Gaussian 09 GINC-KIMIK2075 CBGUSER 000137688 EM64L-G09RevD.01 11-Jul-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 112.08500000000001 0 1 AuxInfo=1/0/N:4,5,6,7,8,2,3,9,1/E:(1,2)(3,4)/CRV:8.3,9.1/rA:21O1CCCCCCCC3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17354.inp" -scrdir="/scratch/" chk=000137688.chk nprocshared=4 mem=3GB #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 000137688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 4 5 8 10 6 7 9 11 6 12 13 7 14 15 16 17 18 19 9 20 21 1.2271 1.5401 1.5401 1.5403 1.0953 1.5334 1.5334 1.52 1.094 1.538 1.0967 1.0966 1.5377 1.0966 1.0967 1.097 1.0963 1.0963 1.097 1.5173 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 6 6 12 2 2 2 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 2 2 2 9 9 20 1 1 3 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 9 9 9 5 8 10 8 10 10 7 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 3 8 8 108.2135 109.0965 110.1226 109.1131 110.1289 110.1274 110.439 106.5817 111.4306 106.5797 111.4255 110.1575 110.3308 110.1603 110.226 109.7175 109.7491 106.5862 110.3484 110.2229 110.1457 109.741 109.7251 106.5861 110.4458 110.1439 110.2659 109.2797 109.7736 106.8601 110.4358 110.273 110.1411 109.7771 109.289 106.8532 107.4939 110.8301 110.8367 108.938 108.9417 109.7352 122.9528 122.6633 114.3839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 20 20 21 21 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 3 3 3 3 3 3 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 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 20 21 9 20 21 9 20 21 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 8 1 8 1 8 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 1 3 1 3 1 3 60.0237 -61.2626 -178.6073 -58.5767 -179.863 62.7923 -179.5522 59.1615 -58.1832 -60.2046 178.427 61.0931 58.3853 -62.9831 179.683 179.3753 58.0069 -59.327 58.9659 -59.9808 177.9209 -59.0706 -178.0173 59.8843 179.9385 60.9918 -61.1066 -56.6499 -177.4531 64.8521 58.7354 -62.0678 -179.7627 178.9432 58.14 -59.5548 56.4792 -65.0253 177.2857 -58.9073 179.5882 61.8992 -179.1109 59.3845 -58.3044 120.9436 -59.0518 -121.0986 58.906 -0.0812 179.9235 -1.9798 119.3375 -123.7728 119.5694 -119.1133 -2.2236 -123.6318 -2.3145 114.5752 2.2704 124.0682 -119.043 123.9246 -114.2776 2.6112 -119.277 2.5207 119.4095 -179.8757 0.1196 -59.7219 120.2735 59.9604 -120.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3081 NPrTT= 15450 LenC2= 3046 LenP2D= 11512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.40D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00392 0.00521 0.00774 0.01907 0.02054 0.02910 0.03324 0.03476 0.04159 0.04170 0.04366 0.04819 0.04961 0.05018 0.05241 0.05325 0.05428 0.07239 0.07441 0.07659 0.07815 0.07922 0.08025 0.08247 0.08452 0.08794 0.09017 0.09202 0.09857 0.11760 0.12698 0.17731 0.19038 0.25058 0.25142 0.25368 0.26284 0.26853 0.27241 0.28822 0.29082 0.30206 0.31721 0.34014 0.34023 0.34049 0.34057 0.34066 0.34094 0.34099 0.34218 0.34263 0.34312 0.34429 0.35196 0.89555 RFO step: Lambda=-1.95882431D-06. 1 2 3 0.00201056 0.00000304 0.00000000 0.00000291 0.00000107 0.00000107 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 D73 D74 D75 2.38019 2.93625 2.93630 2.92607 2.09168 2.94782 2.94774 2.88610 2.08684 2.96271 2.09093 2.09071 2.96267 2.09069 2.09096 2.08890 2.09104 2.09101 2.08893 2.90237 2.09415 2.09420 1.90394 1.89961 1.91991 1.89983 1.91994 1.92029 1.89743 1.88650 1.94062 1.88631 1.94065 1.91074 1.91622 1.90894 1.91394 1.93032 1.92957 1.86414 1.91625 1.91411 1.90872 1.92961 1.93035 1.86409 1.92410 1.91569 1.88559 1.93835 1.93410 1.86440 1.92408 1.88585 1.91553 1.93415 1.93828 1.86435 1.91092 1.95268 1.95252 1.89580 1.89573 1.85412 2.17015 2.15213 1.96091 1.04307 -1.07797 -3.11679 -1.02763 3.13450 1.09568 -3.13273 1.02941 -1.00941 -1.04440 3.11529 1.07656 1.02617 -1.09733 -3.13605 3.13142 1.00792 -1.03081 1.03638 -1.06626 3.13884 -1.03691 -3.13954 1.06555 3.14124 1.03861 -1.03949 -1.02856 3.11405 1.08723 1.01496 -1.12561 3.13075 3.11261 0.97204 -1.05478 1.02725 -1.08876 -3.11558 -1.01639 -3.13240 1.12396 -3.11395 1.05323 -0.97359 2.11508 -1.02564 -2.11742 1.02504 -0.00121 3.14126 -0.00169 2.12552 -2.08831 2.10649 -2.04949 0.01987 -2.11562 0.01158 2.08094 0.00388 2.09084 -2.12306 2.11809 -2.07814 -0.00886 -2.10406 -0.01711 2.05218 -3.14009 0.00064 -1.00315 2.13758 1.00638 -2.13608 -0.00049 0.00006 0.00005 0.00022 -0.00015 0.00026 0.00027 -0.00028 -0.00026 -0.00007 -0.00016 -0.00001 -0.00007 -0.00001 -0.00016 -0.00011 -0.00008 -0.00007 -0.00011 -0.00017 -0.00015 -0.00015 0.00009 -0.00006 -0.00004 -0.00006 -0.00004 0.00012 -0.00008 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00002 -0.00001 -0.00005 -0.00002 0.00005 -0.00004 -0.00004 -0.00003 -0.00002 0.00009 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00001 0.00006 0.00003 0.00007 -0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00003 -0.00006 -0.00007 -0.00003 0.00002 0.00001 0.00005 0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00005 0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00007 0.00007 0.00000 0.00009 0.00009 0.00002 0.00004 0.00004 -0.00002 -0.00007 0.00000 -0.00007 -0.00005 0.00002 -0.00005 -0.00009 -0.00003 -0.00009 -0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00005 0.00019 -0.00022 -0.00022 -0.00034 0.00001 0.00016 0.00016 -0.00074 -0.00002 -0.00003 -0.00010 -0.00014 -0.00002 -0.00014 -0.00010 -0.00018 -0.00004 -0.00004 -0.00018 -0.00029 0.00006 0.00006 0.00007 -0.00023 0.00002 -0.00023 0.00002 0.00033 -0.00113 0.00034 0.00002 0.00032 0.00002 0.00044 0.00009 0.00022 -0.00064 0.00014 0.00008 0.00011 0.00009 -0.00065 0.00022 0.00008 0.00013 0.00011 0.00011 0.00005 -0.00078 0.00026 0.00013 0.00021 0.00011 -0.00079 0.00005 0.00013 0.00026 0.00021 0.00030 0.00023 0.00024 0.00001 0.00000 -0.00082 -0.00015 0.00002 0.00013 -0.00067 -0.00103 -0.00092 -0.00030 -0.00066 -0.00056 -0.00058 -0.00094 -0.00084 0.00077 0.00103 0.00113 0.00040 0.00066 0.00076 0.00068 0.00094 0.00104 -0.00002 -0.00039 0.00033 0.00015 -0.00021 0.00051 0.00006 -0.00030 0.00042 -0.00099 -0.00141 -0.00125 -0.00102 -0.00145 -0.00128 -0.00025 -0.00068 -0.00051 0.00109 0.00135 0.00152 0.00111 0.00138 0.00154 0.00035 0.00062 0.00078 0.00044 0.00056 -0.00054 -0.00041 -0.00005 0.00007 0.00100 0.00130 0.00181 0.00141 0.00172 0.00223 0.00169 0.00200 0.00250 -0.00117 -0.00199 -0.00148 -0.00186 -0.00269 -0.00218 -0.00159 -0.00242 -0.00190 0.00001 -0.00011 0.00049 0.00037 -0.00047 -0.00059 -0.00044 0.00053 0.00043 0.00081 -0.00042 0.00104 0.00116 -0.00077 -0.00071 -0.00047 -0.00039 0.00010 -0.00050 0.00011 -0.00040 -0.00019 -0.00016 -0.00015 -0.00020 -0.00048 -0.00035 -0.00034 0.00142 -0.00064 -0.00038 -0.00092 -0.00043 0.00095 -0.00118 0.00024 0.00007 0.00070 0.00000 0.00020 0.00004 0.00095 -0.00009 0.00024 -0.00031 -0.00083 -0.00005 -0.00020 0.00108 -0.00034 0.00030 -0.00080 0.00001 0.00095 0.00033 -0.00076 -0.00004 -0.00047 0.00011 0.00026 0.00104 -0.00015 -0.00075 -0.00050 0.00002 -0.00029 -0.00032 -0.00042 -0.00021 0.00124 0.00004 -0.00027 0.00024 -0.00211 -0.00303 -0.00252 -0.00145 -0.00238 -0.00186 -0.00198 -0.00291 -0.00240 0.00210 0.00268 0.00313 0.00162 0.00220 0.00265 0.00195 0.00253 0.00298 -0.00029 0.00041 -0.00075 -0.00111 -0.00040 -0.00156 -0.00058 0.00012 -0.00104 -0.00188 -0.00156 -0.00171 -0.00155 -0.00124 -0.00138 -0.00112 -0.00080 -0.00095 0.00188 0.00182 0.00171 0.00185 0.00179 0.00168 0.00116 0.00110 0.00099 0.00300 -0.00034 0.00211 -0.00123 0.00265 -0.00069 0.00247 0.00317 0.00207 0.00383 0.00453 0.00344 0.00275 0.00345 0.00236 -0.00236 -0.00205 -0.00325 -0.00286 -0.00255 -0.00375 -0.00387 -0.00356 -0.00476 -0.00234 0.00096 -0.00296 0.00035 -0.00183 0.00147 -0.00025 0.00031 0.00021 0.00047 -0.00040 0.00121 0.00131 -0.00151 -0.00073 -0.00050 -0.00049 -0.00003 -0.00052 -0.00003 -0.00050 -0.00037 -0.00020 -0.00019 -0.00038 -0.00077 -0.00029 -0.00028 0.00149 -0.00086 -0.00036 -0.00115 -0.00041 0.00128 -0.00231 0.00058 0.00008 0.00103 0.00001 0.00064 0.00013 0.00117 -0.00073 0.00037 -0.00023 -0.00072 0.00004 -0.00084 0.00131 -0.00026 0.00043 -0.00068 0.00012 0.00100 -0.00045 -0.00051 0.00010 -0.00026 0.00022 -0.00052 0.00109 -0.00001 -0.00049 -0.00029 0.00032 -0.00006 -0.00008 -0.00041 -0.00021 0.00042 -0.00011 -0.00026 0.00036 -0.00277 -0.00406 -0.00344 -0.00175 -0.00304 -0.00242 -0.00256 -0.00385 -0.00323 0.00287 0.00370 0.00426 0.00202 0.00286 0.00342 0.00263 0.00347 0.00402 -0.00032 0.00002 -0.00042 -0.00095 -0.00061 -0.00106 -0.00052 -0.00018 -0.00062 -0.00286 -0.00298 -0.00296 -0.00258 -0.00269 -0.00267 -0.00137 -0.00148 -0.00146 0.00296 0.00318 0.00323 0.00296 0.00317 0.00322 0.00151 0.00172 0.00177 0.00344 0.00022 0.00157 -0.00165 0.00260 -0.00062 0.00347 0.00448 0.00389 0.00525 0.00625 0.00567 0.00444 0.00545 0.00486 -0.00353 -0.00405 -0.00473 -0.00472 -0.00524 -0.00593 -0.00546 -0.00598 -0.00666 -0.00233 0.00085 -0.00246 0.00072 -0.00230 0.00088 2.37994 2.93656 2.93651 2.92654 2.09128 2.94902 2.94906 2.88459 2.08611 2.96221 2.09044 2.09067 2.96215 2.09067 2.09046 2.08853 2.09084 2.09083 2.08855 2.90160 2.09387 2.09392 1.90543 1.89874 1.91955 1.89868 1.91953 1.92157 1.89511 1.88708 1.94070 1.88734 1.94066 1.91137 1.91634 1.91010 1.91321 1.93069 1.92935 1.86342 1.91629 1.91327 1.91002 1.92935 1.93078 1.86340 1.92422 1.91669 1.88515 1.93785 1.93420 1.86414 1.92430 1.88532 1.91662 1.93414 1.93780 1.86406 1.91123 1.95262 1.95244 1.89539 1.89552 1.85454 2.17004 2.15187 1.96127 1.04030 -1.08203 -3.12023 -1.02939 3.13147 1.09327 -3.13529 1.02556 -1.01264 -1.04153 3.11899 1.08082 1.02819 -1.09447 -3.13264 3.13405 1.01139 -1.02678 1.03606 -1.06623 3.13842 -1.03786 -3.14016 1.06449 3.14072 1.03843 -1.04011 -1.03143 3.11107 1.08427 1.01238 -1.12830 3.12808 3.11124 0.97056 -1.05624 1.03021 -1.08558 -3.11236 -1.01344 -3.12923 1.12718 -3.11244 1.05496 -0.97182 2.11852 -1.02542 -2.11585 1.02340 0.00139 3.14063 0.00178 2.12999 -2.08442 2.11174 -2.04323 0.02554 -2.11118 0.01703 2.08580 0.00035 2.08679 -2.12779 2.11336 -2.08339 -0.01478 -2.10952 -0.02309 2.04552 3.14076 0.00149 -1.00561 2.13830 1.00408 -2.13519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000492 0.000082 0.009137 0.002011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.522287e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 4 5 8 10 6 7 9 11 6 12 13 7 14 15 16 17 18 19 9 20 21 1.2595 1.5538 1.5538 1.5484 1.1069 1.5599 1.5599 1.5273 1.1043 1.5678 1.1065 1.1064 1.5678 1.1063 1.1065 1.1054 1.1065 1.1065 1.1054 1.5359 1.1082 1.1082 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 6 6 12 2 2 2 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 2 2 2 9 9 20 1 1 3 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 20 20 21 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 3 3 3 3 3 3 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 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 20 21 9 20 21 9 20 21 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 8 1 8 1 8 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 1 3 1 3 1 59.7637 -61.7633 -178.5791 -58.8791 179.5939 62.7781 -179.492 58.981 -57.8348 -59.8398 178.4927 61.6825 58.7951 -62.8724 -179.6827 179.4169 57.7494 -59.0608 59.3803 -61.0919 179.842 -59.4104 -179.8826 61.0513 179.9799 59.5077 -59.5583 -58.9324 178.422 62.2936 58.1527 -64.4928 179.3787 178.3395 55.6939 -60.4345 58.8568 -62.3813 -178.5096 -58.2351 -179.4733 64.3984 -178.4161 60.3458 -55.7825 121.1852 -58.7649 -121.3192 58.7307 -0.0692 179.9807 -0.0968 121.7832 -119.6514 120.6931 -117.4269 1.1385 -121.2163 0.6636 119.2291 0.2225 119.7963 -121.6423 121.3573 -119.0689 -0.5075 -120.554 -0.9802 117.5812 180.0858 0.0365 -57.4761 122.4746 57.6611 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 112.08500000000001 AuxInfo=1/0/N:4,5,6,7,8,2,3,9,1/E:(1,2)(3,4)/CRV:8.3,9.1/rA:21O1CCCCCCCC3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639176 0.000000 2.417634 2.609250 0.000000 4.020173 1.540121 2.522796 0.000000 4.022921 1.540093 2.522372 2.495314 0.000000 3.415685 2.526547 1.533405 1.538014 2.940101 0.000000 3.416684 2.526522 1.533407 2.942223 1.537684 2.518906 0.000000 2.412000 1.540275 2.552827 2.509304 2.509540 2.942419 2.940874 0.000000 1.227061 2.465745 1.519955 2.879592 2.881053 2.447832 2.447802 1.517350 0.000000 4.525240 1.095287 3.704467 2.175384 2.175439 3.480343 3.480255 2.175581 3.429426 0.000000 2.564398 3.702558 1.093966 3.485851 3.485422 2.184930 2.184868 3.488626 2.157086 4.797845 0.000000 5.045712 2.176899 3.250487 1.096673 2.740288 2.169402 3.329486 3.470056 3.873048 2.509698 4.149044 0.000000 4.281160 2.177708 3.278207 1.096639 3.460045 2.169780 3.947273 2.771202 3.299688 2.504518 4.163304 1.758386 0.000000 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0.15400 -0.51620 -0.55387 0.27940 0.53249 -0.75088 -0.58868 0.08082 -0.13298 -0.46279 -0.82294 -0.61671 0.01423 0.71821 -0.32733 -0.21657 -0.05655 -0.03718 -0.58028 0.34916 -0.22547 2.23248 -0.51568 -0.12345 0.09818 -0.14937 -2.16213 0.20123 -0.48375 0.07877 -0.88677 1.35947 -0.74489 0.35586 -0.41176 -1.31218 -0.30915 -0.17030 -0.04985 -0.27467 -0.17943 -0.39293 2.13347 2.71210 0.47328 -0.43526 1.60274 0.48449 1.05608 -0.49877 0.19972 0.52528 -0.09351 -0.02724 0.08995 -0.06245 -0.00227 -0.08153 -0.01407 -0.02691 0.02667 1 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13248 0.85919 0.97556 0.84007 1.08725 1.35555 0.95059 0.20215 0.43948 0.33381 1.17430 0.81413 0.72288 0.56278 0.86887 0.89720 0.85964 0.05323 0.11175 0.00956 1.17425 0.81404 0.72534 0.59343 0.89901 0.89789 0.85930 0.07754 0.16006 0.01360 1.17426 0.81423 0.72356 0.60986 0.90812 0.87297 0.89391 0.20399 0.12487 0.15769 1.17426 0.81423 0.72356 0.60976 0.90793 0.87290 0.89429 0.20356 0.12418 0.15829 1.17425 0.81423 0.72372 0.61242 0.89259 0.89481 0.89092 0.16721 0.16491 0.13800 1.17425 0.81423 0.72373 0.61233 0.89244 0.89501 0.89095 0.16701 0.16509 0.13839 1.17422 0.81413 0.72927 0.60973 0.87664 0.89444 0.93362 0.07761 0.17388 0.25138 1.17465 0.81377 0.79524 0.34351 0.87779 0.93593 0.64300 0.04311 0.08310 0.18642 0.52278 0.25841 0.51809 0.21995 0.52032 0.25938 0.52071 0.25063 0.52071 0.25079 0.52031 0.25941 0.51973 0.24461 0.51921 0.25083 0.51920 0.25089 0.51972 0.24449 0.51267 0.23768 0.51265 0.23753 -3.5511 0.0414 -0.0017 3.5514 -65.1470 -52.0370 -52.3729 0.2018 -0.0033 -0.0021 -8.6281 4.4820 4.1461 0.2018 -0.0033 -0.0021 -22.1166 1.0261 -0.0264 4.5608 -2.9581 0.0136 7.3956 2.3317 0.0066 0.0088 -652.0711 -367.6171 -354.8540 -1.8329 -0.0545 0.1665 0.0187 0.0087 -0.0383 -154.7520 -155.8416 -120.6230 -0.0111 0.0188 1.0342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:4,5,6,7,8,2,3,9,1/E:(1,2)(3,4)/CRV:8.3,9.1/rA:21O1CCCCCCCC3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.720468 0.000000 2.467639 2.633638 0.000000 4.114341 1.553795 2.565877 0.000000 4.115891 1.553824 2.565807 2.531343 0.000000 3.505325 2.553807 1.559917 1.567800 2.978792 0.000000 3.506011 2.553845 1.559878 2.979666 1.567779 2.535351 0.000000 2.463727 1.548410 2.544691 2.523028 2.523252 2.961335 2.960732 0.000000 1.259544 2.518564 1.527256 2.942186 2.942785 2.499050 2.498849 1.535866 0.000000 4.603648 1.106869 3.740479 2.194550 2.194597 3.520548 3.520580 2.190086 3.484526 0.000000 2.605983 3.737541 1.104307 3.536867 3.536834 2.213170 2.213156 3.493925 2.162569 4.844271 0.000000 5.153939 2.186142 3.316084 1.106475 2.774046 2.214260 3.374944 3.486680 3.947745 2.517935 4.225407 0.000000 4.361138 2.189755 3.319142 1.106354 3.496496 2.213619 3.989974 2.778815 3.351974 2.514934 4.215073 1.776585 0.000000 4.365052 2.189906 3.320052 3.496549 1.106348 3.989799 2.213622 2.780039 3.354127 2.514596 4.216130 3.776737 4.346176 0.000000 5.154752 2.186013 3.315088 2.773181 1.106487 3.372454 2.214271 3.486760 3.947706 2.518314 4.224368 2.555415 3.776401 1.776551 0.000000 3.485733 3.316024 2.195727 2.219325 3.993460 1.105400 3.501817 3.376635 2.772513 4.211403 2.525256 2.943448 2.353519 4.946671 4.448020 0.000000 4.421752 3.299889 2.174081 2.217066 3.360587 1.106529 2.760214 3.963429 3.452284 4.201526 2.528998 2.350401 2.951166 4.434286 3.457714 1.776031 0.000000 4.422090 3.300954 2.174228 3.363206 2.217079 2.761181 1.106517 3.963522 3.452250 4.202669 2.528626 3.462448 4.436534 2.950305 2.350443 3.760751 2.523144 0.000000 3.486146 3.315080 2.195586 3.993654 2.219267 3.501785 1.105415 3.374474 2.771337 4.210355 2.525653 4.450164 4.945781 2.353452 2.944293 4.354695 3.760354 1.776002 0.000000 2.772321 2.214625 3.285484 2.797325 3.508961 3.362123 3.973932 1.108179 2.161917 2.555622 4.152731 3.808746 2.595498 3.800940 4.363213 3.470042 4.439014 4.916918 4.442938 0.000000 2.773360 2.214533 3.284890 3.508741 2.797133 3.974100 3.360423 1.108204 2.161887 2.555820 4.152113 4.363180 3.800084 2.596430 3.808934 4.444882 4.916071 4.437676 3.466347 1.772792 0.000000 2.3503447 1.5853506 1.5528047 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3081 NPrTT= 15450 LenC2= 3039 LenP2D= 11464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.522819051392 -386.604051679993 -0.081232628601 -386.706093834782 -0.102042154789 -386.324597674314 0.381496160468 -386.705906457516 -0.381308783202 -386.749413035894 -0.043506578377 -386.749499492330 -0.000086456437 -386.749514263554 -0.000014771224 -386.749515314555 -0.000001051001 -386.749625709761 -0.000110395206 -386.749625980243 -0.000000270481 -386.749625970132 0.000000010110 -386.749625989678 -0.000000019545 -386.749625992595 -0.000000002917 -386.749625992734 -0.000000000139 -386.749625992742 -0.000000000008 -386.749625993 16 3.852791242025e+02 -1.857834789646e+03 6.070433627948e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22535742. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39712492e+00 1.62894124e-02 -6.80268020e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.049435056 0.000091852 0.000033520 -0.004123756 0.001820977 0.000025837 0.002199604 0.001481249 -0.000028725 -0.005208104 0.006424040 0.002825937 -0.005345827 0.006518234 -0.002900128 -0.001042504 -0.005307285 0.006946161 -0.000965476 -0.005434561 -0.006896150 -0.013178715 -0.007583977 0.000047834 -0.023968650 -0.004762478 -0.000031228 -0.004361929 0.005732669 -0.000019509 0.005118889 -0.003512604 0.000015855 -0.006573189 0.001073503 -0.001002457 -0.000085246 0.005050204 0.004567690 -0.000138735 0.005029410 -0.004602708 -0.006544981 0.001077967 0.001019342 0.004642742 -0.003241162 0.003608813 -0.001374682 -0.006926487 -0.000843905 -0.001353120 -0.006919214 0.000860087 0.004635248 -0.003232959 -0.003575568 0.004129634 0.006329369 0.003824182 0.004103741 0.006291255 -0.003874877 0.049435056 0.008183084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.755510567728 -386.755605574633 -0.000095006905 -386.755576151166 0.000029423467 -386.755609232493 -0.000033081327 -386.755610834761 -0.000001602269 -386.755650682964 -0.000039848203 -386.755650991318 -0.000000308354 -386.755650983578 0.000000007740 -386.755650997031 -0.000000013453 -386.755650999063 -0.000000002032 -386.755650999217 -0.000000000154 -386.755650999216 0.000000000002 -386.755650999 12 3.847245678238e+02 -1.844120567322e+03 6.005390943576e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22534646. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 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 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 -18.747081 -9.979561 -9.910232 -9.908083 -9.902980 -9.902967 -9.901049 -9.898747 -9.898736 -0.941277 -0.782332 -0.691963 -0.673401 -0.655286 -0.554409 -0.551101 -0.512903 -0.455265 -0.435810 -0.426106 -0.410628 -0.363452 -0.362058 -0.348491 -0.343970 -0.341383 -0.338938 -0.333882 -0.322789 -0.287420 -0.272995 -0.269768 -0.259311 -0.187196 -0.057564 0.065865 0.096483 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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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13254 0.85914 0.97791 0.85725 1.06375 1.35089 0.95156 0.21617 0.44702 0.34447 1.17434 0.81413 0.72275 0.57573 0.86206 0.89118 0.85386 0.05916 0.10690 0.01507 1.17431 0.81405 0.72377 0.61207 0.88763 0.89261 0.84864 0.07682 0.15919 0.02669 1.17431 0.81425 0.72268 0.62688 0.90080 0.86277 0.88681 0.19389 0.12582 0.14982 1.17431 0.81425 0.72268 0.62689 0.90067 0.86258 0.88712 0.19369 0.12515 0.15051 1.17431 0.81425 0.72312 0.63176 0.88038 0.88499 0.88222 0.15896 0.16152 0.14381 1.17431 0.81425 0.72312 0.63172 0.88022 0.88504 0.88235 0.15877 0.16170 0.14406 1.17427 0.81414 0.72691 0.63196 0.86970 0.88696 0.92464 0.07647 0.17951 0.24379 1.17472 0.81380 0.79542 0.35383 0.86602 0.92770 0.63079 0.03942 0.08232 0.19149 0.51763 0.27192 0.51371 0.23570 0.51587 0.27254 0.51599 0.26318 0.51598 0.26322 0.51586 0.27257 0.51564 0.25136 0.51475 0.26510 0.51475 0.26508 0.51564 0.25131 0.50703 0.24794 0.50702 0.24796 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.200703 -0.075172 -0.215795 -0.458026 -0.457853 -0.455309 -0.455540 -0.528362 0.124503 0.210448 0.250589 0.211598 0.220833 0.220795 0.211570 0.233007 0.220152 0.220167 0.233052 0.245028 0.245019 0.00000 -1.46086796e+00 -1.10731707e-03 4.05274088e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7132 -0.0028 0.0010 3.7132 -65.7368 -51.8376 -52.7347 -0.1401 0.0060 -0.0031 -8.9671 4.9321 4.0350 -0.1401 0.0060 -0.0031 -25.8937 0.6484 0.0007 4.1967 -3.0991 0.0437 7.2170 2.1421 0.0172 0.0115 -684.0186 -374.5390 -360.6031 -4.3886 0.0838 0.2702 0.0138 0.0692 -0.0146 -160.2920 -161.5567 -122.5491 -0.0065 0.0235 -0.2883 0 -386.755651 7.102E-9 1.761E-4 -6.6668075,3.6668784,2.999929,-0.1041937,0.0044547,-0.0022752 C01 [X(C8H12O1)] -1.460868 -0.0011073 0.0004053 @ -0.000492736 0.000016168 -0.000034049 -0.000302911 0.000260628 -0.000000347 0.000851730 0.000038061 -0.000026009 -0.000047192 -0.000136874 0.000000312 -0.000054608 -0.000138254 0.000009219 -0.000182197 -0.000004317 0.000084509 -0.000181633 -0.000009449 -0.000094280 0.000516950 0.000107378 -0.000044351 0.000219946 -0.000090101 0.000103405 -0.000047301 -0.000205533 -0.000001192 -0.000148227 0.000212525 0.000000013 0.000148983 0.000076658 0.000135364 -0.000036332 0.000007529 -0.000009404 -0.000027597 0.000013177 0.000012788 0.000150597 0.000075032 -0.000144208 -0.000148781 0.000007631 -0.000028172 0.000058374 0.000054237 0.000039677 0.000052620 0.000053635 -0.000035807 -0.000155547 0.000002126 0.000026994 -0.000085271 -0.000175816 -0.000037844 -0.000088867 -0.000164440 0.000043381 112.08500000000001 AuxInfo=1/0/N:4,5,6,7,8,2,3,9,1/E:(1,2)(3,4)/CRV:8.3,9.1/rA:21O1CCCCCCCC3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000137688 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:4,5,6,7,8,2,3,9,1/E:(1,2)(3,4)/CRV:8.3,9.1/rA:21O1CCCCCCCC3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17719.inp" -scrdir="/scratch/" chk=000137688-Freq.chk nprocshared=4 mem=3GB #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 000137688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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| 0.000819 0.000166 0.012803 0.003518 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.006570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.1012440562 114 264 114 34 34 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 0 112.08500000000001 AuxInfo=1/0/N:4,5,6,7,8,2,3,9,1/E:(1,2)(3,4)/CRV:8.3,9.1/rA:21O1CCCCCCCC3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.720469 0.000000 2.467639 2.633639 0.000000 4.114342 1.553796 2.565876 0.000000 4.115891 1.553823 2.565808 2.531342 0.000000 3.505325 2.553807 1.559917 1.567800 2.978791 0.000000 3.506011 2.553846 1.559878 2.979667 1.567780 2.535351 0.000000 2.463728 1.548410 2.544691 2.523027 2.523251 2.961334 2.960732 0.000000 1.259544 2.518564 1.527256 2.942186 2.942785 2.499049 2.498849 1.535866 0.000000 4.603648 1.106868 3.740478 2.194550 2.194596 3.520547 3.520580 2.190085 3.484525 0.000000 2.605983 3.737542 1.104308 3.536867 3.536835 2.213170 2.213156 3.493926 2.162569 4.844270 0.000000 5.153939 2.186142 3.316083 1.106474 2.774045 2.214259 3.374944 3.486679 3.947744 2.517935 4.225406 0.000000 4.361139 2.189756 3.319142 1.106354 3.496496 2.213620 3.989975 2.778815 3.351975 2.514935 4.215073 1.776585 0.000000 4.365052 2.189905 3.320052 3.496549 1.106348 3.989798 2.213622 2.780039 3.354127 2.514595 4.216130 3.776737 4.346176 0.000000 5.154752 2.186013 3.315088 2.773181 1.106486 3.372454 2.214271 3.486759 3.947706 2.518314 4.224367 2.555415 3.776402 1.776550 0.000000 3.485733 3.316024 2.195726 2.219325 3.993459 1.105400 3.501817 3.376634 2.772512 4.211402 2.525256 2.943448 2.353519 4.946670 4.448019 0.000000 4.421752 3.299889 2.174081 2.217065 3.360586 1.106529 2.760213 3.963428 3.452283 4.201525 2.528998 2.350400 2.951166 4.434285 3.457713 1.776031 0.000000 4.422090 3.300955 2.174229 3.363207 2.217079 2.761181 1.106517 3.963522 3.452251 4.202669 2.528626 3.462447 4.436535 2.950305 2.350443 3.760751 2.523145 0.000000 3.486146 3.315080 2.195586 3.993653 2.219267 3.501784 1.105414 3.374473 2.771337 4.210354 2.525652 4.450163 4.945781 2.353452 2.944292 4.354694 3.760354 1.776002 0.000000 2.772321 2.214626 3.285484 2.797325 3.508961 3.362123 3.973933 1.108178 2.161917 2.555622 4.152732 3.808746 2.595499 3.800940 4.363213 3.470043 4.439015 4.916918 4.442938 0.000000 2.773360 2.214532 3.284890 3.508741 2.797133 3.974100 3.360423 1.108205 2.161887 2.555819 4.152113 4.363179 3.800084 2.596430 3.808934 4.444882 4.916070 4.437676 3.466346 1.772791 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:4,5,6,7,8,2,3,9,1/E:(1,2)(3,4)/CRV:8.3,9.1/rA:21O1CCCCCCCC3HHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3503448 1.5853504 1.5528045 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= 3081 NPrTT= 15450 LenC2= 3039 LenP2D= 11464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.541240196253 -386.616001820450 -0.074761624198 -386.696407348759 -0.080405528309 -386.143167009033 0.553240339726 -386.690642808414 -0.547475799380 -386.755557699040 -0.064914890626 -386.755572327845 -0.000014628806 -386.755598697292 -0.000026369447 -386.755600456167 -0.000001758875 -386.755642300637 -0.000041844470 -386.755642554258 -0.000000253621 -386.755642438394 0.000000115864 -386.755642587551 -0.000000149157 -386.755642590097 -0.000000002546 -386.755642590201 -0.000000000105 -386.755642590204 -0.000000000003 -386.755642590 16 3.847246222502e+02 -1.844120595122e+03 6.005390862257e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22534838. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22537185. 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= 6555 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= 4.12D-15 1.52D-09 XBig12= 9.94D+01 4.16D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 3.86D+01 1.84D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 4.43D-02 3.30D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 2.30D-05 5.72D-04. 31 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 1.17D-09 4.15D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 7.64D-14 3.12D-08. 1 vectors produced by pass 6 Test12= 4.12D-15 1.52D-09 XBig12= 9.58D-17 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 287 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.877 -0.281 78.075 0.004 -0.006 74.070 153.139 -0.155 124.108 0.016 -0.016 116.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548S 2017-07-11T21:47:17.000+02:00 -18.74708 -9.97956 -9.91023 -9.90808 -9.90298 -9.90297 -9.90105 -9.89875 -9.89873 -0.94128 -0.78233 -0.69196 -0.67340 -0.65529 -0.55441 -0.55110 -0.51290 -0.45526 -0.43581 -0.42610 -0.41063 -0.36345 -0.36206 -0.34849 -0.34397 -0.34138 -0.33894 -0.33388 -0.32279 -0.28742 -0.27300 -0.26977 -0.25931 -0.18720 -0.05757 0.06587 0.09648 0.10550 0.10632 0.11630 0.12288 0.12478 0.12952 0.14379 0.15563 0.15617 0.17155 0.18185 0.18981 0.19231 0.20691 0.21867 0.23144 0.24611 0.26184 0.27667 0.28439 0.30109 0.30199 0.31305 0.31445 0.32501 0.34016 0.34875 0.37678 0.40768 0.41426 0.41954 0.44618 0.44886 0.45051 0.47407 0.47809 0.48310 0.50380 0.50936 0.54339 0.56221 0.56466 0.65060 0.70124 0.72996 0.75431 0.85957 0.88910 0.90491 0.94165 0.96107 0.98956 0.99116 0.99405 1.04432 1.07713 1.07735 1.11381 1.13342 1.18536 1.19259 1.20884 1.24959 1.25827 1.37016 1.42521 1.61361 1.70096 22.39602 22.54911 22.60104 22.60724 22.63156 22.65279 22.65999 22.71295 41.55362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.200699 -0.075113 -0.215823 -0.458056 -0.457882 -0.455280 -0.455507 -0.528333 0.124481 0.210432 0.250595 0.211598 0.220835 0.220796 0.211570 0.233001 0.220148 0.220161 0.233046 0.245018 0.245009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.200699 0.135319 0.034772 -0.025622 -0.025516 -0.002130 -0.002300 -0.038306 0.124481 0.00000 -1.46067339e+00 2.22430704e-02 -2.96123603e-04 8.58770937e+01 -2.80661392e-01 7.80751697e+01 3.66839346e-03 -5.94577289e-03 7.40696348e+01 -26.6810 0.0009 0.0009 0.0011 3.9013 21.3925 66.5504 138.8567 253.2382 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 65.5942 138.7977 253.1991 328.8234 342.2660 427.4192 475.5822 484.1741 589.6624 592.7651 724.1230 792.0576 793.7255 820.4822 856.1221 860.2527 878.7099 938.0237 952.9426 972.4308 1051.6973 1059.6924 1071.7145 1076.0257 1105.8007 1114.0699 1154.5750 1213.6496 1217.2625 1228.8618 1237.5910 1274.6494 1288.0113 1295.4021 1313.3955 1321.3226 1331.1462 1344.1801 1349.2544 1424.3248 1464.3319 1474.2179 1478.0593 1494.0529 1637.6519 2980.5675 2982.1331 2983.1882 2996.2123 2998.9160 3020.2723 3031.4511 3034.1842 3037.2307 3051.9039 3058.0814 3063.4007 2.8448 2.3223 1.7289 1.9609 2.5302 5.0033 4.2041 4.3450 2.4113 5.8826 4.2271 1.2459 2.7190 1.6866 2.0352 2.5287 1.8151 4.1274 1.9895 2.3255 2.3990 2.0541 2.3612 1.6920 1.4074 1.0512 1.0308 1.3826 1.5011 1.1481 1.5422 1.5826 1.8082 1.5582 1.2982 1.5668 1.6038 1.4786 1.3891 1.0811 1.0737 1.0786 1.0873 1.0923 10.4922 1.0614 1.0600 1.0588 1.0645 1.0621 1.0833 1.1039 1.1030 1.1000 1.0873 1.1042 1.1036 0.0072 0.0264 0.0653 0.1249 0.1746 0.5385 0.5602 0.6001 0.4940 1.2178 1.3059 0.4605 1.0092 0.6690 0.8789 1.1025 0.8257 2.1397 1.0644 1.2957 1.5634 1.3590 1.5979 1.1542 1.0140 0.7687 0.8096 1.1999 1.3105 1.0215 1.3917 1.5150 1.7674 1.5405 1.3195 1.6117 1.6744 1.5740 1.4900 1.2922 1.3564 1.3811 1.3995 1.4366 16.5790 5.5554 5.5542 5.5516 5.6304 5.6281 5.8224 5.9772 5.9829 5.9785 5.9667 6.0839 6.1019 3.9014 0.7706 0.0964 0.2567 0.8082 9.7934 2.5113 0.4067 0.0914 2.4961 1.2839 1.7978 3.2936 6.6969 10.8111 1.0295 4.5190 2.3151 0.1798 5.9803 4.1506 0.7451 0.0723 20.4088 12.3741 0.0144 0.0726 6.5804 1.8172 0.0133 15.3700 1.6458 3.2664 0.5052 0.0505 10.8546 7.0520 0.0448 2.4955 19.7319 0.0805 10.8342 14.7792 2.7911 197.6744 22.3185 29.2376 4.3787 47.9454 82.6908 79.6593 0.2926 4.3595 6.2843 26.8130 42.6869 74.7298 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 -0.08 0.13 0.05 0.06 -0.13 -0.05 0.06 0.00 -0.04 -0.07 0.00 0.04 -0.07 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.10 0.11 0.15 0.25 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