Gaussian 09 GINC-KIMIK2156 CBGUSER 000007527 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.08160000000001 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12024.inp" -scrdir="/scratch/" chk=000007527.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 6 7 8 3 4 5 9 6 10 11 7 12 13 8 14 15 16 17 18 19 20 21 1.4793 1.4792 1.4791 1.536 1.5358 1.5357 1.0946 1.5373 1.0966 1.0965 1.5373 1.0964 1.0965 1.5375 1.0964 1.0965 1.0972 1.0973 1.0972 1.0971 1.0972 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 3 3 3 4 4 5 2 2 2 6 6 10 2 2 2 7 7 12 2 2 2 8 8 14 1 1 1 3 3 16 1 1 1 4 4 18 1 1 1 5 5 20 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 4 5 9 5 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 108.7407 108.7409 108.7462 107.7932 107.7969 111.0949 107.8014 111.1027 111.0947 109.4368 110.0809 110.0859 109.9534 109.9456 107.3147 109.437 110.0886 110.089 109.9473 109.9459 107.3096 109.4334 110.091 110.0942 109.948 109.9361 107.3146 111.8527 109.7188 109.7198 109.9397 109.9309 105.4829 111.8521 109.7201 109.721 109.9351 109.9316 105.4851 111.8513 109.7254 109.7234 109.9348 109.9293 105.4805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 16 17 3 16 17 4 18 19 4 18 19 5 20 21 5 20 21 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 21 -59.0685 178.6511 63.2013 59.1917 -63.0886 -178.5384 59.1881 -63.0868 -178.5407 -59.0688 178.6563 63.2024 -59.0718 178.6504 63.1976 59.1849 -63.0929 -178.5456 58.1169 -62.8341 179.0613 -58.002 -178.953 62.9424 -179.9389 59.1102 -58.9944 -58.0025 -178.9509 62.9443 58.1135 -62.8349 179.0603 -179.9419 59.1097 -58.9951 58.1134 -62.8351 179.0492 -58.0001 -178.9486 62.9356 -179.9496 59.1019 -59.0139 -0.1021 122.0519 -122.2511 120.9262 -116.9198 -1.2228 -121.1316 1.0224 116.7194 -0.0988 122.0531 -122.2495 120.9352 -116.9128 -1.2154 -121.1324 1.0195 116.7169 -0.0987 122.0593 -122.2503 120.9365 -116.9055 -1.215 -121.1305 1.0275 116.718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13737 LenC2= 2763 LenP2D= 10518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 8.20D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00664 0.00664 0.02234 0.02234 0.02545 0.03515 0.03517 0.03940 0.04163 0.04506 0.04508 0.04882 0.05168 0.05169 0.05612 0.05613 0.06939 0.07518 0.07521 0.07545 0.07800 0.08037 0.08039 0.08060 0.08656 0.08663 0.09357 0.09359 0.10099 0.10828 0.13138 0.13142 0.18021 0.18026 0.25478 0.25487 0.27347 0.27696 0.27706 0.30601 0.32991 0.33005 0.33604 0.33981 0.33989 0.33992 0.33997 0.34000 0.34048 0.34068 0.34072 0.34075 0.34077 0.34078 0.34125 0.35535 RFO step: Lambda=-8.97692053D-06. 1 2 3 0.00158864 0.00000155 0.00000000 0.00000189 0.00000129 0.00000129 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.82558 2.82469 2.82457 2.93994 2.93870 2.93836 2.08847 2.97512 2.09298 2.09302 2.97441 2.09294 2.09288 2.97421 2.09275 2.09288 2.09019 2.09014 2.09016 2.09015 2.09018 2.09002 1.90907 1.90943 1.91007 1.90389 1.90399 1.91698 1.90446 1.91721 1.91715 1.88246 1.91827 1.91797 1.93778 1.93797 1.86972 1.88299 1.91759 1.91753 1.93819 1.93807 1.86979 1.88281 1.91781 1.91709 1.93803 1.93827 1.87014 1.94600 1.88167 1.88208 1.94001 1.94002 1.87092 1.94599 1.88179 1.88210 1.93989 1.94006 1.87087 1.94630 1.88155 1.88186 1.94005 1.93983 1.87109 -1.04609 3.10306 1.08824 1.04593 -1.08811 -3.10293 1.04697 -1.08700 -3.10183 -1.04466 3.10455 1.08973 -1.04564 3.10335 1.08850 1.04577 -1.08843 -3.10328 1.03956 -1.07528 -3.12873 -1.03928 3.12906 1.07561 -3.14145 1.02690 -1.02655 -1.03905 3.12888 1.07603 1.03950 -1.07576 -3.12861 -3.14108 1.02684 -1.02601 1.03994 -1.07515 -3.12829 -1.03854 3.12956 1.07641 -3.14118 1.02692 -1.02623 -0.00032 2.09977 -2.10093 2.10232 -2.08078 0.00170 -2.10270 -0.00262 2.07987 -0.00097 2.09919 -2.10164 2.10141 -2.08162 0.00074 -2.10320 -0.00305 2.07931 -0.00059 2.09958 -2.10101 2.10185 -2.08117 0.00143 -2.10229 -0.00212 2.08048 -0.00017 -0.00019 -0.00020 -0.00056 -0.00055 -0.00055 0.00027 0.00038 -0.00027 -0.00027 0.00040 -0.00027 -0.00027 0.00038 -0.00027 -0.00027 -0.00034 -0.00034 -0.00034 -0.00034 -0.00034 -0.00034 -0.00013 -0.00012 -0.00013 -0.00006 -0.00006 0.00005 -0.00006 0.00006 0.00006 0.00016 -0.00013 -0.00013 0.00002 0.00001 0.00008 0.00015 -0.00013 -0.00013 0.00002 0.00002 0.00007 0.00016 -0.00013 -0.00014 0.00001 0.00002 0.00007 0.00002 -0.00012 -0.00013 0.00005 0.00005 0.00013 0.00003 -0.00013 -0.00013 0.00005 0.00005 0.00013 0.00003 -0.00013 -0.00014 0.00005 0.00005 0.00013 0.00015 0.00016 0.00014 -0.00016 -0.00015 -0.00017 -0.00015 -0.00014 -0.00016 0.00015 0.00016 0.00015 0.00016 0.00016 0.00014 -0.00015 -0.00015 -0.00017 -0.00006 -0.00010 -0.00003 0.00008 0.00004 0.00010 0.00000 -0.00004 0.00003 0.00007 0.00003 0.00010 -0.00007 -0.00011 -0.00004 0.00000 -0.00003 0.00003 -0.00007 -0.00011 -0.00003 0.00007 0.00003 0.00010 0.00000 -0.00004 0.00004 0.00000 -0.00011 0.00012 -0.00005 -0.00016 0.00007 0.00006 -0.00005 0.00018 0.00000 -0.00012 0.00011 -0.00006 -0.00017 0.00006 0.00006 -0.00006 0.00017 0.00000 -0.00011 0.00012 -0.00005 -0.00016 0.00007 0.00006 -0.00005 0.00018 -0.00044 -0.00044 -0.00044 -0.00006 -0.00005 -0.00005 -0.00024 0.00026 -0.00007 -0.00007 0.00027 -0.00007 -0.00007 0.00028 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00030 -0.00031 -0.00032 -0.00043 -0.00043 0.00042 -0.00042 0.00042 0.00042 0.00034 -0.00011 -0.00011 0.00014 0.00014 -0.00042 0.00034 -0.00011 -0.00010 0.00014 0.00014 -0.00042 0.00035 -0.00010 -0.00009 0.00013 0.00013 -0.00042 0.00038 0.00007 0.00008 0.00017 0.00017 -0.00094 0.00038 0.00007 0.00006 0.00019 0.00017 -0.00093 0.00037 0.00007 0.00008 0.00017 0.00018 -0.00094 0.00043 -0.00008 0.00094 -0.00033 -0.00084 0.00018 -0.00037 -0.00089 0.00013 0.00037 -0.00015 0.00088 0.00042 -0.00008 0.00093 -0.00032 -0.00082 0.00020 -0.00046 -0.00078 -0.00014 0.00055 0.00023 0.00086 0.00005 -0.00028 0.00036 0.00051 0.00020 0.00084 -0.00049 -0.00080 -0.00017 0.00001 -0.00030 0.00034 -0.00047 -0.00078 -0.00015 0.00054 0.00022 0.00086 0.00004 -0.00028 0.00035 -0.00007 0.00041 -0.00055 0.00010 0.00058 -0.00038 -0.00024 0.00023 -0.00073 -0.00003 0.00045 -0.00049 0.00014 0.00062 -0.00032 -0.00021 0.00027 -0.00067 -0.00007 0.00039 -0.00055 0.00011 0.00057 -0.00038 -0.00025 0.00021 -0.00074 0.00068 0.00066 0.00062 -0.00201 -0.00202 -0.00203 0.00121 0.00071 -0.00061 -0.00061 0.00075 -0.00060 -0.00060 0.00064 -0.00061 -0.00061 -0.00088 -0.00089 -0.00089 -0.00087 -0.00088 -0.00088 -0.00125 -0.00113 -0.00104 -0.00009 -0.00007 0.00011 -0.00022 0.00011 0.00016 0.00069 -0.00114 -0.00125 0.00011 0.00007 0.00146 0.00063 -0.00121 -0.00119 0.00012 0.00012 0.00146 0.00067 -0.00114 -0.00130 0.00014 0.00015 0.00142 0.00057 -0.00202 -0.00223 -0.00013 -0.00015 0.00398 0.00062 -0.00216 -0.00206 -0.00022 -0.00008 0.00392 0.00062 -0.00200 -0.00229 -0.00006 -0.00018 0.00392 0.00081 0.00196 -0.00051 -0.00191 -0.00075 -0.00323 -0.00164 -0.00030 -0.00273 0.00114 0.00248 0.00005 0.00078 0.00181 -0.00058 -0.00206 -0.00103 -0.00343 -0.00063 -0.00052 -0.00087 -0.00026 -0.00015 -0.00050 -0.00048 -0.00037 -0.00072 -0.00014 0.00004 -0.00031 -0.00041 -0.00023 -0.00059 -0.00028 -0.00010 -0.00046 -0.00077 -0.00067 -0.00094 -0.00048 -0.00038 -0.00065 -0.00058 -0.00048 -0.00076 0.00084 -0.00143 0.00340 -0.00005 -0.00232 0.00250 0.00190 -0.00037 0.00446 0.00055 -0.00193 0.00280 -0.00046 -0.00295 0.00179 0.00154 -0.00095 0.00379 0.00098 -0.00119 0.00359 0.00008 -0.00208 0.00270 0.00206 -0.00011 0.00467 0.00024 0.00022 0.00018 -0.00207 -0.00207 -0.00208 0.00098 0.00097 -0.00068 -0.00068 0.00103 -0.00067 -0.00067 0.00093 -0.00067 -0.00068 -0.00091 -0.00092 -0.00092 -0.00090 -0.00091 -0.00091 -0.00154 -0.00144 -0.00136 -0.00052 -0.00050 0.00052 -0.00064 0.00053 0.00058 0.00103 -0.00125 -0.00136 0.00026 0.00021 0.00104 0.00097 -0.00132 -0.00129 0.00026 0.00026 0.00104 0.00102 -0.00124 -0.00139 0.00027 0.00028 0.00100 0.00095 -0.00194 -0.00215 0.00004 0.00002 0.00303 0.00100 -0.00210 -0.00200 -0.00004 0.00009 0.00299 0.00100 -0.00194 -0.00221 0.00011 0.00000 0.00298 0.00124 0.00188 0.00042 -0.00223 -0.00159 -0.00305 -0.00201 -0.00119 -0.00260 0.00151 0.00233 0.00093 0.00120 0.00173 0.00035 -0.00238 -0.00185 -0.00323 -0.00109 -0.00130 -0.00101 0.00028 0.00008 0.00036 -0.00044 -0.00064 -0.00036 0.00038 0.00025 0.00053 -0.00091 -0.00104 -0.00076 -0.00027 -0.00040 -0.00012 -0.00124 -0.00145 -0.00110 0.00006 -0.00015 0.00020 -0.00055 -0.00076 -0.00041 0.00077 -0.00102 0.00285 0.00005 -0.00175 0.00212 0.00166 -0.00014 0.00373 0.00052 -0.00149 0.00232 -0.00032 -0.00233 0.00147 0.00133 -0.00068 0.00312 0.00091 -0.00079 0.00304 0.00019 -0.00151 0.00232 0.00180 0.00010 0.00394 2.82582 2.82491 2.82475 2.93787 2.93663 2.93628 2.08945 2.97610 2.09230 2.09234 2.97544 2.09227 2.09220 2.97513 2.09208 2.09220 2.08928 2.08922 2.08924 2.08925 2.08927 2.08911 1.90753 1.90799 1.90871 1.90337 1.90349 1.91750 1.90382 1.91774 1.91773 1.88349 1.91702 1.91662 1.93804 1.93818 1.87076 1.88396 1.91627 1.91624 1.93846 1.93833 1.87083 1.88383 1.91656 1.91570 1.93831 1.93855 1.87113 1.94695 1.87972 1.87993 1.94005 1.94004 1.87396 1.94699 1.87970 1.88011 1.93985 1.94015 1.87385 1.94730 1.87961 1.87965 1.94016 1.93983 1.87408 -1.04485 3.10494 1.08866 1.04370 -1.08969 -3.10597 1.04496 -1.08819 -3.10443 -1.04315 3.10688 1.09065 -1.04444 3.10507 1.08885 1.04338 -1.09029 -3.10651 1.03847 -1.07658 -3.12974 -1.03900 3.12914 1.07598 3.14130 1.02625 -1.02691 -1.03867 3.12913 1.07656 1.03859 -1.07680 -3.12937 -3.14135 1.02644 -1.02613 1.03871 -1.07660 -3.12939 -1.03848 3.12940 1.07661 3.14146 1.02615 -1.02664 0.00045 2.09874 -2.09809 2.10237 -2.08253 0.00383 -2.10105 -0.00275 2.08360 -0.00045 2.09770 -2.09932 2.10108 -2.08396 0.00221 -2.10187 -0.00372 2.08244 0.00032 2.09878 -2.09797 2.10204 -2.08268 0.00375 -2.10048 -0.00202 2.08441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000558 0.000169 0.005941 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193062e-05 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 6 7 8 3 4 5 9 6 10 11 7 12 13 8 14 15 16 17 18 19 20 21 1.4952 1.4948 1.4947 1.5557 1.5551 1.5549 1.1052 1.5744 1.1076 1.1076 1.574 1.1075 1.1075 1.5739 1.1074 1.1075 1.1061 1.1061 1.1061 1.1061 1.1061 1.106 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003 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 6 6 7 3 3 3 4 4 5 2 2 2 6 6 10 2 2 2 7 7 12 2 2 2 8 8 14 1 1 1 3 3 16 1 1 1 4 4 18 1 1 1 5 5 20 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 4 5 9 5 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 109.3817 109.4025 109.4389 109.0847 109.0905 109.8346 109.1176 109.8478 109.8445 107.857 109.909 109.8918 111.0265 111.0376 107.1271 107.8873 109.8695 109.8662 111.0502 111.043 107.1309 107.8772 109.8822 109.8409 111.0411 111.0547 107.1509 111.4975 107.8116 107.8351 111.1542 111.1549 107.196 111.4968 107.8188 107.8366 111.1474 111.1572 107.1927 111.515 107.8047 107.8228 111.1564 111.1441 107.2057 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 16 17 3 16 17 4 18 19 4 18 19 5 20 21 5 20 21 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 -59.9364 177.7921 62.3515 59.9275 -62.3439 -177.7845 59.9867 -62.2807 -177.7218 -59.8548 177.8778 62.4367 -59.9108 177.8086 62.3665 59.9179 -62.3626 -177.8047 59.5623 -61.6091 -179.2631 -59.5464 179.2822 61.6282 180.0082 58.8368 -58.8172 -59.5329 179.2716 61.6519 59.5589 -61.6366 -179.2563 -179.9707 58.8338 -58.786 59.5844 -61.6013 -179.2379 -59.5038 179.3104 61.6738 180.0238 58.8381 -58.7985 -0.0183 120.3077 -120.3746 120.454 -119.2199 0.0977 -120.4761 -0.15 119.1676 -0.0557 120.2744 -120.4151 120.4016 -119.2682 0.0422 -120.5046 -0.1745 119.136 -0.0337 120.2969 -120.379 120.4272 -119.2421 0.082 -120.4521 -0.1215 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 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-0.11655 -0.63027 1.35498 -0.77596 -0.85335 1.22077 1.17689 0.05373 -0.40706 0.07990 -0.83394 0.81203 1.32834 -0.17813 -0.62204 -0.27796 -1.68860 1.47540 0.17786 -2.94281 0.31049 0.72669 0.01313 -0.06290 0.09913 -0.06310 0.07854 0.09074 -0.01585 -0.02185 0.02641 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15947 0.83070 0.84417 0.73132 1.20745 0.89542 0.89548 0.39641 0.01313 0.01305 1.17430 0.81416 0.72396 0.54288 0.91159 0.85759 0.85767 0.20855 0.01770 0.01770 1.17426 0.81421 0.72388 0.60610 0.87087 0.88498 0.92340 0.09322 0.13244 0.23949 1.17426 0.81421 0.72394 0.60599 0.87088 0.90638 0.90206 0.09331 0.19191 0.17980 1.17426 0.81421 0.72395 0.60598 0.87084 0.92127 0.88718 0.09335 0.23314 0.13839 1.17429 0.81419 0.73210 0.59442 0.87545 0.82445 0.94928 0.13921 0.09939 0.26144 1.17429 0.81419 0.73215 0.59431 0.87543 0.89413 0.87973 0.13920 0.18946 0.17125 1.17429 0.81419 0.73216 0.59431 0.87539 0.94217 0.83170 0.13924 0.25215 0.10843 0.52306 0.25387 0.52038 0.26547 0.52039 0.26545 0.52042 0.26543 0.52040 0.26550 0.52043 0.26548 0.52041 0.26553 0.52168 0.24729 0.52165 0.24754 0.52171 0.24731 0.52172 0.24739 0.52172 0.24730 0.52169 0.24755 -1.4743 -0.0006 -0.0004 1.4743 -55.4477 -48.0059 -48.0061 -0.0010 -0.0002 -0.0003 -4.9611 2.4806 2.4805 -0.0010 -0.0002 -0.0003 -10.1958 2.2780 -1.6642 4.0473 -0.0034 -0.0008 4.0478 -2.2732 1.6613 -0.0001 -391.2918 -345.6647 -345.6490 -0.0027 -0.0016 -1.2133 -0.0022 0.9094 0.0034 -117.4183 -117.4170 -115.2173 0.0000 -0.9090 1.2172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.600912 0.000000 2.537652 1.555748 0.000000 2.536939 1.555093 2.533919 0.000000 2.537074 1.554916 2.533865 2.533759 0.000000 1.495233 2.530043 1.574367 2.942978 2.942823 0.000000 1.494760 2.529695 2.942842 1.573988 2.943370 2.439969 0.000000 1.494698 2.529302 2.943122 2.942425 1.573882 2.440232 2.440396 0.000000 3.706083 1.105171 2.192838 2.192431 2.192232 3.502445 3.502115 3.501750 0.000000 3.288022 2.195576 1.107558 2.783723 3.502057 2.226342 3.351668 3.947860 2.524113 0.000000 3.288295 2.195368 1.107579 3.502030 2.783632 2.226499 3.947830 3.352484 2.523733 1.782114 0.000000 3.287212 2.194473 3.501951 1.107535 2.783301 3.947704 2.226291 3.351255 2.523079 3.793152 4.355805 0.000000 3.287792 2.194406 2.783244 1.107503 3.501519 3.352240 2.226175 3.947331 2.522706 2.573545 3.792551 1.782078 0.000000 3.287318 2.194407 2.782987 3.501628 1.107437 3.351395 3.947835 2.226007 2.523039 3.792554 2.573238 3.792654 4.355003 0.000000 3.287671 2.193924 3.501634 2.783124 1.107503 3.947664 3.352676 2.226231 2.522186 4.355518 3.792674 2.573123 3.792075 1.782229 0.000000 2.114455 3.286933 2.226859 3.952348 3.332749 1.106080 3.389963 2.673522 4.194179 2.965685 2.371130 4.893838 4.430161 3.444235 4.400755 0.000000 2.114739 3.287386 2.226846 3.333686 3.952502 1.106052 2.673585 3.390296 4.194606 2.370923 2.965520 4.401553 3.446096 4.429452 4.894229 1.780486 0.000000 2.114125 3.286239 3.332054 2.226423 3.952427 2.672613 1.106063 3.390258 4.193409 3.443616 4.400080 2.965798 2.370694 4.893526 4.430425 3.658281 2.427119 0.000000 2.114354 3.287314 3.952843 2.226544 3.334859 3.390238 1.106058 2.674948 4.194542 4.429875 4.894883 2.371007 2.965073 4.402590 3.447394 4.208821 3.658920 1.780439 0.000000 2.113899 3.286127 3.952542 3.332395 2.226454 3.390193 2.673821 1.106078 4.193338 4.894081 4.430442 3.444043 4.400460 2.965505 2.370965 3.659077 4.208771 3.659590 2.429502 0.000000 2.114072 3.286517 3.333512 3.951974 2.226233 2.673711 3.390222 1.105993 4.193771 4.401371 3.445896 4.429249 4.893744 2.370442 2.965289 2.428010 3.659169 4.208511 3.660175 1.780548 0.000000 2.4715156 2.3663495 2.3662534 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 2775 NPrTT= 13737 LenC2= 2760 LenP2D= 10479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 7.74D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -328.629286912438 -328.674443236239 -0.045156323801 -328.808108079148 -0.133664842909 -328.808487750877 -0.000379671730 -328.809352709521 -0.000864958643 -328.809389864403 -0.000037154882 -328.809394965480 -0.000005101077 -328.809212090857 0.000182874623 -328.809212444312 -0.000000353455 -328.809212434507 0.000000009805 -328.809212458585 -0.000000024078 -328.809212459017 -0.000000000432 -328.809212459122 -0.000000000106 -328.809212459123 -0.000000000001 -328.809212459 14 3.275226889204e+02 -1.601388571834e+03 5.261550410059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17111205. IVT= 54208 IEndB= 54208 NGot= 2818572288 MDV= 2802435125 LenX= 2802435125 LenY= 2802423448 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.80048515e-01 -2.31273777e-04 -1.71885780e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011687615 0.000299321 0.000071123 0.007281149 0.000359224 0.000101583 -0.013310571 -0.007344296 -0.001639688 -0.013022514 0.004878890 -0.005487384 -0.012904511 0.002171691 0.007075271 0.008872866 -0.007173312 -0.001654522 0.008692108 0.004733601 -0.005323775 0.008532213 0.002084958 0.006913544 -0.005766204 -0.000000901 -0.000008099 -0.004638175 -0.002239909 -0.005319537 -0.004689264 -0.004218662 0.003935037 -0.004721857 0.005728839 0.000776880 -0.004690897 -0.001322761 -0.005565741 -0.004658950 -0.003522881 0.004535583 -0.004735249 0.005497091 0.001599532 0.004668987 -0.000144399 0.005816130 0.004643307 0.002239301 -0.005328548 0.004692197 -0.004976181 -0.003037252 0.004712638 0.003576278 0.004649980 0.004702223 0.005144346 -0.002823106 0.004652890 -0.005770238 0.000712987 0.013310571 0.005565686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -328.814893693114 -328.814950594149 -0.000056901035 -328.814945225571 0.000005368578 -328.814955156253 -0.000009930682 -328.814955253120 -0.000000096867 -328.814955262772 -0.000000009652 -328.814955262798 -0.000000000026 -328.814955262799 -0.000000000001 -328.814955262801 -0.000000000002 -328.814955263 9 3.270147683522e+02 -1.589514091283e+03 5.205649066150e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17110323. IVT= 54208 IEndB= 54208 NGot= 2818572288 MDV= 2802435125 LenX= 2802435125 LenY= 2802423448 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= 5671 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 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 -13.977518 -9.907744 -9.907705 -9.907685 -9.897627 -9.884809 -9.884739 -9.884711 -0.839284 -0.709725 -0.666895 -0.666795 -0.551994 -0.551904 -0.539420 -0.446788 -0.428448 -0.428389 -0.422778 -0.352315 -0.346388 -0.346374 -0.327563 -0.327506 -0.320364 -0.320237 -0.292371 -0.273678 -0.254469 -0.254335 -0.152570 0.061055 0.097265 0.112131 0.112224 0.118620 0.123469 0.123519 0.147076 0.147094 0.153234 0.153271 0.172285 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15953 0.83066 0.84623 0.74071 1.19823 0.88866 0.88877 0.39820 0.02737 0.02703 1.17436 0.81417 0.72286 0.55928 0.90395 0.84815 0.84839 0.19944 0.02444 0.02411 1.17432 0.81423 0.72252 0.62926 0.85736 0.87449 0.91615 0.10676 0.13029 0.21204 1.17432 0.81423 0.72259 0.62893 0.85757 0.89778 0.89308 0.10670 0.17563 0.16642 1.17432 0.81423 0.72262 0.62880 0.85764 0.91389 0.87704 0.10665 0.20739 0.13464 1.17436 0.81420 0.73212 0.61034 0.86478 0.81146 0.94197 0.14666 0.09666 0.25469 1.17436 0.81420 0.73217 0.61007 0.86489 0.88438 0.86930 0.14663 0.18476 0.16652 1.17436 0.81420 0.73219 0.60996 0.86494 0.93464 0.81907 0.14661 0.24563 0.10539 0.51923 0.26858 0.51513 0.28161 0.51512 0.28161 0.51515 0.28157 0.51516 0.28155 0.51519 0.28151 0.51516 0.28155 0.51761 0.25800 0.51762 0.25804 0.51762 0.25805 0.51762 0.25800 0.51761 0.25807 0.51765 0.25810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C H H H H H H H H H H H H H -0.005394 -0.119139 -0.437405 -0.437245 -0.437216 -0.447239 -0.447273 -0.447003 0.212198 0.203262 0.203271 0.203288 0.203288 0.203299 0.203287 0.224389 0.224345 0.224333 0.224385 0.224314 0.224258 0.00000 -5.54645716e-01 -5.49269182e-04 -4.20861012e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4098 -0.0014 -0.0011 1.4098 -55.0964 -48.2896 -48.2890 -0.0034 -0.0025 -0.0003 -4.5381 2.2687 2.2694 -0.0034 -0.0025 -0.0003 -9.4300 2.7378 -2.0156 3.9148 -0.0065 -0.0066 3.9170 -2.7587 1.9971 -0.0007 -403.5490 -356.5271 -356.5388 -0.0197 0.0142 -0.7155 -0.0025 0.5600 -0.0053 -119.5093 -119.5175 -118.8431 -0.0016 -0.5301 0.7251 0 -328.8149553 1.828E-9 2.783E-4 -3.3739302,1.6867192,1.687211,-0.002558,-0.0018739,-0.0002503 C01 [X(C7H13N1)] -0.5546457 -0.0005493 -0.0004209 @ 0.001228641 0.000014612 0.000024637 -0.000102591 -0.000011079 0.000007542 -0.000322296 0.000191703 0.000010971 -0.000333782 -0.000108648 0.000138787 -0.000298270 -0.000072767 -0.000179957 0.000225844 -0.000563333 -0.000112765 0.000239446 0.000371214 -0.000404111 0.000207955 0.000183865 0.000515854 -0.000271680 -0.000001389 -0.000008000 0.000028145 0.000228620 0.000205036 0.000028302 0.000298430 -0.000116156 0.000027488 -0.000292636 0.000098953 0.000031729 -0.000041600 0.000308985 0.000020001 0.000070266 -0.000297934 0.000021623 -0.000249488 -0.000201284 -0.000126811 0.000412921 -0.000066833 -0.000124397 0.000392320 0.000203291 -0.000120577 -0.000158056 0.000402450 -0.000115775 -0.000366140 0.000228015 -0.000117796 -0.000273912 -0.000317619 -0.000125199 -0.000024905 -0.000439862 98.08160000000001 AuxInfo=1/0/N:3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000007527 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3402.inp" -scrdir="/scratch/" chk=000007527-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001166 0.000298 0.022152 0.009346 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.389117e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 413.1194610876 106 244 106 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.600912 0.000000 2.537653 1.555749 0.000000 2.536939 1.555093 2.533920 0.000000 2.537074 1.554915 2.533865 2.533759 0.000000 1.495233 2.530043 1.574368 2.942978 2.942823 0.000000 1.494759 2.529695 2.942843 1.573988 2.943369 2.439970 0.000000 1.494698 2.529302 2.943122 2.942425 1.573882 2.440232 2.440395 0.000000 3.706083 1.105171 2.192839 2.192431 2.192232 3.502446 3.502115 3.501750 0.000000 3.288022 2.195576 1.107558 2.783723 3.502057 2.226342 3.351669 3.947860 2.524114 0.000000 3.288296 2.195369 1.107578 3.502031 2.783633 2.226499 3.947830 3.352485 2.523733 1.782114 0.000000 3.287212 2.194472 3.501951 1.107535 2.783301 3.947704 2.226290 3.351255 2.523079 3.793153 4.355805 0.000000 3.287792 2.194406 2.783244 1.107503 3.501519 3.352240 2.226175 3.947331 2.522706 2.573546 3.792552 1.782077 0.000000 3.287318 2.194407 2.782987 3.501628 1.107437 3.351395 3.947835 2.226008 2.523039 3.792554 2.573238 3.792653 4.355003 0.000000 3.287670 2.193923 3.501633 2.783123 1.107503 3.947664 3.352675 2.226230 2.522186 4.355518 3.792674 2.573122 3.792074 1.782229 0.000000 2.114456 3.286934 2.226859 3.952348 3.332749 1.106080 3.389964 2.673522 4.194179 2.965685 2.371131 4.893838 4.430161 3.444235 4.400755 0.000000 2.114740 3.287386 2.226846 3.333686 3.952502 1.106053 2.673585 3.390296 4.194607 2.370924 2.965520 4.401553 3.446096 4.429452 4.894229 1.780486 0.000000 2.114125 3.286239 3.332055 2.226423 3.952427 2.672614 1.106063 3.390258 4.193409 3.443616 4.400080 2.965798 2.370693 4.893527 4.430425 3.658281 2.427119 0.000000 2.114353 3.287313 3.952843 2.226543 3.334858 3.390238 1.106058 2.674947 4.194542 4.429875 4.894883 2.371007 2.965073 4.402589 3.447393 4.208821 3.658920 1.780439 0.000000 2.113899 3.286127 3.952542 3.332394 2.226454 3.390193 2.673821 1.106077 4.193338 4.894081 4.430443 3.444043 4.400460 2.965505 2.370964 3.659077 4.208771 3.659590 2.429501 0.000000 2.114072 3.286516 3.333511 3.951973 2.226233 2.673711 3.390221 1.105993 4.193771 4.401371 3.445896 4.429248 4.893743 2.370442 2.965288 2.428010 3.659168 4.208510 3.660174 1.780547 0.000000 C7H13N 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 98.08160000000001 AuxInfo=1/0/N:3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4715158 2.3663491 2.3662536 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= 2775 NPrTT= 13737 LenC2= 2760 LenP2D= 10479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 7.74D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -328.651437735019 -328.692865693460 -0.041427958441 -328.813770678719 -0.120904985259 -328.814116509578 -0.000345830859 -328.814936722567 -0.000820212989 -328.814974584782 -0.000037862215 -328.814980672804 -0.000006088022 -328.814910235067 0.000070437738 -328.814910358480 -0.000000123414 -328.814910350104 0.000000008376 -328.814910370181 -0.000000020077 -328.814910370543 -0.000000000362 -328.814910370560 -0.000000000017 -328.814910370561 -0.000000000001 -328.814910371 14 3.270149721963e+02 -1.589514321583e+03 5.205649779281e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17110079. IVT= 53964 IEndB= 53964 NGot= 2818572288 MDV= 2802435369 LenX= 2802435369 LenY= 2802423692 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17113115. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.52D-15 1.52D-09 XBig12= 6.43D+01 2.43D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.52D-15 1.52D-09 XBig12= 7.58D+00 6.33D-01. 63 vectors produced by pass 2 Test12= 3.52D-15 1.52D-09 XBig12= 2.55D-02 5.64D-02. 63 vectors produced by pass 3 Test12= 3.52D-15 1.52D-09 XBig12= 5.84D-06 5.09D-04. 27 vectors produced by pass 4 Test12= 3.52D-15 1.52D-09 XBig12= 2.49D-09 1.93D-05. 2 vectors produced by pass 5 Test12= 3.52D-15 1.52D-09 XBig12= 2.36D-13 8.52D-08. 1 vectors produced by pass 6 Test12= 3.52D-15 1.52D-09 XBig12= 1.96D-16 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 282 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.235 -0.022 75.818 -0.003 -0.005 75.833 114.491 -0.037 121.158 -0.007 -0.009 121.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT371.700S 2017-04-14T21:59:48.000+02:00 -13.97751 -9.90772 -9.90771 -9.90769 -9.89762 -9.88479 -9.88475 -9.88472 -0.83928 -0.70972 -0.66690 -0.66679 -0.55200 -0.55190 -0.53942 -0.44678 -0.42845 -0.42838 -0.42277 -0.35232 -0.34639 -0.34637 -0.32757 -0.32751 -0.32037 -0.32024 -0.29237 -0.27368 -0.25447 -0.25433 -0.15257 0.06106 0.09727 0.11213 0.11224 0.11862 0.12347 0.12352 0.14708 0.14709 0.15322 0.15329 0.17229 0.18619 0.19980 0.20967 0.20981 0.21539 0.24055 0.24058 0.28428 0.28439 0.28728 0.29689 0.31617 0.31619 0.32069 0.32072 0.35517 0.35528 0.35877 0.35905 0.39459 0.42479 0.42491 0.42614 0.46577 0.46892 0.48723 0.48751 0.52877 0.55005 0.55010 0.70083 0.76271 0.80483 0.83493 0.83505 0.90231 0.95010 0.99582 0.99591 1.00629 1.00639 1.03703 1.06738 1.06745 1.12231 1.13478 1.19128 1.19133 1.20936 1.20953 1.27368 1.30142 1.45314 1.45320 1.73913 22.44290 22.60674 22.60678 22.61457 22.66981 22.66990 22.68283 31.57613 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 N C C C C C C C H H H H H H H H H H H H H -0.005373 -0.119116 -0.437287 -0.437204 -0.437313 -0.447015 -0.447387 -0.447143 0.212203 0.203221 0.203200 0.203288 0.203289 0.203312 0.203324 0.224296 0.224315 0.224391 0.224365 0.224345 0.224289 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.005373 0.093087 -0.030867 -0.030627 -0.030677 0.001596 0.001369 0.001491 0.00000 -5.54628198e-01 -2.96240278e-03 -8.12759384e-05 7.22354022e+01 -2.16003191e-02 7.58182325e+01 -2.51850501e-03 -5.20666263e-03 7.58332848e+01 -13.0615 -0.0009 -0.0006 -0.0005 7.0032 27.5767 68.2346 287.5104 290.3787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.8008 287.4940 290.3682 387.5130 389.9805 533.3142 535.6067 588.9268 742.8545 782.1306 785.6511 814.1464 816.8205 870.9011 873.7971 934.9962 947.2613 989.8898 992.6710 1009.5404 1050.5441 1052.8298 1117.0070 1117.6910 1139.0798 1196.5058 1196.9520 1229.4816 1263.4245 1265.6442 1302.4263 1302.5183 1308.8062 1311.5169 1312.6830 1327.6434 1343.0193 1343.9308 1456.9427 1459.0303 1467.2364 1469.0165 1470.8011 1486.3418 2971.6352 2972.2566 2972.4502 2989.6530 2990.2477 2994.3612 3021.7190 3026.7489 3027.2352 3030.4806 3050.1998 3059.6560 3060.0087 1.7162 1.6954 1.7064 2.2131 2.2284 3.6007 3.5903 8.6246 4.7032 1.1832 3.5098 1.3453 1.3462 2.8080 2.8516 1.4477 4.3678 2.2972 2.2944 3.1545 2.8235 2.7968 1.4569 1.4534 1.0707 1.3704 1.3620 1.0926 1.4624 1.4504 1.2880 1.2933 1.4355 1.3756 1.3831 1.3194 1.4028 1.4179 1.0795 1.0791 1.0842 1.0846 1.0868 1.0898 1.0596 1.0586 1.0585 1.0602 1.0601 1.0633 1.1046 1.1038 1.1039 1.0865 1.1062 1.1058 1.1058 0.0046 0.0826 0.0848 0.1958 0.1997 0.6034 0.6068 1.7624 1.5291 0.4264 1.2764 0.5254 0.5292 1.2548 1.2828 0.7457 2.3091 1.3262 1.3321 1.8942 1.8360 1.8266 1.0710 1.0697 0.8185 1.1559 1.1497 0.9731 1.3754 1.3689 1.2873 1.2928 1.4488 1.3940 1.4042 1.3702 1.4907 1.5089 1.3500 1.3534 1.3752 1.3790 1.3852 1.4185 5.5132 5.5099 5.5101 5.5830 5.5850 5.6169 5.9425 5.9581 5.9602 5.8790 6.0635 6.0993 6.1004 0.0010 0.5273 0.5444 0.3288 0.2882 0.8495 0.8455 10.1000 18.2178 0.0875 5.2510 6.0722 6.1222 2.2953 2.2441 0.0006 14.2097 6.5482 6.4185 2.6674 10.7301 10.4303 0.1126 0.0934 0.0056 5.6276 5.5319 0.0014 6.9420 6.9254 2.0246 2.1420 7.4204 1.8537 1.9353 0.0015 1.0097 0.9454 1.2021 1.4422 17.3140 17.1553 9.9433 0.9406 66.7758 18.5214 14.6623 110.9770 112.7005 39.9444 0.0241 8.4676 8.1191 56.6626 0.2062 99.6134 100.9344 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.04 0.00 -0.08 0.06 0.00 -0.01 -0.10 0.00 -0.10 -0.04 0.00 0.08 -0.06 0.00 0.01 0.10 0.00 0.00 0.00 -0.12 0.16 0.19 0.12 0.26 -0.02 -0.11 -0.23 0.04 0.11 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