Gaussian 09 GINC-KIMIK2027 CBGUSER 000019111 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,10,8,9,6,7,4,5,12,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:22OO1NC3CC3C3C3C3C3C2C3C2HHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s5;s1s2s3;s11;s5;s6;s7;s8;s9;s10;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26974.inp" -scrdir="/scratch/" chk=000019111.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 5 12 12 12 20 21 5 6 7 11 14 8 15 9 16 10 17 10 18 19 13 22 1.4341 1.3634 1.2264 1.373 1.0145 1.0144 1.4915 1.3949 1.395 1.4778 1.0987 1.3948 1.0866 1.3948 1.0869 1.3949 1.0862 1.3949 1.0861 1.0861 1.2008 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 12 20 5 5 6 1 1 1 4 4 11 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 20 21 21 6 7 7 4 11 14 11 14 14 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 2 3 3 115.6421 121.3737 121.3911 117.2351 120.0081 120.0012 119.9906 109.7518 109.4479 106.9506 112.6552 108.2766 109.5912 119.9994 121.5002 118.4964 120.0118 120.7716 119.2165 120.0051 120.0144 119.9802 119.9931 120.0156 119.9913 119.9999 119.9981 120.002 125.386 110.3132 124.3008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 5 11 5 11 11 13 11 13 13 22 13 22 2 21 2 21 -1 -1 -2 -2 179.6618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9743 180.4086 180.0039 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 12 12 12 5 5 20 20 21 21 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 18 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 11 14 2 3 1 2 1 2 1 11 14 1 11 14 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 19 175.8933 -59.9946 58.6493 -0.0017 -179.9941 -0.0232 179.9843 -179.992 0.0155 32.2087 -90.0143 148.6203 -147.7718 90.0052 -31.3602 -179.9868 0.7551 -0.0063 -179.2644 179.9971 -0.1191 0.0166 179.9004 -0.0104 -179.8272 179.2699 -0.5469 -0.0103 179.9514 -179.8959 0.0657 0.0167 -179.9474 179.8335 -0.1305 -0.0064 179.9577 -179.968 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4336 LenP2D= 15156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.72D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00539 0.01674 0.01760 0.02043 0.02138 0.02156 0.02157 0.02158 0.02159 0.02161 0.02171 0.02182 0.02236 0.02393 0.03659 0.06142 0.06583 0.07611 0.07876 0.08413 0.12282 0.15264 0.15918 0.15983 0.16002 0.16007 0.16013 0.16105 0.19067 0.22003 0.22044 0.23244 0.23989 0.25078 0.25949 0.27090 0.29804 0.32721 0.34058 0.35008 0.35214 0.35232 0.35264 0.35274 0.35389 0.37883 0.41998 0.42400 0.43117 0.45187 0.45299 0.45489 0.46461 0.46551 0.46857 0.50732 0.51889 0.90687 1.04092 RFO step: Lambda=-2.31535979D-07. 1 2 3 0.00139334 0.00000212 0.00000000 0.00000072 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.87067 2.67075 2.37737 2.59864 1.92207 1.91986 2.88287 2.67595 2.67960 2.77166 2.09361 2.66813 2.07058 2.66808 2.07175 2.67324 2.07064 2.67316 2.07022 2.07093 2.32658 2.03072 1.99791 2.10057 2.07201 2.11060 2.12495 2.07059 2.08733 1.90395 1.85575 1.84844 2.00881 1.91152 1.92773 2.09715 2.08628 2.09973 2.09751 2.08378 2.10183 2.09733 2.09230 2.09355 2.09622 2.09147 2.09549 2.09084 2.09580 2.09654 2.17827 1.90371 2.20120 3.13360 3.14212 3.09257 3.13437 1.68518 -2.42186 -0.37074 0.02896 -3.11676 0.00384 3.14124 -3.13455 0.00285 1.58055 -0.50297 -2.68688 -1.53360 2.66607 0.48216 -3.10794 0.04191 0.00596 -3.12738 3.10975 -0.01948 -0.00501 -3.13424 -0.00318 -3.14012 3.13010 -0.00684 0.00127 3.14000 3.13038 -0.01408 -0.00059 -3.13768 3.13635 -0.00074 0.00154 3.13862 -3.13718 -0.00010 -0.00007 -0.00020 0.00002 0.00008 0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00004 0.00000 0.00004 0.00001 0.00003 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 0.00011 0.00002 -0.00011 0.00003 -0.00001 -0.00002 0.00010 -0.00012 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00029 -0.00001 0.00024 0.00003 0.00001 0.00004 0.00011 0.00005 0.00002 0.00012 0.00011 0.00004 0.00009 0.00008 0.00016 0.00005 0.00009 0.00005 0.00006 0.00020 0.00007 0.00007 0.00014 0.00010 -0.00024 0.00036 -0.00030 -0.00005 -0.00023 0.00027 0.00010 0.00009 0.00015 -0.00037 0.00002 0.00000 -0.00001 0.00007 0.00000 -0.00008 0.00001 -0.00004 0.00002 0.00000 -0.00006 0.00006 -0.00004 0.00004 0.00001 0.00008 -0.00018 0.00010 -0.00021 -0.00003 0.00031 -0.00053 0.00156 0.00170 0.00145 -0.00105 -0.00060 -0.00025 0.00021 -0.00078 -0.00032 0.00024 0.00001 0.00032 0.00028 0.00005 0.00036 -0.00007 -0.00003 -0.00011 -0.00007 0.00023 0.00034 0.00026 0.00037 -0.00002 0.00002 -0.00007 -0.00002 -0.00027 -0.00006 -0.00038 -0.00017 0.00002 -0.00010 -0.00003 -0.00015 0.00013 0.00025 -0.00008 0.00004 -0.00014 -0.00024 0.00002 -0.00002 0.00001 -0.00002 -0.00015 -0.00017 0.00012 0.00015 -0.00009 0.00000 0.00000 -0.00002 -0.00003 -0.00007 -0.00002 0.00000 -0.00002 -0.00002 -0.00005 -0.00002 -0.00017 0.00008 -0.00007 -0.00001 0.00013 -0.00023 0.00010 0.00002 0.00003 -0.00004 0.00005 0.00004 -0.00011 -0.00008 -0.00001 0.00009 -0.00007 -0.00003 0.00009 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00006 0.00003 0.00005 0.00007 -0.00012 0.00073 -0.00017 0.00114 -0.00070 0.00103 0.00112 0.00099 -0.00093 -0.00119 0.00013 -0.00014 -0.00058 -0.00084 0.00066 0.00058 0.00065 0.00052 0.00044 0.00051 0.00016 0.00000 0.00030 0.00014 -0.00034 0.00029 -0.00048 0.00015 -0.00014 -0.00024 0.00003 -0.00007 0.00049 0.00005 -0.00014 -0.00058 0.00015 0.00019 0.00025 0.00029 -0.00033 -0.00037 0.00011 0.00007 -0.00026 -0.00052 0.00001 0.00022 0.00004 -0.00001 -0.00012 -0.00006 0.00016 0.00016 0.00004 0.00011 0.00005 0.00007 0.00004 0.00009 0.00003 0.00009 0.00003 0.00003 0.00014 0.00005 -0.00010 0.00022 0.00003 -0.00025 0.00048 -0.00053 0.00005 -0.00021 0.00029 0.00006 0.00014 0.00019 -0.00048 -0.00006 -0.00002 0.00007 0.00001 -0.00003 0.00002 0.00006 -0.00007 0.00001 -0.00004 -0.00005 0.00009 -0.00001 -0.00003 0.00004 0.00013 -0.00011 -0.00002 0.00052 -0.00019 0.00145 -0.00123 0.00259 0.00281 0.00244 -0.00198 -0.00179 -0.00012 0.00007 -0.00136 -0.00116 0.00090 0.00059 0.00097 0.00080 0.00048 0.00086 0.00009 -0.00004 0.00018 0.00006 -0.00011 0.00063 -0.00022 0.00052 -0.00016 -0.00021 -0.00004 -0.00009 0.00023 -0.00001 -0.00052 -0.00075 0.00017 0.00009 0.00022 0.00014 -0.00020 -0.00012 0.00003 0.00011 2.87041 2.67023 2.37737 2.59886 1.92211 1.91984 2.88275 2.67589 2.67976 2.77182 2.09365 2.66824 2.07062 2.66815 2.07179 2.67333 2.07067 2.67325 2.07026 2.07097 2.32673 2.03077 1.99781 2.10079 2.07204 2.11035 2.12544 2.07006 2.08737 1.90374 1.85604 1.84851 2.00895 1.91171 1.92725 2.09709 2.08627 2.09980 2.09751 2.08375 2.10185 2.09738 2.09223 2.09356 2.09618 2.09142 2.09558 2.09082 2.09577 2.09658 2.17840 1.90360 2.20118 3.13412 3.14193 3.09402 3.13313 1.68777 -2.41905 -0.36830 0.02698 -3.11855 0.00372 3.14132 -3.13591 0.00169 1.58146 -0.50238 -2.68591 -1.53280 2.66655 0.48302 -3.10785 0.04187 0.00614 -3.12732 3.10965 -0.01885 -0.00522 -3.13372 -0.00334 -3.14033 3.13006 -0.00693 0.00149 3.13999 3.12986 -0.01483 -0.00042 -3.13759 3.13657 -0.00060 0.00134 3.13850 -3.13715 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000036 0.003974 0.001393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.265178e-07 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 5 12 12 12 20 21 5 6 7 11 14 8 15 9 16 10 17 10 18 19 13 22 1.5191 1.4133 1.258 1.3751 1.0171 1.0159 1.5255 1.4161 1.418 1.4667 1.1079 1.4119 1.0957 1.4119 1.0963 1.4146 1.0957 1.4146 1.0955 1.0959 1.2312 1.0746 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 5 12 12 20 5 5 6 1 1 1 4 4 11 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 20 21 21 6 7 7 4 11 14 11 14 14 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 2 3 3 114.4717 120.3538 118.7176 120.9283 121.7507 118.6358 119.5949 109.0881 106.3264 105.9081 115.0966 109.5218 110.4508 120.1576 119.5351 120.3056 120.1783 119.3919 120.426 120.168 119.8799 119.9516 120.1044 119.8326 120.0628 119.7961 120.0805 120.1229 124.8058 109.0743 126.1194 -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 = 0.0|-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 A32 A33 A34 5 11 5 11 13 11 13 22 13 2 21 2 -1 -1 -2 179.542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 180.0303 177.1912 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 12 12 12 5 5 20 20 21 21 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 11 14 2 3 1 2 1 2 1 11 14 1 11 14 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 96.5538 -138.7624 -21.2416 1.6591 -178.5772 0.2203 179.9801 -179.5965 0.1633 90.559 -28.8178 -153.9466 -87.8689 152.7543 27.6255 -178.0719 2.401 0.3412 -179.1858 178.1757 -1.1163 -0.2868 -179.5789 -0.1819 -179.9155 179.3415 -0.3921 0.0727 179.9088 179.3573 -0.8066 -0.0339 -179.7756 179.6995 -0.0422 0.0884 179.8299 -179.7473 -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 0 166.11249999999995 AuxInfo=1/0/N:13,11,10,8,9,6,7,4,5,12,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:22OO1NC3CC3C3C3C3C3C2C3C2HHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s5;s1s2s3;s11;s5;s6;s7;s8;s9;s10;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302122 0.000000 2.245808 2.299356 0.000000 2.393104 4.178256 4.630506 0.000000 1.434061 2.710110 3.565563 1.491546 0.000000 2.769662 4.921533 4.779870 1.394880 2.500287 0.000000 3.631562 5.111332 5.845682 1.394961 2.500270 2.415959 0.000000 4.132163 6.296811 6.081179 2.415915 3.781953 1.394787 2.789544 0.000000 4.753213 6.446301 6.950325 2.416114 3.782029 2.789833 1.394761 2.416005 0.000000 4.953418 6.951060 7.050646 2.789774 4.281320 2.416005 2.415798 1.394903 1.394859 0.000000 2.377298 2.779814 4.086450 2.471146 1.477778 3.305797 3.305687 4.535269 4.535192 5.038695 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85939 0.94201 0.88081 1.02689 1.15960 1.28655 0.18174 0.35724 0.45709 1.13247 0.85923 0.97229 0.83839 1.23022 1.11069 1.06650 0.39181 0.28181 0.36872 1.15905 0.83139 0.82248 0.70551 0.99353 0.99261 1.17845 0.21690 0.22351 0.49858 1.17431 0.81390 0.75726 0.36907 0.89416 0.85092 0.87826 -0.17976 0.05364 -0.06048 1.17429 0.81396 0.74360 0.65657 0.88665 0.76867 0.96485 0.04266 0.03942 0.17204 1.17434 0.81399 0.75280 0.53628 0.94047 0.83224 0.86269 0.09544 0.18439 0.18726 1.17434 0.81404 0.75190 0.53788 0.92815 0.83987 0.87042 0.07236 0.22284 0.21529 1.17438 0.81410 0.75599 0.50765 0.92456 0.83280 0.86799 -0.02389 0.20485 0.16863 1.17438 0.81412 0.75620 0.50475 0.93126 0.82920 0.86554 0.06176 0.15555 0.13745 1.17439 0.81413 0.75655 0.51733 0.94525 0.82398 0.85475 0.14155 0.13842 0.07629 1.17451 0.81394 0.75666 0.23158 0.82424 0.90156 0.84281 0.12641 -0.00350 0.05178 1.17444 0.81436 0.80216 0.10413 0.82211 0.87386 0.80843 0.12445 0.05890 0.13492 1.17451 0.81404 0.73858 0.56307 0.81910 0.90447 0.85320 0.22344 0.18448 0.22026 0.51211 0.22629 0.51747 0.22436 0.51972 0.23684 0.52053 0.24718 0.52023 0.24601 0.52036 0.24475 0.49122 0.18081 0.48900 0.17068 0.50431 0.21663 0.9698 -2.3878 -0.9328 2.7409 -68.1013 -66.1342 -72.3091 9.7525 5.8956 2.9166 0.7469 2.7140 -3.4609 9.7525 5.8956 2.9166 14.4369 -0.4722 2.1427 -33.2005 -47.2169 -15.6634 3.6697 6.6487 -18.4992 15.0904 -2278.2341 -571.6897 -304.7675 168.9222 61.8803 15.2430 -32.1519 -2.6103 -4.1754 -445.2831 -487.2911 -134.2403 19.6671 33.0295 -15.4031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,11,10,8,9,6,7,4,5,12,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:22OO1NC3CC3C3C3C3C3C2C3C2HHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s5;s1s2s3;s11;s5;s6;s7;s8;s9;s10;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368514 0.000000 2.271271 2.348033 0.000000 2.480052 3.520773 4.414126 0.000000 1.519094 2.782935 3.661056 1.525548 0.000000 3.347165 4.847269 5.333899 1.416052 2.570226 0.000000 3.282837 3.399122 4.698014 1.417981 2.532065 2.449321 0.000000 4.559933 5.802119 6.314315 2.451035 3.861717 1.411915 2.825697 0.000000 4.513756 4.662356 5.788539 2.452937 3.836947 2.827091 1.411886 2.447634 0.000000 5.040889 5.729140 6.514327 2.834213 4.359016 2.449920 2.449074 1.414620 1.414576 0.000000 2.389875 4.007278 4.574719 2.525186 1.466698 2.963082 3.774306 4.357182 4.944618 5.182005 0.000000 1.413301 1.258048 1.375141 3.306699 2.466531 4.423635 3.575466 5.472608 4.814337 5.638273 3.562788 0.000000 3.456324 5.130514 5.536449 3.622122 2.697683 3.741838 4.912764 5.081582 5.995879 6.069054 1.231175 4.646788 0.000000 2.111318 2.265971 3.803524 2.164321 1.107890 3.431323 2.639832 4.592394 4.036200 4.835599 2.124651 2.456521 3.245781 0.000000 3.456741 5.334616 5.551408 2.176117 2.780712 1.095703 3.440434 2.180683 3.922743 3.444391 2.639192 4.740315 3.121066 3.778427 0.000000 3.333409 2.686538 4.399029 2.176808 2.714491 3.439739 1.096322 3.921963 2.182456 3.445160 4.080936 3.215936 5.265165 2.399463 4.341235 0.000000 5.383591 6.822321 7.148020 3.442802 4.743814 2.176146 3.921429 1.095737 3.440829 2.179351 5.011058 6.396599 5.546065 5.554862 2.510710 5.017696 0.000000 5.312436 5.034123 6.306304 3.444233 4.706621 3.922598 2.175427 3.441383 1.095515 2.180323 5.899283 5.373107 6.980835 4.724293 5.018235 2.512114 4.347387 0.000000 6.096836 6.711164 7.458931 3.930102 5.454850 3.442632 3.442303 2.180864 2.181279 1.095891 6.250813 6.646290 7.092250 5.909355 4.349946 4.351808 2.510966 2.513354 0.000000 2.395189 3.241545 1.017117 4.628777 3.909546 5.313349 5.125395 6.303997 6.147534 6.675073 4.610092 2.083063 5.451800 4.296175 5.372976 5.021118 7.020607 6.767970 7.604278 0.000000 3.219380 2.607889 1.015944 5.222350 4.510044 6.219180 5.302297 7.125955 6.343119 7.183171 5.487420 2.065361 6.458437 4.480853 6.512020 4.847761 7.993376 6.718782 8.082833 1.768859 0.000000 4.457772 6.144071 6.451719 4.635602 3.772180 4.588214 5.936897 5.855659 6.962332 6.931003 2.305780 5.642548 1.074609 4.273009 3.828798 6.313033 6.180162 7.960697 7.911900 6.293382 7.370068 0.000000 1.0689586 0.5880543 0.4372305 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4353 LenP2D= 15158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.01D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.568703515758 -590.525041489949 0.043662025808 -590.734616897964 -0.209575408015 -590.754347464285 -0.019730566320 -590.826568817753 -0.072221353468 -590.830534574122 -0.003965756369 -590.831194667245 -0.000660093124 -590.831275923748 -0.000081256503 -590.831290480408 -0.000014556661 -590.831258440134 0.000032040275 -590.831258454167 -0.000000014034 -590.831258549275 -0.000000095108 -590.831258584424 -0.000000035149 -590.831258594625 -0.000000010202 -590.831258595393 -0.000000000768 -590.831258595424 -0.000000000031 -590.831258595421 0.000000000003 -590.831258595 17 5.887580331250e+02 -2.829281524811e+03 9.246942731009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.81549982e-01 -9.39442606e-01 -3.66998342e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018288742 -0.030177513 -0.012960789 -0.018668701 0.034386788 0.019988531 -0.000584104 -0.016202715 -0.006569012 -0.002837091 -0.005964825 -0.003131229 -0.004594107 0.027316109 0.008012225 -0.001015623 -0.006464494 -0.011871953 -0.000371977 0.006184868 0.008063492 0.003164041 -0.005675672 -0.006668356 0.007112760 0.005422765 0.005882592 0.013313976 -0.002666412 -0.001529094 0.021763852 -0.041813976 0.032551660 -0.020949918 -0.025891093 -0.007642337 -0.014660101 0.044050179 -0.030980951 -0.002978505 0.006576700 0.005567102 -0.006562125 -0.001119789 -0.000279371 -0.003639854 0.003737678 0.004658841 0.001810080 -0.004080008 -0.004701941 0.004118103 0.002827122 0.004041969 0.006625622 -0.001313039 -0.000611725 0.004355696 -0.000861508 -0.000873460 -0.001210394 0.006375187 0.002580117 -0.002480372 0.005353649 -0.003526314 0.044050179 0.014140258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -590.849542972990 -590.849649394943 -0.000106421953 -590.849646750873 0.000002644071 -590.849650408858 -0.000003657985 -590.849730514813 -0.000080105955 -590.849730595647 -0.000000080835 -590.849730680132 -0.000000084485 -590.849730773370 -0.000000093238 -590.849730804901 -0.000000031531 -590.849730805439 -0.000000000538 -590.849730805472 -0.000000000032 -590.849730805489 -0.000000000017 -590.849730805506 -0.000000000017 -590.849730806 13 5.879130429934e+02 -2.812688229783e+03 9.169786226784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.800935 -18.749885 -14.031357 -10.052473 -9.988087 -9.922162 -9.921762 -9.914795 -9.910624 -9.909517 -9.908923 -9.908672 -9.907224 -1.006225 -0.926893 -0.843156 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85923 0.95464 0.90133 1.16166 1.11746 1.11874 0.37797 0.34376 0.32280 1.13252 0.85920 0.97178 0.85511 1.15513 1.15941 1.07032 0.42240 0.39547 0.27551 1.15906 0.83139 0.82322 0.71057 1.11073 1.04060 1.00719 0.40528 0.30486 0.22089 1.17439 0.81398 0.75699 0.38379 0.86642 0.79547 0.92609 -0.14050 0.18965 -0.24440 1.17439 0.81392 0.74075 0.70427 0.84732 0.77032 0.96063 0.06045 0.07077 0.16037 1.17439 0.81401 0.75348 0.56211 0.90244 0.77229 0.93587 0.07284 0.20975 0.17912 1.17440 0.81403 0.75387 0.56751 0.91058 0.76827 0.93219 0.09325 0.22111 0.16488 1.17441 0.81415 0.75585 0.52099 0.90285 0.77365 0.92869 0.05695 0.21568 0.07841 1.17441 0.81414 0.75537 0.52531 0.89875 0.77309 0.93310 0.03167 0.22320 0.10163 1.17443 0.81416 0.75687 0.53314 0.91728 0.77115 0.91009 0.15724 0.23076 -0.02853 1.17452 0.81388 0.75945 0.25743 0.80633 0.85894 0.88270 0.15200 0.06171 -0.00206 1.17457 0.81439 0.80514 0.12988 0.79727 0.82701 0.82902 0.11610 0.08790 0.10546 1.17454 0.81404 0.74351 0.56815 0.79089 0.85611 0.90203 0.24172 0.20888 0.20069 0.50037 0.22381 0.51343 0.23892 0.51206 0.21911 0.51590 0.25718 0.51582 0.25500 0.51583 0.25440 0.48650 0.17258 0.48759 0.17076 0.49841 0.21913 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 O O N C C C C C C C C C C H H H H H H H H H -0.290046 -0.296844 -0.613789 0.478128 -0.303183 -0.376294 -0.400085 -0.221629 -0.230667 -0.236585 0.235111 0.313263 -0.500559 0.275822 0.247647 0.268834 0.226919 0.229181 0.229762 0.340916 0.341642 0.282458 0.00000 -9.20537212e-02 -7.05308155e-01 -6.12770187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2340 -1.7927 -1.5575 2.3863 -63.4110 -67.9058 -72.6516 5.5055 2.5619 -5.1783 4.5785 0.0837 -4.6622 5.5055 2.5619 -5.1783 -15.4808 -4.3171 -25.1849 -43.2611 -48.5759 1.0385 8.6543 11.7792 -7.0560 12.1798 -1812.8004 -578.3463 -736.9635 83.1597 27.1203 70.7900 137.8234 110.5296 129.1426 -349.4730 -434.7897 -164.4857 22.5946 27.5627 -14.4380 0 -590.8497308 3.331E-9 5.753E-5 3.4040038,0.0621972,-3.466201,4.0931794,1.9046761,-3.8499581 C01 [X(C10H9N1O2)] -0.0920537 -0.7053082 -0.6127702 @ -0.000011346 -0.000072325 0.000126845 0.000012078 0.000004104 0.000024264 -0.000052732 -0.000021406 -0.000020893 -0.000018502 -0.000010130 -0.000183784 -0.000011566 -0.000158470 0.000108637 -0.000005760 0.000004164 0.000011764 -0.000015707 0.000065080 0.000084547 0.000014564 -0.000007352 0.000000256 0.000010650 -0.000028425 0.000007826 0.000021618 -0.000003698 0.000007028 0.000014838 0.000074098 0.000140968 0.000120874 0.000166843 -0.000141869 -0.000021739 0.000005631 -0.000114579 -0.000019861 0.000031720 -0.000025729 -0.000015711 0.000004260 -0.000005590 -0.000020723 -0.000027629 -0.000004517 -0.000001768 -0.000006369 -0.000010281 -0.000001540 0.000012661 0.000013624 0.000010745 0.000002452 -0.000004443 -0.000011659 -0.000027840 -0.000000160 0.000015408 -0.000014963 -0.000002919 -0.000012159 0.000007594 -0.000010992 166.11249999999995 AuxInfo=1/0/N:13,11,10,8,9,6,7,4,5,12,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:22OO1NC3CC3C3C3C3C3C2C3C2HHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s5;s1s2s3;s11;s5;s6;s7;s8;s9;s10;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000019111 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,10,8,9,6,7,4,5,12,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:22OO1NC3CC3C3C3C3C3C2C3C2HHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s5;s1s2s3;s11;s5;s6;s7;s8;s9;s10;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27861.inp" -scrdir="/scratch/" chk=000019111-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 000019111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000071 0.071038 0.022832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.305994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.9468003656 148 348 148 46 46 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 22 22 22 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 0 166.11249999999995 AuxInfo=1/0/N:13,11,10,8,9,6,7,4,5,12,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:22OO1NC3CC3C3C3C3C3C2C3C2HHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s5;s1s2s3;s11;s5;s6;s7;s8;s9;s10;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368514 0.000000 2.271271 2.348033 0.000000 2.480053 3.520773 4.414126 0.000000 1.519094 2.782934 3.661056 1.525548 0.000000 3.347165 4.847269 5.333900 1.416052 2.570226 0.000000 3.282837 3.399122 4.698014 1.417981 2.532065 2.449321 0.000000 4.559933 5.802120 6.314316 2.451035 3.861717 1.411915 2.825698 0.000000 4.513757 4.662356 5.788539 2.452937 3.836948 2.827091 1.411886 2.447635 0.000000 5.040889 5.729140 6.514327 2.834213 4.359016 2.449920 2.449075 1.414620 1.414577 0.000000 2.389875 4.007278 4.574719 2.525187 1.466698 2.963082 3.774307 4.357183 4.944619 5.182005 0.000000 1.413300 1.258049 1.375142 3.306699 2.466530 4.423634 3.575465 5.472608 4.814337 5.638272 3.562787 0.000000 3.456324 5.130514 5.536449 3.622122 2.697683 3.741838 4.912764 5.081582 5.995879 6.069054 1.231175 4.646788 0.000000 2.111319 2.265972 3.803524 2.164321 1.107890 3.431323 2.639832 4.592394 4.036201 4.835599 2.124652 2.456521 3.245781 0.000000 3.456741 5.334616 5.551408 2.176117 2.780712 1.095703 3.440434 2.180682 3.922744 3.444390 2.639193 4.740314 3.121067 3.778428 0.000000 3.333410 2.686538 4.399030 2.176808 2.714491 3.439740 1.096322 3.921963 2.182456 3.445160 4.080937 3.215936 5.265165 2.399463 4.341235 0.000000 5.383591 6.822322 7.148020 3.442802 4.743815 2.176147 3.921429 1.095737 3.440829 2.179351 5.011059 6.396599 5.546066 5.554863 2.510710 5.017697 0.000000 5.312436 5.034123 6.306304 3.444232 4.706621 3.922598 2.175426 3.441383 1.095514 2.180323 5.899283 5.373106 6.980835 4.724293 5.018234 2.512114 4.347387 0.000000 6.096837 6.711165 7.458932 3.930102 5.454850 3.442632 3.442304 2.180864 2.181280 1.095891 6.250813 6.646290 7.092251 5.909356 4.349946 4.351808 2.510966 2.513354 0.000000 2.395189 3.241545 1.017117 4.628778 3.909546 5.313349 5.125394 6.303997 6.147534 6.675073 4.610092 2.083063 5.451800 4.296176 5.372976 5.021118 7.020607 6.767970 7.604278 0.000000 3.219380 2.607889 1.015944 5.222350 4.510044 6.219180 5.302296 7.125955 6.343119 7.183171 5.487420 2.065362 6.458437 4.480853 6.512020 4.847761 7.993376 6.718782 8.082833 1.768859 0.000000 4.457771 6.144071 6.451719 4.635601 3.772180 4.588213 5.936897 5.855659 6.962332 6.931003 2.305780 5.642548 1.074609 4.273009 3.828798 6.313032 6.180162 7.960696 7.911900 6.293382 7.370068 0.000000 C10H9NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,11,10,8,9,6,7,4,5,12,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:22OO1NC3CC3C3C3C3C3C2C3C2HHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s5;s1s2s3;s11;s5;s6;s7;s8;s9;s10;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0689585 0.5880543 0.4372304 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= 4656 NPrTT= 24171 LenC2= 4353 LenP2D= 15158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.01D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.608848675347 -590.544292100631 0.064556574716 -590.748461009710 -0.204168909079 -590.749031347962 -0.000570338251 -590.808518025036 -0.059486677075 -590.847988762072 -0.039470737036 -590.849192291271 -0.001203529198 -590.849535407703 -0.000343116433 -590.849598323377 -0.000062915674 -590.849601695550 -0.000003372173 -590.849702232346 -0.000100536796 -590.849701999154 0.000000233192 -590.849702442724 -0.000000443571 -590.849702491259 -0.000000048535 -590.849702515823 -0.000000024563 -590.849702516480 -0.000000000658 -590.849702516600 -0.000000000120 -590.849702516625 -0.000000000025 -590.849702516632 -0.000000000008 -590.849702517 19 5.879131770308e+02 -2.812688200995e+03 9.169785210816e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 2.44D+02 8.76D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 8.35D+01 1.60D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 1.14D+00 1.58D-01. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 4.38D-04 2.32D-03. 53 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 9.49D-08 5.15D-05. 5 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 1.90D-11 5.49D-07. 3 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 2.33D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.195 5.924 134.987 -6.441 12.957 80.696 210.375 13.026 263.192 -21.373 51.197 158.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT834.800S 2017-04-24T21:32:25.000+02:00 -18.80094 -18.74988 -14.03136 -10.05247 -9.98809 -9.92216 -9.92176 -9.91479 -9.91062 -9.90952 -9.90892 -9.90867 -9.90722 -1.00623 -0.92689 -0.84316 -0.78314 -0.72974 -0.68166 -0.67641 -0.63893 -0.56371 -0.55263 -0.53747 -0.51198 -0.48799 -0.46793 -0.46652 -0.43428 -0.42096 -0.39866 -0.39504 -0.38361 -0.37831 -0.37044 -0.33227 -0.31684 -0.31491 -0.30180 -0.26261 -0.25582 -0.24691 -0.24131 -0.23119 -0.22861 -0.22431 -0.05687 -0.04045 -0.01596 -0.00613 0.00213 0.05660 0.08488 0.08841 0.10036 0.10354 0.10971 0.12951 0.13416 0.13778 0.14054 0.16194 0.17290 0.17937 0.18395 0.21248 0.22152 0.22452 0.23431 0.25520 0.26590 0.27146 0.27908 0.29176 0.29956 0.30971 0.31723 0.33733 0.33853 0.35867 0.36435 0.36793 0.37641 0.38629 0.39221 0.39390 0.41041 0.41817 0.43263 0.44439 0.44964 0.46332 0.47078 0.47916 0.49119 0.51442 0.52220 0.54258 0.56452 0.58912 0.58949 0.61989 0.62573 0.64557 0.66348 0.71811 0.72541 0.75724 0.76952 0.79777 0.80823 0.83462 0.85019 0.86270 0.90919 0.92694 0.93990 0.94958 0.95474 0.97755 1.01002 1.03369 1.04899 1.06946 1.11794 1.17811 1.19063 1.25868 1.26673 1.30994 1.33863 1.38392 1.48474 1.66693 1.74210 22.27468 22.35777 22.44579 22.54854 22.55404 22.62734 22.66199 22.67988 22.75265 22.77453 31.43548 41.51386 41.53459 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 O O N C C C C C C C C C C H H H H H H H H H -0.290079 -0.296880 -0.613726 0.478023 -0.303208 -0.376256 -0.399811 -0.221620 -0.230723 -0.236536 0.235174 0.313307 -0.500572 0.275782 0.247598 0.268703 0.226886 0.229191 0.229743 0.340912 0.341640 0.282451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.290079 -0.296880 0.068826 0.478023 -0.027426 -0.128658 -0.131107 0.005266 -0.001532 -0.006793 0.235174 0.313307 -0.218121 0.00000 4.68176081e-02 2.59201812e-02 9.37408834e-01 1.30195326e+02 5.92390251e+00 1.34986994e+02 -6.44092883e+00 1.29566733e+01 8.06962280e+01 -13.1092 -7.6289 -0.0007 0.0003 0.0005 1.5317 28.4584 50.0738 61.0363 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 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 28.1725 50.0437 61.0320 103.3001 123.5216 180.8424 230.1951 290.6802 312.4280 395.1698 403.8367 408.5179 498.1387 503.4413 519.5580 555.2343 599.6634 615.6533 629.6584 642.8440 668.2681 698.0729 704.1134 762.3088 821.9434 834.7588 858.6679 926.8682 937.0226 982.6154 989.4056 999.7863 1005.8038 1029.7842 1059.9526 1087.2584 1173.6782 1191.2052 1199.3887 1267.8057 1281.5277 1325.9916 1343.8528 1388.1393 1445.1484 1483.4268 1586.8093 1595.6825 1613.0518 1680.7848 2150.0131 3005.4108 3124.7419 3132.0872 3142.1052 3151.7822 3165.4516 3428.4673 3556.7240 3714.7906 4.5501 6.0449 5.1662 4.5815 4.5496 5.5418 6.2929 5.1754 4.8685 4.2899 2.8447 5.9973 1.1794 4.2217 1.0875 3.7095 6.4187 6.2347 3.0391 1.5761 1.2719 5.4567 2.1711 1.9815 5.1137 4.1188 1.2499 6.5563 1.5513 1.4863 4.4318 1.3658 3.7710 2.1327 2.0092 1.6160 1.0563 1.1322 2.1666 1.3339 1.6589 2.9215 1.3207 6.8389 2.1738 2.2491 1.2319 5.8587 5.9563 7.0184 6.0415 1.0828 1.0848 1.0881 1.0925 1.0966 1.1016 1.1604 1.0445 1.1059 0.0021 0.0089 0.0113 0.0288 0.0409 0.1068 0.1965 0.2576 0.2800 0.3947 0.2733 0.5897 0.1724 0.6304 0.1730 0.6738 1.3599 1.3923 0.7099 0.3837 0.3347 1.5667 0.6342 0.6784 2.0355 1.6910 0.5430 3.3185 0.8025 0.8455 2.5561 0.8044 2.2477 1.3325 1.3300 1.1255 0.8573 0.9465 1.8363 1.2632 1.6052 3.0265 1.4053 7.7643 2.6748 2.9160 1.8276 8.7890 9.1311 11.6818 16.4541 5.7623 6.2406 6.2889 6.3552 6.4184 6.5037 8.0363 7.7849 8.9919 0.0687 0.6728 10.4145 1.7758 3.8015 3.3495 9.9323 5.4390 3.6994 1.9160 0.3130 0.7067 216.7785 28.4147 71.0747 31.1970 2.7705 0.2227 7.2266 73.3233 54.6903 31.8663 64.3955 70.8450 21.7256 3.2601 0.2588 236.6033 31.6841 0.7298 8.5704 5.7583 63.1261 8.8055 2.1683 5.7555 0.2996 8.6841 22.4449 106.8480 17.8424 358.3322 6.0661 0.8898 13.3504 10.1028 92.8743 2.8321 0.1772 347.3357 0.4773 15.6584 0.1260 2.8151 10.8071 26.2135 24.4374 67.4762 72.2844 51.0422 8 8 7 6 6 6 6 6 6 6 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