499 -712.800056880988 1.015453710512 -713.571456488404 -0.771399607417 -714.147395813970 -0.575939325566 -714.147684486778 -0.000288672808 -714.196008666692 -0.048324179914 -714.198965292095 -0.002956625403 -714.199565879821 -0.000600587726 -714.199632060736 -0.000066180915 -714.199639369692 -0.000007308957 -714.199730250571 -0.000090880879 -714.199729308538 0.000000942033 -714.199730547964 -0.000001239425 -714.199730533504 0.000000014460 -714.199730559647 -0.000000026143 -714.199730562612 -0.000000002965 -714.199730562731 -0.000000000119 -714.199730562754 -0.000000000023 -714.199730562757 -0.000000000003 -714.199730563 19 7.116627516649e+02 -3.396483564502e+03 1.107343023017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34395438e-01 1.45269671e+00 6.42196224e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.007823324 -0.080657158 -0.000007134 -0.075160577 0.040075975 -0.000005488 0.062278946 0.030127578 0.000029198 0.017062561 -0.024840961 -0.000022156 -0.010257304 -0.018589549 0.000054217 0.019989602 -0.004794154 0.000015071 -0.008724893 0.015668024 0.000063967 0.003808399 0.011389650 0.000000225 -0.006022903 -0.006177929 -0.000002081 -0.022025784 0.015049315 0.000003924 0.022598533 0.069823105 -0.000029388 0.070777598 -0.026761014 0.000039063 -0.050615228 -0.017325730 -0.000142096 -0.007883655 -0.011101623 -0.000038128 -0.003841273 -0.000665076 0.000001364 0.004001573 -0.003588731 -0.000000346 -0.007436457 0.003814741 0.000014607 0.004298308 0.002082590 0.000004039 -0.002513008 0.003236622 -0.001187160 -0.002511112 0.003234327 0.001208300 0.080657158 0.024486066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.216381295152 -714.216394221053 -0.000012925901 -714.216289576376 0.000104644677 -714.216515910853 -0.000226334477 -714.216525410001 -0.000009499148 -714.216526043345 -0.000000633344 -714.216526160002 -0.000000116657 -714.216526181500 -0.000000021498 -714.216526182300 -0.000000000801 -714.216526182445 -0.000000000145 -714.216526182457 -0.000000000012 -714.216526182467 -0.000000000010 -714.216526182 12 7.111725409142e+02 -3.386484557755e+03 1.102511492637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 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 -18.781538 -18.775782 -18.767484 -14.107654 -14.105479 -14.076141 -14.041309 -10.082109 -10.059936 -10.044137 -10.041811 -9.981859 -9.981223 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0.905182 0.914026 0.938591 0.976233 1.005879 1.034216 1.054482 1.056086 1.070752 1.142419 1.145882 1.251372 1.296140 1.323904 1.402375 1.485270 1.616413 1.662009 1.700319 22.243011 22.355854 22.367855 22.505754 22.545410 22.622380 22.628784 31.390401 31.420032 31.453334 31.524536 41.499881 41.524718 41.539786 29.117559 29.117228 29.117031 22.043861 22.043764 22.043831 22.045148 15.959069 15.956027 15.956844 15.956808 15.953450 15.955601 15.955257 2.202869 2.311125 2.551519 2.310159 2.169364 2.142787 2.184616 1.858105 1.672672 1.750750 1.769747 1.675857 1.624367 1.825588 1.565361 1.637452 1.753368 1.195797 1.729273 1.317777 2.492005 2.205401 1.330704 2.307600 1.318635 1.891268 1.562530 1.147776 1.524449 2.051865 2.331793 2.176278 2.289449 2.464188 1.827276 2.195023 2.009731 2.050111 2.262758 2.276588 1.287023 1.569760 1.547311 2.614411 2.441242 1.290397 2.591562 1.795601 1.444284 1.955330 1.600700 2.163325 1.106219 1.553854 1.846534 1.120203 1.651512 2.015966 1.140393 1.516462 1.496697 2.168708 1.378219 1.159922 2.712092 2.402676 2.523531 1.289481 1.947718 1.420320 1.322162 2.337923 2.951049 1.696037 2.827798 2.624551 3.350207 2.218826 1.539452 2.585278 2.027308 2.246158 2.117725 3.317171 3.566030 2.096044 2.504906 2.207398 2.260233 2.494020 2.222781 2.402303 2.517326 2.610775 3.023895 2.731070 2.564733 2.640836 2.845539 2.541001 2.839835 2.599870 2.500433 2.745138 2.616304 2.905193 2.601674 2.881149 2.745047 2.855120 2.864686 2.517817 2.896621 2.763348 2.688847 2.663552 2.674419 3.427743 3.740108 3.982170 4.222781 5.104721 5.162785 5.186446 57.409035 57.412244 57.403252 57.400103 57.398125 57.387297 57.386592 80.073541 80.075200 80.074784 80.066791 105.846048 105.844018 105.842484 7.111725409142D+02 PT482.100S Fri Feb 2 12:23:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N N C C C C C C C H H H H H H -0.168009 -0.167790 -0.197545 -0.434872 -0.453687 0.095198 -0.425933 0.372810 -0.107203 0.039867 0.164446 0.103353 0.162927 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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 -18.78154 -18.77578 -18.76748 -14.10765 -14.10548 -14.07614 -14.04131 -10.08211 -10.05994 -10.04414 -10.04181 -9.98186 -9.98122 -9.90369 -1.02162 -0.99795 -0.98098 -0.95741 -0.91137 -0.88867 -0.87012 -0.75769 -0.69356 -0.67173 -0.64551 -0.63046 -0.58996 -0.56903 -0.54284 -0.50417 -0.49879 -0.47361 -0.46179 -0.43265 -0.40466 -0.39971 -0.39460 -0.38281 -0.38223 -0.37841 -0.36147 -0.35503 -0.32409 -0.29061 -0.27313 -0.26865 -0.26731 -0.23549 -0.22766 -0.22548 -0.11810 -0.09657 -0.06024 -0.00609 -0.00337 0.02418 0.05864 0.06897 0.07030 0.09763 0.10931 0.11806 0.13244 0.14306 0.14978 0.16820 0.17430 0.17838 0.19606 0.19722 0.20450 0.22896 0.23863 0.24300 0.25617 0.26212 0.27101 0.28130 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 N 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13255 0.85912 0.97961 0.85967 1.31889 1.03641 1.01176 0.43777 0.20328 0.36057 1.13254 0.85914 0.97773 0.85279 1.12851 1.21543 1.02641 0.29204 0.35334 0.37434 1.13254 0.85916 0.97710 0.85287 1.08747 1.23001 1.05791 0.26378 0.38295 0.38496 1.15919 0.83104 0.83056 0.74457 0.97842 0.99623 1.13890 0.05705 0.20782 0.45760 1.15910 0.83115 0.82437 0.73566 0.96007 0.99589 1.18329 0.06270 0.20820 0.46450 1.15978 0.83022 0.89330 0.75570 0.92454 1.18398 0.80739 -0.14750 0.26278 0.25488 1.15920 0.83108 0.83256 0.72680 0.99890 0.96613 1.15135 0.19094 0.07207 0.46961 1.17435 0.81415 0.77625 0.17295 0.81702 0.93467 0.81446 -0.08114 0.04374 0.16729 1.17416 0.81422 0.75077 0.38616 0.88477 0.86935 0.89563 -0.01229 0.07233 0.25093 1.17443 0.81411 0.77227 0.38344 0.91352 0.87301 0.76601 -0.09436 0.11224 0.22068 1.17453 0.81399 0.79135 0.23023 0.86598 0.86979 0.75446 0.13430 0.05449 0.16225 1.17455 0.81403 0.79229 0.24191 0.80875 0.91787 0.76180 0.07783 0.15554 0.16851 1.17445 0.81441 0.79282 0.13134 0.85447 0.85958 0.79061 0.09313 0.17697 0.15222 1.17417 0.81433 0.72581 0.72986 0.87993 0.93350 0.93031 0.14411 0.21256 0.21078 0.48316 0.17555 0.48293 0.16838 0.48024 0.14594 0.50588 0.23966 0.50338 0.25295 0.50337 0.25298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N N C C C C C C C H H H H H H -0.199624 -0.212271 -0.228757 -0.401372 -0.424935 0.074919 -0.398640 0.366252 -0.086030 0.064658 0.148642 0.086921 0.159994 -0.755349 0.341297 0.348691 0.373818 0.254465 0.243672 0.243650 0.00000 -5.35366763e-02 1.49057063e+00 4.79430982e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1361 3.7887 0.0012 3.7911 -95.6544 -86.1318 -78.9477 4.0098 0.0004 -0.0010 -8.7431 0.7795 7.9636 4.0098 0.0004 -0.0010 -14.2897 66.1042 -0.0125 2.3096 -78.0706 -0.0077 1.1895 -0.0416 0.0012 0.0083 -2891.9689 -981.8820 -80.5847 -50.1607 0.0685 54.3951 -0.0418 0.0455 -0.0540 -679.8066 -432.1446 -174.7591 -0.0378 0.0396 -6.3282 0 -714.2165262 5.596E-9 4.18E-4 -6.5002705,0.5795632,5.9207073,2.9811908,0.0002795,-0.000741 C01 [X(C7H6N4O3)] -0.0535367 1.4905706 0.0004794 @ -0.000278027 0.000421543 0.000007320 -0.000059665 0.000103040 0.000005042 -0.001059390 -0.000656512 0.000017117 -0.000636866 0.000668750 0.000000823 0.000637800 0.000418795 0.000012822 0.000270215 -0.000360796 -0.000001367 -0.000309569 -0.001346963 0.000015816 -0.000141590 -0.000729435 0.000002324 -0.000531657 0.000397823 0.000001788 -0.000585413 0.000276135 0.000020645 0.000864890 0.000101492 -0.000019181 0.000611077 -0.000557025 -0.000014284 0.000791735 0.001052257 -0.000042495 0.000480950 0.000359972 -0.000005117 0.000104578 -0.000031446 0.000000567 -0.000166472 -0.000045113 -0.000000070 0.000088929 0.000251958 0.000001906 -0.000109168 -0.000125665 -0.000000549 0.000012032 -0.000101878 0.000011441 0.000015614 -0.000096933 -0.000014549 188.09989999999993 AuxInfo=1/0/N:14,10,9,8,12,11,13,6,4,5,7,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:20O1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s8;s6;s1s7s9;s2s4s10;s3s5s7;s10;s4;s5;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000239956 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H6N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09989999999993 0 1 AuxInfo=1/0/N:14,10,9,8,12,11,13,6,4,5,7,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:20O1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s8;s6;s1s7s9;s2s4s10;s3s5s7;s10;s4;s5;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26766.inp" -scrdir="/scratch/" chk=000239956-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 2 2 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 (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| 0.001350 0.000418 0.007411 0.001771 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.822674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.5840437702 152 360 152 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:14,10,9,8,12,11,13,6,4,5,7,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:20O1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s8;s6;s1s7s9;s2s4s10;s3s5s7;s10;s4;s5;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.428975 0.000000 4.683683 7.064130 0.000000 4.834200 2.337439 4.727866 0.000000 4.118651 4.727197 2.337482 2.390440 0.000000 2.926068 3.650404 5.556129 2.782342 3.712749 0.000000 2.330599 6.278981 2.354371 4.114000 2.352876 3.722529 0.000000 3.676493 3.610313 3.609441 1.378069 1.386549 2.437459 2.736072 0.000000 2.449163 4.105010 4.169031 2.392135 2.445659 1.387383 2.437384 1.408889 0.000000 4.257345 2.460609 6.322463 2.442621 4.186262 1.332442 4.800542 2.799739 2.363501 0.000000 1.254228 5.581588 3.709975 3.742475 2.868860 2.473648 1.442072 2.489864 1.476696 3.703315 0.000000 5.177254 1.261908 6.055520 1.437792 3.736368 2.475163 5.067532 2.483593 2.844321 1.486432 4.321016 0.000000 3.653303 6.038753 1.257101 3.715205 1.421501 4.299591 1.393801 2.469918 2.912308 5.099879 2.558384 4.952089 0.000000 5.217053 2.945593 7.807765 3.817282 5.689787 2.460829 6.161716 4.303241 3.746789 1.503592 4.931693 2.549538 6.574090 0.000000 5.745248 2.496375 4.858986 1.026841 2.625749 3.808231 4.726377 2.107569 3.339638 3.361243 4.590956 2.084910 4.045273 4.622142 0.000000 5.139725 4.861543 2.503139 2.639243 1.023493 4.553076 3.261477 2.119586 3.381609 4.817211 3.891548 4.075594 2.066208 6.299983 2.459431 0.000000 2.500711 7.291787 2.569029 5.139332 3.278643 4.546997 1.025341 3.761413 3.358171 5.709235 2.095127 6.070096 2.060097 7.007415 5.736214 4.098929 0.000000 4.872914 4.021800 8.099356 4.581800 6.153754 2.545921 6.213181 4.793173 3.932657 2.139470 4.858052 3.472512 6.843681 1.099690 5.478870 6.883472 6.950356 0.000000 5.939787 2.920210 8.332430 4.160019 6.165506 3.197686 6.794018 4.803972 4.394063 2.159600 5.616387 2.829723 7.123964 1.105871 4.848261 6.694990 7.658750 1.804619 0.000000 5.938211 2.922312 8.331971 4.160638 6.165363 3.196737 6.793039 4.803846 4.393277 2.159618 5.615170 2.830817 7.123391 1.105894 4.849248 6.695171 7.657611 1.804511 1.766883 0.000000 C7H6N4O3 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 0 188.09989999999993 AuxInfo=1/0/N:14,10,9,8,12,11,13,6,4,5,7,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:20O1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;;;s4s5;s6s8;s6;s1s7s9;s2s4s10;s3s5s7;s10;s4;s5;s7;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 1.3343191 0.4897213 0.3590409 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= 4656 NPrTT= 24622 LenC2= 4287 LenP2D= 15096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.15D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -713.811140573392 -712.531528204360 1.279612369033 -713.430068575584 -0.898540371224 -714.165525444290 -0.735456868706 -714.157870316761 0.007655127529 -714.172924531400 -0.015054214639 -714.215792596388 -0.042868064987 -714.216144117749 -0.000351521361 -714.216413327894 -0.000269210145 -714.216424406005 -0.000011078111 -714.216426817905 -0.000002411900 -714.216524126938 -0.000097309034 -714.216524180258 -0.000000053320 -714.216524232602 -0.000000052344 -714.216524293212 -0.000000060609 -714.216524305018 -0.000000011806 -714.216524305467 -0.000000000449 -714.216524305565 -0.000000000098 -714.216524305561 0.000000000004 -714.216524305569 -0.000000000008 -714.216524306 20 7.111725484312e+02 -3.386484671418e+03 1.102511554911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.10D-15 1.59D-09 XBig12= 6.12D+02 2.05D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 2.48D+02 2.68D+00. 60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 8.81D-01 1.32D-01. 60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 1.13D-03 4.90D-03. 54 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 4.11D-07 6.82D-05. 14 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 6.85D-11 9.42D-07. 2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 1.18D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 310 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.318 -1.044 126.140 0.011 -0.008 49.160 405.617 -25.666 307.967 0.028 -0.027 74.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT771.800S Fri Feb 2 12:26:57 2018 -18.78154 -18.77578 -18.76748 -14.10765 -14.10548 -14.07614 -14.04131 -10.08211 -10.05994 -10.04414 -10.04181 -9.98186 -9.98122 -9.90369 -1.02162 -0.99795 -0.98098 -0.95741 -0.91137 -0.88867 -0.87012 -0.75769 -0.69356 -0.67173 -0.64551 -0.63046 -0.58996 -0.56903 -0.54284 -0.50417 -0.49878 -0.47361 -0.46179 -0.43265 -0.40466 -0.39971 -0.39460 -0.38281 -0.38223 -0.37841 -0.36147 -0.35503 -0.32409 -0.29061 -0.27312 -0.26865 -0.26731 -0.23549 -0.22766 -0.22548 -0.11810 -0.09657 -0.06024 -0.00609 -0.00337 0.02418 0.05864 0.06897 0.07030 0.09763 0.10931 0.11806 0.13244 0.14306 0.14978 0.16820 0.17430 0.17838 0.19607 0.19722 0.20450 0.22896 0.23863 0.24301 0.25617 0.26212 0.27101 0.28129 0.29478 0.29648 0.30230 0.30323 0.32189 0.34259 0.35029 0.35585 0.38465 0.39090 0.41514 0.42770 0.44329 0.44879 0.45425 0.47647 0.48507 0.49307 0.50960 0.52118 0.54139 0.56136 0.58735 0.60891 0.64439 0.65846 0.66876 0.69153 0.72079 0.74187 0.74454 0.75108 0.76099 0.77098 0.79702 0.79784 0.80634 0.82301 0.85135 0.87044 0.89184 0.90518 0.91402 0.93859 0.97623 1.00587 1.03421 1.05448 1.05608 1.07075 1.14242 1.14588 1.25137 1.29614 1.32390 1.40237 1.48527 1.61641 1.66201 1.70032 22.24301 22.35585 22.36785 22.50575 22.54541 22.62238 22.62878 31.39040 31.42003 31.45333 31.52454 41.49988 41.52472 41.53979 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 O O O N N N N C C C C C C C H H H H H H -0.199626 -0.212270 -0.228756 -0.401381 -0.424950 0.074910 -0.398645 0.366267 -0.086030 0.064666 0.148648 0.086921 0.160003 -0.755353 0.341298 0.348692 0.373817 0.254466 0.243673 0.243651 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 O O O N N N N C C C C C C C -0.199626 -0.212270 -0.228756 -0.060084 -0.076258 0.074910 -0.024829 0.366267 -0.086030 0.064666 0.148648 0.086921 0.160003 -0.013563 0.00000 4.36796189e-02 -1.49089413e+00 4.80167029e-04 1.90317770e+02 -1.04414058e+00 1.26139919e+02 1.14969053e-02 -7.64085688e-03 4.91600937e+01 -10.4434 -0.0008 -0.0006 -0.0003 6.4171 7.1378 65.2027 95.5531 110.4434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.1816 95.5473 110.4393 154.4165 184.8860 207.5267 225.9818 285.2496 330.6926 367.8112 385.8537 413.4868 438.6113 519.0897 530.9633 560.5588 568.4173 623.0600 646.9678 674.0024 686.3553 700.4533 742.9878 752.6642 763.8900 785.9980 824.9572 968.9295 991.0939 1035.5618 1088.6447 1115.2589 1198.3456 1257.8551 1266.3311 1281.8693 1353.0104 1373.4723 1389.4625 1397.3272 1443.3324 1446.0612 1518.8177 1549.4519 1565.0786 1627.0986 1660.7569 1683.8855 2990.2750 3064.2539 3133.6867 3489.6899 3525.5495 3534.0925 5.8628 5.8328 1.0998 6.9417 5.4370 5.3303 5.7150 4.4241 12.7294 4.4108 8.4110 9.2996 5.5006 8.8761 6.3190 6.9077 1.2204 4.4379 9.1580 4.9003 1.9248 3.2913 2.2762 5.9241 2.3394 4.4139 5.3212 3.9030 2.0371 1.5356 4.2604 6.6799 7.9274 2.1537 2.6721 7.6546 5.0653 1.7141 1.5493 1.4985 1.1721 1.0455 4.5975 5.4753 5.0756 6.7371 7.7005 5.3885 1.0381 1.0957 1.0998 1.0776 1.0771 1.0783 0.0147 0.0314 0.0079 0.0975 0.1095 0.1353 0.1720 0.2121 0.8202 0.3516 0.7378 0.9368 0.6235 1.4092 1.0496 1.2789 0.2323 1.0150 2.2585 1.3116 0.5342 0.9514 0.7403 1.9773 0.8043 1.6066 2.1337 2.1589 1.1789 0.9702 2.9749 4.8952 6.7072 2.0077 2.5247 7.4108 5.4634 1.9051 1.7623 1.7238 1.4386 1.2881 6.2486 7.7449 7.3250 10.5087 12.5135 9.0021 5.4689 6.0619 6.3630 7.7321 7.8878 7.9353 0.7919 4.7822 2.0811 0.8299 8.9079 2.5704 2.9123 9.3471 8.0677 0.0076 16.2310 23.0919 0.3903 1.7015 9.2313 0.3563 46.7945 7.2104 10.1927 11.3412 21.5641 10.9006 148.2512 6.5366 21.3611 134.6420 7.7552 26.4756 38.9614 3.9275 30.9568 5.0236 39.0596 27.0487 10.1756 9.2335 262.6422 59.1880 14.0078 43.5593 6.3776 17.0521 41.5487 138.5014 84.7367 733.2732 261.4859 656.0444 4.6477 10.6349 5.3092 40.1122 80.5974 65.2777 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 0.22 0.00 0.00 -0.24 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 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