Gaussian 09 GINC-KIMIK2034 CBGUSER 000149334 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 153.07080319999994 0 1 AuxInfo=1/0/N:11,9,7,10,8,1,5,4,6,2,3/E:(10,11)/CRV:3.3,4.3,5.3,7.2,10.1,11.1/rA:17FO1O1NN2NC3C3CC3CHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s4;s1s5s8;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27296.inp" -scrdir="/scratch/" chk=000149334.chk nprocshared=4 mem=7GB #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 000149334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 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 (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 1 2 3 4 4 4 5 5 6 7 8 9 9 9 11 11 11 10 6 6 7 8 9 7 10 8 11 10 12 13 14 15 16 17 1.334 1.265 1.265 1.3671 1.3663 1.4461 1.3145 1.3724 1.3991 1.4774 1.3752 1.0916 1.093 1.093 1.095 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 2 2 3 4 4 5 4 4 6 4 4 4 12 12 13 1 1 5 7 7 7 15 15 16 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 8 9 9 10 3 8 8 5 11 11 6 10 10 12 13 14 13 14 14 5 8 8 15 16 17 16 17 17 107.4545 126.0862 126.4592 104.756 120.3728 119.8151 119.8121 111.7979 122.2555 125.9465 123.6969 104.8294 131.4737 110.6729 108.944 108.9333 108.0753 108.0749 112.1449 124.0108 124.8271 111.1621 110.2885 111.1467 111.1488 107.4992 107.4974 109.121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 7 7 2 2 3 3 4 4 4 5 5 5 4 4 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 10 10 8 8 8 8 11 11 11 11 11 11 10 10 10 10 5 11 5 11 6 10 6 10 12 13 14 12 13 14 4 11 1 8 4 10 4 10 15 16 17 15 16 17 1 5 1 5 -0.0047 -179.9902 -179.9326 0.0819 179.9278 -0.0006 -0.1447 179.927 0.0243 118.7176 -118.662 -179.8902 -61.1968 61.4235 0.0078 179.9927 -179.9468 -0.0082 -179.9038 0.0037 0.0653 179.9729 179.9316 -60.943 60.807 -0.0518 119.0736 -119.1764 179.9435 0.0054 0.023 -179.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2927 LenP2D= 10680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.19D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01065 0.01082 0.01643 0.01689 0.01704 0.02045 0.02194 0.02311 0.02424 0.07198 0.07462 0.07705 0.07753 0.10147 0.15081 0.16000 0.16003 0.16030 0.16045 0.16305 0.18463 0.24401 0.25000 0.25000 0.25002 0.25118 0.27136 0.34151 0.34264 0.34273 0.34301 0.34471 0.34498 0.34881 0.37179 0.39760 0.40953 0.45298 0.48400 0.49239 0.53997 0.55074 0.60540 0.75178 0.76894 RFO step: Lambda=-6.06387575D-06. 1 2 3 0.00126983 0.00000165 0.00000000 0.00000801 0.00000788 0.00000788 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.58960 2.44395 2.46654 2.62308 2.67811 2.79148 2.58651 2.57083 2.69558 2.82533 2.66215 2.07897 2.07930 2.07932 2.07863 2.08909 2.08907 1.85973 2.19455 2.22890 1.83910 2.16687 2.05098 2.06533 1.94556 2.17900 2.15862 2.18342 1.82748 2.27228 1.88590 1.92908 1.92911 1.91943 1.91945 1.88116 2.11120 2.21909 1.95290 1.88066 1.95807 1.95809 1.89143 1.89150 1.88212 0.00002 3.14159 -3.14143 0.00013 3.14135 -0.00005 -0.00038 3.14140 0.00067 2.10168 -2.10040 -3.14076 -1.03974 1.04136 0.00002 -3.14154 3.14159 -0.00006 3.13960 -0.00222 0.00163 -3.14020 3.14087 -1.06174 1.06020 -0.00076 2.07982 -2.08143 -3.14158 0.00007 0.00021 -3.14132 -0.00093 -0.00028 -0.00058 0.00031 -0.00003 -0.00002 -0.00053 0.00050 -0.00005 0.00020 0.00074 0.00009 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00011 0.00006 -0.00017 0.00025 -0.00023 -0.00003 0.00011 -0.00009 -0.00002 0.00015 0.00004 0.00004 -0.00021 -0.00021 0.00018 0.00032 -0.00013 -0.00019 0.00028 -0.00001 -0.00001 -0.00016 -0.00016 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00014 0.00014 0.00000 -0.00014 0.00014 0.00000 0.00000 0.00000 0.00001 0.00019 0.00018 -0.00018 -0.00018 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00132 0.00037 -0.00071 0.00181 -0.00017 -0.00067 -0.00164 0.00087 0.00162 0.00015 0.00055 0.00049 0.00003 0.00003 0.00017 0.00010 0.00010 -0.00034 0.00020 0.00014 0.00036 -0.00022 -0.00034 0.00044 0.00016 -0.00131 0.00115 0.00072 0.00014 -0.00085 -0.00023 0.00020 0.00021 -0.00051 -0.00052 0.00083 -0.00060 0.00091 -0.00031 0.00031 -0.00017 -0.00018 -0.00021 -0.00020 0.00042 -0.00002 -0.00002 0.00010 0.00010 -0.00007 0.00004 -0.00019 -0.00009 -0.00002 -0.00067 0.00063 0.00013 -0.00052 0.00078 -0.00001 -0.00001 0.00000 0.00003 0.00140 0.00127 -0.00111 -0.00124 -0.00004 -0.00020 0.00011 -0.00004 -0.00019 0.00011 -0.00001 -0.00005 0.00010 0.00007 -0.00100 -0.00069 -0.00071 -0.00054 -0.00037 0.00016 -0.00052 0.00062 -0.00116 0.00032 0.00066 -0.00020 -0.00012 -0.00012 -0.00016 -0.00013 -0.00013 -0.00013 0.00012 0.00001 0.00007 0.00065 0.00015 -0.00080 0.00047 -0.00040 -0.00007 -0.00033 0.00034 -0.00001 0.00071 0.00049 0.00049 -0.00176 -0.00176 0.00177 0.00174 -0.00099 -0.00075 0.00143 0.00002 0.00002 -0.00093 -0.00094 0.00033 -0.00001 0.00000 -0.00005 -0.00005 0.00004 0.00001 0.00009 0.00005 -0.00004 -0.00146 0.00137 -0.00010 -0.00151 0.00132 0.00000 0.00000 0.00002 0.00000 0.00041 0.00046 -0.00045 -0.00040 0.00006 -0.00016 0.00029 0.00006 -0.00016 0.00029 -0.00003 0.00000 -0.00007 -0.00004 -0.00233 -0.00032 -0.00142 0.00126 -0.00054 -0.00050 -0.00216 0.00150 0.00046 0.00047 0.00121 0.00029 -0.00009 -0.00009 0.00001 -0.00003 -0.00003 -0.00047 0.00032 0.00015 0.00044 0.00047 -0.00015 -0.00032 0.00062 -0.00170 0.00108 0.00039 0.00048 -0.00086 0.00048 0.00069 0.00070 -0.00227 -0.00227 0.00260 0.00113 -0.00007 -0.00106 0.00174 -0.00015 -0.00016 -0.00114 -0.00114 0.00075 -0.00003 -0.00002 0.00005 0.00006 -0.00002 0.00004 -0.00010 -0.00004 -0.00007 -0.00213 0.00200 0.00003 -0.00203 0.00210 0.00000 -0.00001 0.00002 0.00003 0.00181 0.00173 -0.00155 -0.00164 0.00002 -0.00035 0.00040 0.00002 -0.00035 0.00040 -0.00004 -0.00005 0.00003 0.00002 2.58727 2.44363 2.46511 2.62434 2.67757 2.79098 2.58435 2.57233 2.69604 2.82579 2.66336 2.07926 2.07921 2.07923 2.07864 2.08906 2.08905 1.85925 2.19488 2.22906 1.83954 2.16734 2.05084 2.06501 1.94618 2.17729 2.15971 2.18380 1.82796 2.27142 1.88638 1.92977 1.92981 1.91717 1.91718 1.88376 2.11233 2.21901 1.95184 1.88240 1.95792 1.95793 1.89029 1.89035 1.88287 0.00000 3.14156 -3.14138 0.00019 3.14133 -0.00001 -0.00049 3.14136 0.00060 2.09956 -2.09840 -3.14073 -1.04177 1.04346 0.00002 -3.14155 -3.14157 -0.00002 3.14142 -0.00050 0.00007 3.14134 3.14088 -1.06209 1.06059 -0.00074 2.07947 -2.08103 3.14156 0.00002 0.00024 -3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000933 0.000209 0.004516 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.275305e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 4 5 5 6 7 8 9 9 9 11 11 11 10 6 6 7 8 9 7 10 8 11 10 12 13 14 15 16 17 1.3704 1.2933 1.3052 1.3881 1.4172 1.4772 1.3687 1.3604 1.4264 1.4951 1.4087 1.1001 1.1003 1.1003 1.1 1.1055 1.1055 -DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 7 2 2 3 4 4 5 4 4 6 4 4 4 12 12 13 1 1 5 7 7 7 15 15 16 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 8 9 9 10 3 8 8 5 11 11 6 10 10 12 13 14 13 14 14 5 8 8 15 16 17 16 17 17 106.5544 125.7387 127.7068 105.3729 124.1525 117.5127 118.3345 111.4726 124.8475 123.6799 125.1007 104.707 130.1923 108.0539 110.5279 110.53 109.9754 109.9767 107.7825 120.9626 127.1444 111.893 107.7538 112.189 112.1905 108.3712 108.3747 107.8378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 7 7 2 2 3 3 4 4 4 5 5 5 4 4 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 10 10 8 8 8 8 11 11 11 11 11 11 10 10 10 5 11 5 11 6 10 6 10 12 13 14 12 13 14 4 11 1 8 4 10 4 10 15 16 17 15 16 17 1 5 1 0.0012 179.9996 -179.9908 0.0076 179.9862 -0.003 -0.0219 179.9888 0.0382 120.4175 -120.3438 -179.9521 -59.5728 59.6658 0.0012 -179.9972 -180.0001 -0.0032 179.8861 -0.1275 0.0932 180.0796 179.9584 -60.8331 60.7447 -0.0434 119.1651 -119.2571 180.0006 0.004 0.0121 -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 = 0.0|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 0 153.07080319999994 AuxInfo=1/0/N:11,9,7,10,8,1,5,4,6,2,3/E:(10,11)/CRV:3.3,4.3,5.3,7.2,10.1,11.1/rA:17FO1O1NN2NC3C3CC3CHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s4;s1s5s8;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.896422 0.000000 4.313102 2.195189 0.000000 3.467003 3.571320 2.786274 0.000000 2.389811 4.260653 4.537052 2.220684 0.000000 3.063926 1.265023 1.265024 2.438280 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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 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13097 0.86129 1.03188 0.90018 1.33140 1.21008 1.39019 0.41376 0.35509 0.47976 1.13272 0.85883 0.98939 0.92715 1.07095 1.18503 1.04929 0.28124 0.32842 0.36218 1.13267 0.85890 0.98277 0.92825 1.35831 0.89910 1.06630 0.43298 0.17155 0.38431 1.15912 0.83102 0.83528 0.65992 0.98665 1.00623 1.13420 0.06198 0.07086 0.39709 1.15972 0.83034 0.88814 0.73123 0.98195 1.06854 0.90165 0.03433 0.14623 0.29542 1.15950 0.83058 0.89506 0.57100 1.00361 0.97190 0.99971 0.16745 0.05275 0.30285 1.17432 0.81422 0.78070 0.22581 0.89905 0.85704 0.82606 -0.07837 0.08773 0.18967 1.17402 0.81426 0.75645 0.18647 0.80177 0.89811 0.97723 -0.05568 0.02126 0.22295 1.17418 0.81435 0.73871 0.70277 0.98829 0.74750 0.98632 0.18648 0.06639 0.23237 1.17426 0.81415 0.77456 0.24901 0.86141 0.80602 0.88480 0.08243 0.10962 0.17051 1.17411 0.81434 0.72487 0.70069 0.87897 0.95430 0.93945 0.15397 0.25152 0.18585 0.51600 0.23936 0.51070 0.22187 0.51071 0.22185 0.50572 0.21190 0.50922 0.24447 0.50924 0.24445 5.5632 3.8318 -0.0029 6.7551 -68.6230 -67.0927 -60.0855 7.8016 0.0090 -0.0032 -3.3559 -1.8256 5.1816 7.8016 0.0090 -0.0032 38.3495 1.4868 0.0008 2.4655 0.6324 -0.0100 -8.7007 -3.5478 -0.0087 -0.0012 -1215.6071 -730.4582 -66.2330 11.8244 0.0733 20.4820 0.0074 -0.0212 0.0197 -347.2076 -204.5814 -123.5880 -0.0166 -0.0038 -2.5631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.07080319999994 AuxInfo=1/0/N:11,9,7,10,8,1,5,4,6,2,3/E:(10,11)/CRV:3.3,4.3,5.3,7.2,10.1,11.1/rA:17FO1O1NN2NC3C3CC3CHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s4;s1s5s8;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.921236 0.000000 4.442413 2.295983 0.000000 3.578554 3.657669 2.860857 0.000000 2.376318 4.253894 4.611578 2.278393 0.000000 3.156765 1.293282 1.305235 2.523492 3.684810 0.000000 3.481495 4.554142 4.198991 1.388073 1.368722 3.629065 0.000000 2.488735 2.326304 2.346421 1.417196 2.294464 1.426439 2.248598 0.000000 4.989117 4.426215 2.810388 1.477187 3.699657 3.140901 2.550317 2.598334 0.000000 1.370355 2.933865 3.699048 2.237573 1.360427 2.571570 2.170580 1.408749 3.685207 0.000000 4.857260 6.022792 5.396715 2.556112 2.525544 5.022412 1.495100 3.699553 3.105300 3.616413 0.000000 5.658247 5.462485 3.907691 2.097541 3.963719 4.193166 2.630132 3.450438 1.100141 4.297406 2.601472 0.000000 5.340429 4.410145 2.597432 2.129015 4.302406 3.157160 3.264354 2.932679 1.100321 4.123680 3.857838 1.802242 0.000000 5.340933 4.412050 2.599636 2.129047 4.302316 3.158073 3.263989 2.933267 1.100328 4.124033 3.857030 1.802262 1.777903 0.000000 4.951119 6.597301 6.273544 3.415455 2.591150 5.733863 2.109071 4.334625 4.167027 3.895619 1.099964 3.700864 4.896449 4.895404 0.000000 5.499534 6.440209 5.598907 2.920609 3.258692 5.375520 2.169304 4.153350 3.136687 4.239242 1.105499 2.463695 3.641166 4.053307 1.788450 0.000000 5.499993 6.440591 5.598649 2.920088 3.259201 5.375055 2.169314 4.153142 3.135682 4.239524 1.105489 2.463011 4.052907 3.639155 1.788481 1.786885 0.000000 1.5804938 1.0269976 0.6274492 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2919 LenP2D= 10590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.58D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -607.547777980791 -607.647278114009 -0.099500133218 -607.738215208621 -0.090937094612 -606.451716612562 1.286498596059 -607.663364935680 -1.211648323118 -607.847030947973 -0.183666012293 -607.850961451051 -0.003930503079 -607.852402407359 -0.001440956308 -607.852675697307 -0.000273289948 -607.852697656374 -0.000021959067 -607.852754080848 -0.000056424474 -607.852753950826 0.000000130022 -607.852754230841 -0.000000280015 -607.852754216772 0.000000014069 -607.852754275303 -0.000000058531 -607.852754283398 -0.000000008096 -607.852754283655 -0.000000000257 -607.852754283661 -0.000000000005 -607.852754283671 -0.000000000010 -607.852754284 19 6.062516093877e+02 -2.705502555954e+03 8.513984999383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29190205. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18871291e+00 1.50753481e+00 -1.15274812e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.009465736 -0.028188648 -0.000022324 -0.020395144 -0.036572565 -0.000010409 0.002278434 0.048891248 -0.000020650 0.017914868 0.024875563 -0.000057154 -0.017830820 -0.050637433 -0.000024416 -0.008929703 -0.008240841 0.000043050 0.021575246 0.030714319 0.000026177 -0.014274930 -0.000092600 -0.000014277 0.003304560 0.011942227 0.000038496 0.015376847 -0.008999292 0.000064245 0.008304297 -0.002933905 -0.000009897 0.007356717 -0.001879584 -0.000004207 -0.005230125 0.007163967 0.000644916 -0.005234476 0.007190122 -0.000654449 -0.000066795 -0.004213980 -0.000003947 0.002667334 0.005483458 -0.004310760 0.002649426 0.005497942 0.004315607 0.050637433 0.015022599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -607.867230600909 -607.867921094152 -0.000690493243 -607.867925878519 -0.000004784366 -607.867915787141 0.000010091377 -607.867927942516 -0.000012155375 -607.867929912846 -0.000001970330 -607.867918276842 0.000011636004 -607.867918420612 -0.000000143770 -607.867918405626 0.000000014987 -607.867918426561 -0.000000020935 -607.867918426743 -0.000000000182 -607.867918426886 -0.000000000143 -607.867918426917 -0.000000000031 -607.867918426921 -0.000000000004 -607.867918427 14 6.053675107573e+02 -2.677249517918e+03 8.379448923045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29188347. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 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 -24.309233 -18.803062 -18.801974 -14.224776 -14.112807 -14.034067 -10.046943 -10.018672 -10.016851 -9.970334 -9.938274 -1.147577 -1.114321 -0.995373 -0.956252 -0.868300 -0.784686 -0.721065 -0.695528 -0.640605 -0.581119 -0.561231 -0.511503 -0.493303 -0.490063 -0.469800 -0.454990 -0.442998 -0.425041 -0.422041 -0.410527 -0.401801 -0.388779 -0.361770 -0.353948 -0.283304 -0.274132 -0.269828 -0.258530 -0.245276 -0.242428 -0.139994 -0.051636 -0.002524 0.020902 0.046120 0.060137 0.064834 0.081895 0.094312 0.105168 0.116165 0.131058 0.153974 0.158454 0.163351 0.183547 0.195819 0.201132 0.230551 0.246433 0.247725 0.264725 0.266897 0.281469 0.297967 0.324663 0.336988 0.343374 0.351833 0.362260 0.372719 0.390574 0.432003 0.464024 0.487032 0.515716 0.523947 0.536242 0.554018 0.573239 0.608571 0.613517 0.642281 0.679219 0.727954 0.736742 0.777645 0.789059 0.804495 0.850350 0.860953 0.868629 0.908388 0.908995 0.959910 0.975834 1.009093 1.012875 1.063361 1.079756 1.091231 1.109589 1.167495 1.270388 1.319283 1.357476 1.431942 1.551852 1.730887 1.924288 22.321240 22.385059 22.511594 22.560475 22.592673 31.322376 31.425713 31.495311 41.448438 41.545823 52.955678 37.167072 29.116875 29.117052 22.047194 22.045555 22.045970 15.956400 15.954738 15.957055 15.957042 15.955472 3.630662 2.482537 1.846586 2.793234 2.107481 1.956622 1.707321 1.733571 2.100053 1.870914 1.853625 2.284697 1.413393 2.495582 1.973854 1.477794 2.466320 1.909113 1.652477 1.183203 1.336458 1.215116 1.799815 2.996977 1.821726 2.083537 2.464113 2.334971 1.813966 2.557613 2.600528 2.042670 2.270738 2.734477 1.863423 1.883359 2.827194 1.462321 1.411499 1.927129 0.897535 2.219573 1.738043 1.702158 1.239295 1.810583 1.271056 2.158265 1.910842 1.303153 1.612109 1.250000 2.424636 1.886767 2.398255 2.018097 2.098698 1.453189 2.040683 2.056639 1.371089 2.045569 3.149113 3.418816 3.531224 2.333253 2.098491 2.138871 2.259866 2.175423 2.127334 2.288299 2.306771 2.592365 2.471729 2.314680 2.541043 2.682881 2.618381 2.639221 3.002486 2.782018 3.272383 2.804014 2.695468 3.037252 2.537159 2.869905 2.704206 3.231890 2.564763 2.675207 2.688629 2.874010 3.934106 3.767787 4.187368 4.914819 5.354601 6.393801 57.401322 57.410160 57.393068 57.393796 57.386473 80.067394 80.071875 80.070760 105.851726 105.838969 135.435338 6.053675107573D+02 PT453.200S 2017-07-30T18:43:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O N N N C C C C C H H H H H H -0.104589 -0.185193 -0.215146 -0.142356 -0.037543 0.045586 0.223778 0.203148 -0.637355 0.073228 -0.778069 0.244647 0.267425 0.267445 0.282372 0.246305 0.246318 0.00000 -14.03407 -10.04694 -10.01867 -10.01685 -9.97033 -9.93827 -1.14758 -1.11432 -0.99537 -0.95625 -0.86830 -0.78469 -0.72106 -0.69553 -0.64061 -0.58112 -0.56123 -0.51150 -0.49330 -0.49006 -0.46980 -0.45499 -0.44300 -0.42504 -0.42204 -0.41053 -0.40180 -0.38878 -0.36177 -0.35395 -0.28330 -0.27413 -0.26983 -0.25853 -0.24528 -0.24243 -0.13999 -0.05164 -0.00252 0.02090 0.04612 0.06014 0.06483 0.08189 0.09431 0.10517 0.11616 0.13106 0.15397 0.15845 0.16335 0.18355 0.19582 0.20113 0.23055 0.24643 0.24772 0.26473 0.26690 0.28147 0.29797 0.32466 0.33699 0.34337 0.35183 0.36226 0.37272 0.39057 0.43200 0.46402 0.48703 0.51572 0.52395 0.53624 0.55402 0.57324 0.60857 0.61352 0.64228 0.67922 0.72795 0.73674 0.77764 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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 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13101 0.86126 1.03332 0.90616 1.34975 1.17355 1.39037 0.43310 0.35797 0.48609 1.13279 0.85878 0.99434 0.93483 1.10865 1.11743 1.05141 0.31073 0.30998 0.36993 1.13276 0.85884 0.98843 0.93576 1.35273 0.86659 1.06759 0.44865 0.18430 0.39476 1.15923 0.83100 0.83340 0.70309 0.96620 0.98778 1.11994 0.08021 0.09219 0.40111 1.15980 0.83028 0.89255 0.75407 0.98306 1.04127 0.89546 0.04686 0.16090 0.30420 1.15961 0.83054 0.89174 0.62252 0.98486 0.95621 0.98574 0.16374 0.04960 0.30923 1.17443 0.81426 0.78117 0.26170 0.88719 0.83264 0.81118 -0.08597 0.06582 0.19926 1.17416 0.81431 0.75404 0.24738 0.78069 0.86604 0.96814 -0.07205 0.02112 0.23337 1.17424 0.81437 0.73836 0.71530 0.98116 0.73009 0.98361 0.18510 0.06695 0.23140 1.17433 0.81418 0.77472 0.27152 0.85985 0.78965 0.86980 0.07904 0.09821 0.17553 1.17415 0.81437 0.72408 0.71214 0.86191 0.95563 0.93479 0.14320 0.24874 0.19072 0.51236 0.24969 0.50666 0.22142 0.50668 0.22150 0.50323 0.21428 0.50440 0.25053 0.50441 0.25056 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O N N N C C C C C H H H H H H -0.122581 -0.188862 -0.230402 -0.174155 -0.068457 0.046201 0.258314 0.212800 -0.620570 0.093172 -0.759734 0.237949 0.271914 0.271814 0.282491 0.245071 0.245034 0.00000 2.28440134e+00 1.64448182e+00 1.17121853e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8064 4.1799 0.0030 7.1544 -68.1514 -66.7127 -60.7951 7.7001 -0.0131 0.0043 -2.9316 -1.4930 4.4246 7.7001 -0.0131 0.0043 44.8241 7.9954 -0.0084 4.5709 1.4274 0.0308 -7.8022 -3.2618 -0.0038 -0.0060 -1257.2628 -760.8235 -67.3914 10.2746 -0.2630 15.6541 0.1384 -0.1825 0.1160 -360.5813 -212.2668 -130.1948 0.0532 -0.0726 -3.8072 0 -607.8679184 9.422E-9 4.19E-4 -2.1796058,-1.1099929,3.2895987,5.7247988,-0.0097638,0.0032277 C01 [X(C5H6F1N3O2)] 2.2844013 1.6444818 0.0011712 @ 0.000333798 0.000888346 0.000001658 0.000218522 0.000177310 0.000173159 0.000211856 -0.000556863 0.000166960 -0.000097741 0.000266884 0.000019412 0.000734420 0.000697024 -0.000013029 -0.000420457 0.000236122 -0.000483315 -0.000289341 -0.000854985 0.000000492 -0.000304349 0.000906530 0.000112810 -0.000613853 -0.000232864 -0.000003160 -0.000553564 -0.001788113 0.000022322 -0.000076650 0.000077099 -0.000005166 0.000030591 0.000192512 0.000003681 0.000280101 0.000008673 -0.000131115 0.000277341 0.000012830 0.000133745 0.000169399 0.000131057 -0.000000599 0.000050383 -0.000080489 -0.000062731 0.000049545 -0.000081075 0.000064876 153.07080319999994 AuxInfo=1/0/N:11,9,7,10,8,1,5,4,6,2,3/E:(10,11)/CRV:3.3,4.3,5.3,7.2,10.1,11.1/rA:17FO1O1NN2NC3C3CC3CHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s4;s1s5s8;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000149334 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H6FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 153.07080319999994 0 1 AuxInfo=1/0/N:11,9,7,10,8,1,5,4,6,2,3/E:(10,11)/CRV:3.3,4.3,5.3,7.2,10.1,11.1/rA:17FO1O1NN2NC3C3CC3CHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s4;s1s5s8;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21732.inp" -scrdir="/scratch/" chk=000149334-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 000149334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 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 (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| 0.001790 0.000430 0.005270 0.001630 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.989577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 626.0692278100 122 288 122 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.07080319999994 AuxInfo=1/0/N:11,9,7,10,8,1,5,4,6,2,3/E:(10,11)/CRV:3.3,4.3,5.3,7.2,10.1,11.1/rA:17FO1O1NN2NC3C3CC3CHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s4;s1s5s8;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.921237 0.000000 4.442412 2.295982 0.000000 3.578554 3.657668 2.860857 0.000000 2.376317 4.253894 4.611578 2.278394 0.000000 3.156764 1.293281 1.305236 2.523492 3.684810 0.000000 3.481494 4.554142 4.198991 1.388074 1.368721 3.629064 0.000000 2.488734 2.326304 2.346422 1.417196 2.294463 1.426440 2.248597 0.000000 4.989116 4.426215 2.810388 1.477186 3.699656 3.140901 2.550316 2.598334 0.000000 1.370354 2.933865 3.699048 2.237574 1.360427 2.571570 2.170580 1.408749 3.685207 0.000000 4.857260 6.022792 5.396716 2.556113 2.525543 5.022412 1.495100 3.699553 3.105301 3.616414 0.000000 5.658247 5.462485 3.907692 2.097541 3.963719 4.193166 2.630132 3.450438 1.100142 4.297406 2.601472 0.000000 5.340429 4.410144 2.597433 2.129015 4.302406 3.157160 3.264354 2.932679 1.100320 4.123681 3.857838 1.802242 0.000000 5.340933 4.412051 2.599637 2.129047 4.302316 3.158074 3.263989 2.933267 1.100329 4.124033 3.857030 1.802262 1.777904 0.000000 4.951119 6.597301 6.273545 3.415456 2.591150 5.733864 2.109072 4.334625 4.167027 3.895620 1.099964 3.700864 4.896450 4.895404 0.000000 5.499533 6.440209 5.598908 2.920610 3.258692 5.375520 2.169305 4.153351 3.136688 4.239243 1.105499 2.463695 3.641167 4.053308 1.788450 0.000000 5.499992 6.440591 5.598650 2.920088 3.259201 5.375055 2.169313 4.153142 3.135682 4.239524 1.105488 2.463011 4.052907 3.639155 1.788481 1.786885 0.000000 C5H6FN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.07080319999994 AuxInfo=1/0/N:11,9,7,10,8,1,5,4,6,2,3/E:(10,11)/CRV:3.3,4.3,5.3,7.2,10.1,11.1/rA:17FO1O1NN2NC3C3CC3CHHHHHH/rB:;;;;s2s3;s4s5;s4s6;s4;s1s5s8;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 1.5804942 1.0269976 0.6274492 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= 3081 NPrTT= 16180 LenC2= 2919 LenP2D= 10590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.58D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -607.554099910089 -607.648602517716 -0.094502607627 -607.755166453210 -0.106563935495 -606.279394143294 1.475772309916 -607.654852384520 -1.375458241225 -607.858543352898 -0.203690968378 -607.864844648134 -0.006301295236 -607.867457941819 -0.002613293685 -607.867898664686 -0.000440722867 -607.867940115181 -0.000041450495 -607.867955004869 -0.000014889687 -607.867954472492 0.000000532376 -607.867955242359 -0.000000769867 -607.867955234216 0.000000008144 -607.867955250689 -0.000000016473 -607.867955252764 -0.000000002075 -607.867955253626 -0.000000000862 -607.867955253674 -0.000000000048 -607.867955253670 0.000000000005 -607.867955254 19 6.053672713926e+02 -2.677249026606e+03 8.379445721496e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29188547. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29179528. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 3.68D+02 1.45D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 3.25D+02 4.44D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 1.03D+00 1.45D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 1.38D-03 4.39D-03. 39 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 2.02D-07 6.20D-05. 11 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 5.24D-11 1.08D-06. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 1.23D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 256 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.784 3.410 97.522 -0.007 0.004 42.474 256.684 10.263 254.989 -0.042 0.017 64.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT417.200S 2017-07-30T18:45:16.000+02:00 -24.30925 -18.80308 -18.80198 -14.22478 -14.11281 -14.03407 -10.04695 -10.01867 -10.01686 -9.97033 -9.93828 -1.14759 -1.11433 -0.99538 -0.95626 -0.86830 -0.78468 -0.72107 -0.69553 -0.64061 -0.58112 -0.56123 -0.51151 -0.49331 -0.49007 -0.46980 -0.45499 -0.44300 -0.42505 -0.42205 -0.41053 -0.40180 -0.38879 -0.36177 -0.35397 -0.28331 -0.27414 -0.26984 -0.25854 -0.24527 -0.24244 -0.14000 -0.05164 -0.00253 0.02089 0.04609 0.06013 0.06483 0.08187 0.09431 0.10516 0.11613 0.13104 0.15397 0.15843 0.16335 0.18351 0.19579 0.20111 0.23048 0.24641 0.24770 0.26468 0.26685 0.28146 0.29792 0.32465 0.33693 0.34330 0.35174 0.36223 0.37269 0.39053 0.43198 0.46397 0.48702 0.51572 0.52394 0.53625 0.55402 0.57323 0.60859 0.61350 0.64229 0.67921 0.72799 0.73673 0.77762 0.78904 0.80450 0.85034 0.86095 0.86862 0.90838 0.90896 0.95987 0.97581 1.00909 1.01292 1.06336 1.07983 1.09123 1.10959 1.16748 1.27037 1.31923 1.35740 1.43193 1.55187 1.73093 1.92425 22.32123 22.38504 22.51159 22.56047 22.59267 31.32238 31.42571 31.49530 41.44843 41.54581 52.95566 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O N N N C C C C C H H H H H H -0.122526 -0.188806 -0.230380 -0.173909 -0.068468 0.046254 0.258107 0.212679 -0.620672 0.093078 -0.759791 0.237978 0.271932 0.271832 0.282523 0.245103 0.245067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F O O N N N C C C C C -0.122526 -0.188806 -0.230380 -0.173909 -0.068468 0.046254 0.258107 0.212679 0.161070 0.093078 0.012902 0.00000 2.45395395e+00 -1.37861776e+00 -1.01871135e-03 1.19783520e+02 3.40967000e+00 9.75217545e+01 -7.13274200e-03 4.40732587e-03 4.24742388e+01 -4.2750 -0.0006 -0.0001 0.0002 8.8659 9.3309 54.2694 93.9500 129.7675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2157 93.9425 129.7590 154.1431 189.0118 189.5886 246.1318 283.2808 320.1475 357.2080 382.8651 410.1813 568.6849 610.7936 627.6107 645.8969 667.4834 705.1081 745.5469 854.8567 992.7506 1040.7918 1045.7410 1114.8312 1122.4624 1162.4902 1265.3442 1313.4519 1336.3699 1366.0449 1395.9991 1401.7433 1443.8913 1454.1568 1467.7662 1474.5369 1482.6738 1498.6811 1530.6173 2990.7479 3027.1794 3067.9699 3125.2989 3128.6748 3140.0130 8.0197 3.4532 1.0965 1.1657 3.1061 9.5113 6.0148 4.4818 3.0095 6.7847 8.3874 7.7164 7.4110 4.5708 7.7683 6.6171 7.1625 12.4171 12.2225 4.4962 1.8522 3.8968 1.4854 3.2474 1.3231 3.5025 9.6423 7.6018 10.0393 6.0014 3.2282 1.3299 1.3345 1.0410 1.3779 1.0425 1.3390 2.2190 11.5945 1.0393 1.0328 1.0981 1.1022 1.0970 1.1027 0.0139 0.0180 0.0109 0.0163 0.0654 0.2014 0.2147 0.2119 0.1817 0.5101 0.7244 0.7649 1.4121 1.0047 1.8028 1.6265 1.8802 3.6373 4.0028 1.9359 1.0755 2.4870 0.9571 2.3780 0.9822 2.7887 9.0959 7.7267 10.5635 6.5983 3.7067 1.5396 1.6393 1.2969 1.7490 1.3355 1.7343 2.9365 16.0043 5.4771 5.5765 6.0895 6.3431 6.3268 6.4056 1.3543 1.8474 0.2560 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