Gaussian 09 GINC-KIMIK2109 CBGUSER 000122887 EM64L-G09RevD.01 27-Aug-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 154.10179999999997 0 1 AuxInfo=1/0/N:11,5,9,10,6,7,12,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.2,11.1/rA:21OO1N2C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s2s3;s5;s5;s6;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32072.inp" -scrdir="/scratch/" chk=000122887.chk nprocshared=8 mem=21GB #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 000122887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 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 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 4 5 12 8 12 6 7 11 13 14 9 15 10 16 9 10 17 18 19 20 21 1.3611 1.4267 1.1767 1.3985 1.1792 1.3949 1.3948 1.5139 1.0974 1.0955 1.395 1.086 1.3949 1.0866 1.3947 1.3948 1.0871 1.087 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 1 1 6 1 1 1 11 11 13 4 4 9 4 4 10 3 3 9 6 6 8 7 7 8 5 5 5 19 19 20 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 5 12 6 7 7 11 13 14 13 14 14 9 15 15 10 16 16 9 10 10 8 17 17 8 18 18 19 20 21 20 21 21 117.0766 112.7024 120.0087 119.9969 119.9943 109.0138 111.8453 109.184 107.4261 109.7702 109.5715 120.0036 122.328 117.6458 120.0038 120.3247 119.6715 119.9871 120.0072 120.0057 119.9935 119.3745 120.63 119.9991 119.3434 120.6574 110.9915 110.6062 110.6315 108.7982 108.8255 106.871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 2 2 12 12 3 3 11 11 -1 -2 180.0313 estimate D2E/DX2|estimate D2E/DX2 179.9925 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 5 5 4 4 4 12 12 1 1 7 7 1 1 6 6 1 1 1 13 13 13 14 14 14 4 4 15 15 4 4 16 16 3 3 10 10 3 3 9 9 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 4 5 5 5 8 8 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 6 7 11 13 14 9 10 9 15 9 15 10 16 10 16 19 20 21 19 20 21 19 20 21 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 18 -29.9912 149.9344 -150.6006 -31.9538 89.4856 90.0008 -90.0131 179.9385 -1.8337 0.0129 178.2407 -179.9347 0.0781 -0.0091 -179.9963 -179.4038 -58.5399 59.6807 59.2189 -179.9171 -61.6966 -59.853 61.011 179.2315 -0.01 179.4838 -178.3195 1.1743 0.0024 -179.8661 179.9897 0.1212 179.9895 0.5021 0.0033 -179.4841 -179.9856 -0.1189 0.0005 179.8672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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= 4095 NPrTT= 21189 LenC2= 3776 LenP2D= 13281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.60D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00611 0.01710 0.01864 0.02062 0.02156 0.02157 0.02157 0.02159 0.02160 0.02173 0.02233 0.02340 0.02762 0.04731 0.05579 0.05647 0.05744 0.05801 0.11110 0.13623 0.14262 0.15975 0.16000 0.16003 0.16011 0.16022 0.16115 0.16213 0.21762 0.22050 0.23113 0.23981 0.24810 0.25726 0.29455 0.31176 0.33991 0.34171 0.34233 0.34356 0.34407 0.35154 0.35206 0.35312 0.35599 0.36993 0.42283 0.43318 0.44910 0.46550 0.46741 0.46855 0.48738 0.54175 1.12629 1.24537 RFO step: Lambda=-2.84455338D-06. 1 2 3 0.00165051 0.00000275 0.00000000 0.00001252 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.64617 2.79282 2.31407 2.61925 2.28068 2.68072 2.68133 2.88361 2.09669 2.09681 2.66530 2.06618 2.65222 2.06711 2.67950 2.68992 2.06836 2.06799 2.08836 2.08450 2.08457 2.05929 3.12984 2.17818 2.01417 2.09084 1.86364 1.90899 1.90810 1.94254 1.94342 1.89664 2.09058 2.11572 2.07689 2.10010 2.07019 2.11290 2.10188 2.09852 2.08278 2.10418 2.09735 2.08166 2.09789 2.10124 2.08405 1.92067 1.93213 1.93118 1.89386 1.89350 1.89151 3.14264 3.01656 0.00702 -3.13536 3.13689 -1.04239 1.03241 1.58664 -1.55592 3.14140 -0.00017 0.00063 -3.14095 -3.14132 -0.00020 -0.00048 3.14065 3.13509 -1.05466 1.04269 1.05278 -3.13696 -1.03962 -1.06637 1.02707 3.12442 -0.00015 -3.14112 3.14143 0.00046 -0.00016 3.14103 -3.14127 -0.00008 3.14015 -0.00207 -0.00048 3.14049 -3.13999 0.00199 0.00064 -3.14056 -0.00021 0.00006 -0.00015 -0.00027 -0.00142 -0.00011 0.00005 0.00003 0.00001 -0.00004 0.00001 0.00005 -0.00014 0.00004 0.00001 0.00028 0.00010 0.00008 0.00001 0.00005 0.00006 -0.00017 0.00002 -0.00006 0.00010 -0.00004 0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00004 0.00009 -0.00013 0.00002 0.00003 -0.00004 0.00021 0.00003 -0.00024 0.00012 -0.00011 0.00000 0.00011 -0.00007 -0.00004 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00010 0.00005 -0.00005 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00047 0.00008 -0.00114 -0.00094 -0.00010 0.00007 -0.00014 -0.00007 -0.00007 0.00002 -0.00004 -0.00020 0.00000 0.00004 0.00026 0.00006 0.00004 -0.00003 0.00001 0.00002 -0.00036 -0.00160 0.00031 -0.00025 -0.00006 -0.00035 -0.00038 0.00001 0.00018 0.00014 0.00037 -0.00002 0.00033 -0.00032 0.00005 -0.00009 0.00004 0.00037 -0.00006 -0.00031 0.00020 -0.00012 -0.00008 0.00014 0.00000 -0.00013 0.00005 -0.00009 0.00013 -0.00002 -0.00002 -0.00006 0.00078 0.00056 0.00074 0.00099 -0.00120 -0.00140 -0.00117 0.00001 0.00002 0.00029 0.00038 0.00003 0.00012 -0.00033 -0.00018 -0.00009 0.00006 0.00087 0.00082 0.00078 0.00144 0.00139 0.00135 0.00075 0.00070 0.00066 -0.00006 0.00011 -0.00014 0.00002 0.00018 0.00001 0.00003 -0.00014 0.00016 -0.00001 0.00014 -0.00002 -0.00022 -0.00005 -0.00020 -0.00004 -0.00032 0.00003 -0.00016 0.00046 -0.00018 -0.00021 0.00006 0.00017 0.00002 -0.00009 0.00003 0.00014 -0.00014 0.00008 -0.00004 0.00039 0.00018 0.00016 0.00005 0.00010 0.00009 -0.00031 0.00010 -0.00035 0.00055 -0.00020 0.00037 0.00012 -0.00029 0.00011 -0.00034 0.00002 0.00012 0.00033 -0.00045 0.00001 0.00019 -0.00019 0.00056 0.00011 -0.00066 0.00035 -0.00048 0.00013 0.00038 -0.00029 -0.00010 0.00015 -0.00024 0.00009 0.00001 0.00014 -0.00015 -0.00019 0.00119 -0.00445 -0.00330 0.00093 0.00135 0.00128 0.00046 -0.00059 0.00094 0.00017 -0.00026 -0.00102 -0.00090 -0.00020 0.00018 0.00088 0.00224 0.00220 0.00192 0.00181 0.00176 0.00148 0.00193 0.00189 0.00160 0.00007 -0.00108 0.00082 -0.00033 0.00008 0.00106 -0.00064 0.00034 -0.00086 0.00028 0.00019 0.00132 0.00078 -0.00019 -0.00026 -0.00123 -0.00028 0.00050 -0.00008 -0.00067 -0.00112 -0.00032 0.00013 0.00004 -0.00005 -0.00016 0.00005 0.00010 -0.00034 0.00009 -0.00001 0.00066 0.00024 0.00020 0.00002 0.00011 0.00012 -0.00067 -0.00150 -0.00005 0.00030 -0.00026 0.00002 -0.00026 -0.00028 0.00029 -0.00020 0.00039 0.00010 0.00067 -0.00077 0.00006 0.00010 -0.00016 0.00092 0.00005 -0.00098 0.00055 -0.00060 0.00005 0.00052 -0.00029 -0.00023 0.00020 -0.00034 0.00022 -0.00001 0.00012 -0.00020 0.00059 0.00175 -0.00370 -0.00231 -0.00027 -0.00005 0.00011 0.00047 -0.00057 0.00122 0.00055 -0.00022 -0.00090 -0.00123 -0.00038 0.00008 0.00094 0.00312 0.00302 0.00269 0.00325 0.00316 0.00283 0.00268 0.00259 0.00226 0.00002 -0.00097 0.00068 -0.00031 0.00026 0.00107 -0.00061 0.00020 -0.00070 0.00027 0.00033 0.00130 0.00056 -0.00024 -0.00047 -0.00127 2.64589 2.79331 2.31399 2.61858 2.27956 2.68041 2.68146 2.88365 2.09664 2.09664 2.66535 2.06628 2.65188 2.06720 2.67950 2.69057 2.06860 2.06819 2.08838 2.08461 2.08469 2.05862 3.12834 2.17814 2.01447 2.09058 1.86366 1.90873 1.90783 1.94283 1.94323 1.89703 2.09068 2.11639 2.07612 2.10016 2.07029 2.11274 2.10280 2.09857 2.08181 2.10473 2.09674 2.08171 2.09842 2.10094 2.08382 1.92087 1.93179 1.93140 1.89385 1.89363 1.89130 3.14323 3.01830 0.00332 -3.13767 3.13662 -1.04244 1.03252 1.58711 -1.55649 -3.14056 0.00037 0.00041 3.14134 3.14063 -0.00058 -0.00039 3.14158 3.13820 -1.05163 1.04538 1.05603 -3.13381 -1.03679 -1.06369 1.02966 3.12668 -0.00013 3.14110 -3.14108 0.00015 0.00010 -3.14108 3.14130 0.00012 3.13944 -0.00179 -0.00016 -3.14139 -3.13943 0.00175 0.00017 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001424 0.000165 0.007885 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.858947e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 4 5 12 8 12 6 7 11 13 14 9 15 10 16 9 10 17 18 19 20 21 1.4003 1.4779 1.2246 1.386 1.2069 1.4186 1.4189 1.5259 1.1095 1.1096 1.4104 1.0934 1.4035 1.0939 1.4179 1.4234 1.0945 1.0943 1.1051 1.1031 1.1031 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0014|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 1 1 6 1 1 1 11 11 13 4 4 9 4 4 10 3 3 9 6 6 8 7 7 8 5 5 5 19 19 20 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 5 12 6 7 7 11 13 14 13 14 14 9 15 15 10 16 16 9 10 10 8 17 17 8 18 18 19 20 21 20 21 21 117.9886 179.3268 124.8005 115.4034 119.796 106.7786 109.3772 109.3264 111.2992 111.35 108.6694 119.7811 121.2218 118.9971 120.3268 118.6132 121.06 120.4288 120.2365 119.3347 120.5608 120.169 119.2701 120.2005 120.392 119.4075 110.0465 110.7027 110.6486 108.51 108.4898 108.3753 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 2 12 3 11 -1 180.0603 -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 D32 D33 D34 D35 D36 D37 D38 D39 5 5 4 4 4 12 12 1 1 7 7 1 1 6 6 1 1 1 13 13 13 14 14 14 4 4 15 15 4 4 16 16 3 3 10 10 3 3 9 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 4 5 5 5 8 8 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 6 7 11 13 14 9 10 9 15 9 15 10 16 10 16 19 20 21 19 20 21 19 20 21 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 0.4023 -179.6429 179.7304 -59.7246 59.1529 90.908 -89.1477 -180.011 -0.01 0.0361 180.0371 180.0155 -0.0113 -0.0273 179.9459 179.6273 -60.4275 59.7417 60.3201 -179.7347 -59.5656 -61.0984 58.8468 179.0159 -0.0086 180.0272 -180.0095 0.0262 -0.0092 -180.032 180.0182 -0.0046 179.9171 -0.1183 -0.0277 -180.0631 -179.9083 0.1143 0.0366 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,5,9,10,6,7,12,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.2,11.1/rA:21OO1N2C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s2s3;s5;s5;s6;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.814774 0.000000 5.549295 2.355884 0.000000 1.361061 5.542168 4.188235 0.000000 1.426672 7.354881 6.327161 2.378152 0.000000 2.386889 5.054370 3.693762 1.394891 2.783617 0.000000 2.386655 5.054739 3.693923 1.394785 3.613994 2.415860 0.000000 4.150782 3.170313 1.398513 2.789721 4.965112 2.415880 2.415921 0.000000 3.658754 3.900558 2.418873 2.416132 4.153090 1.394967 2.789722 1.394742 0.000000 3.658480 3.901058 2.419185 2.415948 4.749689 2.789619 1.394858 1.394819 2.415901 0.000000 2.394693 8.524259 7.651280 3.603922 1.513884 4.249794 4.597417 6.279263 5.593107 5.861475 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13219 0.85949 0.93625 0.88713 1.02754 1.13006 1.32412 0.19051 0.29143 0.46600 1.13255 0.85909 0.99150 0.81264 1.10720 1.17236 1.10683 0.32357 0.34466 0.26226 1.15938 0.83069 0.85822 0.69086 0.95772 1.05585 1.04921 0.00798 0.24830 0.18946 1.17437 0.81403 0.77710 0.25724 0.78198 0.93617 0.85661 -0.03813 -0.01653 0.10703 1.17433 0.81422 0.74783 0.58694 0.88812 0.77106 0.96121 0.07179 0.08426 0.16173 1.17428 0.81411 0.74897 0.51184 0.93221 0.90206 0.82427 0.05036 0.16806 0.22865 1.17431 0.81410 0.75054 0.52513 0.92154 0.90352 0.82094 0.04715 0.17874 0.21950 1.17428 0.81400 0.75805 0.38187 0.80535 0.93575 0.87733 -0.11832 -0.05142 0.12940 1.17433 0.81402 0.74954 0.54167 0.92591 0.89432 0.81903 0.08101 0.17023 0.21337 1.17434 0.81406 0.75184 0.52629 0.93119 0.89105 0.81659 0.08641 0.14604 0.21134 1.17419 0.81430 0.72717 0.67606 0.88830 0.93196 0.91525 0.14870 0.21223 0.20048 1.17444 0.81405 0.79305 0.22688 0.80976 0.87514 0.89190 0.10523 0.13348 0.13305 0.51893 0.26992 0.52196 0.26600 0.51931 0.22467 0.51476 0.22737 0.51681 0.23449 0.51625 0.23140 0.51210 0.27693 0.51241 0.25510 0.51210 0.25829 -2.6504 1.1423 -0.1315 2.8891 -71.2783 -65.9302 -72.2261 -7.7143 -2.6844 -5.8446 -1.4667 3.8813 -2.4146 -7.7143 -2.6844 -5.8446 -20.0761 -9.1093 -3.5541 8.8808 6.0637 -11.1692 -0.2879 -0.7932 -0.5552 -9.0867 -3005.8956 -356.0269 -270.5805 -72.6557 -39.2343 21.1885 -8.8577 15.6383 3.3368 -561.7661 -582.3624 -101.7300 -32.4938 0.9611 2.5923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,5,9,10,6,7,12,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.2,11.1/rA:21OO1N2C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s2s3;s5;s5;s6;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.049524 0.000000 5.618572 2.431409 0.000000 1.400291 6.653405 4.222027 0.000000 1.477895 8.921359 6.516115 2.467263 0.000000 2.498112 6.071287 3.722255 1.418578 2.906869 0.000000 2.383018 6.063312 3.715467 1.418897 3.740986 2.454796 0.000000 4.232964 3.817437 1.386050 2.835979 5.156117 2.456317 2.450691 0.000000 3.761944 4.697795 2.433601 2.447279 4.316546 1.410418 2.824195 1.417932 0.000000 3.684526 4.697723 2.436058 2.448291 4.913857 2.832545 1.403496 1.423443 2.452415 0.000000 2.411366 10.340421 7.916130 3.729591 1.525940 4.403091 4.783212 6.536572 5.805407 6.094645 0.000000 6.825154 1.224554 1.206883 5.428853 7.707865 4.878030 4.870700 2.592888 3.529616 3.530704 9.118942 0.000000 2.122099 8.822156 6.473365 2.754153 1.109522 2.850277 4.076579 5.167267 4.198253 5.107665 2.188494 7.631967 0.000000 2.121499 8.816394 6.465026 2.749344 1.109583 2.846945 4.069622 5.159836 4.192962 5.099706 2.189178 7.626468 1.802882 0.000000 2.792781 6.832487 4.594394 2.194492 2.604830 1.093374 3.454166 3.438545 2.163301 3.925792 4.121300 5.685318 2.358653 2.359988 0.000000 2.561630 6.853410 4.611433 2.167116 4.036940 3.436854 1.093870 3.449694 3.917853 2.179570 4.767788 5.705042 4.507857 4.501344 4.349094 0.000000 4.666214 4.535525 2.665924 3.441520 4.979370 2.176900 3.918688 2.173965 1.094528 3.441791 6.502560 3.508621 4.730779 4.726848 2.490525 5.012377 0.000000 4.555300 4.535538 2.669942 3.442564 5.878134 3.926854 2.172884 2.180251 3.441660 1.094334 6.955119 3.510670 6.112330 6.103928 5.020053 2.521511 4.341718 0.000000 3.384252 11.083236 8.683721 4.599377 2.169299 5.035800 5.765697 7.325416 6.443549 7.024251 1.105113 9.872723 2.531684 2.537492 4.534320 5.833629 7.009505 7.935709 0.000000 2.667050 10.587052 8.166211 3.998983 2.176085 4.824177 4.880334 6.790838 6.183185 6.223087 1.103068 9.367680 3.105473 2.532017 4.666887 4.720821 6.942844 7.005432 1.792215 0.000000 2.660567 10.586366 8.167200 3.996195 2.175431 4.823059 4.877724 6.790777 6.183200 6.221864 1.103106 9.366624 2.534957 3.105477 4.665785 4.716834 6.943384 7.004038 1.792019 1.789070 0.000000 4.5053682 0.3287174 0.3075776 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= 134 134 134 134 134 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 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 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= 4095 NPrTT= 21189 LenC2= 3698 LenP2D= 12927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.33D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 133 133 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.571906024434 -552.615453588214 -0.043547563780 -552.759755520325 -0.144301932111 -552.739415188989 0.020340331336 -552.787952292247 -0.048537103258 -552.794373783990 -0.006421491743 -552.794576780183 -0.000202996193 -552.794590262063 -0.000013481880 -552.794592388370 -0.000002126307 -552.794567208834 0.000025179536 -552.794567234550 -0.000000025716 -552.794567266957 -0.000000032407 -552.794567332351 -0.000000065394 -552.794567351506 -0.000000019155 -552.794567351790 -0.000000000284 -552.794567351809 -0.000000000019 -552.794567351818 -0.000000000008 -552.794567352 17 5.512452311800e+02 -2.559324361747e+03 8.205808527706e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04274708e+00 4.49423764e-01 -5.17439137e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015964250 -0.028140234 0.013373440 0.034168985 0.030157451 0.046824554 -0.022651147 -0.047590592 -0.079235566 0.006928409 0.006614688 -0.005300789 -0.018522864 0.017609592 0.001807568 0.008977721 0.012713314 -0.008236183 -0.001427341 -0.012860190 0.005908623 -0.034852567 -0.012233319 -0.018808952 -0.001430950 0.007391124 -0.005460929 -0.002222681 -0.010344690 0.003602287 -0.004319773 -0.009178181 0.001306775 0.050806745 0.033880510 0.050473874 0.008506197 0.004333490 -0.000489836 -0.000812847 0.005762393 -0.008021069 -0.004999409 0.002477382 -0.000778590 -0.004425591 -0.002816998 0.002255480 0.004172766 0.002887757 -0.002928935 0.004393979 -0.003334664 0.000939163 -0.003390651 0.006171592 -0.000221609 -0.004740205 -0.003233001 -0.002894033 0.001805476 -0.000267423 0.005884729 0.079235566 0.019760263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -552.840631238166 -552.840897279006 -0.000266040840 -552.840887189590 0.000010089416 -552.840899187337 -0.000011997748 -552.840893235767 0.000005951570 -552.840892523265 0.000000712502 -552.840893393811 -0.000000870546 -552.840893395656 -0.000000001845 -552.840893411394 -0.000000015738 -552.840893414331 -0.000000002937 -552.840893414399 -0.000000000068 -552.840893414398 0.000000000002 -552.840893414 12 5.501495869029e+02 -2.507459880922e+03 7.954012548940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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= 9591 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 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 -18.801339 -18.799526 -14.041656 -10.033693 -9.976108 -9.973617 -9.965770 -9.924786 -9.923337 -9.921678 -9.917332 -9.900979 -0.997733 -0.975823 -0.890711 -0.792172 -0.725008 -0.697363 -0.690047 -0.608432 -0.584414 -0.556602 -0.517911 -0.489638 -0.446999 -0.438726 -0.420181 -0.412922 -0.412054 -0.395506 -0.392133 -0.380946 -0.362579 -0.362380 -0.349039 -0.334814 -0.331323 -0.306180 -0.289939 -0.257333 -0.251519 -0.242724 -0.193624 -0.054900 -0.051783 0.009627 0.034628 0.045433 0.051213 0.075975 0.086405 0.106534 0.108262 0.127818 0.133865 0.147195 0.150086 0.154357 0.162280 0.176174 0.178365 0.189134 0.204366 0.210313 0.235815 0.244104 0.250273 0.256889 0.261827 0.279832 0.292359 0.299078 0.303693 0.313784 0.323708 0.334448 0.349515 0.362162 0.366864 0.371130 0.385677 0.395376 0.396256 0.422777 0.423928 0.430729 0.446281 0.459586 0.487396 0.514713 0.555021 0.597315 0.606886 0.619283 0.621072 0.622316 0.656657 0.701831 0.722520 0.760984 0.787846 0.811737 0.823769 0.846836 0.861683 0.896517 0.906083 0.922237 0.936798 0.968647 0.986793 1.032367 1.044395 1.060863 1.070275 1.083485 1.132141 1.171309 1.204947 1.250979 1.274673 1.314675 1.328966 1.454993 1.617236 1.798242 22.253874 22.363150 22.489938 22.505249 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2.727225 2.589530 2.580085 2.833942 4.014333 2.930989 3.110307 3.519927 2.980252 3.173098 3.066695 2.715748 2.449766 2.645782 2.623164 2.796989 2.697186 2.779346 2.763240 2.689675 2.697211 3.735253 3.011940 4.903424 5.388813 57.411776 57.404540 57.404674 57.408360 57.407526 57.390976 57.382789 57.397298 57.381681 80.067361 105.845752 105.841375 5.501495869029D+02 PT949.200S 2017-08-27T11:24:25.000+02:00 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 N C C C C C C C C C H H H H H H H H H -0.244724 -0.112670 -0.047654 0.350135 -0.261487 -0.354810 -0.355477 0.293703 -0.383440 -0.349149 -0.688652 0.043018 0.211146 0.212040 0.256028 0.257865 0.248702 0.252350 0.210968 0.232497 0.229612 0.00000 -9.97362 -9.96577 -9.92479 -9.92334 -9.92168 -9.91733 -9.90098 -0.99773 -0.97582 -0.89071 -0.79217 -0.72501 -0.69736 -0.69005 -0.60843 -0.58441 -0.55660 -0.51791 -0.48964 -0.44700 -0.43873 -0.42018 -0.41292 -0.41205 -0.39551 -0.39213 -0.38095 -0.36258 -0.36238 -0.34904 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85933 0.94549 0.90853 0.98741 1.16355 1.27623 0.19308 0.34861 0.44805 1.13262 0.85905 0.98959 0.84396 1.01927 1.17030 1.16460 0.20398 0.40370 0.40014 1.15893 0.83139 0.81735 0.53205 0.98649 1.09480 1.07594 -0.29800 0.37601 0.35604 1.17446 0.81407 0.77733 0.29950 0.76927 0.92933 0.83283 -0.04299 -0.04475 0.14633 1.17442 0.81421 0.74793 0.60994 0.82950 0.81086 0.93896 0.04889 0.10809 0.16431 1.17432 0.81418 0.74746 0.51895 0.91925 0.89756 0.82121 0.03754 0.14307 0.24274 1.17435 0.81413 0.75079 0.54531 0.91524 0.90020 0.81166 0.04423 0.15346 0.22702 1.17430 0.81427 0.75982 0.28621 0.79417 0.93478 0.87248 0.01023 -0.15043 0.12738 1.17438 0.81404 0.75217 0.56212 0.91491 0.89662 0.80173 0.09971 0.14064 0.22187 1.17439 0.81408 0.75510 0.53947 0.92493 0.89283 0.79551 0.10150 0.14012 0.21283 1.17422 0.81433 0.72531 0.69093 0.86305 0.92453 0.93251 0.12566 0.20627 0.22580 1.17435 0.81469 0.77134 0.35834 0.94270 0.80271 0.81634 0.15822 0.14897 0.14523 0.51455 0.27545 0.51449 0.27532 0.51586 0.23217 0.51101 0.23113 0.51300 0.24027 0.51278 0.23654 0.50738 0.28337 0.50834 0.25826 0.50825 0.25821 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 N C C C C C C C C C H H H H H H H H H -0.262626 -0.187199 0.068981 0.344627 -0.247109 -0.316260 -0.336381 0.376792 -0.378189 -0.350755 -0.682598 -0.132897 0.209998 0.210196 0.251973 0.257859 0.246731 0.250675 0.209242 0.233393 0.233547 0.00000 -1.92448929e+00 4.94663236e-01 -2.90362837e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8916 1.2573 -0.0738 5.0511 -83.3577 -63.8272 -70.7540 -5.7850 3.9176 -3.1703 -10.7114 8.8190 1.8923 -5.7850 3.9176 -3.1703 -181.8595 -6.3578 -5.2199 5.2940 13.4984 11.6892 3.9883 -1.7347 -0.3475 -2.2722 -4534.1761 -308.8248 -170.6828 17.5382 267.5951 84.6334 31.1911 154.6819 50.3846 -663.9425 -666.1419 -77.6132 16.4269 53.0188 30.6139 0 -552.8408934 6.708E-9 2.765E-4 -7.9636393,6.5567469,1.4068925,-4.301025,2.9126046,-2.3570284 C01 [X(C9H9N1O2)] -1.9244893 0.4946632 -0.0290363 @ 0.000204217 -0.000082731 -0.000055519 -0.000126028 0.000180224 0.000281033 0.001179891 0.000155760 0.000183630 -0.000199053 0.000106848 0.000034176 0.000027406 0.000119425 -0.000083188 -0.000147086 -0.000159151 0.000067792 0.000205594 0.000010705 0.000016563 0.000701963 0.000316968 -0.000200478 -0.000157641 -0.000202017 0.000137557 -0.000438512 -0.000042052 0.000077283 -0.000016448 0.000090507 -0.000041437 -0.001314064 -0.000392110 -0.000395929 0.000022043 -0.000023841 0.000044767 -0.000016142 -0.000017026 0.000037275 0.000062222 0.000084448 -0.000056379 0.000012160 -0.000053047 0.000008675 -0.000012008 0.000085043 -0.000078996 0.000031840 -0.000085415 0.000000733 -0.000010145 -0.000007613 -0.000029776 0.000012156 -0.000064829 -0.000000766 -0.000022365 -0.000020099 0.000052983 154.10179999999997 AuxInfo=1/0/N:11,5,9,10,6,7,12,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.2,11.1/rA:21OO1N2C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s2s3;s5;s5;s6;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000122887 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,5,9,10,6,7,12,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.2,11.1/rA:21OO1N2C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s2s3;s5;s5;s6;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3701.inp" -scrdir="/scratch/" chk=000122887-Freq.chk nprocshared=12 mem=21GB #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 000122887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 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| 0.001307 0.000278 0.021747 0.005934 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.013865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 609.0681448656 138 324 138 43 43 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 0 154.10179999999997 AuxInfo=1/0/N:11,5,9,10,6,7,12,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.2,11.1/rA:21OO1N2C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s2s3;s5;s5;s6;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.049524 0.000000 5.618572 2.431409 0.000000 1.400291 6.653406 4.222027 0.000000 1.477894 8.921359 6.516115 2.467263 0.000000 2.498112 6.071288 3.722254 1.418577 2.906869 0.000000 2.383018 6.063313 3.715467 1.418898 3.740986 2.454796 0.000000 4.232964 3.817438 1.386050 2.835978 5.156117 2.456317 2.450691 0.000000 3.761944 4.697795 2.433600 2.447279 4.316547 1.410418 2.824195 1.417931 0.000000 3.684527 4.697723 2.436057 2.448291 4.913857 2.832546 1.403496 1.423443 2.452415 0.000000 2.411366 10.340421 7.916130 3.729591 1.525939 4.403091 4.783212 6.536572 5.805407 6.094645 0.000000 6.825154 1.224554 1.206883 5.428853 7.707865 4.878030 4.870699 2.592888 3.529615 3.530703 9.118942 0.000000 2.122098 8.822156 6.473364 2.754152 1.109522 2.850277 4.076579 5.167266 4.198253 5.107665 2.188493 7.631966 0.000000 2.121498 8.816394 6.465025 2.749343 1.109583 2.846945 4.069622 5.159835 4.192962 5.099706 2.189178 7.626467 1.802882 0.000000 2.792781 6.832488 4.594394 2.194492 2.604831 1.093374 3.454167 3.438545 2.163301 3.925792 4.121300 5.685318 2.358653 2.359988 0.000000 2.561630 6.853411 4.611432 2.167117 4.036940 3.436854 1.093870 3.449694 3.917853 2.179570 4.767788 5.705042 4.507857 4.501343 4.349095 0.000000 4.666213 4.535525 2.665924 3.441520 4.979371 2.176900 3.918688 2.173964 1.094528 3.441791 6.502561 3.508621 4.730779 4.726848 2.490526 5.012377 0.000000 4.555300 4.535538 2.669942 3.442564 5.878134 3.926854 2.172884 2.180252 3.441660 1.094334 6.955120 3.510670 6.112329 6.103928 5.020053 2.521511 4.341718 0.000000 3.384251 11.083237 8.683721 4.599376 2.169299 5.035800 5.765697 7.325415 6.443549 7.024251 1.105112 9.872723 2.531684 2.537492 4.534320 5.833629 7.009505 7.935709 0.000000 2.667050 10.587052 8.166210 3.998983 2.176085 4.824178 4.880335 6.790837 6.183185 6.223087 1.103068 9.367680 3.105473 2.532017 4.666887 4.720821 6.942844 7.005432 1.792215 0.000000 2.660567 10.586366 8.167200 3.996195 2.175431 4.823059 4.877724 6.790776 6.183200 6.221864 1.103107 9.366624 2.534957 3.105477 4.665785 4.716834 6.943384 7.004038 1.792018 1.789071 0.000000 C9H9NO2 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 0 154.10179999999997 AuxInfo=1/0/N:11,5,9,10,6,7,12,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.2,11.1/rA:21OO1N2C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s1;s4;s4;s3;s6s8;s7s8;s5;s2s3;s5;s5;s6;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 4.5053688 0.3287174 0.3075776 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= 4095 NPrTT= 21189 LenC2= 3698 LenP2D= 12927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.33D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 134 134 134 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.630813930324 -552.604844515808 0.025969414516 -552.698878183192 -0.094033667384 -552.431683879465 0.267194303726 -552.823421705276 -0.391737825811 -552.839014096448 -0.015592391172 -552.840848521427 -0.001834424979 -552.840878692809 -0.000030171382 -552.840880246906 -0.000001554097 -552.840879819126 0.000000427779 -552.840879740354 0.000000078772 -552.840879953237 -0.000000212883 -552.840879964723 -0.000000011486 -552.840880000254 -0.000000035530 -552.840880001759 -0.000000001506 -552.840880001769 -0.000000000010 -552.840880001772 -0.000000000003 -552.840880002 17 5.501496528237e+02 -2.507460104567e+03 7.954014268763e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419612. IVT= 78436 IEndB= 78436 NGot= 2818572288 MDV= 2772495417 LenX= 2772495417 LenY= 2772475932 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= 9591 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= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347544. 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= 9591 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= 6.19D-15 1.52D-09 XBig12= 5.14D+02 1.54D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 2.61D+02 5.50D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 8.73D-01 1.72D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 4.62D-04 4.42D-03. 44 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 1.69D-07 9.57D-05. 8 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 1.43D-11 7.03D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 2.30D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.323 -1.455 95.124 -0.065 0.026 52.273 404.346 -13.282 189.310 -0.223 0.058 77.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT504.600S 2017-08-27T11:25:28.000+02:00 -18.80134 -18.79952 -14.04166 -10.03370 -9.97611 -9.97362 -9.96577 -9.92478 -9.92333 -9.92168 -9.91733 -9.90098 -0.99773 -0.97582 -0.89071 -0.79217 -0.72501 -0.69736 -0.69004 -0.60843 -0.58441 -0.55660 -0.51791 -0.48964 -0.44700 -0.43872 -0.42018 -0.41292 -0.41205 -0.39551 -0.39213 -0.38095 -0.36258 -0.36237 -0.34904 -0.33481 -0.33132 -0.30618 -0.28993 -0.25733 -0.25152 -0.24272 -0.19362 -0.05490 -0.05178 0.00963 0.03463 0.04545 0.05121 0.07598 0.08641 0.10653 0.10826 0.12783 0.13387 0.14720 0.15009 0.15436 0.16229 0.17618 0.17837 0.18914 0.20438 0.21034 0.23581 0.24411 0.25029 0.25691 0.26183 0.27984 0.29239 0.29910 0.30372 0.31379 0.32375 0.33445 0.34953 0.36217 0.36688 0.37114 0.38570 0.39542 0.39630 0.42277 0.42393 0.43073 0.44631 0.45960 0.48742 0.51472 0.55503 0.59731 0.60689 0.61930 0.62108 0.62230 0.65667 0.70184 0.72251 0.76099 0.78784 0.81172 0.82377 0.84685 0.86169 0.89651 0.90607 0.92222 0.93679 0.96865 0.98683 1.03230 1.04439 1.06087 1.07028 1.08348 1.13215 1.17133 1.20493 1.25099 1.27468 1.31471 1.32897 1.45499 1.61724 1.79827 22.25387 22.36315 22.48994 22.50525 22.55921 22.60534 22.61865 22.68494 22.75535 31.48411 41.46964 41.55871 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 N C C C C C C C C C H H H H H H H H H -0.262711 -0.187196 0.068956 0.344673 -0.246945 -0.316216 -0.336427 0.376941 -0.378222 -0.350819 -0.682620 -0.132919 0.209951 0.210158 0.251944 0.257867 0.246731 0.250673 0.209243 0.233393 0.233547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.262711 -0.187196 0.068956 0.344673 0.173164 -0.064272 -0.078560 0.376941 -0.131492 -0.100147 -0.006437 -0.132919 0.00000 -1.93526422e+00 -4.51305424e-01 -5.25744097e-04 2.11322637e+02 -1.45541294e+00 9.51241662e+01 -6.51792827e-02 2.58285290e-02 5.22733052e+01 -37.5880 0.0006 0.0006 0.0007 2.7519 7.7937 9.9015 41.9444 80.9268 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.5756 41.9383 80.9176 116.1387 140.6094 181.3082 246.1898 282.9126 346.0477 370.2514 414.4880 422.0968 461.7308 481.9717 488.7168 519.4057 631.9876 667.3340 720.2542 784.3931 803.1749 829.0285 837.6274 902.1811 938.6474 959.9946 996.4037 1035.6470 1096.1612 1110.6243 1118.5133 1136.2266 1176.4132 1225.3842 1264.0992 1297.2115 1353.1573 1370.5706 1400.4878 1428.2654 1440.8191 1461.7119 1478.2401 1489.7262 1532.4439 1570.0539 1624.7664 2389.5729 2955.8020 2998.6931 3014.6123 3096.0542 3108.4792 3152.1998 3154.5262 3173.3792 3177.4168 9.5180 4.9469 6.3241 1.7394 3.7328 7.3032 1.1965 4.7060 5.6994 7.3800 3.0189 4.5526 11.6850 5.8308 9.9613 2.4240 6.8142 5.7849 3.6204 4.8679 1.2577 1.2118 1.4363 3.3680 1.3727 1.3461 2.9514 2.8030 3.4653 1.4807 1.9152 1.4398 1.2037 3.6042 1.1394 1.2886 3.6127 1.4706 1.2683 3.9639 3.1945 1.0399 1.0672 1.1014 4.7436 7.4574 6.5522 12.7389 1.0554 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