Gaussian 09 GINC-KIMIK2080 CBGUSER 000270287 EM64L-G09RevD.01 17-Mar-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 220.13999999999993 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,6,8,10,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27OO1O1NNC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s12;s12;s13;s14;s15s16;s7;s7;s9;s9;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11383.inp" -scrdir="/scratch/" chk=000270287.chk nprocshared=4 mem=3GB #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 000270287 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 12 12 13 13 14 14 15 15 16 16 17 8 9 10 11 10 11 12 8 11 22 7 8 10 9 18 19 20 21 13 14 15 23 16 24 17 25 17 26 27 1.3666 1.5044 1.2068 1.2108 1.4851 1.4146 1.4633 1.3773 1.455 1.0244 1.499 1.3763 1.4314 1.5467 1.1067 1.1068 1.0991 1.0991 1.4036 1.4037 1.397 1.0902 1.3968 1.0895 1.3986 1.0896 1.3988 1.0895 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 8 10 10 11 8 8 11 7 7 8 6 6 6 9 9 18 1 1 5 1 1 1 7 7 20 2 2 4 3 3 4 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 11 12 12 11 22 22 8 10 10 9 18 19 18 19 19 5 6 6 7 20 21 20 21 21 4 6 6 4 5 5 13 14 14 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 105.6297 125.1849 118.3607 116.4532 118.9656 122.4881 118.5463 108.835 128.4129 122.752 102.5485 111.7061 111.6656 112.2169 112.2124 106.6131 120.3736 115.6303 123.9961 107.3563 103.7196 103.7164 114.4567 114.4632 111.8109 117.7907 129.6347 112.5735 126.8553 116.6213 116.523 119.0678 119.7498 121.1808 118.9325 120.6007 120.4471 118.9591 120.7283 120.3022 120.4625 119.5187 120.0188 120.4396 119.5478 120.0126 120.0243 119.9931 119.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 8 8 8 11 11 12 12 10 10 12 12 10 10 11 11 11 11 22 22 8 8 22 22 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 18 18 18 19 19 19 4 4 14 14 4 4 13 13 12 12 23 23 12 12 24 24 13 13 25 25 14 14 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 6 7 20 21 2 6 2 6 3 5 3 5 13 14 13 14 1 6 1 6 3 4 3 4 9 18 19 9 18 19 1 5 1 5 2 4 2 4 1 20 21 1 20 21 1 20 21 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -179.8456 0.0874 0.0029 -121.5173 121.5289 179.5061 -0.1486 -0.9121 179.4332 179.303 -0.465 -0.2859 179.9461 50.5802 -128.9643 -129.8016 50.6539 179.5683 -0.3589 -0.3893 179.6835 -179.0793 0.7131 0.88 -179.3276 0.1286 120.4954 -120.213 -179.7542 -59.3874 59.9042 -0.1442 179.7861 179.7465 -0.3232 0.8163 -179.5803 -179.0517 0.5516 -0.0786 114.4488 -114.6056 -120.0913 -5.564 125.3817 119.8839 -125.5887 5.3569 -179.3467 -0.9523 0.1911 178.5854 179.6654 -1.5055 0.1308 178.9599 -0.3637 179.5705 -178.7606 1.1737 -0.2839 179.7009 -179.1181 0.8667 0.2151 -179.8243 -179.7188 0.2418 0.1147 -179.8459 -179.8701 0.1693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6778 LenP2D= 22880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00780 0.00933 0.01079 0.01235 0.01323 0.01508 0.01551 0.01661 0.01873 0.02061 0.02073 0.02080 0.02093 0.02106 0.02107 0.02117 0.02120 0.02129 0.03859 0.04193 0.04651 0.05254 0.05938 0.08004 0.08884 0.11409 0.11507 0.14660 0.15908 0.16000 0.16000 0.16006 0.16012 0.18179 0.22000 0.22049 0.22627 0.23031 0.23577 0.24471 0.24996 0.25022 0.25344 0.25903 0.26154 0.27767 0.30740 0.30997 0.32899 0.32949 0.33768 0.33780 0.34544 0.34832 0.34863 0.34890 0.34988 0.35048 0.35560 0.36586 0.39890 0.41452 0.41679 0.41995 0.43693 0.45323 0.45748 0.45890 0.46116 0.48091 0.48617 0.50027 0.78776 1.00476 RFO step: Lambda=-3.58800378D-06. 1 2 3 0.00099840 0.00000123 0.00000000 0.00000351 0.00000343 0.00000343 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A42 A43 A44 A45 A46 A47 A48 A49 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.60758 2.88979 2.38652 2.37904 2.79868 2.67547 2.75506 2.59030 2.69083 1.93098 2.86664 2.59595 2.71909 2.95690 2.08651 2.08654 2.08040 2.08040 2.66812 2.66860 2.66744 2.06655 2.66695 2.06761 2.67155 2.06978 2.67172 2.06980 2.07031 1.83812 2.19006 2.04908 2.04402 2.12120 2.13642 2.02557 1.90801 2.26265 2.11252 1.78418 1.95414 1.95246 1.94973 1.94959 1.87488 2.09956 2.02525 2.15838 1.86921 1.84260 1.84297 1.98601 1.98577 1.92463 2.10296 2.20199 1.97823 2.18559 2.09162 2.00597 2.08644 2.09147 2.10522 2.08597 2.09220 2.10488 2.08680 2.09300 2.10328 2.09925 2.08652 2.09741 2.09849 2.08726 2.09744 2.09060 2.09633 2.09625 -3.13714 0.00152 0.00014 -2.12202 2.12222 3.13933 -0.00492 -0.01059 3.12834 -3.13933 0.00028 0.01057 -3.13300 1.03103 -2.09962 -2.11818 1.03435 3.13501 -0.00342 -0.00756 3.13720 -3.13943 0.00403 0.00308 -3.13665 0.00237 2.09160 -2.08590 3.13979 -1.05416 1.05152 -0.00261 3.13594 -3.14045 -0.00190 0.00737 -3.13138 -3.13881 0.00562 -0.00148 2.02778 -2.03106 -2.09380 -0.06454 2.15980 2.08879 -2.16513 0.05922 -3.12955 -0.00538 0.00101 3.12519 3.13627 -0.02093 0.00574 3.13172 -0.00574 3.13570 -3.12978 0.01165 -0.00781 3.13425 -3.13369 0.00836 0.00368 -3.13857 -3.13775 0.00318 0.00314 -3.13779 -3.13892 0.00334 -0.00014 0.00001 -0.00031 -0.00078 -0.00059 0.00047 0.00029 0.00017 0.00016 -0.00009 -0.00005 -0.00006 0.00030 0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00006 0.00006 0.00012 -0.00001 0.00011 -0.00002 0.00009 0.00003 0.00011 0.00002 0.00004 -0.00007 0.00019 0.00010 -0.00029 -0.00003 -0.00007 0.00010 -0.00002 -0.00006 0.00007 -0.00004 0.00001 0.00001 0.00004 0.00005 -0.00006 -0.00007 0.00010 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00030 -0.00024 -0.00006 0.00002 0.00013 -0.00015 -0.00005 -0.00003 0.00008 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00028 -0.00019 -0.00063 -0.00066 -0.00157 0.00051 0.00052 0.00071 0.00057 -0.00011 -0.00023 -0.00009 0.00035 -0.00046 0.00006 0.00007 -0.00005 -0.00005 -0.00018 -0.00007 -0.00007 -0.00008 -0.00007 -0.00014 -0.00019 -0.00011 -0.00022 -0.00011 -0.00009 0.00029 0.00005 0.00037 -0.00040 -0.00064 -0.00030 0.00095 -0.00008 0.00006 0.00002 0.00025 0.00006 0.00006 -0.00002 0.00003 -0.00035 0.00015 -0.00020 0.00005 -0.00026 -0.00016 -0.00016 0.00003 0.00007 0.00041 0.00013 -0.00033 0.00027 -0.00011 -0.00014 0.00026 -0.00016 -0.00006 0.00021 -0.00015 -0.00006 0.00021 -0.00014 0.00004 0.00011 -0.00001 0.00017 -0.00016 -0.00004 0.00019 -0.00015 0.00014 -0.00008 -0.00006 -0.00009 0.00011 -0.00008 0.00011 -0.00021 -0.00052 -0.00154 0.00173 0.00071 0.00081 0.00110 -0.00143 -0.00115 -0.00132 0.00008 0.00074 0.00214 -0.00033 -0.00054 -0.00008 -0.00029 0.00026 -0.00002 0.00002 -0.00025 0.00004 0.00019 -0.00018 0.00013 0.00028 -0.00008 -0.00010 0.00011 -0.00018 0.00002 -0.00026 0.00082 -0.00016 0.00092 0.00002 -0.00032 0.00034 -0.00018 -0.00053 0.00014 0.00026 -0.00009 0.00058 0.00052 0.00028 -0.00089 -0.00113 -0.00067 -0.00071 0.00074 0.00071 0.00034 0.00018 0.00058 0.00042 -0.00004 -0.00009 -0.00001 -0.00005 0.00035 -0.00020 0.00051 -0.00003 -0.00050 0.00005 -0.00045 0.00009 -0.00016 0.00014 0.00003 -0.00060 -0.00168 0.00105 0.00060 0.00006 -0.00005 -0.00015 -0.00021 -0.00012 0.00068 0.00040 0.00010 0.00009 -0.00003 -0.00003 0.00018 0.00012 0.00028 0.00002 0.00026 0.00004 0.00030 0.00014 0.00039 0.00014 0.00017 -0.00066 0.00088 0.00031 -0.00121 0.00024 -0.00042 0.00018 -0.00009 -0.00014 0.00023 -0.00027 -0.00005 -0.00005 0.00053 0.00053 -0.00062 -0.00046 0.00065 -0.00019 0.00037 -0.00004 -0.00005 0.00001 -0.00001 -0.00026 0.00137 -0.00092 -0.00045 -0.00002 0.00074 -0.00072 -0.00017 -0.00018 0.00036 -0.00016 0.00006 0.00009 -0.00021 0.00007 0.00014 -0.00008 0.00013 -0.00005 -0.00002 0.00006 -0.00004 0.00010 -0.00010 0.00000 0.00015 -0.00009 0.00003 -0.00016 0.00018 -0.00056 0.00045 -0.00201 -0.00100 0.00184 -0.00118 0.00328 0.00026 0.00029 -0.00115 -0.00102 -0.00246 -0.00056 -0.00030 -0.00035 -0.00009 -0.00176 0.00108 -0.00196 0.00089 -0.00009 0.00036 -0.00052 0.00034 0.00079 -0.00009 0.00012 -0.00013 -0.00027 -0.00052 0.00104 -0.00004 0.00151 0.00043 0.00003 0.00024 -0.00013 0.00000 0.00020 -0.00017 0.00006 0.00026 -0.00011 -0.00097 -0.00113 0.00048 0.00033 0.00114 0.00095 -0.00032 -0.00051 -0.00001 0.00008 0.00015 0.00024 -0.00032 0.00012 -0.00013 0.00031 -0.00063 0.00028 -0.00071 0.00019 0.00080 -0.00011 0.00035 -0.00055 -0.00044 -0.00005 -0.00060 -0.00126 -0.00325 0.00156 0.00111 0.00077 0.00052 -0.00025 -0.00044 -0.00021 0.00103 -0.00006 0.00016 0.00015 -0.00008 -0.00008 0.00001 0.00006 0.00021 -0.00005 0.00019 -0.00010 0.00012 0.00004 0.00016 0.00002 0.00008 -0.00037 0.00094 0.00068 -0.00161 -0.00041 -0.00072 0.00113 -0.00017 -0.00008 0.00025 -0.00002 0.00000 0.00001 0.00051 0.00056 -0.00097 -0.00031 0.00045 -0.00014 0.00011 -0.00019 -0.00021 0.00004 0.00006 0.00015 0.00147 -0.00128 -0.00019 -0.00013 0.00059 -0.00047 -0.00034 -0.00024 0.00057 -0.00031 0.00001 0.00030 -0.00036 0.00010 0.00025 -0.00009 0.00030 -0.00021 -0.00006 0.00025 -0.00019 0.00024 -0.00018 -0.00006 0.00006 0.00002 -0.00005 -0.00005 -0.00004 -0.00108 -0.00109 -0.00028 -0.00028 0.00266 -0.00008 0.00184 -0.00089 -0.00103 -0.00107 -0.00028 -0.00032 -0.00088 -0.00084 -0.00043 -0.00038 -0.00151 0.00107 -0.00193 0.00064 -0.00005 0.00055 -0.00070 0.00047 0.00107 -0.00018 0.00002 -0.00003 -0.00045 -0.00050 0.00078 0.00078 0.00135 0.00135 0.00006 -0.00009 0.00021 -0.00018 -0.00032 -0.00003 0.00032 0.00017 0.00047 -0.00045 -0.00084 -0.00041 -0.00080 0.00047 0.00024 0.00043 0.00020 0.00034 0.00026 0.00073 0.00066 -0.00037 0.00003 -0.00014 0.00026 -0.00028 0.00008 -0.00020 0.00016 0.00030 -0.00006 -0.00010 -0.00046 2.60714 2.88974 2.38592 2.37778 2.79544 2.67702 2.75617 2.59106 2.69135 1.93073 2.86620 2.59575 2.72012 2.95684 2.08667 2.08669 2.08032 2.08032 2.66812 2.66866 2.66765 2.06650 2.66714 2.06751 2.67166 2.06982 2.67188 2.06983 2.07039 1.83775 2.19100 2.04976 2.04241 2.12079 2.13570 2.02669 1.90784 2.26257 2.11277 1.78416 1.95414 1.95246 1.95024 1.95015 1.87391 2.09924 2.02570 2.15824 1.86932 1.84241 1.84276 1.98605 1.98583 1.92478 2.10443 2.20071 1.97804 2.18546 2.09222 2.00550 2.08610 2.09124 2.10580 2.08566 2.09221 2.10517 2.08645 2.09310 2.10353 2.09916 2.08682 2.09720 2.09842 2.08751 2.09725 2.09084 2.09615 2.09619 -3.13708 0.00154 0.00009 -2.12207 2.12219 3.13825 -0.00601 -0.01087 3.12806 -3.13667 0.00020 0.01242 -3.13389 1.03001 -2.10069 -2.11846 1.03402 3.13412 -0.00425 -0.00799 3.13682 -3.14094 0.00510 0.00115 -3.13600 0.00232 2.09215 -2.08660 3.14026 -1.05309 1.05135 -0.00259 3.13592 -3.14090 -0.00240 0.00815 -3.13060 -3.13746 0.00697 -0.00142 2.02769 -2.03085 -2.09398 -0.06487 2.15978 2.08911 -2.16496 0.05969 -3.13000 -0.00622 0.00061 3.12438 3.13674 -0.02069 0.00617 3.13192 -0.00540 3.13595 -3.12905 0.01231 -0.00818 3.13428 -3.13383 0.00862 0.00340 -3.13849 -3.13795 0.00334 0.00344 -3.13785 -3.13902 0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000776 0.000115 0.003941 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.650330e-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 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 12 12 13 13 14 14 15 15 16 16 17 8 9 10 11 10 11 12 8 11 22 7 8 10 9 18 19 20 21 13 14 15 23 16 24 17 25 17 26 27 1.3799 1.5292 1.2629 1.2589 1.481 1.4158 1.4579 1.3707 1.4239 1.0218 1.517 1.3737 1.4389 1.5647 1.1041 1.1041 1.1009 1.1009 1.4119 1.4122 1.4115 1.0936 1.4113 1.0941 1.4137 1.0953 1.4138 1.0953 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 10 10 11 8 8 11 7 7 8 6 6 6 9 9 18 1 1 5 1 1 1 7 7 20 2 2 4 3 3 4 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 11 12 12 11 22 22 8 10 10 9 18 19 18 19 19 5 6 6 7 20 21 20 21 21 4 6 6 4 5 5 13 14 14 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 105.3166 125.4809 117.4038 117.1137 121.5358 122.4079 116.0563 109.3211 129.6402 121.0383 102.2263 111.9639 111.8675 111.7111 111.7033 107.4229 120.2957 116.0381 123.666 107.0978 105.5734 105.5943 113.79 113.7764 110.273 120.4908 126.1646 113.3444 125.2252 119.8412 114.9335 119.5441 119.8325 120.6204 119.5174 119.8745 120.6005 119.565 119.9199 120.509 120.2784 119.5489 120.1727 120.2344 119.5912 120.1744 119.7825 120.1109 120.1065 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 8 8 8 11 11 12 12 10 10 12 12 10 10 11 11 11 11 22 22 8 8 22 22 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 18 18 18 19 19 19 4 4 14 14 4 4 13 13 12 12 23 23 12 12 24 24 13 13 25 25 14 14 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 6 7 20 21 2 6 2 6 3 5 3 5 13 14 13 14 1 6 1 6 3 4 3 4 9 18 19 9 18 19 1 5 1 5 2 4 2 4 1 20 21 1 20 21 1 20 21 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -179.7449 0.0871 0.0082 -121.5828 121.5945 179.8705 -0.282 -0.6069 179.2406 -179.8704 0.016 0.6058 -179.5079 59.0739 -120.2994 -121.3628 59.2638 179.6228 -0.1958 -0.4332 179.7481 -179.8762 0.2308 0.1765 -179.7165 0.1358 119.8401 -119.5131 179.8968 -60.3989 60.2479 -0.1494 179.6763 -179.9346 -0.1089 0.4224 -179.4149 -179.8408 0.3219 -0.0849 116.1832 -116.3711 -119.9661 -3.698 123.7477 119.679 -124.0528 3.3928 -179.3102 -0.3083 0.0581 179.06 179.6953 -1.1993 0.3288 179.4342 -0.3288 179.6621 -179.3233 0.6677 -0.4473 179.5791 -179.5473 0.4791 0.211 -179.827 -179.7799 0.1822 0.1799 -179.7822 -179.8467 -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|-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 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,6,8,10,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27OO1O1NNC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s12;s12;s13;s14;s15s16;s7;s7;s9;s9;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709705 0.000000 4.651157 4.657682 0.000000 4.119973 2.309347 2.349861 0.000000 2.380719 4.123949 2.272002 2.440534 0.000000 2.321376 2.389327 4.062048 2.426204 2.431195 0.000000 2.458447 3.142160 5.528394 3.883696 3.670860 1.499013 0.000000 1.366582 3.609985 3.511699 2.754383 1.377278 1.376272 2.339498 0.000000 1.504404 4.544682 5.800431 4.712097 3.611973 2.376334 1.546745 2.288792 0.000000 3.667581 1.206773 3.707190 1.485120 2.921404 1.431382 2.638596 2.464650 3.787677 0.000000 3.701512 3.625024 1.210841 1.414574 1.454989 2.854491 4.330080 2.440251 4.706929 2.574421 0.000000 5.583214 2.751740 2.813452 1.463288 3.768251 3.776215 5.149233 4.217401 6.122810 2.532071 2.446711 0.000000 6.391143 2.820212 3.961837 2.471212 4.795701 4.398096 5.601145 5.062835 6.739034 3.050096 3.577793 1.403567 0.000000 6.389947 3.898598 2.899425 2.479967 4.376756 4.795061 6.190833 5.050596 7.062834 3.661464 2.985990 1.403744 2.445537 0.000000 7.764925 3.993022 4.890259 3.747528 6.064927 5.762755 6.938259 6.423661 8.116276 4.380457 4.745532 2.412226 1.397012 2.806273 0.000000 7.763845 4.811166 4.082629 3.753278 5.741255 6.069332 7.419683 6.413993 8.385433 4.823641 4.319495 2.412486 2.806796 1.396755 2.422936 0.000000 8.368386 4.852524 4.942198 4.248443 6.464347 6.478381 7.745279 7.002560 8.850972 5.116786 5.046767 2.785197 2.426710 2.426368 1.398620 1.398802 0.000000 3.227047 3.227116 6.110120 4.324366 4.372827 2.167673 1.106660 3.106129 2.216206 2.994578 4.915087 5.467411 5.651055 6.654225 6.962860 7.793198 7.929588 0.000000 3.225703 3.239541 6.097897 4.320985 4.369060 2.167296 1.106823 3.104029 2.216274 2.997021 4.907849 5.461618 5.935954 6.389011 7.190955 7.568339 7.921512 1.774868 0.000000 2.062921 5.197132 6.411794 5.401868 4.217991 3.125845 2.237894 2.981966 1.099125 4.488987 5.355222 6.800852 7.287457 7.835593 8.677004 9.138393 9.512978 2.422346 3.016899 0.000000 2.062868 5.206060 6.402579 5.401206 4.216630 3.127058 2.237963 2.982003 1.099111 4.492155 5.350965 6.798130 7.517914 7.608080 8.867504 8.944639 9.508044 3.015869 2.422292 1.820389 0.000000 2.637378 5.148065 2.493823 3.365454 1.024391 3.360712 4.446754 2.112320 4.073939 3.945767 2.142633 4.582486 5.644336 5.026372 6.857366 6.361321 7.166192 5.165425 5.163087 4.577272 4.577338 0.000000 6.125055 2.492616 4.430403 2.691157 4.836849 4.090966 5.130626 4.881940 6.317474 2.840568 3.846849 2.171703 1.090168 3.433181 2.164169 3.896801 3.416114 4.990177 5.547383 6.744377 7.178432 5.727851 0.000000 6.125341 4.382752 2.564161 2.707379 4.065347 4.826854 6.230164 4.861614 6.924948 3.928982 2.801625 2.172680 3.433465 1.089530 3.895724 2.161871 3.414355 6.851541 6.397084 7.763166 7.357112 4.583667 4.334587 0.000000 8.492826 4.525047 5.848980 4.622451 6.921275 6.437084 7.497111 7.186921 8.737924 5.068117 5.663203 3.400653 2.153796 3.895855 1.089594 3.410403 2.160589 7.373838 7.757724 9.217597 9.536854 7.730262 2.486388 4.985315 0.000000 8.491200 5.771865 4.614716 4.630820 6.410508 6.921184 8.278198 7.171631 9.179875 5.740806 5.018911 3.401003 3.896327 2.153830 3.410283 1.089538 2.160641 8.728944 8.374407 9.979869 9.665538 6.933369 4.986335 2.483845 4.310185 0.000000 9.456759 5.831373 5.923968 5.336818 7.535559 7.550710 8.791229 8.090932 9.925657 6.174359 6.107347 3.873576 3.411194 3.410828 2.159310 2.159361 1.088379 8.943360 8.934766 10.583112 10.577610 8.211742 4.313120 4.310991 2.487805 2.487683 0.000000 1.1866771 0.2956941 0.2485382 -10.05166 -10.02965 -10.01442 -9.98202 -9.94642 -9.93114 -9.92053 -9.90313 -9.90230 -9.90072 -9.90037 -9.90000 -1.03171 -1.00865 -0.98653 -0.89613 -0.86180 -0.77847 -0.76078 -0.70608 -0.68176 -0.67925 -0.61750 -0.60321 -0.58821 -0.55398 -0.55078 -0.52432 -0.51351 -0.48082 -0.47262 -0.45504 -0.43297 -0.42986 -0.40289 -0.39813 -0.38815 -0.38220 -0.38178 -0.37498 -0.36874 -0.36330 -0.36066 -0.35082 -0.33778 -0.32656 -0.31637 -0.30592 -0.26978 -0.25643 -0.25200 -0.22481 -0.21916 -0.21080 -0.19978 -0.06298 -0.03711 -0.02944 -0.02189 0.00891 0.04527 0.06273 0.07376 0.08934 0.09393 0.09801 0.11152 0.12412 0.13556 0.13758 0.14628 0.15049 0.15264 0.16051 0.17122 0.18456 0.18826 0.19881 0.20612 0.21619 0.22034 0.22660 0.23354 0.23475 0.25039 0.26186 0.27400 0.27685 0.28738 0.28989 0.29955 0.30326 0.31218 0.32296 0.33174 0.33932 0.34618 0.35524 0.36050 0.36860 0.38027 0.38187 0.39421 0.40148 0.40747 0.41328 0.41863 0.43129 0.43265 0.43961 0.44806 0.46726 0.47653 0.48590 0.50141 0.50837 0.51999 0.53541 0.55140 0.56472 0.57457 0.59373 0.61700 0.62015 0.65134 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13237 0.85929 0.95354 0.88800 1.01159 1.11822 1.29401 0.20914 0.32095 0.45762 1.13241 0.85924 0.97112 0.83459 1.26622 1.11225 1.04337 0.36160 0.24526 0.35885 1.13242 0.85924 0.97071 0.83506 1.24060 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0.17431 1.17438 0.81413 0.75560 0.51493 0.92293 0.87085 0.83050 0.02964 0.12642 0.18526 1.17439 0.81414 0.75619 0.52343 0.94282 0.85793 0.81937 0.14675 0.07250 0.13650 0.51007 0.23848 0.50993 0.23708 0.51608 0.23858 0.51606 0.23848 0.47875 0.16445 0.51468 0.22344 0.51513 0.22908 0.51862 0.25076 0.51861 0.25097 0.51926 0.24891 4.0026 0.2797 0.0452 4.0126 -73.5224 -103.0671 -96.1925 1.3628 -0.6765 -6.8346 17.4050 -12.1398 -5.2652 1.3628 -0.6765 -6.8346 14.6542 -15.2441 11.5030 19.0898 32.5722 15.0181 6.8558 -2.0313 -0.8646 18.8774 -3825.9073 -1042.8535 -248.5783 99.4434 20.2866 -70.0645 -48.9591 24.7073 -24.2691 -844.8210 -764.4161 -194.5978 -55.3172 -3.2438 2.3773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,6,8,10,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27OO1O1NNC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s12;s12;s13;s14;s15s16;s7;s7;s9;s9;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.745401 0.000000 4.708621 4.760089 0.000000 4.119823 2.384593 2.376034 0.000000 2.385633 4.138399 2.323037 2.394115 0.000000 2.335664 2.410374 4.135523 2.439789 2.419435 0.000000 2.488739 3.155401 5.619928 3.918075 3.682764 1.516961 0.000000 1.379872 3.631965 3.573080 2.740151 1.370726 1.373718 2.359496 0.000000 1.529209 4.576770 5.887471 4.740608 3.632392 2.398932 1.564724 2.314586 0.000000 3.676936 1.262893 3.741913 1.481000 2.876957 1.438880 2.675173 2.448634 3.821974 0.000000 3.699894 3.699634 1.258935 1.415796 1.423926 2.877866 4.369487 2.438887 4.736365 2.575254 0.000000 5.577670 2.800429 2.819309 1.457912 3.726600 3.774961 5.167633 4.198014 6.141460 2.511259 2.451826 0.000000 6.399058 2.974155 3.882118 2.479716 4.728212 4.441474 5.682618 5.052750 6.799164 3.101454 3.541845 1.411907 0.000000 6.392372 3.856378 3.020804 2.483564 4.393435 4.767536 6.162327 5.044545 7.058222 3.596103 3.063105 1.412164 2.453326 0.000000 7.787692 4.109540 4.834583 3.771060 6.024579 5.808952 7.017122 6.429380 8.183124 4.425225 4.740160 2.439217 1.411548 2.826673 0.000000 7.782248 4.788729 4.172892 3.773792 5.764951 6.062664 7.412071 6.422996 8.400254 4.785997 4.393165 2.439804 2.827697 1.411287 2.446030 0.000000 8.397480 4.895757 4.957216 4.277878 6.463777 6.504482 7.786025 7.017930 8.899337 5.125029 5.087464 2.819998 2.450181 2.449493 1.413722 1.413813 0.000000 3.249036 3.249331 6.199108 4.368033 4.380133 2.184766 1.104133 3.120206 2.223892 3.043985 4.956784 5.498250 5.746872 6.639917 7.055286 7.800096 7.983652 0.000000 3.246966 3.250395 6.189369 4.360428 4.374455 2.183581 1.104149 3.117160 2.223804 3.041635 4.948242 5.485472 6.050618 6.335564 7.297954 7.538527 7.964571 1.779978 0.000000 2.110549 5.232038 6.518191 5.445092 4.264952 3.155931 2.247243 3.027713 1.100902 4.532055 5.403642 6.834501 7.349413 7.859109 8.747510 9.179513 9.576523 2.418223 3.011154 0.000000 2.110829 5.233896 6.512879 5.441936 4.263061 3.157201 2.247076 3.028011 1.100902 4.532516 5.399493 6.826960 7.595267 7.602968 8.949712 8.957968 9.563083 3.009570 2.417707 1.806616 0.000000 2.635062 5.159911 2.505269 3.308626 1.021833 3.347517 4.458281 2.103419 4.092259 3.898744 2.085654 4.529072 5.549410 5.048612 6.791360 6.387615 7.153518 5.171439 5.166986 4.627495 4.626766 0.000000 6.126604 2.756595 4.294867 2.694590 4.730411 4.162556 5.261535 4.862671 6.399915 2.947631 3.766225 2.174291 1.093572 3.441061 2.181727 3.921186 3.444220 5.140844 5.736886 6.816404 7.285226 5.582276 0.000000 6.115179 4.285585 2.798569 2.701854 4.114756 4.764325 6.151757 4.848456 6.883670 3.822515 2.922859 2.175473 3.441884 1.094132 3.920756 2.180984 3.443641 6.790499 6.270107 7.761187 7.306655 4.657395 4.339985 0.000000 8.517942 4.681517 5.761326 4.649128 6.866607 6.500383 7.604475 7.193435 8.822027 5.139355 5.641088 3.430330 2.171870 3.921939 1.095282 3.440373 2.180540 7.496578 7.909447 9.297932 9.640996 7.641608 2.508436 5.016019 0.000000 8.509162 5.717189 4.751021 4.653098 6.457291 6.900950 8.245278 7.183337 9.178587 5.686394 5.116129 3.431086 3.922978 2.172104 3.440382 1.095294 2.180649 8.711798 8.303163 10.011622 9.655879 6.993793 5.016462 2.507647 4.348496 0.000000 9.493000 5.875640 5.943286 5.373436 7.543636 7.582777 8.836796 8.113477 9.980136 6.189499 6.155629 3.915560 3.442456 3.441869 2.180109 2.180144 1.095562 9.002548 8.982130 10.652763 10.637904 8.208166 4.350122 4.349440 2.513839 2.513890 0.000000 1.1610676 0.2915985 0.2479695 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6778 LenP2D= 22821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.85D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -797.082441989654 -796.653764610221 0.428677379433 -797.215934221568 -0.562169611348 -797.453342110585 -0.237407889017 -797.454774115109 -0.001432004525 -797.459734433337 -0.004960318228 -797.460416846029 -0.000682412692 -797.460486059638 -0.000069213609 -797.460517866179 -0.000031806541 -797.460518889909 -0.000001023730 -797.460568234184 -0.000049344275 -797.460568142890 0.000000091294 -797.460568482441 -0.000000339551 -797.460568515839 -0.000000033398 -797.460568538115 -0.000000022276 -797.460568539740 -0.000000001625 -797.460568539764 -0.000000000024 -797.460568539780 -0.000000000015 -797.460568540 18 7.944147868304e+02 -4.184001575108e+03 1.431237187878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57474497e+00 1.10041961e-01 1.77654661e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000688458 -0.010919982 -0.002542747 -0.024712532 0.076661508 0.017872617 -0.045901687 -0.052878917 -0.011766086 0.001758926 -0.011574170 -0.002453797 -0.001918823 0.022471057 0.004858053 -0.000039012 -0.004578251 -0.000716868 0.001669084 0.014349895 0.003319063 -0.013354395 -0.007493590 -0.001805608 0.009580734 -0.001599505 -0.000355432 0.019312302 -0.068919989 -0.015883928 0.048638803 0.033769586 0.007332463 0.016119033 -0.001172260 -0.000643216 0.005377902 0.002914542 -0.003445434 0.004856841 -0.003378191 0.002739732 -0.004193024 0.007720144 -0.005393084 -0.005783009 -0.006458166 0.005619156 -0.010075268 0.001412936 0.000482317 0.001260811 -0.000727505 0.000430129 0.001244827 -0.000524516 -0.000804609 0.003133006 0.004321593 0.001900041 0.003094177 0.004763050 0.000144109 -0.004533262 0.001942654 0.000625904 0.001011141 -0.000094528 -0.000977693 0.001646784 -0.001125478 0.001122559 -0.001682548 0.002966151 -0.002089911 -0.002253396 -0.002528831 0.002202584 -0.004945872 0.000680761 0.000229687 0.076661508 0.016846175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.472484369785 -797.472532507596 -0.000048137811 -797.472507770881 0.000024736715 -797.472537109503 -0.000029338622 -797.472538136841 -0.000001027337 -797.472538198856 -0.000000062015 -797.472538211965 -0.000000013109 -797.472538213203 -0.000000001238 -797.472538213317 -0.000000000113 -797.472538213315 0.000000000002 -797.472538213 10 7.937633517645e+02 -4.166771051265e+03 1.422997883093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834615 -18.753682 -18.742809 -14.077118 -14.063101 -10.054841 -10.033516 -10.017160 -9.986359 -9.949130 -9.935698 -9.927656 -9.907944 -9.907364 -9.906155 -9.905835 -9.905579 -1.024917 -0.988934 -0.953184 -0.900248 -0.863888 -0.774651 -0.759457 -0.709312 -0.682565 -0.676698 -0.618319 -0.611053 -0.595814 -0.554625 -0.551487 -0.523012 -0.515302 -0.480741 -0.470103 -0.456849 -0.432658 -0.430747 -0.403062 -0.398206 -0.389421 -0.379007 -0.378561 -0.374058 -0.369072 -0.357548 -0.354882 -0.346222 -0.337959 -0.322917 -0.317390 -0.306630 -0.272231 -0.250835 -0.245512 -0.223679 -0.217898 -0.210238 -0.204068 -0.068705 -0.043853 -0.034287 -0.031516 -0.000952 0.041966 0.056158 0.070985 0.086030 0.087324 0.096205 0.102257 0.113697 0.131907 0.133471 0.141809 0.147545 0.148700 0.157468 0.163830 0.177695 0.182560 0.197449 0.202027 0.214221 0.219293 0.223189 0.229181 0.232831 0.248327 0.258542 0.268383 0.273379 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0.53213 -0.48595 -0.12805 0.32230 0.45226 0.20511 0.93525 1.59292 1.15723 -0.93970 -1.19484 0.16398 -0.44864 0.19904 0.86732 -0.05315 -0.16423 -0.02218 -0.09050 -0.27934 -0.07146 -0.12278 0.04315 0.27535 0.03154 0.23390 0.31993 -0.28094 -0.39075 -0.73094 3.48781 -0.63209 -0.67371 -1.10142 0.34874 -0.36208 -0.28433 -0.71050 -0.14965 -0.36594 0.09640 0.29363 0.16117 -0.56339 0.03588 0.07063 0.26668 0.25790 -0.00481 -0.76160 -0.39532 -0.19129 0.49362 0.14316 -0.11346 -0.45850 0.14756 0.91638 0.28102 0.01895 0.15616 -0.25505 -2.21148 1.16267 0.02163 0.13304 -1.94011 -2.82602 0.49473 0.47640 0.12470 -1.33366 -1.88481 -0.21909 0.05199 0.02707 -0.06336 0.06917 -0.00276 0.01430 0.14069 -0.00183 -0.00170 0.01005 0.00585 -0.00006 0.00509 -0.04508 -0.01078 -0.04936 -0.00573 -0.01360 -0.01036 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13241 0.85926 0.95558 0.89618 0.99961 1.11714 1.28894 0.21408 0.33500 0.45677 1.13253 0.85915 0.97545 0.85905 1.27298 1.06393 1.03784 0.38938 0.26034 0.36981 1.13253 0.85916 0.97487 0.85776 1.21355 1.10187 1.06369 0.35419 0.29203 0.38069 1.15925 0.83091 0.81916 0.78713 0.96620 0.96551 1.13494 0.18223 0.09725 0.43812 1.15909 0.83116 0.82568 0.72317 0.96753 1.01083 1.16613 0.08611 0.17756 0.43424 1.17415 0.81412 0.73651 0.40569 0.89667 0.87266 0.89901 -0.03087 -0.05056 0.25384 1.17425 0.81423 0.72538 0.65569 0.82200 0.90820 0.95148 0.06618 0.13761 0.24215 1.17439 0.81397 0.78193 0.21250 0.78579 0.92420 0.83032 -0.00282 0.06185 0.15865 1.17450 0.81409 0.75212 0.64613 0.90421 0.68588 0.96442 0.10397 0.05693 0.20402 1.17453 0.81390 0.78555 0.25776 0.89715 0.82351 0.76846 0.10208 0.09769 0.16359 1.17445 0.81437 0.78982 0.15219 0.83512 0.86367 0.79973 0.11387 0.14215 0.15849 1.17437 0.81406 0.76257 0.32289 0.78166 0.90780 0.88262 -0.15422 -0.00324 0.00511 1.17440 0.81403 0.75738 0.53106 0.92589 0.84978 0.83549 0.06211 0.16996 0.21222 1.17439 0.81404 0.75675 0.52943 0.92137 0.85842 0.83244 0.05583 0.19003 0.19322 1.17441 0.81415 0.75556 0.52626 0.91092 0.85488 0.84091 0.00589 0.17896 0.15676 1.17441 0.81416 0.75567 0.52478 0.91385 0.84980 0.84300 0.02809 0.14213 0.17277 1.17443 0.81417 0.75630 0.53594 0.93654 0.83691 0.82746 0.14253 0.10033 0.11346 0.51046 0.23507 0.51037 0.23368 0.51491 0.24100 0.51489 0.24092 0.47994 0.15781 0.51389 0.23620 0.51375 0.24116 0.51572 0.25702 0.51570 0.25723 0.51583 0.25567 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 25 26 27 O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.254976 -0.220454 -0.230336 -0.380703 -0.381496 0.028780 -0.497171 0.259213 -0.306267 0.115779 0.156137 0.506384 -0.332329 -0.325922 -0.218705 -0.218645 -0.238075 0.254473 0.255952 0.244089 0.244193 0.362254 0.249906 0.245088 0.227253 0.227077 0.228503 0.00000 1.65864284e+00 1.14649178e-01 3.85502574e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2158 0.2914 0.0980 4.2270 -71.7658 -105.0001 -95.8952 1.3083 -0.6508 -7.9535 19.1213 -14.1131 -5.0082 1.3083 -0.6508 -7.9535 17.9932 -13.8743 14.9296 22.9235 37.7302 19.0206 5.0962 -1.6894 0.2744 21.2138 -3794.8125 -1032.9510 -293.8489 102.8525 26.2880 -67.5674 -70.8805 22.5828 -47.7168 -852.3734 -766.2892 -200.6031 -63.8724 -5.8181 -1.1152 0 -797.4725382 9.292E-9 2.787E-4 14.2161902,-10.4927303,-3.7234599,0.9727078,-0.4838798,-5.9132228 C01 [X(C12H10N2O3)] 1.6586428 0.1146492 0.0385503 @ -0.000121965 -0.000090608 -0.000032893 0.000330601 -0.000190290 -0.000034932 0.000416530 0.000648219 0.000122371 0.000850297 0.000970176 0.000251919 0.000005317 -0.000187699 -0.000084832 0.000285775 -0.000108976 0.000010154 0.000004856 -0.000150680 -0.000033784 0.000315127 0.000286851 0.000056003 -0.000014914 0.000001033 -0.000006979 -0.001097423 -0.000117414 -0.000137444 -0.000650983 -0.001213077 -0.000211021 -0.000361314 -0.000087510 -0.000000196 0.000150981 0.000050553 -0.000083646 0.000135493 -0.000105121 0.000083845 -0.000049602 0.000043635 -0.000039257 -0.000037942 -0.000074503 0.000028814 -0.000039413 0.000031965 0.000027576 -0.000029712 0.000081343 0.000035492 -0.000025474 0.000086749 0.000003772 -0.000008957 -0.000000865 0.000006178 -0.000006605 0.000003063 -0.000020665 0.000053612 0.000108778 0.000023013 -0.000000498 0.000003123 0.000030727 -0.000001791 0.000011453 -0.000008313 -0.000037771 0.000005254 -0.000005372 -0.000025465 -0.000005141 0.000019463 -0.000038759 -0.000000313 0.000000007 220.13999999999993 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,6,8,10,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27OO1O1NNC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s12;s12;s13;s14;s15s16;s7;s7;s9;s9;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000270287 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,6,8,10,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27OO1O1NNC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s12;s12;s13;s14;s15s16;s7;s7;s9;s9;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14817.inp" -scrdir="/scratch/" chk=000270287-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 000270287 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.001216 0.000279 0.022775 0.007438 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.787111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.5372728438 190 448 190 60 60 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 27 27 27 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 0 0 0 220.13999999999993 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,6,8,10,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27OO1O1NNC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s12;s12;s13;s14;s15s16;s7;s7;s9;s9;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.745402 0.000000 4.708621 4.760088 0.000000 4.119823 2.384593 2.376033 0.000000 2.385633 4.138400 2.323037 2.394116 0.000000 2.335665 2.410374 4.135523 2.439789 2.419435 0.000000 2.488740 3.155400 5.619927 3.918074 3.682764 1.516961 0.000000 1.379873 3.631965 3.573079 2.740151 1.370726 1.373719 2.359497 0.000000 1.529209 4.576770 5.887470 4.740608 3.632392 2.398932 1.564725 2.314586 0.000000 3.676937 1.262893 3.741913 1.481000 2.876958 1.438880 2.675172 2.448634 3.821974 0.000000 3.699895 3.699634 1.258934 1.415796 1.423927 2.877866 4.369487 2.438887 4.736366 2.575254 0.000000 5.577670 2.800428 2.819309 1.457912 3.726601 3.774960 5.167632 4.198013 6.141460 2.511259 2.451825 0.000000 6.399058 2.974155 3.882118 2.479716 4.728212 4.441473 5.682618 5.052750 6.799164 3.101454 3.541845 1.411907 0.000000 6.392372 3.856378 3.020804 2.483565 4.393436 4.767536 6.162326 5.044545 7.058222 3.596103 3.063104 1.412164 2.453327 0.000000 7.787693 4.109540 4.834583 3.771059 6.024580 5.808952 7.017122 6.429380 8.183125 4.425226 4.740160 2.439217 1.411549 2.826673 0.000000 7.782248 4.788728 4.172892 3.773792 5.764952 6.062664 7.412070 6.422996 8.400254 4.785997 4.393164 2.439804 2.827697 1.411287 2.446029 0.000000 8.397480 4.895757 4.957216 4.277877 6.463777 6.504482 7.786025 7.017930 8.899337 5.125029 5.087463 2.819999 2.450181 2.449494 1.413722 1.413812 0.000000 3.249037 3.249331 6.199107 4.368033 4.380134 2.184766 1.104134 3.120206 2.223892 3.043985 4.956784 5.498249 5.746871 6.639917 7.055286 7.800095 7.983652 0.000000 3.246967 3.250395 6.189368 4.360428 4.374455 2.183581 1.104148 3.117160 2.223804 3.041634 4.948243 5.485472 6.050618 6.335564 7.297954 7.538527 7.964571 1.779978 0.000000 2.110549 5.232038 6.518190 5.445092 4.264952 3.155931 2.247244 3.027714 1.100902 4.532055 5.403642 6.834501 7.349413 7.859109 8.747511 9.179513 9.576523 2.418223 3.011154 0.000000 2.110829 5.233896 6.512878 5.441937 4.263061 3.157202 2.247076 3.028011 1.100902 4.532516 5.399493 6.826960 7.595267 7.602968 8.949713 8.957968 9.563083 3.009571 2.417708 1.806616 0.000000 2.635062 5.159911 2.505269 3.308626 1.021833 3.347518 4.458281 2.103419 4.092258 3.898744 2.085655 4.529072 5.549410 5.048612 6.791360 6.387615 7.153518 5.171439 5.166986 4.627495 4.626765 0.000000 6.126603 2.756594 4.294866 2.694589 4.730411 4.162555 5.261534 4.862671 6.399914 2.947631 3.766225 2.174290 1.093571 3.441061 2.181728 3.921185 3.444221 5.140844 5.736885 6.816403 7.285225 5.582275 0.000000 6.115179 4.285585 2.798569 2.701855 4.114756 4.764324 6.151757 4.848455 6.883670 3.822515 2.922858 2.175473 3.441884 1.094131 3.920756 2.180983 3.443641 6.790498 6.270108 7.761187 7.306655 4.657395 4.339984 0.000000 8.517942 4.681516 5.761326 4.649128 6.866608 6.500383 7.604475 7.193435 8.822027 5.139355 5.641088 3.430330 2.171870 3.921940 1.095282 3.440373 2.180541 7.496577 7.909446 9.297932 9.640996 7.641608 2.508436 5.016019 0.000000 8.509162 5.717189 4.751022 4.653099 6.457292 6.900950 8.245278 7.183337 9.178587 5.686395 5.116129 3.431086 3.922978 2.172104 3.440381 1.095294 2.180648 8.711798 8.303164 10.011622 9.655880 6.993794 5.016462 2.507647 4.348496 0.000000 9.493000 5.875639 5.943286 5.373436 7.543636 7.582776 8.836795 8.113477 9.980136 6.189499 6.155629 3.915560 3.442456 3.441869 2.180109 2.180144 1.095562 9.002548 8.982130 10.652762 10.637904 8.208166 4.350122 4.349440 2.513839 2.513889 0.000000 C12H10N2O3 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 0 0 0 220.13999999999993 AuxInfo=1/0/N:17,15,16,13,14,7,9,12,6,8,10,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27OO1O1NNC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s12;s12;s13;s14;s15s16;s7;s7;s9;s9;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1610676 0.2915985 0.2479695 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= 7503 NPrTT= 39168 LenC2= 6778 LenP2D= 22821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.85D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -797.087920624234 -796.472502714776 0.615417909459 -797.127989419925 -0.655486705150 -797.467072113250 -0.339082693324 -797.463436813677 0.003635299572 -797.464119955124 -0.000683141446 -797.472330162671 -0.008210207548 -797.472450868115 -0.000120705444 -797.472458457142 -0.000007589026 -797.472524739939 -0.000066282797 -797.472523724511 0.000001015429 -797.472525042009 -0.000001317499 -797.472525015199 0.000000026810 -797.472525058209 -0.000000043010 -797.472525060590 -0.000000002381 -797.472525060638 -0.000000000048 -797.472525060707 -0.000000000069 -797.472525060678 0.000000000028 -797.472525061 18 7.937634337945e+02 -4.166771238643e+03 1.422998006944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121601. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 3.74D+02 9.13D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 1.81D+02 2.28D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 7.14D-01 1.02D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 6.68D-04 2.13D-03. 71 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 1.20D-07 4.28D-05. 15 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 8.73D-12 4.00D-07. 3 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 1.67D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.968 -2.504 139.277 2.501 10.128 93.036 358.115 -30.072 330.706 10.717 24.454 171.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1537.300S 2018-03-17T06:21:19.000+01:00 -18.83461 -18.75368 -18.74281 -14.07712 -14.06310 -10.05484 -10.03351 -10.01716 -9.98636 -9.94913 -9.93570 -9.92764 -9.90795 -9.90736 -9.90615 -9.90583 -9.90558 -1.02491 -0.98893 -0.95318 -0.90025 -0.86389 -0.77465 -0.75945 -0.70931 -0.68257 -0.67670 -0.61832 -0.61105 -0.59581 -0.55462 -0.55149 -0.52301 -0.51530 -0.48074 -0.47010 -0.45685 -0.43266 -0.43075 -0.40306 -0.39820 -0.38942 -0.37901 -0.37856 -0.37406 -0.36907 -0.35755 -0.35488 -0.34622 -0.33796 -0.32292 -0.31739 -0.30663 -0.27223 -0.25084 -0.24551 -0.22368 -0.21790 -0.21024 -0.20406 -0.06871 -0.04385 -0.03429 -0.03152 -0.00095 0.04197 0.05615 0.07098 0.08603 0.08732 0.09621 0.10226 0.11370 0.13191 0.13348 0.14181 0.14755 0.14870 0.15748 0.16383 0.17769 0.18255 0.19746 0.20203 0.21426 0.21932 0.22319 0.22919 0.23283 0.24832 0.25855 0.26838 0.27340 0.28174 0.28805 0.29329 0.30235 0.30825 0.31625 0.32657 0.33746 0.34399 0.34807 0.35943 0.36326 0.37147 0.37305 0.38902 0.39455 0.40047 0.40853 0.41251 0.42722 0.42944 0.43547 0.43874 0.46178 0.46750 0.47158 0.48909 0.50197 0.51534 0.52211 0.53540 0.54028 0.56395 0.58698 0.60734 0.62010 0.62877 0.65126 0.65287 0.66740 0.67658 0.71237 0.72364 0.76176 0.77091 0.77866 0.79079 0.79811 0.81345 0.85311 0.87160 0.88071 0.90110 0.91609 0.92514 0.93239 0.95199 0.96044 0.96907 0.97557 0.99436 1.02824 1.03404 1.04978 1.05837 1.09863 1.11397 1.13006 1.15920 1.17362 1.22350 1.25117 1.32310 1.35447 1.44094 1.47446 1.51493 1.67969 1.71651 1.75724 22.26305 22.36550 22.39502 22.49641 22.53418 22.54577 22.56371 22.60902 22.63524 22.67392 22.70923 22.77328 31.45143 31.52351 41.50369 41.54533 41.57281 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 25 26 27 O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.254968 -0.220477 -0.230299 -0.380689 -0.381476 0.028894 -0.497215 0.259141 -0.306280 0.115798 0.156103 0.506293 -0.332287 -0.325918 -0.218708 -0.218648 -0.238102 0.254470 0.255961 0.244098 0.244197 0.362254 0.249893 0.245120 0.227252 0.227077 0.228516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.254968 -0.220477 -0.230299 -0.380689 -0.019222 0.028894 0.013217 0.259141 0.182015 0.115798 0.156103 0.506293 -0.082394 -0.080798 0.008544 0.008429 -0.009585 0.00000 -1.65901499e+00 -1.07979502e-01 4.23529485e-02 2.13968360e+02 -2.50381328e+00 1.39277422e+02 2.50063426e+00 1.01281446e+01 9.30357417e+01 -8.8334 -2.6450 0.0001 0.0009 0.0011 7.7571 39.0731 43.2096 54.8738 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 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|A|A|A|A|A|A|A|A|A 38.9961 43.1679 54.8566 83.0991 111.1337 147.6987 186.7823 246.0471 259.5598 261.1781 286.4189 374.4042 406.6313 418.4732 462.5724 502.2345 544.8691 572.9220 597.6523 613.3884 628.1104 658.9943 694.1685 703.5529 710.3876 725.5748 734.7878 769.1208 818.0253 831.7890 836.8634 873.8865 911.9694 967.0966 968.4050 988.7972 991.0218 992.6033 1028.6100 1045.0173 1050.7951 1087.5042 1116.9114 1156.2503 1172.3932 1177.7721 1187.1650 1201.4528 1244.4097 1278.3790 1291.2249 1317.9026 1329.7490 1362.7352 1386.2702 1439.8589 1472.5274 1482.0457 1486.0608 1511.0653 1598.9516 1610.3373 1617.2551 1657.8749 1675.4997 3008.8573 3050.8032 3058.9138 3125.2146 3130.3256 3142.3688 3156.3153 3167.8090 3176.0260 3565.5536 3.3824 3.8846 2.6946 5.6292 5.4415 8.4376 6.8451 7.1697 4.6890 4.8290 6.2257 12.2923 2.8070 6.4380 9.5656 3.8959 6.8207 9.6634 1.2732 5.5053 8.4952 6.3288 1.8460 5.2636 6.3873 5.2758 7.2410 2.1914 1.2108 5.4802 1.3045 5.6834 1.4428 1.4308 3.6966 5.2972 1.3336 6.0733 2.1476 5.1543 1.5814 1.6380 5.4123 1.1189 1.0503 2.7814 1.2857 1.1183 1.9254 1.9617 4.0638 1.3083 1.4183 4.0296 10.0093 2.2558 1.1130 2.1608 1.1996 3.6611 6.5572 6.2106 7.9995 9.2572 9.6335 1.0592 1.0586 1.1055 1.1119 1.0850 1.0893 1.0940 1.0968 1.1002 1.0783 0.0030 0.0043 0.0048 0.0229 0.0396 0.1084 0.1407 0.2557 0.1861 0.1941 0.3009 1.0152 0.2735 0.6643 1.2059 0.5790 1.1931 1.8688 0.2680 1.2204 1.9747 1.6193 0.5241 1.5351 1.8991 1.6364 2.3034 0.7638 0.4774 2.2339 0.5383 2.5572 0.7070 0.7884 2.0425 3.0515 0.7717 3.5255 1.3388 3.3164 1.0288 1.1413 3.9780 0.8814 0.8506 2.2732 1.0676 0.9511 1.7567 1.8889 3.9919 1.3389 1.4777 4.4089 11.3332 2.7554 1.4219 2.7964 1.5608 4.9253 9.8774 9.4890 12.3273 14.9911 15.9340 5.6500 5.8054 6.0943 6.3984 6.2642 6.3371 6.4211 6.4846 6.5389 8.0771 4.5113 0.4275 0.0813 3.0202 0.1000 1.5733 0.5303 5.6833 10.5054 8.4696 8.6504 2.0611 0.4765 2.1645 10.4057 8.3414 34.1494 1.2647 95.0473 6.7380 4.2991 29.6721 51.5462 7.1002 0.0901 13.0215 30.4954 35.9295 0.3916 0.7329 0.0769 71.5130 5.9515 1.2632 9.0427 29.8449 0.3073 2.0599 36.3812 51.5306 0.1112 22.4530 78.3674 0.7649 0.0228 11.2599 1.3181 0.0581 33.1414 9.0421 203.1491 1.7649 9.2970 79.9360 1.3352 12.0028 7.8301 74.6536 0.4534 225.7802 54.6455 20.6091 246.4753 318.8279 500.6703 22.8074 54.0696 7.4804 20.4722 0.0093 10.8924 35.4533 16.8462 4.1693 113.2884 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.07 0.00 -0.02 -0.16 0.00 -0.02 -0.12 0.00 -0.01 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.01 0.04 0.27 0.00 -0.01 -0.09 0.00 -0.01 -0.09 0.00 0.00 -0.03 0.06 0.03 -0.02 -0.06 -0.03 0.04 0.05 0.03 0.06 -0.06 -0.02 0.12 0.00 0.01 0.13 -0.09 0.13 -0.16 0.09 -0.17 -0.12 -0.26 0.05 0.46 0.28 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