Gaussian 09 GINC-KIMIK2070 CBGUSER 000074139 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.09929999999991 0 1 AuxInfo=1/0/N:15,11,14,10,13,9,12,7,6,5,8,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:21OO1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;s5;;s3s4;s6s7;s1s9;s10;s2s5s7;s1s8;s11s13;s5;s6;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12968.inp" -scrdir="/scratch/" chk=000074139.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 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 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 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 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 1 2 3 4 5 5 5 6 6 7 7 8 9 10 11 11 13 14 15 15 15 10 13 12 8 8 6 12 15 9 16 9 12 13 10 11 14 17 14 18 19 20 21 1.3589 1.3588 1.2246 1.2666 1.2664 1.3591 1.3775 1.4364 1.3733 1.0107 1.3212 1.3918 1.3961 1.4231 1.3754 1.4152 1.0809 1.3754 1.081 1.0929 1.0934 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 10 6 6 12 5 5 9 9 3 3 4 6 6 7 1 1 9 10 10 14 2 2 5 1 1 8 11 11 13 5 5 5 19 19 20 1 5 5 5 6 6 6 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 15 15 15 13 12 15 15 9 16 16 12 4 13 13 7 10 10 9 11 11 14 17 17 5 7 7 8 14 14 13 18 18 19 20 21 20 21 21 106.6149 107.9462 126.0342 126.0196 105.9893 123.7507 130.2599 105.6338 120.1381 119.9247 119.9372 112.0669 127.3747 120.5584 117.9443 110.575 131.4807 106.1105 126.7118 127.1777 126.334 125.3022 108.3638 115.5026 110.5601 133.9373 106.1395 127.2349 126.6256 110.7662 108.8032 108.8064 109.4583 109.458 109.5285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 12 12 15 15 6 6 15 15 6 6 6 12 12 12 5 5 16 16 12 12 9 9 3 3 4 4 6 6 7 7 1 1 9 9 10 10 17 17 1 1 8 8 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 13 13 6 6 6 6 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 9 11 8 14 9 16 9 16 2 7 2 7 19 20 21 19 20 21 7 10 7 10 6 10 2 5 1 14 1 14 1 11 1 11 14 17 14 17 13 18 13 18 11 18 11 18 -179.997 0.0071 -179.9605 0.002 0.0401 179.9571 -179.9643 -0.0473 179.999 -0.061 0.0034 179.9433 179.9881 59.6261 -59.6482 -0.0171 -120.379 120.3466 -0.0041 179.976 -179.9136 0.0665 -0.0329 179.9855 179.9979 0.0572 179.9536 0.0024 -0.0785 179.9703 0.0204 -179.9848 179.999 -0.0062 -0.0131 179.9975 179.9918 0.0024 0.0137 179.986 -179.9969 -0.0246 -0.0099 -179.9825 179.9431 -0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4646 LenP2D= 16000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.42D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01211 0.01588 0.01743 0.01783 0.01902 0.01926 0.01960 0.02025 0.02039 0.02099 0.02126 0.02171 0.02276 0.02306 0.02327 0.07264 0.08108 0.10022 0.12800 0.15617 0.16000 0.16001 0.16042 0.16609 0.17083 0.22052 0.22914 0.23923 0.24820 0.25000 0.25000 0.25001 0.25172 0.26688 0.31081 0.34242 0.34433 0.34836 0.35838 0.35881 0.37344 0.38888 0.41363 0.41653 0.43001 0.44510 0.45218 0.45917 0.47948 0.48308 0.50462 0.52280 0.56107 0.60220 0.75046 0.77420 0.91600 RFO step: Lambda=-3.55222388D-06. 1 2 0.00105888 0.00000080 0.00000155 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 A34 A35 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 2.66754 2.64936 2.36750 2.45225 2.44352 2.64068 2.73523 2.74695 2.61308 1.92661 2.54284 2.70647 2.71303 2.72870 2.63546 2.71009 2.05446 2.62859 2.05366 2.08464 2.08920 2.08920 1.83697 1.88614 2.17092 2.22612 1.85079 2.15825 2.27415 1.86189 2.19041 2.02391 2.06886 1.97500 2.11831 2.18988 2.03015 1.92409 2.32895 1.86726 2.17936 2.23657 2.15825 2.27397 1.85097 2.05201 1.93820 2.29298 1.85826 2.23577 2.18915 1.83904 1.95402 1.95402 1.89811 1.89811 1.91755 -3.14158 -0.00004 3.14151 -0.00006 0.00008 3.14098 3.14141 -0.00088 3.14132 0.00003 0.00001 -3.14128 -3.14152 1.08123 -1.08108 -0.00025 -2.06068 2.06020 -0.00018 3.14148 -3.14102 0.00065 0.00020 -3.14146 -3.14140 -0.00014 3.14094 -0.00068 0.00058 -3.14104 -0.00016 3.14150 3.14152 -0.00001 0.00011 -3.14157 -3.14155 -0.00004 -0.00014 3.14155 3.14154 0.00005 0.00012 -3.14157 -3.14144 0.00005 -0.00003 -0.00059 0.00001 -0.00022 0.00000 -0.00068 0.00002 0.00002 0.00041 0.00005 -0.00002 -0.00052 -0.00003 -0.00001 0.00019 0.00010 0.00000 0.00034 0.00003 -0.00008 0.00013 0.00013 0.00026 0.00008 0.00000 -0.00009 -0.00001 0.00010 -0.00009 0.00004 -0.00012 0.00003 0.00009 -0.00018 0.00040 -0.00022 -0.00001 -0.00011 0.00012 -0.00008 0.00024 -0.00016 0.00000 -0.00008 0.00008 -0.00003 -0.00003 0.00007 -0.00005 -0.00013 0.00017 -0.00005 0.00008 0.00008 0.00002 0.00002 -0.00016 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00006 0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00039 -0.00052 -0.00012 -0.00021 -0.00006 -0.00065 -0.00042 0.00022 0.00033 0.00005 -0.00015 -0.00045 -0.00031 -0.00013 0.00016 -0.00010 0.00001 0.00030 0.00003 -0.00035 0.00011 0.00011 -0.00011 0.00006 -0.00013 0.00007 -0.00027 0.00015 0.00013 -0.00047 0.00014 -0.00013 0.00002 0.00026 0.00059 -0.00085 -0.00010 0.00034 -0.00023 -0.00032 0.00057 -0.00025 0.00017 -0.00060 0.00043 -0.00033 0.00014 0.00019 -0.00005 -0.00031 0.00036 -0.00039 0.00051 0.00051 -0.00005 -0.00005 -0.00055 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00003 -0.00004 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00004 -0.00004 0.00043 0.00044 -0.00042 -0.00041 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00015 -0.00095 -0.00002 -0.00025 -0.00009 -0.00088 0.00013 -0.00030 0.00050 0.00001 0.00006 -0.00104 0.00003 0.00006 0.00013 0.00040 -0.00006 0.00029 0.00002 0.00007 0.00021 0.00021 0.00113 0.00015 0.00035 -0.00050 0.00038 0.00056 -0.00094 0.00093 -0.00085 0.00046 0.00039 -0.00107 0.00132 -0.00025 0.00007 -0.00090 0.00083 0.00026 0.00083 -0.00109 0.00013 0.00026 -0.00039 0.00017 -0.00050 0.00032 0.00001 -0.00067 0.00066 0.00066 -0.00026 -0.00029 0.00045 0.00044 -0.00087 0.00001 0.00011 0.00006 0.00011 0.00021 0.00015 0.00015 0.00009 0.00056 -0.00044 0.00062 -0.00039 0.00006 -0.00073 0.00083 -0.00001 -0.00080 0.00076 0.00013 -0.00006 0.00019 0.00001 -0.00041 -0.00021 -0.00059 0.00051 0.00015 0.00009 -0.00008 -0.00015 0.00019 0.00007 -0.00002 -0.00015 -0.00028 -0.00008 -0.00016 0.00004 0.00034 0.00011 0.00013 -0.00010 -0.00028 -0.00006 -0.00022 0.00000 -0.00024 -0.00146 -0.00014 -0.00046 -0.00016 -0.00153 -0.00029 -0.00008 0.00084 0.00006 -0.00010 -0.00149 -0.00028 -0.00007 0.00030 0.00030 -0.00005 0.00059 0.00004 -0.00028 0.00031 0.00031 0.00102 0.00022 0.00022 -0.00044 0.00011 0.00071 -0.00082 0.00045 -0.00072 0.00032 0.00040 -0.00081 0.00191 -0.00109 -0.00004 -0.00056 0.00060 -0.00006 0.00139 -0.00133 0.00030 -0.00033 0.00004 -0.00015 -0.00036 0.00051 -0.00004 -0.00098 0.00103 0.00027 0.00024 0.00022 0.00040 0.00039 -0.00142 0.00000 0.00009 0.00007 0.00011 0.00020 0.00015 0.00014 0.00009 0.00051 -0.00042 0.00058 -0.00035 0.00006 -0.00071 0.00081 -0.00001 -0.00078 0.00074 0.00011 -0.00006 0.00017 0.00000 -0.00037 -0.00019 -0.00054 0.00047 0.00058 0.00052 -0.00050 -0.00056 0.00017 0.00006 -0.00002 -0.00013 -0.00025 -0.00007 -0.00014 0.00004 0.00031 0.00009 0.00012 -0.00010 -0.00026 -0.00006 -0.00021 0.00000 2.66730 2.64790 2.36735 2.45179 2.44336 2.63915 2.73494 2.74687 2.61391 1.92667 2.54274 2.70498 2.71275 2.72863 2.63576 2.71040 2.05441 2.62917 2.05370 2.08436 2.08952 2.08952 1.83799 1.88635 2.17114 2.22569 1.85089 2.15896 2.27334 1.86234 2.18969 2.02423 2.06927 1.97418 2.12022 2.18878 2.03011 1.92353 2.32955 1.86720 2.18075 2.23523 2.15854 2.27363 1.85101 2.05185 1.93784 2.29349 1.85822 2.23479 2.19018 1.83931 1.95426 1.95424 1.89850 1.89850 1.91613 -3.14158 0.00005 3.14158 0.00006 0.00028 3.14113 3.14155 -0.00079 -3.14135 -0.00038 0.00058 3.14155 -3.14146 1.08052 -1.08027 -0.00026 -2.06146 2.06094 -0.00007 3.14142 -3.14085 0.00064 -0.00017 3.14153 3.14124 0.00033 3.14152 -0.00016 0.00007 3.14158 0.00002 3.14156 3.14150 -0.00014 -0.00014 3.14155 3.14150 0.00000 0.00017 -3.14154 -3.14152 -0.00004 -0.00014 3.14156 3.14153 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000680 0.000144 0.003577 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.164745e-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 1 2 3 4 5 5 5 6 6 7 7 8 9 10 11 11 13 14 15 15 15 10 13 12 8 8 6 12 15 9 16 9 12 13 10 11 14 17 14 18 19 20 21 1.4116 1.402 1.2528 1.2977 1.2931 1.3974 1.4474 1.4536 1.3828 1.0195 1.3456 1.4322 1.4357 1.444 1.3946 1.4341 1.0872 1.391 1.0868 1.1031 1.1056 1.1056 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A32 A33 A34 A35 10 6 6 12 5 5 9 9 3 3 4 6 6 7 1 1 9 10 10 14 2 2 5 1 1 8 11 11 13 5 5 5 19 19 20 1 5 5 5 6 6 6 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 15 15 15 13 12 15 15 9 16 16 12 4 13 13 7 10 10 9 11 11 14 17 17 5 7 7 8 14 14 13 18 18 19 20 21 20 21 21 105.2508 108.0678 124.3847 127.5475 106.0422 123.6585 130.2993 106.6783 125.5015 115.9615 118.537 113.159 121.3702 125.4708 116.3188 110.2422 133.439 106.986 124.8681 128.1459 123.6584 130.2888 106.0527 117.5713 111.0506 131.3781 106.4704 128.1005 125.4291 105.3691 111.957 111.9571 108.7535 108.7536 109.8675 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 13 13 10 10 12 12 15 15 6 6 15 15 6 6 6 12 12 12 5 5 16 16 12 12 9 9 3 3 4 4 6 6 7 7 1 1 9 9 10 10 17 17 1 1 8 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 10 10 13 13 6 6 6 6 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 9 11 8 14 9 16 9 16 2 7 2 7 19 20 21 19 20 21 7 10 7 10 6 10 2 5 1 14 1 14 1 11 1 11 14 17 14 17 13 18 13 18 11 18 11 -179.999 -0.0021 179.9955 -0.0032 0.0047 179.965 179.9894 -0.0503 -180.0155 0.0019 0.0004 180.0178 -179.9958 61.9498 -61.9412 -0.0141 -118.0685 118.0405 -0.0104 179.9937 -179.967 0.037 0.0116 180.0073 180.0111 -0.0079 179.9627 -0.0389 0.033 180.0314 -0.009 179.995 179.9956 -0.0004 0.0064 180.0013 180.0026 -0.0026 -0.0081 -180.0024 -180.0027 0.003 0.0071 180.0015 180.0086 -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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09929999999991 AuxInfo=1/0/N:15,11,14,10,13,9,12,7,6,5,8,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:21OO1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;s5;;s3s4;s6s7;s1s9;s10;s2s5s7;s1s8;s11s13;s5;s6;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.728226 0.000000 3.497099 9.126293 0.000000 2.616367 8.218649 2.195171 0.000000 4.202903 2.322903 7.696942 6.390272 0.000000 2.895672 3.399361 6.371659 5.033211 1.359135 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0.000000 4.615618 1.252825 8.128399 7.161152 1.447421 2.302673 1.432200 7.039142 2.228915 3.636444 4.555301 0.000000 1.401983 7.035002 2.318676 2.346668 5.516331 4.169639 4.715971 1.435673 3.586823 2.235915 2.263338 5.815702 0.000000 2.302467 6.957379 2.925814 3.686342 5.875117 4.672809 4.525670 2.576071 3.705753 2.273822 1.434119 5.829378 1.390988 0.000000 5.268623 3.029639 8.784942 7.187872 1.453622 2.521906 3.720794 7.527448 3.627103 4.941051 6.226289 2.602399 6.664981 7.184644 0.000000 2.622211 4.432952 6.015700 4.395867 2.138061 1.019516 3.266684 4.741476 2.185203 2.830723 4.224223 3.280803 4.013876 4.801813 2.805419 0.000000 3.344435 5.452901 5.198380 5.636007 5.138730 4.363232 3.121669 4.718073 3.013063 2.204660 1.087175 4.553836 3.322851 2.272597 6.585963 4.951958 0.000000 3.344660 7.891800 2.833919 4.231784 6.935308 5.754702 5.454986 2.976172 4.743279 3.332022 2.271802 6.807992 2.206463 1.086752 8.261638 5.883313 2.776201 0.000000 6.158511 2.561428 9.720913 8.222189 2.044492 3.367750 3.985136 8.487144 4.240206 5.645164 6.834250 2.629419 7.534075 7.917925 1.103146 3.826328 7.041925 8.974159 0.000000 5.443756 3.774930 8.851894 7.138417 2.130041 2.885207 4.324477 7.580971 4.077440 5.281454 6.598488 3.321618 6.830061 7.455853 1.105559 2.933671 7.035603 8.533796 1.795378 0.000000 5.443797 3.774661 8.851831 7.138504 2.130042 2.885155 4.324236 7.581098 4.077309 5.281352 6.598332 3.321466 6.830075 7.455741 1.105559 2.934035 7.035374 8.533660 1.795380 1.809774 0.000000 1.6820546 0.2750066 0.2367281 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4621 LenP2D= 15861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.56D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -788.664470714271 -788.630635099282 0.033835614990 -786.655439324291 1.975195774991 -788.674360304193 -2.018920979903 -788.999988042822 -0.325627738628 -788.722626088165 0.277361954657 -789.061522181115 -0.338896092950 -789.120256374700 -0.058734193585 -789.135464841037 -0.015208466337 -789.138501270108 -0.003036429072 -789.138713956185 -0.000212686077 -789.138736318852 -0.000022362668 -789.138737309715 -0.000000990862 -789.138729205548 0.000008104167 -789.138723278894 0.000005926654 -789.138730181022 -0.000006902128 -789.138730398946 -0.000000217924 -789.138730480964 -0.000000082018 -789.138730545147 -0.000000064183 -789.138730555676 -0.000000010529 -789.138730556300 -0.000000000624 -789.138730556344 -0.000000000044 -789.138730556320 0.000000000023 -789.138730556 23 7.872189370652e+02 -3.759817330361e+03 1.226885372393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52503098e-01 1.10836300e+00 2.17720700e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.006123696 0.036407163 -0.000000150 0.054181012 -0.012539132 -0.000051890 -0.030123808 -0.034541916 -0.000038311 0.021555327 0.038169445 -0.000009104 0.023219619 0.014080064 -0.000028639 -0.034466853 0.015862623 0.000003578 -0.011092242 -0.019896086 -0.000092008 -0.016203031 0.011827124 0.000075998 -0.008121636 -0.003773607 0.000047122 0.019011005 0.000752686 -0.000017255 0.000581866 -0.019805497 0.000038679 0.002615515 -0.028222194 0.000132722 -0.008816728 -0.007487902 -0.000021407 -0.013556864 -0.014568138 -0.000036271 -0.010006265 0.012828728 0.000086259 -0.003651601 0.006345000 -0.000004795 0.003686743 -0.002055038 0.000000379 -0.003710309 -0.001640838 0.000007583 0.000809211 -0.007881675 -0.000001280 0.003987901 0.008028716 0.006253396 0.003977441 0.008110474 -0.006344606 0.054181012 0.015119036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.161076546972 -789.161627197468 -0.000550650497 -789.161624956650 0.000002240818 -789.161618827716 0.000006128934 -789.161628205097 -0.000009377380 -789.161633720148 -0.000005515051 -789.161643805298 -0.000010085151 -789.161643908219 -0.000000102921 -789.161643727793 0.000000180426 -789.161643930601 -0.000000202808 -789.161643973543 -0.000000042942 -789.161643974682 -0.000000001138 -789.161643975057 -0.000000000375 -789.161643975088 -0.000000000031 -789.161643975098 -0.000000000010 -789.161643975 15 7.859495898829e+02 -3.721966514661e+03 1.208846271932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.895996 -18.817776 -18.816359 -18.743077 -14.235756 -14.120973 -14.104899 -14.022202 -10.049217 -10.032063 -10.031327 -10.029103 -9.975916 -9.968368 -9.967095 -1.131025 -1.086784 -1.034211 -0.971712 -0.948224 -0.872282 -0.820052 -0.800251 -0.786476 -0.717329 -0.670586 -0.629636 -0.600202 -0.580057 -0.561316 -0.547113 -0.514227 -0.500621 -0.482615 -0.473881 -0.468841 -0.459360 -0.444984 -0.425627 -0.424102 -0.405556 -0.396222 -0.390548 -0.365100 -0.343383 -0.315735 -0.307258 -0.281962 -0.274690 -0.260142 -0.256481 -0.255474 -0.227770 -0.209987 -0.162584 -0.104942 -0.036234 -0.012595 -0.003416 0.026777 0.027222 0.040821 0.056403 0.066848 0.077556 0.086747 0.098391 0.100562 0.119587 0.127492 0.148561 0.148897 0.165342 0.186225 0.193117 0.193544 0.208443 0.219789 0.224674 0.228494 0.247829 0.264120 0.268416 0.271052 0.293255 0.298314 0.302310 0.315918 0.321774 0.324985 0.340395 0.363809 0.372082 0.382450 0.407484 0.411000 0.415007 0.415449 0.456783 0.472455 0.472977 0.505683 0.516079 0.528636 0.533846 0.541828 0.572695 0.581812 0.604099 0.613714 0.614298 0.634427 0.648212 0.656130 0.673932 0.703076 0.715247 0.742406 0.750398 0.755053 0.787156 0.789840 0.815591 0.822408 0.847849 0.869698 0.883431 0.916821 0.921559 0.966786 0.991709 1.027534 1.042303 1.056415 1.073591 1.122844 1.133575 1.185403 1.270386 1.305550 1.342061 1.398274 1.478768 1.550030 1.651864 1.688346 1.716616 22.239442 22.367382 22.412022 22.498848 22.504147 22.607876 22.676449 31.312681 31.363774 31.452989 31.519696 41.431911 41.455095 41.529614 41.540645 29.115428 29.116969 29.117123 29.117687 22.046886 22.044763 22.046536 22.046209 15.955043 15.957677 15.954678 15.953589 15.954883 15.957482 15.954521 2.452969 2.513950 1.914445 2.805443 2.603919 2.015810 2.060761 1.969600 1.960093 1.822396 1.897601 1.731984 1.951625 1.795123 1.879231 1.536922 2.397565 1.594781 1.978477 1.253420 1.679527 2.404216 1.626176 1.582434 1.519482 1.238370 1.228461 2.271759 2.475363 1.649647 1.648470 1.513527 2.465228 2.423569 2.013856 2.571867 1.652393 2.376614 2.158245 2.426378 2.076883 2.160056 2.085589 2.383130 1.714553 2.173380 2.933357 2.587622 2.262518 2.217600 1.781385 1.368927 1.622381 1.351684 1.769720 1.913096 1.026102 1.719742 2.093061 1.337363 2.407085 2.195028 2.014517 1.225715 2.089920 1.786029 2.011866 1.290991 2.156302 1.965737 1.361735 2.235495 2.141848 1.265739 2.287601 1.811525 1.547979 2.095686 1.791867 3.068392 2.272897 2.577975 1.613859 2.675482 1.968613 2.961523 2.924227 2.622726 2.248242 2.039256 2.279395 2.914850 2.095074 2.347730 2.297194 2.256181 2.481347 2.185176 2.383551 2.280369 2.516853 2.470698 2.491427 2.430874 2.542067 2.715690 2.637719 2.721533 2.572682 2.695231 2.737687 2.785441 2.864318 2.778839 2.751230 2.638263 2.527303 2.799446 2.781905 2.825703 3.065242 2.611588 2.913280 3.692524 3.701757 3.104560 3.985820 4.112739 4.920633 5.120629 5.440367 5.349165 57.407676 57.404349 57.400441 57.394790 57.402902 57.392639 57.387498 80.066920 80.094803 80.051655 80.069725 105.851677 105.843029 105.839174 105.845930 7.859495898828D+02 PT778.600S Tue Jun 6 20:13:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N C C C C C C C H H H H H H -0.199125 -0.224672 -0.200820 -0.202423 -0.072977 -0.301971 -0.089056 0.058404 0.146077 0.309120 -0.308432 0.034989 0.273663 -0.325908 -0.636447 0.348048 0.309861 0.299999 0.295050 0.243250 0.243370 0.00000 -14.12097 -14.10490 -14.02220 -10.04922 -10.03206 -10.03133 -10.02910 -9.97592 -9.96837 -9.96709 -1.13102 -1.08678 -1.03421 -0.97171 -0.94822 -0.87228 -0.82005 -0.80025 -0.78648 -0.71733 -0.67059 -0.62964 -0.60020 -0.58006 -0.56132 -0.54711 -0.51423 -0.50062 -0.48262 -0.47388 -0.46884 -0.45936 -0.44498 -0.42563 -0.42410 -0.40556 -0.39622 -0.39055 -0.36510 -0.34338 -0.31574 -0.30726 -0.28196 -0.27469 -0.26014 -0.25648 -0.25547 -0.22777 -0.20999 -0.16258 -0.10494 -0.03623 -0.01260 -0.00342 0.02678 0.02722 0.04082 0.05640 0.06685 0.07756 0.08675 0.09839 0.10056 0.11959 0.12749 0.14856 0.14890 0.16534 0.18623 0.19312 0.19354 0.20844 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85925 0.95904 0.89235 0.99599 1.19047 1.23341 0.19528 0.33856 0.44669 1.13252 0.85919 0.97626 0.84429 1.04776 1.25560 1.07737 0.22538 0.41906 0.39266 1.13279 0.85880 0.99360 0.93549 0.95651 1.26484 1.05474 0.23153 0.39970 0.37434 1.13279 0.85878 0.99431 0.93425 1.35650 0.87588 1.04362 0.44269 0.18806 0.37102 1.15926 0.83105 0.83302 0.68639 0.83968 0.99608 1.20676 0.03383 0.10388 0.42622 1.15912 0.83111 0.83035 0.71946 0.88940 1.01289 1.19817 0.07762 0.14830 0.44448 1.15986 0.83019 0.89378 0.77591 0.87879 1.11166 0.90491 -0.06632 0.32116 0.30188 1.15960 0.83055 0.89094 0.62789 0.97646 0.96567 0.98807 0.10922 0.08882 0.31061 1.17431 0.81407 0.77740 0.28212 0.93174 0.81981 0.84094 -0.04998 0.05009 0.19801 1.17443 0.81390 0.77998 0.34027 0.86444 0.81717 0.85862 -0.10071 -0.07747 0.21232 1.17435 0.81417 0.75649 0.53875 0.89107 0.95526 0.78232 0.02765 0.14370 0.22132 1.17449 0.81424 0.78992 0.19059 0.89270 0.80041 0.80553 0.08548 0.17707 0.17790 1.17435 0.81411 0.77972 0.24362 0.72048 0.88940 0.92668 -0.05350 0.01591 0.20188 1.17438 0.81417 0.76061 0.51332 0.94682 0.90701 0.76464 0.10739 0.09262 0.21870 1.17420 0.81448 0.73512 0.70620 0.90367 0.84116 0.96342 0.17634 0.11809 0.19378 0.47706 0.16680 0.50324 0.19502 0.50297 0.19797 0.49957 0.21130 0.50857 0.24742 0.50856 0.24740 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N C C C C C C C H H H H H H -0.243433 -0.230085 -0.202318 -0.197909 -0.116170 -0.310900 -0.111840 0.052169 0.161474 0.317054 -0.305092 0.091681 0.287346 -0.299653 -0.626465 0.356147 0.301740 0.299063 0.289135 0.244016 0.244041 0.00000 5.97426513e-02 9.80208582e-01 6.80776177e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1519 2.4914 0.0017 2.4961 -120.6762 -79.9266 -84.5512 32.6740 -0.0014 0.0040 -25.6248 15.1247 10.5001 32.6740 -0.0014 0.0040 -9.7179 -6.1910 -0.0715 2.4269 41.8030 -0.0129 -9.6113 3.3395 -0.0222 0.0075 -5408.8655 -776.0180 -85.4021 421.5675 -0.1626 110.1855 -0.0197 -0.0923 -0.0383 -872.0306 -727.3923 -154.4495 0.0210 -0.0080 -15.2702 0 -789.161644 6.022E-9 2.675E-4 -19.0514414,11.2448574,7.806584,24.2923284,-0.0010442,0.0029982 C01 [X(C7H6N4O4)] 0.0597427 0.9802086 0.0006808 @ -0.000582137 -0.000436024 0.000008001 0.000003698 -0.000034145 0.000014349 0.000169305 0.000144641 0.000057206 -0.000084127 0.000014585 0.000056395 -0.000742210 -0.000047092 0.000011246 0.001170245 0.000364170 0.000004754 0.000452600 0.000257512 0.000018023 -0.000027318 -0.000137269 -0.000162054 -0.000428000 -0.000059713 -0.000009205 0.000225648 0.000018954 0.000008487 0.000208104 -0.000129288 -0.000015081 -0.000433198 -0.000211383 -0.000039984 0.000460996 0.000643291 0.000030813 -0.000192535 -0.000193157 0.000018323 0.000192161 -0.000345663 0.000000569 -0.000115402 -0.000008534 -0.000000575 -0.000173479 -0.000077329 -0.000001378 0.000070700 -0.000132152 0.000000667 -0.000085859 -0.000000217 -0.000000650 -0.000044272 0.000184955 0.000022437 -0.000044918 0.000183856 -0.000022343 204.09929999999991 AuxInfo=1/0/N:15,11,14,10,13,9,12,7,6,5,8,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:21OO1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;s5;;s3s4;s6s7;s1s9;s10;s2s5s7;s1s8;s11s13;s5;s6;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000074139 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H6N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.09929999999991 0 1 AuxInfo=1/0/N:15,11,14,10,13,9,12,7,6,5,8,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:21OO1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;s5;;s3s4;s6s7;s1s9;s10;s2s5s7;s1s8;s11s13;s5;s6;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13400.inp" -scrdir="/scratch/" chk=000074139-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 000074139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 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 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 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 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| 0.001157 0.000266 0.003948 0.001411 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.698582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.0089681887 162 384 162 54 54 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 21 21 21 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 0 204.09929999999991 AuxInfo=1/0/N:15,11,14,10,13,9,12,7,6,5,8,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:21OO1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;s5;;s3s4;s6s7;s1s9;s10;s2s5s7;s1s8;s11s13;s5;s6;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.861884 0.000000 3.583609 9.352289 0.000000 2.704421 8.412964 2.303216 0.000000 4.162163 2.382159 7.743392 6.414535 0.000000 2.790932 3.500642 6.361553 5.032785 1.397385 0.000000 3.701531 2.437479 7.028286 6.384652 2.300583 2.277347 0.000000 2.426923 8.281856 1.297673 1.293054 6.541439 5.147978 6.047424 0.000000 2.425917 3.456524 5.900082 5.069714 2.220973 1.382781 1.345612 4.830988 0.000000 1.411598 4.827749 4.549710 4.086026 3.603966 2.464941 2.480066 3.589367 1.443966 0.000000 2.302142 5.620654 4.286057 4.554843 4.828149 3.816004 3.184815 3.682232 2.607549 1.394626 0.000000 4.615618 1.252826 8.128399 7.161151 1.447421 2.302673 1.432200 7.039141 2.228915 3.636444 4.555300 0.000000 1.401982 7.035003 2.318676 2.346669 5.516331 4.169639 4.715971 1.435672 3.586823 2.235915 2.263339 5.815702 0.000000 2.302467 6.957380 2.925814 3.686342 5.875117 4.672808 4.525671 2.576071 3.705753 2.273822 1.434119 5.829378 1.390988 0.000000 5.268623 3.029639 8.784942 7.187872 1.453622 2.521906 3.720794 7.527448 3.627103 4.941051 6.226289 2.602399 6.664981 7.184645 0.000000 2.622212 4.432953 6.015700 4.395867 2.138062 1.019516 3.266685 4.741475 2.185204 2.830723 4.224224 3.280803 4.013876 4.801814 2.805420 0.000000 3.344435 5.452901 5.198381 5.636008 5.138729 4.363231 3.121668 4.718073 3.013062 2.204660 1.087175 4.553835 3.322851 2.272598 6.585963 4.951958 0.000000 3.344659 7.891800 2.833920 4.231785 6.935307 5.754701 5.454986 2.976172 4.743279 3.332021 2.271802 6.807992 2.206463 1.086751 8.261638 5.883313 2.776201 0.000000 6.158511 2.561429 9.720913 8.222189 2.044493 3.367750 3.985137 8.487144 4.240207 5.645165 6.834250 2.629419 7.534075 7.917925 1.103146 3.826329 7.041925 8.974159 0.000000 5.443756 3.774930 8.851895 7.138417 2.130041 2.885208 4.324478 7.580971 4.077441 5.281454 6.598488 3.321618 6.830061 7.455854 1.105559 2.933671 7.035603 8.533796 1.795378 0.000000 5.443798 3.774661 8.851832 7.138505 2.130043 2.885156 4.324237 7.581098 4.077310 5.281352 6.598332 3.321466 6.830076 7.455741 1.105559 2.934035 7.035374 8.533660 1.795379 1.809774 0.000000 C7H6N4O4 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 0 204.09929999999991 AuxInfo=1/0/N:15,11,14,10,13,9,12,7,6,5,8,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:21OO1O1O1NNN2NC3C3C3C3C3C3CHHHHHH/rB:;;;;s5;;s3s4;s6s7;s1s9;s10;s2s5s7;s1s8;s11s13;s5;s6;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6820543 0.2750066 0.2367281 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= 5253 NPrTT= 27828 LenC2= 4621 LenP2D= 15861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.56D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -788.690353010894 -788.652590059302 0.037762951592 -786.413904303825 2.238685755477 -788.577231371529 -2.163327067704 -788.754146678376 -0.176915306847 -789.056337647794 -0.302190969418 -789.103834184019 -0.047496536225 -789.146687880714 -0.042853696694 -789.160171416859 -0.013483536145 -789.161352089532 -0.001180672674 -789.161560529536 -0.000208440004 -789.161606368292 -0.000045838756 -789.161614897330 -0.000008529038 -789.161620124235 -0.000005226905 -789.161622368613 -0.000002244378 -789.161641749418 -0.000019380805 -789.161640331961 0.000001417457 -789.161641888451 -0.000001556490 -789.161641953462 -0.000000065011 -789.161642016988 -0.000000063526 -789.161642028964 -0.000000011976 -789.161642030492 -0.000000001528 -789.161642030622 -0.000000000130 -789.161642030650 -0.000000000028 -789.161642030636 0.000000000014 -789.161642031 25 7.859495971938e+02 -3.721966444382e+03 1.208846236969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337977. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.84D-15 1.52D-09 XBig12= 1.14D+03 2.45D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.84D-15 1.52D-09 XBig12= 5.91D+02 8.61D+00. 63 vectors produced by pass 2 Test12= 8.84D-15 1.52D-09 XBig12= 1.53D+00 1.68D-01. 63 vectors produced by pass 3 Test12= 8.84D-15 1.52D-09 XBig12= 2.41D-03 6.52D-03. 58 vectors produced by pass 4 Test12= 8.84D-15 1.52D-09 XBig12= 8.29D-07 9.68D-05. 20 vectors produced by pass 5 Test12= 8.84D-15 1.52D-09 XBig12= 7.82D-11 1.87D-06. 2 vectors produced by pass 6 Test12= 8.84D-15 1.52D-09 XBig12= 2.96D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 332 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.260 1.151 133.718 0.012 0.009 51.015 531.191 -1.728 358.900 0.035 0.033 76.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.400S Tue Jun 6 20:16:45 2017 -18.89600 -18.81778 -18.81636 -18.74308 -14.23576 -14.12097 -14.10490 -14.02220 -10.04922 -10.03206 -10.03133 -10.02910 -9.97592 -9.96837 -9.96710 -1.13102 -1.08678 -1.03421 -0.97171 -0.94822 -0.87228 -0.82005 -0.80025 -0.78648 -0.71733 -0.67059 -0.62964 -0.60020 -0.58006 -0.56132 -0.54711 -0.51423 -0.50062 -0.48262 -0.47388 -0.46884 -0.45936 -0.44498 -0.42563 -0.42410 -0.40556 -0.39622 -0.39055 -0.36510 -0.34338 -0.31574 -0.30726 -0.28196 -0.27469 -0.26014 -0.25648 -0.25547 -0.22777 -0.20999 -0.16258 -0.10494 -0.03623 -0.01259 -0.00342 0.02678 0.02722 0.04082 0.05640 0.06685 0.07756 0.08675 0.09839 0.10056 0.11959 0.12749 0.14856 0.14889 0.16534 0.18622 0.19312 0.19354 0.20844 0.21979 0.22468 0.22849 0.24783 0.26412 0.26842 0.27105 0.29326 0.29831 0.30231 0.31592 0.32177 0.32499 0.34040 0.36381 0.37208 0.38245 0.40748 0.41100 0.41501 0.41545 0.45678 0.47246 0.47298 0.50568 0.51608 0.52863 0.53385 0.54183 0.57269 0.58181 0.60410 0.61371 0.61430 0.63443 0.64821 0.65613 0.67393 0.70308 0.71525 0.74241 0.75039 0.75506 0.78716 0.78984 0.81559 0.82241 0.84785 0.86970 0.88343 0.91682 0.92156 0.96679 0.99171 1.02753 1.04230 1.05641 1.07359 1.12284 1.13357 1.18540 1.27039 1.30555 1.34206 1.39828 1.47877 1.55003 1.65186 1.68835 1.71661 22.23944 22.36738 22.41202 22.49885 22.50415 22.60788 22.67645 31.31268 31.36377 31.45299 31.51970 41.43191 41.45510 41.52961 41.54065 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 O O O O N N N N C C C C C C C H H H H H H -0.243432 -0.230083 -0.202320 -0.197912 -0.116160 -0.310902 -0.111835 0.052171 0.161476 0.317045 -0.305098 0.091676 0.287345 -0.299646 -0.626473 0.356146 0.301746 0.299059 0.289138 0.244016 0.244042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N N N C C C C C C C -0.243432 -0.230083 -0.202320 -0.197912 -0.116160 0.045243 -0.111835 0.052171 0.161476 0.317045 -0.003352 0.091676 0.287345 -0.000587 0.150723 0.00000 6.66943184e-02 9.79764600e-01 6.80222011e-04 2.48260313e+02 1.15143538e+00 1.33718073e+02 1.16436848e-02 8.95852341e-03 5.10149045e+01 -8.2982 -0.7493 -0.0009 -0.0003 -0.0001 3.3027 36.6955 54.2831 65.2962 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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