Gaussian 09 GINC-KIMIK2034 CBGUSER 000226837 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6345.inp" -scrdir="/scratch/" chk=000226837.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 5 23 6 24 4 8 9 5 6 7 10 11 12 13 14 15 16 17 18 19 20 21 22 1.4228 0.9719 1.4225 0.9722 1.4705 1.4596 1.4597 1.542 1.5407 1.5364 1.0918 1.0928 1.0937 1.0967 1.0956 1.0974 1.0968 1.0923 1.0941 1.0987 1.0987 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 6 4 4 8 3 3 3 5 5 6 1 1 1 4 4 10 2 2 2 4 4 12 4 4 4 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 23 24 8 9 9 5 6 7 6 7 7 4 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 107.8451 107.4254 110.1571 110.1648 110.7725 108.4165 108.4191 107.8371 112.5401 110.509 108.9867 111.6942 105.0906 104.4857 114.4761 112.4636 107.8952 110.9252 109.404 106.5019 114.6665 109.6674 105.2226 113.1563 110.5456 112.2416 105.6853 108.4296 106.3558 114.3775 115.0604 108.0242 109.5553 103.5666 105.1791 107.9303 115.4856 114.1547 105.0516 103.4681 109.6145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 23 23 23 24 24 24 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 10 11 4 12 13 5 6 7 5 6 7 17 18 19 17 18 19 20 21 22 20 21 22 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 16 -68.2203 56.4668 169.9427 59.3819 -68.0914 178.6619 60.3208 -62.1404 179.9944 -62.1772 175.3617 57.4964 60.9994 -67.1384 175.7251 -176.8611 55.0011 -62.1354 -175.7353 67.0965 -61.3169 62.1298 -55.0385 176.5482 177.2279 57.9558 -65.6556 -62.854 177.8739 54.2625 59.2424 -60.0297 176.3588 -57.0313 67.5098 -174.3929 -176.9479 -52.4068 65.6905 60.0987 -175.3602 -57.2629 -78.0002 163.6851 45.1191 40.3396 -77.9751 163.4589 164.5008 46.1861 -72.3799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 3570 NPrTT= 17625 LenC2= 3513 LenP2D= 12716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.69D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00301 0.00452 0.00647 0.00900 0.01018 0.01355 0.02179 0.02371 0.04879 0.05187 0.05354 0.05615 0.05687 0.05714 0.05873 0.06287 0.06447 0.06934 0.07094 0.07499 0.07600 0.11240 0.11733 0.13792 0.14366 0.14517 0.15495 0.15576 0.15929 0.15948 0.15999 0.16000 0.16007 0.16024 0.16068 0.16262 0.16391 0.17878 0.20975 0.22030 0.23858 0.24733 0.28129 0.28932 0.30158 0.33299 0.33734 0.33827 0.33980 0.34047 0.34059 0.34226 0.34340 0.34379 0.34486 0.34524 0.34579 0.34933 0.36518 0.37487 0.39305 0.41842 0.42467 0.50762 0.52685 RFO step: Lambda=-1.57497446D-06. 1 2 3 0.00240622 0.00000390 0.00000000 0.00000325 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.77907 1.87069 2.75898 1.90674 2.86305 2.80987 2.79642 2.94299 2.95852 2.92492 2.10222 2.08389 2.10172 2.08249 2.08857 2.08798 2.08585 2.08276 2.10523 2.08861 2.08896 2.10900 2.08006 1.90394 1.79635 2.01410 2.05076 1.93556 1.95185 1.84394 1.91969 1.93342 1.92242 1.89022 1.97591 1.93530 1.81184 1.91309 1.92883 1.89551 1.90832 1.93887 1.88631 1.92513 1.92511 1.87965 1.96843 1.91279 1.92319 1.89017 1.90415 1.86179 1.93001 1.98642 1.89668 1.89273 1.87618 1.87811 1.89147 1.98687 1.93611 1.87613 1.87497 1.89421 -1.20722 0.95135 2.98380 0.52291 -1.60584 2.61885 0.90061 -1.20431 3.04251 -1.43496 2.74330 0.70694 0.81337 -1.32212 2.86880 -3.08295 1.06476 -1.02751 -3.02316 1.17362 -0.96881 0.89061 -1.19580 2.94496 3.13618 0.96547 -1.12308 -1.09503 3.01744 0.92889 0.99584 -1.17487 3.01976 -0.79197 1.34503 -2.86395 -2.90888 -0.77188 1.30233 1.26426 -2.88193 -0.80772 -1.20808 2.96798 0.92437 0.95106 -1.15607 3.08352 3.06792 0.96079 -1.08281 0.00017 0.00006 -0.00017 -0.00024 -0.00008 -0.00013 0.00013 0.00000 -0.00021 0.00011 0.00002 -0.00004 0.00003 -0.00006 -0.00001 -0.00013 -0.00006 -0.00006 0.00001 -0.00014 -0.00013 0.00003 -0.00014 -0.00002 -0.00007 -0.00019 0.00019 -0.00004 -0.00008 -0.00008 0.00012 0.00005 0.00005 -0.00005 0.00014 -0.00007 -0.00006 0.00006 -0.00007 -0.00001 0.00000 -0.00008 0.00010 0.00005 -0.00012 0.00005 0.00002 -0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00005 -0.00002 -0.00006 -0.00001 0.00009 0.00006 -0.00007 0.00000 0.00012 0.00001 0.00001 -0.00007 -0.00010 0.00003 -0.00005 0.00007 0.00006 -0.00001 -0.00006 -0.00002 0.00003 0.00001 0.00005 0.00010 -0.00005 0.00002 0.00000 0.00000 0.00006 0.00005 -0.00013 -0.00009 -0.00009 0.00001 0.00005 0.00005 0.00012 0.00007 0.00009 0.00000 -0.00006 -0.00004 0.00000 -0.00006 -0.00004 -0.00002 -0.00009 -0.00007 0.00011 0.00004 0.00006 0.00005 -0.00002 0.00000 -0.00003 -0.00006 -0.00003 -0.00002 -0.00006 -0.00002 0.00003 0.00000 0.00004 0.00008 0.00000 0.00014 -0.00006 -0.00022 0.00000 0.00005 0.00015 -0.00007 0.00004 0.00001 0.00006 0.00004 0.00001 0.00000 0.00003 0.00001 0.00007 0.00004 0.00004 0.00005 0.00005 0.00001 0.00011 -0.00014 -0.00018 0.00024 0.00002 -0.00017 -0.00019 0.00026 0.00001 -0.00001 0.00011 0.00028 0.00016 -0.00008 -0.00013 -0.00019 -0.00006 0.00003 0.00005 -0.00016 -0.00003 0.00009 0.00002 0.00004 -0.00005 -0.00004 0.00007 -0.00002 -0.00001 -0.00001 -0.00009 0.00019 -0.00009 0.00003 -0.00002 0.00007 -0.00010 -0.00004 0.00003 0.00005 0.00000 0.00029 0.00046 0.00042 0.00114 0.00112 0.00116 0.00017 0.00037 0.00022 0.00008 0.00029 0.00014 -0.00012 0.00007 0.00002 0.00006 0.00026 0.00021 0.00076 0.00073 0.00084 0.00077 0.00074 0.00085 0.00097 0.00065 0.00092 0.00063 0.00031 0.00058 0.00076 0.00044 0.00071 0.00068 0.00074 0.00080 0.00099 0.00105 0.00111 0.00093 0.00099 0.00105 -0.00058 -0.00066 -0.00061 -0.00062 -0.00071 -0.00065 -0.00055 -0.00064 -0.00058 0.00026 0.00014 -0.00063 -0.00026 0.00058 -0.00019 0.00020 -0.00039 -0.00045 0.00025 0.00008 -0.00021 0.00003 -0.00017 0.00006 -0.00038 -0.00019 -0.00029 0.00000 -0.00041 -0.00040 -0.00001 -0.00029 -0.00037 0.00038 -0.00051 -0.00041 -0.00062 0.00001 -0.00066 0.00012 -0.00024 0.00099 -0.00029 -0.00023 -0.00014 -0.00040 0.00094 -0.00010 -0.00015 -0.00007 -0.00074 0.00116 0.00009 -0.00082 0.00040 0.00003 -0.00004 0.00007 0.00032 -0.00008 -0.00031 -0.00030 0.00005 -0.00071 -0.00009 0.00065 0.00047 -0.00048 0.00018 0.00062 -0.00013 0.00020 -0.00041 -0.00357 -0.00261 -0.00308 -0.00028 0.00013 -0.00063 -0.00057 0.00014 0.00079 0.00150 0.00221 0.00285 0.00188 0.00219 0.00206 0.00004 0.00035 0.00022 -0.00602 -0.00564 -0.00571 -0.00408 -0.00370 -0.00377 0.00230 0.00193 0.00159 0.00132 0.00095 0.00060 0.00144 0.00107 0.00072 -0.00155 -0.00246 -0.00243 -0.00102 -0.00193 -0.00190 -0.00190 -0.00281 -0.00278 -0.00307 -0.00347 -0.00311 -0.00230 -0.00270 -0.00234 -0.00218 -0.00258 -0.00222 0.00034 0.00014 -0.00048 -0.00032 0.00036 -0.00019 0.00025 -0.00023 -0.00051 0.00030 0.00009 -0.00015 0.00007 -0.00017 0.00006 -0.00035 -0.00018 -0.00023 0.00004 -0.00037 -0.00035 0.00005 -0.00028 -0.00026 0.00023 -0.00069 -0.00017 -0.00060 -0.00016 -0.00085 0.00038 -0.00024 0.00098 -0.00018 0.00006 0.00002 -0.00048 0.00081 -0.00029 -0.00021 -0.00004 -0.00069 0.00100 0.00006 -0.00074 0.00042 0.00007 -0.00009 0.00003 0.00039 -0.00010 -0.00032 -0.00032 -0.00004 -0.00052 -0.00018 0.00068 0.00045 -0.00041 0.00008 0.00058 -0.00009 0.00025 -0.00041 -0.00328 -0.00215 -0.00266 0.00085 0.00126 0.00054 -0.00040 0.00051 0.00101 0.00158 0.00250 0.00299 0.00176 0.00227 0.00208 0.00010 0.00061 0.00043 -0.00526 -0.00491 -0.00487 -0.00331 -0.00296 -0.00292 0.00327 0.00258 0.00251 0.00194 0.00126 0.00118 0.00220 0.00151 0.00144 -0.00088 -0.00173 -0.00163 -0.00003 -0.00088 -0.00078 -0.00097 -0.00182 -0.00172 -0.00365 -0.00414 -0.00371 -0.00292 -0.00341 -0.00299 -0.00274 -0.00322 -0.00280 2.77941 1.87083 2.75849 1.90642 2.86340 2.80968 2.79667 2.94275 2.95801 2.92522 2.10231 2.08374 2.10179 2.08233 2.08862 2.08763 2.08567 2.08253 2.10527 2.08824 2.08861 2.10905 2.07978 1.90368 1.79659 2.01341 2.05059 1.93496 1.95169 1.84309 1.92007 1.93318 1.92340 1.89004 1.97597 1.93532 1.81135 1.91390 1.92854 1.89530 1.90828 1.93818 1.88731 1.92519 1.92437 1.88007 1.96850 1.91270 1.92322 1.89056 1.90404 1.86147 1.92970 1.98638 1.89616 1.89255 1.87685 1.87856 1.89106 1.98694 1.93670 1.87604 1.87522 1.89380 -1.21051 0.94919 2.98115 0.52376 -1.60459 2.61939 0.90020 -1.20380 3.04351 -1.43339 2.74580 0.70992 0.81512 -1.31985 2.87089 -3.08284 1.06537 -1.02708 -3.02842 1.16871 -0.97368 0.88730 -1.19876 2.94204 3.13945 0.96805 -1.12058 -1.09309 3.01870 0.93007 0.99804 -1.17336 3.02119 -0.79285 1.34330 -2.86559 -2.90890 -0.77276 1.30154 1.26329 -2.88375 -0.80945 -1.21173 2.96384 0.92066 0.94814 -1.15948 3.08053 3.06518 0.95757 -1.08561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000078 0.008938 0.002407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.542629e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 5 23 6 24 4 8 9 5 6 7 10 11 12 13 14 15 16 17 18 19 20 21 22 1.4706 0.9899 1.46 1.009 1.5151 1.4869 1.4798 1.5574 1.5656 1.5478 1.1124 1.1027 1.1122 1.102 1.1052 1.1049 1.1038 1.1021 1.114 1.1052 1.1054 1.116 1.1007 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 6 4 4 8 3 3 3 5 5 6 1 1 1 4 4 10 2 2 2 4 4 12 4 4 4 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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0.0|-DE/DX = 0.0001|-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 = -0.0001 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 23 23 23 24 24 24 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 10 11 4 12 13 5 6 7 5 6 7 17 18 19 17 18 19 20 21 22 20 21 22 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 -69.1689 54.5082 170.9592 29.9606 -92.0081 150.0493 51.6011 -69.002 174.3229 -82.2174 157.1795 40.5044 46.6024 -75.7516 164.3704 -176.6397 61.0062 -58.8718 -173.2141 67.2434 -55.5086 51.0282 -68.5144 168.7337 179.69 55.3174 -64.348 -62.7408 172.8866 53.2212 57.0574 -67.3152 173.0194 -45.3766 77.0643 -164.0924 -166.6663 -44.2254 74.6179 72.4367 -165.1224 -46.279 -69.218 170.0525 52.9627 54.4917 -66.2377 176.6725 175.7786 55.0492 -DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 0 0 118.0697 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-0.03973 0.05578 -0.02454 -0.33559 -0.15751 0.35767 0.32321 -0.17722 0.17370 -0.25894 -0.05283 -0.01605 0.00873 -0.00760 -0.00706 0.02884 0.02630 0.01037 -0.03877 -0.01589 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85953 0.94280 0.89395 1.03588 1.34372 1.08940 0.29378 0.53108 0.30466 1.13227 0.85955 0.94307 0.89232 1.00283 1.17663 1.28989 0.19877 0.43120 0.49071 1.15941 0.83081 0.83443 0.76022 1.00689 1.05383 0.95854 0.19207 0.23412 0.08185 1.17438 0.81392 0.73808 0.44539 0.79717 0.88165 0.88562 -0.05346 -0.03002 -0.03485 1.17431 0.81417 0.74028 0.63218 0.72641 0.92702 0.97128 0.06812 0.15474 0.25742 1.17433 0.81413 0.74175 0.61365 0.89016 0.82133 0.90681 0.20641 0.10610 0.16440 1.17420 0.81424 0.72252 0.71379 0.93256 0.92533 0.87238 0.31440 0.20706 0.14560 1.17420 0.81428 0.73062 0.70059 0.93845 0.95051 0.82416 0.24081 0.22476 0.09571 1.17420 0.81428 0.73133 0.70165 0.94897 0.83742 0.92505 0.24807 0.11689 0.18864 0.52542 0.26106 0.52363 0.24163 0.52432 0.27311 0.51820 0.23930 0.51717 0.27050 0.51390 0.25508 0.50820 0.22128 0.51907 0.23506 0.51971 0.27025 0.51622 0.24843 0.51647 0.25146 0.51992 0.27965 0.51746 0.22494 0.49909 0.15618 0.49254 0.15867 -1.3543 2.9908 0.4332 3.3116 -58.6295 -63.0792 -54.9359 -1.1239 6.6442 3.3244 0.2520 -4.1977 3.9456 -1.1239 6.6442 3.3244 -10.5524 19.0162 -2.0737 0.9240 -8.9320 13.8879 -0.8394 -2.3389 -2.0911 2.4631 -649.6881 -668.8726 -363.6761 5.7163 39.3879 9.3775 3.8481 -15.6333 -2.0719 -188.5198 -170.6670 -157.1622 11.3965 -2.2978 4.4350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:7,8,9,5,6,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.464663 0.000000 3.859872 2.691335 0.000000 2.528523 2.469102 1.515060 0.000000 1.470619 3.832690 2.544751 1.557363 0.000000 3.066882 1.459987 2.454829 1.565583 2.570256 0.000000 2.988568 3.043398 2.508866 1.547803 2.545884 2.523616 0.000000 4.381811 3.348387 1.486921 2.537497 2.990951 3.042563 3.873132 0.000000 4.627525 3.923420 1.479803 2.560407 3.318677 3.809390 2.893850 2.443479 0.000000 2.136978 4.634838 2.760401 2.196797 1.112448 3.530677 2.847044 3.229047 3.024501 0.000000 2.037897 4.041372 2.841355 2.201154 1.102748 2.764925 3.506077 2.713133 3.804648 1.798987 0.000000 3.228369 2.130033 2.847023 2.212755 2.702041 1.112181 3.485954 2.866097 4.302607 3.722066 2.434632 0.000000 2.888571 2.084344 3.413282 2.205136 2.939700 1.102008 2.655639 4.104647 4.640937 3.951643 3.267034 1.787867 0.000000 3.274844 4.054368 2.873079 2.223077 2.785027 3.515231 1.105221 4.226931 2.719595 2.642374 3.834309 4.373112 3.693848 0.000000 2.697598 3.402914 3.459144 2.182565 2.832042 2.707058 1.104911 4.701566 3.980779 3.300013 3.794220 3.659801 2.371340 1.791413 0.000000 4.021688 2.725671 2.703673 2.189373 3.508855 2.774347 1.103784 4.145089 3.005995 3.826461 4.358097 3.839739 2.958379 1.799499 1.771712 0.000000 4.328750 2.999529 2.139599 2.714586 3.138590 2.640025 4.187909 1.102150 3.405072 3.690125 2.625290 2.129364 3.682660 4.759042 4.833210 4.455718 0.000000 4.277514 4.318211 2.188529 2.985899 2.867427 3.732405 4.318062 1.114040 2.767362 2.850402 2.429036 3.441301 4.697917 4.470978 5.103502 4.799952 1.798000 0.000000 5.469316 3.807748 2.117725 3.454375 4.063553 3.869946 4.623196 1.105244 2.668592 4.194361 3.807270 3.728702 4.965808 4.929092 5.539847 4.691042 1.780107 1.790969 0.000000 5.642376 4.369798 2.107852 3.477979 4.270059 4.510621 3.899903 2.600077 1.105430 3.987280 4.579721 4.899170 5.441037 3.775777 4.997269 3.820719 3.613835 2.984192 2.343856 0.000000 4.469839 4.789554 2.184109 2.950592 3.174073 4.388766 3.296178 2.826813 1.116035 2.530171 3.659038 4.772376 5.150834 2.834467 4.291870 3.695675 3.837520 2.695811 3.179707 1.791436 0.000000 4.861161 4.010202 2.136633 2.813623 3.764592 4.039175 2.532509 3.400633 1.100722 3.491523 4.467932 4.762456 4.701241 2.226134 3.615655 2.411035 4.244804 3.817866 3.621131 1.778319 1.799427 0.000000 0.989927 4.772296 4.155401 2.787580 2.023566 3.505101 2.703493 4.936708 4.697293 2.372024 2.869539 3.920074 3.199619 2.807887 2.240025 3.760567 5.019624 4.876747 5.978604 5.776842 4.516897 4.722273 0.000000 4.703450 1.009005 2.001562 2.343110 3.788212 1.951559 2.980636 2.716723 3.117419 4.400389 4.010655 2.542872 2.821561 3.821692 3.641401 2.596565 2.637251 3.758686 3.008121 3.427542 4.073520 3.275018 4.991477 0.000000 1.7223517 1.3215777 1.1041268 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= 119 119 119 120 120 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3570 NPrTT= 17625 LenC2= 3507 LenP2D= 12642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.20D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -441.970991798234 -442.026494605306 -0.055502807072 -442.191504852718 -0.165010247412 -442.197138744025 -0.005633891307 -442.200029481764 -0.002890737739 -442.200080349643 -0.000050867878 -442.200085861984 -0.000005512341 -442.199831719026 0.000254142958 -442.199832145611 -0.000000426585 -442.199832130576 0.000000015034 -442.199832183613 -0.000000053036 -442.199832184647 -0.000000001034 -442.199832184876 -0.000000000229 -442.199832184872 0.000000000004 -442.199832184870 0.000000000001 -442.199832185 15 4.407892810098e+02 -2.104319041223e+03 6.857785585685e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27429556. IVT= 63238 IEndB= 63238 NGot= 983040000 MDV= 956619333 LenX= 956619333 LenY= 956604492 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32830971e-01 1.17668552e+00 1.70437745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031780963 -0.012408156 -0.013057644 0.000676706 -0.023979366 0.010172048 -0.001332378 -0.002575268 -0.001641576 0.007027050 0.002105758 0.006302823 0.005224613 -0.002516059 -0.005447147 0.020860503 0.001560053 -0.001953612 0.012761964 -0.005290720 0.005285122 -0.033459811 0.004944662 -0.006964781 -0.034614061 0.007611744 0.009024431 -0.014201660 0.008197186 0.005123304 -0.002491454 -0.001854098 -0.005511093 -0.000628571 0.007861751 -0.011141847 0.003825343 0.000208311 0.002638618 -0.000764888 0.006717630 0.001712646 0.004058452 -0.005194199 -0.000509550 -0.003962581 -0.001563129 -0.001557978 0.006436264 -0.005422105 -0.000198963 0.007065390 0.006947824 -0.007263005 -0.006516382 0.002793353 0.000964275 -0.007093586 0.001299560 -0.001713240 0.008221145 0.008658264 -0.004118941 0.005928533 -0.004205049 0.002059103 0.008897756 -0.000587609 0.014038840 -0.017699311 0.006689661 0.003758169 0.034614061 0.010014531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -442.223678124382 -442.223743949078 -0.000065824696 -442.223741374563 0.000002574515 -442.223745134912 -0.000003760349 -442.223952247609 -0.000207112697 -442.223952443868 -0.000000196258 -442.223952436810 0.000000007058 -442.223952484030 -0.000000047221 -442.223952485439 -0.000000001409 -442.223952485519 -0.000000000080 -442.223952485530 -0.000000000011 -442.223952485522 0.000000000009 -442.223952486 12 4.400374648691e+02 -2.081859697528e+03 6.750250745179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27427327. IVT= 63238 IEndB= 63238 NGot= 983040000 MDV= 956619333 LenX= 956619333 LenY= 956604492 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= 7260 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 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 -18.765348 -18.729804 -14.012039 -9.947941 -9.947510 -9.927833 -9.923730 -9.922717 -9.895125 -0.932017 -0.905739 -0.843996 -0.714388 -0.655244 -0.623676 -0.599775 -0.586264 -0.497309 -0.465283 -0.448354 -0.433364 -0.408973 -0.403437 -0.395697 -0.375792 -0.366629 -0.353180 -0.348914 -0.338593 -0.333609 -0.321461 -0.309373 -0.281905 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85947 0.94762 0.90994 1.01989 1.32111 1.09104 0.31027 0.52406 0.32067 1.13236 0.85947 0.94584 0.90851 1.00719 1.13857 1.28997 0.24932 0.41185 0.50093 1.15939 0.83099 0.82047 0.76486 0.97461 1.10342 0.92694 0.19478 0.33748 0.08588 1.17448 0.81397 0.73646 0.46929 0.77104 0.87240 0.87880 -0.01305 0.00979 0.00444 1.17442 0.81417 0.74012 0.64010 0.71205 0.91192 0.95536 0.05409 0.17316 0.22420 1.17442 0.81415 0.74165 0.61418 0.83077 0.83454 0.91534 0.12800 0.11153 0.16474 1.17422 0.81427 0.72149 0.71486 0.92351 0.92443 0.86727 0.27421 0.22182 0.14096 1.17427 0.81434 0.73083 0.70272 0.92746 0.94257 0.80860 0.22363 0.21480 0.10280 1.17428 0.81435 0.73227 0.70222 0.92412 0.85587 0.89761 0.21236 0.14962 0.17207 0.51464 0.29052 0.51805 0.24996 0.51725 0.30851 0.51598 0.26167 0.51232 0.26832 0.51020 0.27079 0.50643 0.23636 0.51403 0.23470 0.51151 0.28002 0.51263 0.25916 0.51231 0.26436 0.51079 0.29152 0.51554 0.23027 0.49023 0.16884 0.46686 0.17665 Mulliken charges: 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 O O N C C C C C C H H H H H H H H H H H H H H H -0.436434 -0.444008 -0.198806 0.282387 -0.399578 -0.329327 -0.777050 -0.642024 -0.634764 0.194842 0.231986 0.174235 0.222349 0.219361 0.219008 0.257212 0.251273 0.208466 0.228218 0.223338 0.197688 0.254196 0.340932 0.356498 0.00000 -3.42153361e-01 1.53918470e+00 4.35841074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8697 3.9122 1.1078 4.1580 -58.0066 -65.3803 -54.9910 -3.7437 6.0739 1.6312 1.4527 -5.9210 4.4683 -3.7437 6.0739 1.6312 -13.6471 22.3101 0.2741 10.7833 -0.9132 19.5131 -2.2779 -2.5560 0.6865 2.9491 -737.6887 -617.9866 -383.9556 12.3446 59.7902 -7.4194 1.6709 -5.0575 -0.4709 -212.2019 -194.7195 -155.0509 7.7087 -0.0038 5.2996 0 -442.2239525 2.638E-9 1.021E-4 1.080024,-4.4021053,3.3220813,-2.7833477,4.515787,1.2127235 C01 [X(C6H15N1O2)] -0.3421534 1.5391847 0.4358411 @ 0.000143238 -0.000103876 -0.000148756 -0.000090146 0.000259245 -0.000019622 -0.000014586 -0.000319170 -0.000104497 0.000135112 -0.000004705 -0.000086615 -0.000288744 0.000039191 0.000068386 -0.000106976 0.000004837 0.000153523 0.000157226 -0.000106917 0.000135204 -0.000160094 -0.000053614 -0.000007970 -0.000196775 0.000015078 0.000144591 0.000036714 0.000038904 -0.000047072 0.000004895 -0.000000044 0.000028111 -0.000109223 -0.000010795 -0.000034053 -0.000018819 0.000114541 -0.000000218 -0.000001561 -0.000010204 0.000000652 -0.000146647 -0.000026287 -0.000038923 0.000060842 0.000041346 -0.000012996 0.000048134 0.000056893 0.000058679 0.000065248 -0.000017092 -0.000002698 0.000130437 0.000027086 0.000084573 0.000141733 0.000006873 -0.000045950 0.000047675 0.000023904 0.000046224 -0.000031128 0.000103241 -0.000103303 0.000028321 0.000066492 0.000032546 0.000165122 -0.000144926 -0.000099816 118.0697 AuxInfo=1/0/N:7,8,9,5,6,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000226837 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6913.inp" -scrdir="/scratch/" chk=000226837-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 000226837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 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 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| 0.000497 0.000128 0.050916 0.011200 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.725801e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 524.5732060643 120 276 120 37 37 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 24 24 24 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 0 0 0 118.0697 AuxInfo=1/0/N:7,8,9,5,6,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.464663 0.000000 3.859872 2.691335 0.000000 2.528523 2.469102 1.515060 0.000000 1.470619 3.832690 2.544752 1.557363 0.000000 3.066882 1.459987 2.454829 1.565583 2.570257 0.000000 2.988568 3.043397 2.508866 1.547803 2.545885 2.523615 0.000000 4.381811 3.348387 1.486921 2.537498 2.990951 3.042563 3.873132 0.000000 4.627526 3.923420 1.479803 2.560408 3.318677 3.809389 2.893850 2.443480 0.000000 2.136977 4.634838 2.760402 2.196797 1.112448 3.530677 2.847044 3.229047 3.024501 0.000000 2.037896 4.041372 2.841355 2.201153 1.102747 2.764925 3.506078 2.713134 3.804649 1.798987 0.000000 3.228369 2.130032 2.847023 2.212754 2.702041 1.112181 3.485954 2.866098 4.302607 3.722066 2.434632 0.000000 2.888571 2.084345 3.413283 2.205136 2.939700 1.102008 2.655639 4.104647 4.640938 3.951642 3.267034 1.787867 0.000000 3.274844 4.054368 2.873078 2.223078 2.785027 3.515231 1.105221 4.226931 2.719595 2.642374 3.834309 4.373112 3.693848 0.000000 2.697599 3.402913 3.459144 2.182565 2.832042 2.707058 1.104910 4.701566 3.980778 3.300013 3.794220 3.659800 2.371340 1.791412 0.000000 4.021688 2.725671 2.703673 2.189374 3.508856 2.774347 1.103783 4.145090 3.005996 3.826461 4.358097 3.839739 2.958378 1.799500 1.771712 0.000000 4.328750 2.999529 2.139599 2.714585 3.138591 2.640025 4.187909 1.102150 3.405072 3.690126 2.625291 2.129364 3.682660 4.759042 4.833210 4.455718 0.000000 4.277514 4.318211 2.188530 2.985899 2.867427 3.732405 4.318062 1.114040 2.767362 2.850403 2.429036 3.441302 4.697917 4.470978 5.103502 4.799952 1.798001 0.000000 5.469315 3.807747 2.117725 3.454374 4.063553 3.869945 4.623196 1.105243 2.668592 4.194361 3.807270 3.728702 4.965808 4.929092 5.539846 4.691042 1.780107 1.790968 0.000000 5.642376 4.369797 2.107852 3.477979 4.270059 4.510620 3.899903 2.600076 1.105429 3.987280 4.579721 4.899169 5.441037 3.775776 4.997268 3.820719 3.613835 2.984192 2.343856 0.000000 4.469839 4.789554 2.184109 2.950592 3.174073 4.388765 3.296178 2.826813 1.116035 2.530171 3.659038 4.772376 5.150834 2.834466 4.291869 3.695675 3.837521 2.695811 3.179707 1.791436 0.000000 4.861160 4.010202 2.136632 2.813623 3.764592 4.039174 2.532508 3.400633 1.100722 3.491523 4.467931 4.762455 4.701240 2.226134 3.615654 2.411036 4.244804 3.817866 3.621131 1.778318 1.799426 0.000000 0.989927 4.772295 4.155401 2.787580 2.023566 3.505101 2.703493 4.936708 4.697294 2.372024 2.869539 3.920073 3.199618 2.807887 2.240025 3.760567 5.019624 4.876747 5.978603 5.776842 4.516897 4.722273 0.000000 4.703451 1.009004 2.001562 2.343110 3.788213 1.951559 2.980636 2.716723 3.117419 4.400389 4.010656 2.542872 2.821562 3.821692 3.641401 2.596565 2.637252 3.758687 3.008121 3.427541 4.073520 3.275019 4.991478 0.000000 C6H15NO2 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 0 0 0 118.0697 AuxInfo=1/0/N:7,8,9,5,6,4,3,1,2/E:(2,3)(4,5)(8,9)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7223518 1.3215775 1.1041269 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= 3570 NPrTT= 17625 LenC2= 3507 LenP2D= 12642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.20D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.011534547143 -442.057929244757 -0.046394697614 -442.210495279253 -0.152566034496 -442.220240700909 -0.009745421656 -442.223699438858 -0.003458737949 -442.223797712155 -0.000098273297 -442.223803563624 -0.000005851468 -442.223913529855 -0.000109966231 -442.223913727631 -0.000000197776 -442.223913756900 -0.000000029270 -442.223913794711 -0.000000037811 -442.223913796565 -0.000000001853 -442.223913796649 -0.000000000085 -442.223913796652 -0.000000000003 -442.223913796653 0.000000000000 -442.223913797 15 4.400376613292e+02 -2.081859874591e+03 6.750250934009e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27427531. IVT= 63442 IEndB= 63442 NGot= 939524096 MDV= 913103225 LenX= 913103225 LenY= 913088384 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= 7260 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27431327. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.09D-15 1.33D-09 XBig12= 7.19D+01 1.60D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.09D-15 1.33D-09 XBig12= 7.02D+00 4.57D-01. 72 vectors produced by pass 2 Test12= 4.09D-15 1.33D-09 XBig12= 1.08D-02 1.33D-02. 72 vectors produced by pass 3 Test12= 4.09D-15 1.33D-09 XBig12= 2.89D-06 1.64D-04. 30 vectors produced by pass 4 Test12= 4.09D-15 1.33D-09 XBig12= 1.43D-10 9.63D-07. 3 vectors produced by pass 5 Test12= 4.09D-15 1.33D-09 XBig12= 4.05D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 321 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.675 -3.754 76.581 -2.113 -0.375 75.750 131.607 -4.354 121.528 -0.308 0.398 118.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT705.600S Mon Jan 8 17:35:42 2018 -18.76535 -18.72980 -14.01203 -9.94794 -9.94751 -9.92783 -9.92373 -9.92272 -9.89512 -0.93202 -0.90574 -0.84399 -0.71439 -0.65524 -0.62368 -0.59977 -0.58627 -0.49731 -0.46528 -0.44835 -0.43336 -0.40898 -0.40344 -0.39570 -0.37579 -0.36663 -0.35318 -0.34891 -0.33859 -0.33361 -0.32146 -0.30937 -0.28191 -0.26273 -0.22719 -0.19596 -0.18004 0.02598 0.05514 0.07558 0.08487 0.08816 0.10553 0.11281 0.11721 0.11955 0.13332 0.14034 0.14596 0.15071 0.16149 0.17325 0.17675 0.18693 0.19568 0.20701 0.21725 0.22465 0.24848 0.25722 0.25945 0.28990 0.31018 0.31433 0.31878 0.33151 0.34506 0.34944 0.37285 0.38690 0.39638 0.40585 0.40938 0.43862 0.45907 0.50571 0.53665 0.55086 0.62785 0.64781 0.65819 0.70865 0.77719 0.81672 0.82647 0.84640 0.86742 0.88045 0.91767 0.94033 0.95362 0.96902 0.99094 1.01807 1.03221 1.06202 1.08807 1.10121 1.10814 1.13637 1.15063 1.15745 1.17670 1.18786 1.22442 1.27185 1.29727 1.32400 1.47490 1.67739 1.71190 22.44442 22.55222 22.58171 22.60556 22.62696 22.64824 31.51513 41.48971 41.53074 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 22 23 24 O O N C C C C C C H H H H H H H H H H H H H H H -0.436435 -0.444004 -0.198895 0.282669 -0.399783 -0.329297 -0.777051 -0.642071 -0.634723 0.194853 0.232001 0.174206 0.222356 0.219340 0.219025 0.257227 0.251260 0.208459 0.228233 0.223347 0.197669 0.254172 0.340933 0.356507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.095501 -0.087497 -0.198895 0.282669 0.027072 0.067266 -0.081459 0.045880 0.040465 0.00000 4.59202853e-01 -1.51476703e+00 4.13373005e-01 8.46751331e+01 -3.75444019e+00 7.65808866e+01 -2.11304381e+00 -3.74681744e-01 7.57504153e+01 -20.1747 -11.1597 0.0005 0.0006 0.0007 17.2112 77.7881 88.6931 106.7902 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 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|A|A|A|A|A|A|A|A|A 77.6759 88.6847 106.7125 171.6323 188.8572 217.3036 241.8964 266.6448 297.5924 328.7043 334.6854 345.8541 391.8977 409.5869 457.5468 492.3394 563.3025 670.2689 686.0844 828.7902 881.8218 940.0096 956.6329 976.4709 983.4621 1001.2907 1038.6890 1083.9752 1103.5109 1116.7389 1143.7155 1158.6100 1187.2555 1213.9107 1256.2626 1271.4481 1301.4158 1326.6766 1372.4003 1381.9702 1392.8792 1421.6921 1443.6398 1458.0280 1462.3298 1472.1477 1479.9007 1486.9596 1490.7171 1500.1418 1504.7268 2893.9467 2913.2787 2937.5562 2946.2494 2983.8239 3030.1570 3031.7318 3069.7720 3072.3157 3079.4372 3091.4481 3092.3791 3103.4439 3256.7923 3573.1596 2.9084 2.7404 3.6424 1.8452 2.1097 2.1139 1.0671 1.2338 3.8475 2.1508 1.4280 1.5795 2.5942 2.0352 2.6624 3.0537 3.2970 1.9416 1.4576 2.5774 1.8036 1.5799 1.9676 2.2015 3.8621 4.3676 1.4818 1.2498 1.4099 1.7612 1.4985 1.5248 2.1383 2.2162 2.1651 2.1784 1.5100 1.2821 1.1737 1.2414 1.2178 1.1298 1.1324 1.0741 1.0577 1.0576 1.0517 1.0510 1.0687 1.0500 1.0724 1.0545 1.0514 1.0714 1.0675 1.0363 1.0823 1.0794 1.0952 1.0964 1.0943 1.0988 1.0982 1.0966 1.0637 1.0660 0.0103 0.0127 0.0244 0.0320 0.0443 0.0588 0.0368 0.0517 0.2008 0.1369 0.0942 0.1113 0.2348 0.2012 0.3284 0.4361 0.6164 0.5139 0.4043 1.0431 0.8263 0.8225 1.0609 1.2368 2.2008 2.5800 0.9419 0.8652 1.0116 1.2941 1.1549 1.2060 1.7758 1.9241 2.0132 2.0748 1.5068 1.3296 1.3025 1.3969 1.3920 1.3454 1.3904 1.3453 1.3326 1.3505 1.3571 1.3692 1.3992 1.3922 1.4306 5.2031 5.2576 5.4473 5.4595 5.4360 5.8550 5.8454 6.0809 6.0976 6.1141 6.1872 6.1876 6.2228 6.6472 8.0192 3.5241 2.2576 6.6130 1.7734 7.3233 1.4700 0.3116 22.1946 18.1022 0.4007 51.0791 77.7696 20.8302 0.4580 17.7064 0.7169 3.0929 56.0272 60.6103 4.2506 15.8931 10.1004 48.2607 46.0040 29.4588 86.8435 13.2277 9.3163 16.2180 25.4888 2.5827 11.9325 28.4969 1.5499 14.3446 36.0216 21.4994 7.5492 16.3741 25.4362 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