Gaussian 09 GINC-KIMIK2072 CBGUSER 000069108 EM64L-G09RevD.01 3-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 106.059 0 1 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5791.inp" -scrdir="/scratch/" chk=000069108.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 000069108 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 4 4 5 5 6 6 7 4 7 8 8 12 13 5 8 6 9 7 10 11 1.3588 1.359 1.2601 1.4067 1.0149 1.0146 1.3755 1.4231 1.4152 1.0809 1.3755 1.0803 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 12 1 1 5 4 4 6 5 5 7 1 1 6 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 12 13 13 5 8 8 6 9 9 7 10 10 6 11 11 3 4 4 106.6187 121.9132 120.9067 117.18 110.5645 117.8843 131.5513 106.1308 126.5695 127.2997 106.1201 127.6067 126.2733 110.5661 115.6302 133.8037 118.5074 122.6279 118.8589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 12 12 13 13 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 10 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 4 7 7 8 8 8 8 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 5 8 6 11 2 4 2 4 6 9 6 9 2 3 2 3 7 10 7 10 1 11 1 11 -0.0053 179.9875 0.0093 -179.9932 179.525 0.3784 -0.448 -179.5946 -0.0006 179.9955 -179.9921 0.004 -179.0971 0.0124 0.8939 -179.9966 0.0061 179.9975 -179.9899 0.0015 -0.0097 179.9936 179.9988 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1663 LenP2D= 6394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.28D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01603 0.01604 0.01779 0.02037 0.02120 0.02165 0.02227 0.02314 0.02374 0.04884 0.13988 0.14901 0.16000 0.16024 0.16129 0.20990 0.22405 0.23165 0.25810 0.29386 0.34892 0.35918 0.35976 0.36310 0.40450 0.43863 0.44341 0.45193 0.45364 0.48249 0.52268 0.54309 0.80516 RFO step: Lambda=-2.93213743D-07. 1 2 0.00076427 0.00000035 0.00000186 0.00000184 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.68370 2.65393 2.39937 2.61745 1.92614 1.92460 2.62107 2.79912 2.73018 2.05478 2.61988 2.05597 2.05330 1.85713 2.11780 2.06548 2.09991 1.90850 2.07187 2.30282 1.87148 2.17801 2.23370 1.86821 2.21501 2.19997 1.91946 2.02117 2.34256 2.15503 2.11954 2.00861 0.00008 -3.14133 -0.00008 -3.14154 3.14128 -0.00009 0.00008 -3.14129 -0.00005 3.14154 3.14133 -0.00025 -3.14085 0.00053 0.00096 -3.14084 0.00000 -3.14156 3.14159 0.00002 0.00005 3.14148 -3.14157 -0.00014 0.00015 -0.00002 0.00005 0.00002 0.00002 0.00001 0.00007 -0.00018 0.00005 0.00001 0.00006 0.00002 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00004 -0.00011 0.00016 0.00003 0.00006 -0.00009 -0.00002 -0.00003 0.00005 0.00004 -0.00005 0.00001 -0.00006 0.00011 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00016 0.00001 0.00030 0.00009 -0.00013 0.00001 -0.00049 -0.00002 -0.00004 0.00004 -0.00003 -0.00005 -0.00001 0.00011 0.00025 -0.00036 0.00004 -0.00031 0.00027 -0.00003 0.00022 -0.00019 -0.00007 -0.00005 0.00011 0.00007 -0.00017 0.00011 -0.00011 0.00021 -0.00008 0.00003 -0.00001 -0.00003 -0.00003 0.00011 0.00002 0.00000 -0.00010 -0.00002 -0.00002 0.00003 0.00003 -0.00008 0.00000 -0.00014 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00052 0.00012 0.00002 -0.00021 -0.00005 0.00013 0.00005 -0.00005 0.00014 0.00007 -0.00001 0.00007 0.00007 0.00005 -0.00007 0.00005 0.00002 -0.00027 -0.00032 0.00059 0.00023 0.00024 -0.00046 -0.00005 -0.00021 0.00026 0.00005 -0.00018 0.00014 -0.00021 0.00030 -0.00009 -0.00025 -0.00023 0.00026 0.00010 0.00015 -0.00002 0.00003 -0.00014 0.00015 0.00011 0.00012 0.00008 -0.00038 -0.00022 -0.00035 -0.00018 0.00000 -0.00005 0.00005 0.00000 -0.00016 0.00004 -0.00011 0.00009 0.00040 -0.00004 0.00003 0.00009 0.00004 0.00000 0.00007 -0.00054 0.00012 0.00003 0.00003 0.00003 0.00002 0.00004 0.00004 0.00030 -0.00034 -0.00022 -0.00064 0.00086 0.00019 0.00046 -0.00065 -0.00012 -0.00026 0.00037 0.00011 -0.00035 0.00024 -0.00032 0.00051 -0.00018 -0.00022 -0.00024 0.00022 0.00007 0.00026 0.00000 0.00003 -0.00023 0.00014 0.00010 0.00016 0.00011 -0.00047 -0.00021 -0.00048 -0.00023 0.00000 -0.00004 0.00004 0.00000 -0.00014 0.00005 -0.00010 0.00009 2.68409 2.65390 2.39940 2.61754 1.92618 1.92460 2.62113 2.79859 2.73030 2.05481 2.61990 2.05600 2.05333 1.85717 2.11784 2.06577 2.09957 1.90828 2.07123 2.30368 1.87167 2.17847 2.23305 1.86810 2.21475 2.20034 1.91957 2.02082 2.34280 2.15471 2.12005 2.00843 -0.00014 -3.14157 0.00014 -3.14147 3.14154 -0.00010 0.00011 -3.14153 0.00009 -3.14155 3.14149 -0.00014 -3.14132 0.00031 0.00048 -3.14107 0.00000 3.14158 -3.14155 0.00003 -0.00009 3.14153 3.14152 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000052 0.002292 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.074014e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 4 4 5 5 6 6 7 4 7 8 8 12 13 5 8 6 9 7 10 11 1.4202 1.4044 1.2697 1.3851 1.0193 1.0185 1.387 1.4812 1.4447 1.0873 1.3864 1.088 1.0866 -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 = 0.0001|-DE/DX = -0.0002|-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 4 8 8 12 1 1 5 4 4 6 5 5 7 1 1 6 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 12 13 13 5 8 8 6 9 9 7 10 10 6 11 11 3 4 4 106.4059 121.341 118.3431 120.3159 109.3489 118.7093 131.9418 107.2277 124.7905 127.9818 107.0406 126.9104 126.0489 109.9769 115.8046 134.2186 123.4743 121.4407 115.0849 -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 = 0.0002|-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 = 0.0|-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 7 7 4 4 12 12 13 13 1 1 8 8 1 1 5 5 4 4 9 9 5 5 10 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 4 4 7 7 8 8 8 8 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 5 8 6 11 2 4 2 4 6 9 6 9 2 3 2 3 7 10 7 10 1 11 1 0.0048 -179.9851 -0.0048 -179.9972 179.9823 -0.0053 0.0047 -179.9828 -0.0031 -180.0027 179.9851 -0.0146 -179.9577 0.0301 0.055 -179.9571 0.0001 180.0018 -180.0002 0.0014 0.003 179.9934 180.0013 -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 0 106.059 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 3.551626 0.000000 2.737660 2.293180 0.000000 1.358768 2.355158 2.436437 0.000000 2.247493 3.015060 3.768298 1.375493 0.000000 2.247671 4.340438 4.600160 2.230826 1.415246 0.000000 1.358992 4.534108 4.081074 2.179297 2.230643 1.375459 0.000000 2.383278 1.260120 1.406682 1.423065 2.552207 3.638180 3.518017 0.000000 3.288548 2.974910 4.337138 2.198147 1.080873 2.241686 3.281852 2.969912 0.000000 3.286956 5.258028 5.675847 3.282581 2.244114 1.080327 2.194830 4.666411 2.729497 0.000000 2.069665 5.518516 4.752758 3.175706 3.302521 2.261724 1.080151 4.422429 4.337901 2.763803 0.000000 2.422102 3.217385 1.014943 2.658075 4.030931 4.568016 3.765140 2.125636 4.790962 5.642187 4.235197 0.000000 3.752038 2.540323 1.014613 3.364174 4.637491 5.569179 5.095117 2.115272 5.073711 6.637586 5.757269 1.732145 0.000000 5.0528713 1.6470365 1.2421577 -9.96881 -9.92246 -9.92170 -1.07405 -0.94713 -0.81846 -0.75869 -0.72333 -0.59806 -0.56939 -0.51802 -0.50788 -0.46891 -0.44226 -0.43748 -0.38450 -0.37811 -0.35588 -0.34908 -0.34460 -0.27329 -0.22636 -0.22045 -0.20358 -0.07791 -0.00640 0.06197 0.06542 0.09628 0.10883 0.11074 0.12633 0.13562 0.15026 0.19374 0.22453 0.24516 0.25256 0.25310 0.28216 0.29604 0.32626 0.32856 0.34185 0.34656 0.36415 0.38137 0.38578 0.41624 0.42052 0.45053 0.47030 0.50028 0.52072 0.54457 0.58590 0.61792 0.65775 0.70973 0.72658 0.76918 0.78637 0.79868 0.81415 0.86504 0.89884 0.92173 0.95399 1.00917 1.02525 1.10439 1.14036 1.19164 1.34729 1.36994 1.66842 1.72487 22.27162 22.41917 22.53490 22.62170 22.72043 31.45164 41.48389 41.56122 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 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 -18.85493 -18.72760 -14.01403 -10.00771 -9.97134 -9.96881 -9.92246 -9.92170 -1.07405 -0.94713 -0.81846 -0.75869 -0.72333 -0.59806 -0.56939 -0.51802 -0.50788 -0.46891 -0.44226 -0.43748 -0.38450 -0.37811 -0.35588 -0.34908 -0.34460 -0.27329 -0.22636 -0.22045 -0.20358 -0.07791 -0.00640 0.06197 0.06542 0.09628 0.10883 0.11074 0.12633 0.13562 0.15026 0.19374 0.22453 0.24516 0.25256 0.25310 0.28216 0.29604 0.32626 0.32856 0.34185 0.34656 0.36415 0.38137 0.38578 0.41624 0.42052 0.45053 0.47030 0.50028 0.52072 0.54457 0.58590 0.61792 0.65775 0.70973 0.72658 0.76918 0.78637 0.79868 0.81415 0.86504 0.89884 0.92173 0.95399 1.00917 1.02525 1.10439 1.14036 1.19164 1.34729 1.36994 1.66842 1.72487 22.27162 22.41917 22.53490 22.62170 22.72043 31.45164 41.48389 41.56122 0.58052 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.12024 0.00942 0.00205 0.05170 0.00194 0.01666 -0.00841 0.03525 -0.01781 -0.00775 -0.00657 -0.00005 0.00160 -0.00443 -0.00046 -0.03612 0.01413 0.00001 -0.00013 0.00004 0.00814 -0.00012 -0.00011 -0.04525 0.00114 0.04517 0.00503 -0.01128 0.00371 0.02799 0.00475 -0.00064 -0.01356 0.00312 -0.00427 -0.00285 0.02382 -0.00014 0.00034 -0.02369 0.00257 0.00661 -0.00866 -0.00627 -0.00045 -0.00418 0.00037 -0.00473 -0.01881 0.00006 0.00552 0.00740 -0.02056 -0.00900 0.00973 0.00174 0.00020 -0.00383 -0.00217 -0.02742 0.00431 0.00379 -0.00432 -0.00122 0.01442 0.00065 0.00134 0.00130 0.00108 -0.01303 -0.00135 -0.00804 -0.06891 0.13133 0.00041 0.00079 -0.00101 0.00094 -0.00114 -0.00169 -1.71415 -0.23948 0.45924 0.00000 0.00001 0.00000 -0.00006 -0.00005 -0.00001 0.00001 -0.15976 0.01258 0.00276 0.06949 0.00264 0.02261 -0.01139 0.04765 -0.02392 -0.01040 -0.00892 -0.00007 0.00216 -0.00583 -0.00063 -0.04848 0.01906 0.00001 -0.00017 0.00005 0.01084 -0.00017 -0.00014 -0.06100 0.00154 0.06053 0.00686 -0.01559 0.00513 0.03811 0.00592 -0.00077 -0.01861 0.00484 -0.00644 -0.00427 0.03099 -0.00021 0.00049 -0.03352 0.00522 0.01008 -0.01256 -0.00718 -0.00061 -0.00458 0.00051 -0.00760 -0.02916 0.00010 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0.00524 -0.00970 -0.01096 -0.03516 0.01496 0.02968 0.02277 0.11832 0.05791 0.00051 -0.06150 0.02852 -0.00009 -0.04099 -0.05340 -0.00013 -0.00033 0.00062 0.00477 -0.00033 0.00057 -0.89330 0.00164 -0.81265 -0.90392 -0.28997 1.11007 -0.44816 -0.14091 -0.87617 -0.63115 -0.45774 0.28228 0.16857 0.38656 0.00152 -0.00062 0.07761 -0.32380 -0.15815 -0.14068 -0.12219 -0.00276 0.58139 -0.01484 -0.45274 -0.04609 0.01196 -0.25361 0.16048 0.03587 0.27791 -0.65000 -0.80854 0.01806 -0.24116 -0.11445 -1.09798 -1.52025 -0.68348 -0.41570 -0.90320 -1.12357 0.14467 -1.02784 -0.32112 -0.60323 0.05132 0.75242 0.21789 -0.22110 -0.09606 -0.03461 -0.02067 -0.04465 -0.04188 0.00919 -0.03229 0.00483 -0.01704 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13228 0.85936 0.95467 0.86249 1.05928 1.19606 1.21474 0.17099 0.31159 0.44316 1.13250 0.85922 0.97251 0.85280 1.22328 1.12630 1.03375 0.37669 0.30239 0.38124 1.15913 0.83132 0.82444 0.73046 0.98452 0.96548 1.18710 0.22099 0.18286 0.55635 1.17430 0.81398 0.78032 0.26812 0.91954 0.78883 0.89758 -0.09250 -0.02578 0.22574 1.17432 0.81418 0.75651 0.51249 0.89619 0.96937 0.78162 0.03012 0.19285 0.22240 1.17433 0.81424 0.75691 0.46915 0.94458 0.90469 0.80310 0.11995 0.01095 0.25698 1.17440 0.81414 0.77618 0.44003 0.74888 0.97386 0.84756 0.05850 0.10749 0.22863 1.17449 0.81409 0.79339 0.20111 0.91418 0.84480 0.75783 0.14352 0.04414 0.16214 0.50965 0.19878 0.51252 0.22208 0.51356 0.22082 0.49344 0.18276 0.48948 0.17450 -2.7454 2.8934 0.0163 3.9886 -40.8973 -41.9628 -48.6588 8.7791 0.0365 -0.0405 2.9423 1.8768 -4.8192 8.7791 0.0365 -0.0405 -12.6545 5.1775 -0.0203 -6.2876 25.3804 -0.0323 2.1456 -1.1876 0.0483 -0.0301 -705.0900 -253.5201 -48.7441 52.8257 0.0632 11.5975 -0.0676 -0.0582 0.0462 -160.1804 -157.9531 -61.1222 -0.2619 0.0540 -7.8598 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 3.661719 0.000000 2.750665 2.338932 0.000000 1.420152 2.401703 2.419127 0.000000 2.290386 3.071000 3.768219 1.387008 0.000000 2.285773 4.431747 4.624677 2.279927 1.444749 0.000000 1.404401 4.662753 4.134296 2.261815 2.276682 1.386378 0.000000 2.496368 1.269690 1.385095 1.481233 2.619957 3.745189 3.660023 0.000000 3.335585 2.995275 4.327321 2.197077 1.087344 2.281045 3.333908 3.004705 0.000000 3.334686 5.342034 5.705991 3.333383 2.271336 1.087970 2.209291 4.772384 2.767341 0.000000 2.116949 5.658815 4.824451 3.266447 3.355291 2.281175 1.086562 4.575605 4.397040 2.786216 0.000000 2.349304 3.250330 1.019267 2.586474 3.967912 4.519626 3.742577 2.103809 4.727513 5.603281 4.240489 0.000000 3.768049 2.574070 1.018453 3.352774 4.646836 5.601809 5.152621 2.072475 5.072904 6.675140 5.830705 1.767519 0.000000 4.8885670 1.5866180 1.1978482 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= 90 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1661 LenP2D= 6360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.52D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 90 90 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -398.053841028089 -397.895727929493 0.158113098597 -398.159430294401 -0.263702364909 -398.183548455460 -0.024118161058 -398.218752150280 -0.035203694821 -398.225308220813 -0.006556070533 -398.225899613455 -0.000591392642 -398.225918111594 -0.000018498138 -398.225920743530 -0.000002631936 -398.225926749074 -0.000006005545 -398.225926667331 0.000000081743 -398.225926832657 -0.000000165325 -398.225926842098 -0.000000009441 -398.225926857822 -0.000000015724 -398.225926858431 -0.000000000608 -398.225926858444 -0.000000000013 -398.225926858448 -0.000000000005 -398.225926858454 -0.000000000006 -398.225926858 18 3.969377948022e+02 -1.632713511706e+03 4.870974837423e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 402653184 MDV= 394222669 LenX= 394222669 LenY= 394214128 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08011708e+00 1.13835733e+00 6.42671593e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 6 6 1 1 1 1 1 0.003644768 0.035015597 0.000027835 0.004731217 -0.021616150 0.000698294 -0.018191947 0.002007839 0.000557451 0.009565049 -0.017623768 0.000632736 0.004779417 -0.017487679 0.000049753 -0.016933306 -0.002696205 -0.000038406 -0.033428283 0.013595462 -0.000088421 0.052695320 0.016150056 -0.001884499 0.003374810 -0.003002767 0.000008001 -0.004242935 -0.002162013 -0.000004980 -0.004219514 0.002475488 -0.000040810 -0.004593492 0.003037262 0.000107312 0.002818897 -0.007693121 -0.000024266 0.052695320 0.013957727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -398.235235458467 -398.235280513505 -0.000045055038 -398.235271424309 0.000009089196 -398.235282358774 -0.000010934465 -398.235282618603 -0.000000259829 -398.235282699675 -0.000000081073 -398.235282704135 -0.000000004460 -398.235282704288 -0.000000000153 -398.235282704310 -0.000000000022 -398.235282704313 -0.000000000003 -398.235282704 10 3.964454708747e+02 -1.620427712169e+03 4.813161002551e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 402653184 MDV= 394222669 LenX= 394222669 LenY= 394214128 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= 4095 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 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 -18.847988 -18.735091 -14.023301 -10.015486 -9.973640 -9.972012 -9.926256 -9.924962 -1.034061 -0.945970 -0.831068 -0.746936 -0.705326 -0.593095 -0.555960 -0.517499 -0.506610 -0.471994 -0.437080 -0.415208 -0.381924 -0.373379 -0.356577 -0.351207 -0.340738 -0.266556 -0.231172 -0.221966 -0.209656 -0.079195 -0.010701 0.049997 0.053109 0.082065 0.099076 0.105966 0.119730 0.130566 0.140126 0.188549 0.218466 0.234210 0.243587 0.258112 0.279145 0.294834 0.309743 0.326920 0.330458 0.343545 0.363725 0.383027 0.385105 0.409483 0.418108 0.445947 0.450730 0.494619 0.495014 0.539296 0.574999 0.602961 0.638598 0.715760 0.722469 0.768381 0.785774 0.798595 0.805685 0.861836 0.892393 0.921028 0.960691 0.999858 1.033260 1.104362 1.143101 1.187135 1.342928 1.358724 1.651736 1.714993 22.270100 22.416048 22.526203 22.594744 22.699702 31.442279 41.479324 41.553292 29.116081 29.117925 22.046018 15.958340 15.956895 15.955085 15.955894 15.955004 2.488098 2.500101 2.134361 1.822269 1.819986 1.698560 1.684790 1.640542 1.424135 1.418525 1.666150 1.488952 1.399168 1.469488 1.552122 2.343812 2.265325 1.568214 1.883067 1.495473 2.398357 1.930315 1.691201 1.861437 2.068219 1.814449 1.672159 1.223459 1.365241 1.430016 1.551166 1.570735 1.784797 1.551294 1.167158 1.239135 1.382616 1.264955 2.231751 1.881595 1.407023 1.496162 1.814673 1.523916 1.888251 2.042502 1.454896 2.396757 2.660112 2.785867 2.020936 2.353334 2.333189 2.795463 2.518635 2.635562 2.719141 2.716807 2.639779 2.753208 2.770054 2.813549 2.768313 2.904342 3.056798 2.883828 2.905886 2.687005 2.666761 2.718895 3.364797 2.825440 5.178187 5.331644 57.410271 57.402583 57.400335 57.390464 57.386991 80.074193 105.845036 105.845107 3.964454708747D+02 PT233.400S Sat Jun 3 14:38:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C H H H H H -0.204629 -0.260700 -0.642656 0.249874 -0.350063 -0.254888 -0.169664 0.150318 0.291569 0.265403 0.265618 0.323800 0.336017 0.00000 -9.97201 -9.92626 -9.92496 -1.03406 -0.94597 -0.83107 -0.74694 -0.70533 -0.59309 -0.55596 -0.51750 -0.50661 -0.47199 -0.43708 -0.41521 -0.38192 -0.37338 -0.35658 -0.35121 -0.34074 -0.26656 -0.23117 -0.22197 -0.20966 -0.07919 -0.01070 0.05000 0.05311 0.08207 0.09908 0.10597 0.11973 0.13057 0.14013 0.18855 0.21847 0.23421 0.24359 0.25811 0.27915 0.29483 0.30974 0.32692 0.33046 0.34354 0.36373 0.38303 0.38511 0.40948 0.41811 0.44595 0.45073 0.49462 0.49501 0.53930 0.57500 0.60296 0.63860 0.71576 0.72247 0.76838 0.78577 0.79860 0.80569 0.86184 0.89239 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0.08107 0.11781 -0.67101 -0.88266 -0.00041 -0.31409 -0.00074 -1.74701 -0.87284 -0.60920 -0.69864 0.83393 -1.06486 0.79665 0.63457 -0.17113 -0.66793 0.05047 0.75175 -0.02489 -0.20904 -0.15388 -0.03923 -0.02204 0.05708 -0.03697 0.00639 -0.03281 0.00457 -0.01907 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13239 0.85930 0.95596 0.89229 1.03110 1.17014 1.21855 0.20344 0.33700 0.45895 1.13253 0.85919 0.97505 0.85642 1.22799 1.10386 1.03999 0.38349 0.29595 0.38597 1.15912 0.83132 0.82561 0.72632 0.99195 0.96927 1.18150 0.21920 0.17806 0.54331 1.17446 0.81400 0.77778 0.34297 0.89827 0.76117 0.87660 -0.08371 -0.02789 0.23636 1.17437 0.81421 0.75654 0.52434 0.88589 0.96152 0.77616 0.02668 0.18264 0.23128 1.17437 0.81427 0.75712 0.48045 0.93195 0.89689 0.79841 0.12205 0.01171 0.26185 1.17449 0.81417 0.77678 0.45550 0.73214 0.96203 0.83860 0.05425 0.10120 0.23698 1.17452 0.81415 0.79242 0.21011 0.89630 0.84965 0.75087 0.14752 0.04200 0.16459 0.50696 0.20793 0.50942 0.23168 0.50950 0.22745 0.48712 0.17124 0.48782 0.17465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C H H H H H -0.259114 -0.260453 -0.625658 0.229981 -0.333626 -0.249069 -0.146143 0.157859 0.285109 0.258899 0.263049 0.341635 0.337529 0.00000 -9.83935707e-01 1.15561653e+00 -1.39950769e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5009 2.9373 -0.0036 3.8577 -40.3445 -42.2511 -49.0673 9.0407 -0.0069 -0.0060 3.5431 1.6365 -5.1796 9.0407 -0.0069 -0.0060 -15.3879 5.2264 -0.0354 -7.3252 27.1650 -0.0507 2.1933 -1.1990 -0.0178 0.0296 -730.4142 -262.4215 -49.5745 60.2994 -0.1845 17.5266 0.1068 -0.1791 0.1750 -166.6394 -163.3664 -62.6223 0.0290 -0.0794 -5.4549 0 -398.2352827 6.476E-9 8.597E-5 2.634225,1.216714,-3.850939,6.7215304,-0.0051152,-0.0044735 C01 [X(C5H5N1O2)] -0.9839357 1.1556165 -0.0013995 @ -0.000078751 0.000172338 0.000016363 0.000084450 -0.000008270 0.000018009 0.000000734 -0.000050165 0.000000086 0.000322506 -0.000173046 0.000010213 0.000029844 0.000038144 -0.000002849 -0.000106454 -0.000023722 0.000001449 0.000050679 0.000000135 -0.000011084 -0.000279293 0.000025186 -0.000039485 -0.000069434 -0.000030810 0.000001992 0.000004137 -0.000039928 -0.000000512 0.000021570 0.000029632 0.000000820 0.000015056 0.000029356 0.000003050 0.000004956 0.000031151 0.000001947 106.059 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000069108 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30179.inp" -scrdir="/scratch/" chk=000069108-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 000069108 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000336 0.000088 0.003420 0.001171 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.710382e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 344.4308216398 90 212 90 29 29 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 3.661719 0.000000 2.750665 2.338933 0.000000 1.420151 2.401704 2.419127 0.000000 2.290385 3.071000 3.768219 1.387008 0.000000 2.285773 4.431748 4.624678 2.279927 1.444749 0.000000 1.404401 4.662754 4.134297 2.261816 2.276683 1.386379 0.000000 2.496368 1.269691 1.385095 1.481233 2.619957 3.745189 3.660023 0.000000 3.335585 2.995276 4.327322 2.197078 1.087344 2.281045 3.333909 3.004706 0.000000 3.334686 5.342035 5.705992 3.333384 2.271337 1.087970 2.209291 4.772384 2.767341 0.000000 2.116950 5.658816 4.824452 3.266448 3.355291 2.281176 1.086562 4.575605 4.397040 2.786217 0.000000 2.349304 3.250330 1.019267 2.586473 3.967912 4.519627 3.742577 2.103809 4.727514 5.603281 4.240488 0.000000 3.768049 2.574071 1.018453 3.352774 4.646836 5.601810 5.152621 2.072475 5.072905 6.675141 5.830705 1.767520 0.000000 C5H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;;s1;s4;s5;s1s6;s2s3s4;s5;s6;s7;s3;s3;/rC:;;;;;;;;;;;;; 4.8885661 1.5866176 1.1978480 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= 1711 NPrTT= 8961 LenC2= 1661 LenP2D= 6360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.52D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 90 90 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -398.065745794756 -397.880066570377 0.185679224379 -398.121036022560 -0.240969452183 -398.223092323293 -0.102056300733 -398.229670607766 -0.006578284473 -398.234753313688 -0.005082705923 -398.235222382220 -0.000469068532 -398.235246272351 -0.000023890131 -398.235253100878 -0.000006828527 -398.235254074850 -0.000000973972 -398.235283686308 -0.000029611458 -398.235283688195 -0.000000001887 -398.235283753117 -0.000000064922 -398.235283761454 -0.000000008337 -398.235283770604 -0.000000009150 -398.235283770920 -0.000000000317 -398.235283770940 -0.000000000020 -398.235283770943 -0.000000000003 -398.235283771 18 3.964454546210e+02 -1.620427614171e+03 4.813160541392e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 939524096 MDV= 931093433 LenX= 931093433 LenY= 931084892 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= 4095 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9327366. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.21D-15 2.38D-09 XBig12= 2.00D+02 1.19D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.21D-15 2.38D-09 XBig12= 6.68D+01 2.04D+00. 39 vectors produced by pass 2 Test12= 4.21D-15 2.38D-09 XBig12= 4.55D-01 1.49D-01. 39 vectors produced by pass 3 Test12= 4.21D-15 2.38D-09 XBig12= 2.48D-04 3.43D-03. 31 vectors produced by pass 4 Test12= 4.21D-15 2.38D-09 XBig12= 3.47D-08 2.48D-05. 4 vectors produced by pass 5 Test12= 4.21D-15 2.38D-09 XBig12= 2.03D-12 2.70D-07. 1 vectors produced by pass 6 Test12= 4.21D-15 2.38D-09 XBig12= 2.11D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 192 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.482 -0.144 71.448 0.003 0.000 27.817 170.861 -9.843 165.819 0.016 -0.003 38.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT199.500S Sat Jun 3 14:39:54 2017 -18.84799 -18.73509 -14.02330 -10.01549 -9.97364 -9.97201 -9.92626 -9.92496 -1.03406 -0.94597 -0.83107 -0.74694 -0.70533 -0.59310 -0.55596 -0.51750 -0.50661 -0.47199 -0.43708 -0.41521 -0.38192 -0.37338 -0.35658 -0.35121 -0.34074 -0.26656 -0.23117 -0.22197 -0.20966 -0.07919 -0.01070 0.05000 0.05311 0.08206 0.09907 0.10597 0.11973 0.13057 0.14013 0.18855 0.21847 0.23421 0.24359 0.25811 0.27914 0.29483 0.30974 0.32692 0.33046 0.34354 0.36373 0.38303 0.38510 0.40949 0.41811 0.44595 0.45073 0.49462 0.49501 0.53930 0.57500 0.60296 0.63860 0.71576 0.72247 0.76838 0.78577 0.79860 0.80569 0.86184 0.89239 0.92103 0.96069 0.99986 1.03326 1.10436 1.14310 1.18713 1.34293 1.35872 1.65174 1.71499 22.27010 22.41605 22.52620 22.59474 22.69970 31.44228 41.47932 41.55329 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C H H H H H -0.259115 -0.260453 -0.625659 0.229988 -0.333629 -0.249062 -0.146148 0.157856 0.285109 0.258897 0.263051 0.341636 0.337529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.259115 -0.260453 0.053506 0.229988 -0.048520 0.009835 0.116902 0.157856 0.00000 9.75309233e-01 -1.16291059e+00 5.82673230e-04 9.24817921e+01 -1.44465447e-01 7.14484677e+01 2.81933159e-03 2.67417048e-04 2.78165300e+01 -5.6308 -4.3096 0.0010 0.0010 0.0012 3.6841 90.1615 176.5362 184.2039 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 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 90.1584 176.5357 184.2033 387.1105 478.8501 530.1683 558.3666 589.4899 617.9784 634.3434 732.3223 739.7995 842.0219 869.6776 881.4810 901.0345 1003.6415 1037.2352 1056.2041 1122.7948 1141.3244 1206.8009 1346.4902 1360.4255 1474.3194 1573.6618 1592.4166 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0.174399e+01 0.241544 0.556175 3 0.169810e+01 0.229963 0.529508 4 0.118262e+01 0.072846 0.167734 5 0.111011e+01 0.045364 0.104455 6 0.108393e+01 0.034999 0.080589 7 0.107247e+01 0.030387 0.069968 8 0.106174e+01 0.026019 0.059912 9 0.105339e+01 0.022589 0.052013 0.100000e+01 0.000000 0.000000 0.459862e+08 7.662628 17.643852 0.284735e+06 5.454441 12.559315 000069108 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4790 -2.9558 0.0015 3.8578 -39.8686 -42.6647 -49.0673 8.9390 -0.0017 0.0019 3.9983 1.2022 -5.2004 8.9390 -0.0017 0.0019 6.5087 -11.4182 -0.0049 5.6095 -27.8189 0.0046 -5.5638 -1.1017 0.0068 0.0018 -725.6631 -264.5569 -49.5739 56.8227 -0.0076 19.6627 0.0028 0.0020 0.0001 -168.9556 -163.9757 -62.5414 0.0152 -0.0072 -4.8836 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