Gaussian 09 GINC-KIMIK2077 CBGUSER 000092751 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.11559999999986 0 1 AuxInfo=1/0/N:18,15,16,14,19,12,11,13,20,17,10,9,4,7,3,2,6,8,5,1/CRV:1.3,3.3,5.3,9.3,10.3,14.1,18.1,19.1/rA:32OOOOO1OO1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s9s11;s1s12;s4s14;s9;s5s9s10;s16;s7s10s18;s6s8s16;s11;s12;s13;s14;s15;s15;s2;s3;s18;s10;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-407.inp" -scrdir="/scratch/" chk=000092751.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 000092751 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 18 18 13 14 11 27 12 28 15 31 17 20 32 19 20 13 16 17 17 19 30 12 13 21 14 22 23 15 24 25 26 18 20 19 29 1.437 1.4444 1.4128 0.9719 1.4274 0.9717 1.4168 0.9723 1.2334 1.3478 0.9809 1.2272 1.2148 1.4351 1.4 1.4205 1.3989 1.3834 1.0162 1.5141 1.519 1.097 1.5225 1.0926 1.095 1.5228 1.0961 1.0945 1.0902 1.338 1.4698 1.4765 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 11 12 15 20 13 13 16 17 17 19 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 9 9 11 1 1 1 12 12 15 4 4 4 14 14 25 9 9 18 5 5 9 16 16 19 7 7 10 6 6 8 1 2 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 27 28 31 32 16 17 17 19 30 30 12 13 21 13 21 21 11 14 22 14 22 22 9 11 23 11 23 23 12 15 24 15 24 24 14 25 26 25 26 26 18 20 20 9 10 10 19 29 29 10 18 18 8 16 16 109.1424 107.48 109.0816 107.209 112.1072 120.282 120.2909 119.4271 126.917 116.4371 116.6459 112.317 112.6319 108.4976 101.9778 109.6454 111.6816 110.286 107.9413 107.3829 102.0936 113.5403 115.4304 108.9603 106.5416 106.2446 112.4642 110.3798 111.9431 105.9286 108.1454 108.2384 113.2805 111.2539 109.762 108.6685 109.7867 105.2967 111.3817 112.2921 109.2226 123.9404 121.1079 114.9517 123.7209 120.677 115.602 119.4797 122.9803 117.54 124.4665 120.8998 114.6337 126.2681 109.3999 124.332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 14 14 14 13 13 13 27 27 27 28 28 28 31 31 31 32 32 16 16 16 17 17 17 13 13 17 17 13 13 16 16 19 19 30 30 17 17 30 30 2 2 2 13 13 13 21 21 21 2 2 2 12 12 12 21 21 21 3 3 3 11 11 11 22 22 22 1 1 1 12 12 12 24 24 24 9 9 20 20 9 9 18 18 16 16 29 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 20 20 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 9 11 23 12 15 24 12 13 21 11 14 22 14 25 26 8 16 1 11 23 1 11 23 18 20 18 20 5 10 5 10 5 9 5 9 7 18 7 18 3 14 22 3 14 22 3 14 22 1 9 23 1 9 23 1 9 23 1 15 24 1 15 24 1 15 24 4 25 26 4 25 26 4 25 26 19 29 19 29 6 8 6 8 7 10 7 10 -132.9456 -11.3779 108.1315 -12.7647 108.9746 -132.1685 -177.033 68.499 -55.6644 -62.3925 48.368 173.4205 -179.3887 -57.3478 60.1132 0.071 -179.9463 -147.7531 94.3543 -31.4471 32.2469 -85.6457 148.5529 -179.9658 0.0315 0.0343 -179.9685 -0.0042 -179.9966 179.9958 0.0034 179.9645 -0.0428 0.0096 -179.9978 -179.9304 0.0422 0.0245 179.9971 -43.4255 -157.949 77.1354 77.3922 -37.1313 -162.0469 -164.1347 81.3418 -43.5738 151.3156 -89.3717 35.5773 30.7172 150.0299 -85.021 -86.2958 33.0169 157.966 -84.7249 156.892 32.6769 31.5114 -86.8717 148.9133 155.1644 36.7812 -87.4338 -177.5624 61.3722 -61.4919 -60.4712 178.4634 55.5993 64.5522 -56.5132 -179.3773 -0.0345 179.9672 179.968 -0.0303 90.0172 -89.9997 -89.9853 89.9978 179.9714 -0.0023 -0.0302 179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9379 LenP2D= 30865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.40D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00270 0.00498 0.00752 0.00914 0.01307 0.01388 0.01465 0.01602 0.01688 0.01804 0.01883 0.02175 0.02184 0.02398 0.03151 0.03311 0.03796 0.04125 0.04237 0.04605 0.05225 0.05380 0.05640 0.05808 0.06204 0.06321 0.06409 0.06676 0.07193 0.07502 0.07849 0.09144 0.10886 0.11451 0.13424 0.14509 0.15043 0.15886 0.15909 0.16042 0.16174 0.16860 0.17128 0.17380 0.19174 0.21082 0.22249 0.23108 0.23473 0.24374 0.24702 0.24857 0.25438 0.26016 0.26468 0.29202 0.29560 0.30403 0.30637 0.33982 0.34080 0.34175 0.34342 0.34499 0.34548 0.34787 0.35359 0.35650 0.36003 0.36963 0.39593 0.41274 0.42234 0.42904 0.44143 0.44905 0.45903 0.46767 0.51247 0.51514 0.52911 0.52960 0.54529 0.54949 0.56108 0.63851 0.88231 0.90780 0.96620 RFO step: Lambda=-4.69875957D-07. 1 2 3 0.00093984 0.00000328 0.00000000 0.00000309 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.75173 2.84447 2.75835 1.88586 2.76290 1.88781 2.78444 1.86880 2.37147 2.61074 1.88196 2.38442 2.37922 2.83329 2.65669 2.69854 2.65575 2.68741 1.93860 2.93843 2.93845 2.08405 2.90486 2.08860 2.08631 2.89734 2.08369 2.09522 2.08885 2.60352 2.83082 2.76884 2.05919 1.90097 1.91887 1.84022 1.90839 1.92142 2.12538 2.05029 2.09511 2.23658 2.00776 2.03872 1.89690 1.96946 1.93995 1.77458 1.94403 1.93274 1.89607 1.88972 1.93819 1.81823 1.96823 1.94805 1.89520 1.87739 1.89652 2.01432 1.86649 1.91139 1.84992 1.90241 1.87014 2.00841 1.91044 1.91668 1.83138 1.94759 1.95494 1.89212 1.94051 1.89627 2.13955 2.05737 2.07501 2.15433 2.12912 1.99969 2.10686 2.11178 2.06359 2.11684 2.19536 1.97030 2.13415 1.96057 2.18705 -2.43357 -0.24240 1.82536 -0.14089 2.03026 -2.17973 2.47189 0.51750 -1.66584 0.66047 2.62491 -1.51377 -3.12646 -1.08102 1.04940 -0.02932 3.05796 -2.09326 2.08128 -0.04969 0.87971 -1.22893 2.92329 2.78934 -0.51485 -0.17939 2.79961 0.34583 -2.78564 -2.96133 0.19039 3.08357 -0.06799 -0.04003 3.09159 3.10947 -0.06968 -0.05039 3.05365 -0.65713 -2.66853 1.49923 1.42384 -0.58756 -2.70298 -2.80013 1.47165 -0.64377 2.54606 -1.61884 0.48790 0.51743 2.63572 -1.54073 -1.54988 0.56841 2.67514 -1.55267 2.62684 0.45888 0.46319 -1.64048 2.47474 2.59200 0.48833 -1.67963 2.96800 0.88501 -1.19836 -1.24053 2.95967 0.87630 0.92414 -1.15885 3.04097 0.02774 3.12155 -2.94968 0.14412 2.73568 -0.46218 -0.56233 2.52299 -3.09068 0.09048 0.09741 -3.00462 -0.00009 0.00004 -0.00007 -0.00013 -0.00010 -0.00012 0.00002 -0.00001 0.00012 0.00001 -0.00006 -0.00002 -0.00011 0.00023 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00005 -0.00002 0.00000 0.00012 -0.00012 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00006 0.00001 -0.00004 0.00005 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00008 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00005 0.00012 -0.00007 0.00001 -0.00004 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00006 -0.00004 0.00001 -0.00004 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00005 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00020 -0.00010 0.00004 0.00002 -0.00005 0.00000 -0.00005 -0.00002 0.00000 0.00008 0.00001 0.00000 -0.00003 0.00008 0.00000 0.00001 0.00003 -0.00005 -0.00001 0.00005 -0.00015 0.00002 0.00002 0.00002 0.00000 -0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00003 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0.00006 -0.00004 -0.00011 -0.00011 -0.00021 0.00022 0.00029 0.00019 0.00025 0.00031 0.00021 0.00028 0.00035 0.00025 0.00023 0.00042 -0.00033 -0.00014 -0.00053 -0.00062 -0.00001 -0.00010 -0.00001 0.00003 -0.00020 -0.00016 0.00005 -0.00003 -0.00001 -0.00012 -0.00026 -0.00014 0.00004 -0.00002 0.00006 0.00007 -0.00004 0.00001 -0.00006 0.00013 -0.00003 -0.00006 -0.00007 -0.00003 0.00000 0.00014 -0.00008 -0.00001 0.00016 -0.00002 -0.00008 0.00002 -0.00002 -0.00002 -0.00004 0.00002 -0.00005 -0.00004 0.00001 -0.00001 -0.00020 0.00008 -0.00003 -0.00011 0.00016 -0.00011 0.00003 -0.00002 -0.00004 0.00006 0.00010 -0.00003 -0.00017 -0.00004 -0.00002 0.00019 -0.00017 -0.00001 0.00009 0.00011 0.00003 -0.00005 0.00004 0.00013 0.00018 -0.00008 -0.00007 -0.00018 0.00001 -0.00017 0.00017 -0.00007 0.00007 0.00001 0.00022 0.00018 -0.00021 -0.00012 -0.00003 -0.00002 -0.00011 0.00014 -0.00004 0.00004 -0.00004 0.00000 0.00005 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00005 -0.00007 0.00013 -0.00018 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-0.00014 -0.00034 -0.00008 -0.00020 -0.00044 -0.00017 -0.00029 0.00210 0.00190 0.00193 0.00196 0.00177 0.00179 0.00205 0.00185 0.00187 0.00049 0.00008 0.00002 -0.00040 -0.00168 -0.00157 -0.00126 -0.00115 -0.00026 -0.00001 0.00015 0.00040 2.75158 2.84433 2.75838 1.88576 2.76259 1.88768 2.78443 1.86876 2.37152 2.61089 1.88193 2.38443 2.37914 2.83351 2.65667 2.69850 2.65570 2.68733 1.93859 2.93862 2.93822 2.08406 2.90504 2.08860 2.08623 2.89730 2.08367 2.09519 2.08879 2.60352 2.83077 2.76882 2.05917 1.90105 1.91880 1.84045 1.90841 1.92131 2.12556 2.05025 2.09510 2.23650 2.00779 2.03877 1.89688 1.96936 1.93990 1.77462 1.94395 1.93294 1.89604 1.88968 1.93835 1.81820 1.96818 1.94802 1.89511 1.87749 1.89660 2.01437 1.86647 1.91126 1.84993 1.90219 1.87026 2.00843 1.91045 1.91675 1.83160 1.94769 1.95469 1.89202 1.94049 1.89631 2.13942 2.05759 2.07498 2.15439 2.12900 1.99975 2.10693 2.11177 2.06351 2.11688 2.19530 1.97031 2.13407 1.96052 2.18719 -2.43368 -0.24243 1.82527 -0.14070 2.03035 -2.17961 2.47117 0.51679 -1.66669 0.65965 2.62402 -1.51461 -3.12011 -1.07460 1.05577 -0.02925 3.05814 -2.09369 2.08074 -0.05008 0.88014 -1.22862 2.92375 2.78958 -0.51416 -0.18003 2.79942 0.34621 -2.78621 -2.96009 0.19068 3.08286 -0.06775 -0.04062 3.09195 3.10934 -0.07005 -0.05063 3.05316 -0.65678 -2.66811 1.49974 1.42409 -0.58724 -2.70258 -2.79966 1.47220 -0.64314 2.54586 -1.61904 0.48761 0.51727 2.63556 -1.54097 -1.55007 0.56822 2.67487 -1.55296 2.62682 0.45874 0.46285 -1.64056 2.47455 2.59157 0.48816 -1.67992 2.97010 0.88691 -1.19644 -1.23857 2.96143 0.87808 0.92619 -1.15699 3.04284 0.02824 3.12162 -2.94966 0.14373 2.73400 -0.46375 -0.56359 2.52184 -3.09094 0.09047 0.09756 -3.00422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000040 0.005736 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.346887e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 18 18 13 14 11 27 12 28 15 31 17 20 32 19 20 13 16 17 17 19 30 12 13 21 14 22 23 15 24 25 26 18 20 19 29 1.4562 1.5052 1.4597 0.998 1.4621 0.999 1.4735 0.9889 1.2549 1.3815 0.9959 1.2618 1.259 1.4993 1.4059 1.428 1.4054 1.4221 1.0259 1.555 1.555 1.1028 1.5372 1.1052 1.104 1.5332 1.1026 1.1087 1.1054 1.3777 1.498 1.4652 1.0897 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 11 12 15 20 13 13 16 17 17 19 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 9 9 11 1 1 1 12 12 15 4 4 4 14 14 25 9 9 18 5 5 9 16 16 19 7 7 10 6 6 8 1 2 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 27 28 31 32 16 17 17 19 30 30 12 13 21 13 21 21 11 14 22 14 22 22 9 11 23 11 23 23 12 15 24 15 24 24 14 25 26 25 26 26 18 20 20 9 10 10 19 29 29 10 18 18 8 16 16 108.9175 109.9429 105.4366 109.3428 110.0895 121.7754 117.4732 120.0409 128.1466 115.036 116.81 108.6842 112.8419 111.1511 101.6758 111.3845 110.7378 108.6368 108.273 111.05 104.177 112.7713 111.6151 108.5868 107.5663 108.6627 115.412 106.9417 109.5147 105.9927 109.0003 107.1512 115.0737 109.4601 109.818 104.9302 111.5886 112.0099 108.4103 111.1829 108.6483 122.5873 117.8788 118.8891 123.4341 121.9893 114.5739 120.7141 120.9963 118.2348 121.2858 125.785 112.89 122.278 112.3325 125.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 14 13 13 13 27 27 27 28 28 28 31 31 31 32 32 16 16 16 17 17 17 13 13 17 17 13 13 16 16 19 19 30 30 17 17 30 30 2 2 2 13 13 13 21 21 21 2 2 2 12 12 12 21 21 21 3 3 3 11 11 11 22 22 22 1 1 1 12 12 12 24 24 24 9 9 20 20 9 9 18 18 16 16 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 20 20 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 9 11 23 12 15 24 12 13 21 11 14 22 14 25 26 8 16 1 11 23 1 11 23 18 20 18 20 5 10 5 10 5 9 5 9 7 18 7 18 3 14 22 3 14 22 3 14 22 1 9 23 1 9 23 1 9 23 1 15 24 1 15 24 1 15 24 4 25 26 4 25 26 4 25 26 19 29 19 29 6 8 6 8 7 10 7 -139.4332 -13.8884 104.5855 -8.0724 116.3255 -124.8895 141.6289 29.6505 -95.4453 37.8421 150.3963 -86.7324 -179.1332 -61.938 60.126 -1.6801 175.2084 -119.9349 119.2485 -2.8468 50.4039 -70.4126 167.492 159.8176 -29.4986 -10.2782 160.4056 19.8143 -159.6052 -169.6717 10.9088 176.6756 -3.8956 -2.2938 177.135 178.1592 -3.9926 -2.8869 174.9612 -37.6507 -152.8954 85.8998 81.58 -33.6647 -154.8695 -160.4358 84.3195 -36.8853 145.8785 -92.7527 27.9544 29.6468 151.0157 -88.2772 -88.8015 32.5674 153.2745 -88.9617 150.5067 26.2917 26.539 -93.9926 141.7924 148.5108 27.9792 -96.2358 170.0536 50.7072 -68.661 -71.0772 169.5764 50.2082 52.9494 -66.3971 174.2347 1.5896 178.8514 -169.0042 8.2576 156.7429 -26.4808 -32.2194 144.5569 -177.0829 5.1841 5.5812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.11559999999986 AuxInfo=1/0/N:18,15,16,14,19,12,11,13,20,17,10,9,4,7,3,2,6,8,5,1/CRV:1.3,3.3,5.3,9.3,10.3,14.1,18.1,19.1/rA:32OOOOO1OO1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s9s11;s1s12;s4s14;s9;s5s9s10;s16;s7s10s18;s6s8s16;s11;s12;s13;s14;s15;s15;s2;s3;s18;s10;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586045 0.000000 2.998313 2.727399 0.000000 3.640539 5.072253 4.003306 0.000000 2.500014 4.679351 5.111614 4.044688 0.000000 4.414985 4.213478 5.304410 7.806579 5.393863 0.000000 6.150262 6.679282 8.387711 8.482526 4.599914 5.268383 0.000000 4.851030 2.888126 5.003325 7.496283 5.550687 2.286757 5.416772 0.000000 2.337614 3.199856 4.334733 5.213676 2.341835 3.166653 4.076133 3.275289 0.000000 4.077838 5.275451 6.538993 6.222614 2.288806 4.800502 2.311151 4.969473 2.385813 0.000000 2.369663 1.412836 2.414295 3.878139 3.424793 4.403050 6.252271 3.646974 2.456201 4.471749 0.000000 2.368871 2.431725 1.427444 2.924710 3.976082 5.418479 7.541996 4.943367 3.609435 5.558470 1.514115 0.000000 1.436971 2.440349 2.921375 4.427568 2.837071 3.388341 5.510869 3.442421 1.435094 3.716144 1.519038 2.356835 0.000000 1.444416 3.625825 2.386355 2.389077 3.156168 5.587154 7.265973 5.639552 3.446344 5.093427 2.361492 1.522541 2.347863 0.000000 2.403215 4.510527 3.724294 1.416819 2.725955 6.647402 7.230375 6.561224 3.959100 4.944044 3.143928 2.543610 3.305452 1.522844 0.000000 3.590173 3.539315 5.160458 6.552794 3.583620 2.300592 3.544769 2.376966 1.400043 2.713180 3.331157 4.656468 2.458844 4.727364 5.340738 0.000000 2.718112 4.272862 5.209283 4.982563 1.233354 4.409435 3.612976 4.562936 1.420497 1.398904 3.267641 4.215583 2.476642 3.697476 3.666332 2.435601 0.000000 4.695558 4.702265 6.477491 7.511813 4.080825 3.040878 2.355281 3.142124 2.417091 2.407604 4.514187 5.880052 3.709545 5.863195 6.266736 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2.029829 3.240083 2.524796 4.254315 5.332344 3.438491 4.178385 4.722664 5.619375 2.902152 2.636695 3.887059 2.350091 4.922538 6.044086 5.103800 0.000000 3.686028 2.029688 0.998987 4.810913 5.412072 6.001128 8.679432 4.065742 4.545599 6.802357 2.409858 1.978166 3.168476 3.222730 4.522616 5.288391 5.480881 6.660055 7.418632 4.902467 3.372162 2.528520 2.950379 3.403229 5.361864 4.764192 2.688780 0.000000 5.468081 6.061255 7.482923 8.944892 5.207111 2.460362 2.720994 3.867487 3.428821 3.398605 5.801811 7.057679 4.673103 6.880162 7.529537 2.152156 3.957943 1.089676 2.201110 2.693948 5.912474 7.942751 4.587375 7.520042 7.474509 7.231956 5.301415 7.350538 0.000000 4.633506 6.275647 7.323594 6.730388 2.508250 5.981623 2.545767 5.946082 3.298910 1.025861 5.241878 6.195372 4.527494 5.621978 5.332728 3.752370 2.060984 3.338895 2.095430 5.223599 4.714086 6.687444 5.335006 6.509564 5.092755 4.698184 6.106517 7.537018 4.251507 0.000000 4.467347 6.177705 4.963815 0.988927 4.751604 9.544661 9.145164 8.206023 6.209395 6.896931 4.954517 3.933785 5.398380 3.263785 2.028381 7.587430 5.785675 8.453947 8.184638 8.353907 4.774491 3.478254 6.218014 3.483844 2.430635 2.423991 6.959883 5.743519 9.512483 6.894925 0.000000 5.829621 5.201369 6.488034 9.332078 6.754628 0.995888 6.015916 2.399633 4.414059 5.902227 5.629944 6.714279 4.752657 6.992421 8.173275 3.261106 5.683971 3.730257 5.195415 1.961031 6.223654 7.682187 3.980554 7.375922 8.396713 8.117317 4.271437 6.075338 3.346164 6.914159 10.138945 0.000000 0.5103735 0.2525573 0.1858343 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9246 LenP2D= 30244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.90D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1097.68022544611 -1096.74929609524 0.930929350874 -1097.46094692894 -0.711650833697 -1097.52526988804 -0.064322959102 -1098.18143656346 -0.656166675422 -1098.18516163263 -0.003725069174 -1098.20743318775 -0.022271555113 -1098.20875981460 -0.001326626848 -1098.20906805654 -0.000308241939 -1098.20910132900 -0.000033272466 -1098.20910296747 -0.000001638472 -1098.20932556383 -0.000222596358 -1098.20932553613 0.000000027700 -1098.20932578617 -0.000000250040 -1098.20932595024 -0.000000164067 -1098.20932597203 -0.000000021795 -1098.20932597485 -0.000000002814 -1098.20932597497 -0.000000000121 -1098.20932597499 -0.000000000020 -1098.20932597501 -0.000000000018 -1098.20932598 20 1.095352858719e+03 -6.056792867788e+03 2.122830042931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.79478131e-01 -2.46586939e-02 4.63775123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007801528 0.009426446 0.030120096 -0.010958951 0.021765008 -0.004396011 -0.021346858 0.023079862 -0.006713286 -0.039254461 0.014197763 -0.006426834 -0.014235390 -0.023784636 -0.004438956 0.004958205 0.004014442 0.027713125 0.042497848 -0.034332679 -0.008696107 -0.004055625 0.038795628 -0.041289974 0.035718023 -0.007600828 -0.000251540 -0.005596429 0.001484233 0.001710757 -0.003905510 -0.004404433 -0.013905732 -0.007791170 -0.000759341 0.000871948 -0.011836261 -0.008996463 0.009724030 -0.019161262 -0.025287304 -0.011828584 0.011098385 -0.007695502 -0.002801079 -0.012530411 -0.004414673 0.004228842 0.006881027 0.003536529 -0.001027140 0.013995209 -0.025938764 -0.005022016 -0.005842296 0.045839581 0.003601239 -0.011676036 -0.025243979 0.016534383 0.002030800 -0.012772470 0.000327609 -0.003808916 -0.001912220 0.000413521 0.008936236 0.011060174 -0.002547298 -0.004688844 0.001970080 0.001656468 0.008196885 -0.002534990 0.009107691 0.016344934 0.000698897 0.002113826 0.017650905 0.008206884 -0.009504646 0.007857936 0.005730420 0.014657901 0.003044816 0.000749275 -0.000326290 -0.003319982 -0.007879919 0.000406490 -0.007967151 -0.011342051 -0.006767676 0.000962816 0.014345034 0.002755242 0.045839581 0.015204756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1098.27375101752 -1098.27377855653 -0.000027539015 -1098.27377751749 0.000001039043 -1098.27377897260 -0.000001455113 -1098.27377906801 -0.000000095406 -1098.27377912043 -0.000000052420 -1098.27377912404 -0.000000003615 -1098.27377912432 -0.000000000281 -1098.27377912434 -0.000000000016 -1098.27377912433 0.000000000011 -1098.27377912 10 1.093611865538e+03 -5.965563203446e+03 2.078599651188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.868619 -18.829828 -18.785958 -18.780242 -18.775549 -18.775116 -18.762596 -18.751512 -14.102043 -14.080085 -10.104798 -10.078573 -10.047513 -10.027202 -10.020738 -9.972429 -9.963506 -9.956807 -9.956680 -9.942849 -1.080566 -1.020654 -0.998711 -0.985340 -0.974948 -0.947961 -0.930067 -0.925414 -0.915739 -0.879456 -0.781678 -0.713873 -0.709138 -0.694578 -0.649112 -0.626730 -0.605421 -0.576576 -0.554170 -0.536044 -0.533172 -0.520719 -0.491183 -0.481024 -0.472315 -0.464712 -0.461280 -0.449146 -0.443018 -0.427428 -0.419404 -0.417055 -0.405171 -0.401472 -0.396392 -0.385726 -0.382231 -0.380740 -0.358807 -0.343931 -0.340362 -0.333569 -0.325500 -0.303070 -0.289290 -0.287409 -0.279067 -0.272866 -0.269294 -0.253994 -0.242494 -0.239430 -0.226253 -0.221854 -0.214049 -0.151626 -0.074109 -0.065435 -0.008239 0.007550 0.024522 0.028659 0.039987 0.061260 0.066029 0.077345 0.092067 0.095375 0.098858 0.110395 0.116450 0.125500 0.131320 0.135548 0.139599 0.148212 0.150369 0.156512 0.170221 0.172674 0.179608 0.196421 0.199588 0.207782 0.214238 0.217386 0.221954 0.235899 0.242855 0.256546 0.259076 0.278345 0.284737 0.287286 0.289938 0.300871 0.306786 0.328829 0.333343 0.343834 0.349804 0.358646 0.362654 0.364946 0.370704 0.382214 0.398723 0.402079 0.407384 0.415970 0.418382 0.430545 0.438713 0.449532 0.456751 0.468055 0.488592 0.501027 0.509685 0.522425 0.531760 0.549873 0.557188 0.560983 0.576808 0.626534 0.636284 0.646527 0.653756 0.658522 0.672227 0.699503 0.705427 0.726033 0.741203 0.743385 0.760452 0.765741 0.773758 0.792518 0.802378 0.808275 0.824973 0.834556 0.844761 0.865452 0.869577 0.883147 0.887416 0.895144 0.920123 0.926858 0.939783 0.946379 0.960975 0.970749 0.985232 1.013575 1.024359 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85928 0.94738 0.92350 0.98702 1.21268 1.20182 0.22601 0.38236 0.39011 1.13228 0.85954 0.93715 0.91177 1.13114 1.01847 1.30597 0.36253 0.30347 0.51074 1.13234 0.85945 0.94428 0.92310 1.29348 0.96361 1.18281 0.49764 0.21908 0.43820 1.13236 0.85950 0.94356 0.91987 1.00335 1.10505 1.32632 0.30537 0.35394 0.51005 1.13250 0.85917 0.97163 0.86539 1.12270 1.21294 1.05084 0.29463 0.37310 0.35758 1.13235 0.85938 0.95571 0.88819 1.17987 1.06931 1.20115 0.40007 0.27167 0.42994 1.13255 0.85912 0.97895 0.85841 1.09810 1.22311 1.04343 0.28277 0.36882 0.37471 1.13250 0.85920 0.96950 0.87355 1.09166 1.22054 1.07221 0.33527 0.36276 0.34415 1.15919 0.83098 0.82103 0.74146 0.96275 0.99381 1.12684 0.08658 0.13018 0.37443 1.15921 0.83104 0.83332 0.73276 0.97995 1.01395 1.12085 0.05902 0.25516 0.40933 1.17442 0.81404 0.74199 0.56470 0.88635 0.76800 0.90134 0.06198 0.13769 0.16802 1.17442 0.81405 0.74424 0.56018 0.89778 0.78026 0.87989 0.14884 -0.01040 0.12532 1.17450 0.81397 0.75157 0.59635 0.76749 0.87093 0.87893 0.00635 0.13630 0.09688 1.17449 0.81389 0.75406 0.55017 0.71091 0.90747 0.91990 0.03754 0.01608 0.14699 1.17440 0.81421 0.74694 0.61944 0.71105 0.91116 0.96684 0.03189 0.15611 0.25180 1.17436 0.81407 0.76855 0.30199 0.88814 0.87905 0.81590 -0.13478 -0.05075 0.19526 1.17445 0.81434 0.79332 0.14234 0.86052 0.83890 0.80229 0.03678 0.17507 0.12947 1.17433 0.81404 0.75274 0.58629 0.94517 0.89887 0.78789 0.12311 0.06208 0.21412 1.17452 0.81411 0.79387 0.22075 0.82704 0.90434 0.76607 0.05695 0.12801 0.15937 1.17460 0.81392 0.80761 0.23572 0.77298 0.91546 0.76030 0.11591 0.14076 0.10726 0.51290 0.20228 0.51356 0.23102 0.51450 0.23942 0.51121 0.21356 0.51396 0.27274 0.51303 0.24319 0.46356 0.15060 0.47084 0.16579 0.50285 0.20288 0.48010 0.15034 0.48875 0.15900 0.46649 0.12800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.262567 -0.473068 -0.453990 -0.459366 -0.240465 -0.387634 -0.219973 -0.261333 -0.227256 -0.394589 -0.218526 -0.114578 -0.093281 -0.031485 -0.383834 0.348212 0.232505 -0.358626 0.154969 0.155472 0.284819 0.255421 0.246072 0.275233 0.213295 0.243777 0.385835 0.363373 0.294267 0.369564 0.352250 0.405505 0.00000 1.11871992e+00 5.58907852e-01 -2.14559863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8435 1.4206 -0.5454 3.2251 -134.8711 -101.3739 -119.8681 27.5628 3.2693 7.5193 -16.1667 17.3304 -1.1637 27.5628 3.2693 7.5193 -0.9415 21.1053 -1.3886 2.4541 30.2212 -29.7320 10.2934 -0.1103 15.0034 13.8617 -5202.9242 -1702.5270 -461.4278 518.9423 -37.5764 260.3441 79.9635 -133.4438 -19.7851 -944.5320 -826.1250 -415.0368 63.2267 5.0485 7.3762 0 -1098.2737791 4.373E-9 7.417E-5 -12.0195769,12.8847574,-0.8651805,20.4922421,2.4306289,5.5903964 C01 [X(C10H12N2O8)] 1.1187199 0.5589079 -0.2145599 @ 0.000130115 -0.000005176 -0.000048832 0.000076509 -0.000019962 0.000051482 0.000139506 -0.000008004 -0.000113239 -0.000017454 -0.000013650 -0.000105216 -0.000070861 -0.000066590 -0.000068651 0.000002195 0.000070366 0.000002294 -0.000011676 0.000021412 -0.000012219 0.000111881 -0.000038042 0.000025486 0.000250607 -0.000098038 -0.000042740 -0.000056288 0.000005825 0.000026662 0.000097654 0.000058697 -0.000079012 -0.000105496 0.000101421 0.000008635 -0.000327539 0.000067987 0.000242199 -0.000079933 0.000058804 0.000047250 0.000045140 0.000001355 0.000054677 -0.000069821 0.000091271 -0.000070742 0.000103903 0.000064577 0.000108794 0.000000321 -0.000069468 0.000040838 0.000029326 0.000011323 -0.000001609 -0.000068019 0.000007622 -0.000070264 0.000008917 0.000004456 -0.000020922 0.000001953 -0.000048158 -0.000000992 -0.000016891 -0.000036022 -0.000068900 0.000016605 -0.000014579 -0.000004261 0.000005272 0.000010550 -0.000011409 -0.000007456 0.000007226 0.000011879 -0.000128056 -0.000044549 -0.000019505 -0.000057027 -0.000074905 0.000079036 0.000001155 0.000015518 -0.000023910 -0.000001991 0.000001356 -0.000005725 0.000007919 -0.000013388 0.000071513 -0.000010469 -0.000049238 -0.000002599 276.11559999999986 AuxInfo=1/0/N:18,15,16,14,19,12,11,13,20,17,10,9,4,7,3,2,6,8,5,1/CRV:1.3,3.3,5.3,9.3,10.3,14.1,18.1,19.1/rA:32OOOOO1OO1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s9s11;s1s12;s4s14;s9;s5s9s10;s16;s7s10s18;s6s8s16;s11;s12;s13;s14;s15;s15;s2;s3;s18;s10;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000092751 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.11559999999986 0 1 AuxInfo=1/0/N:18,15,16,14,19,12,11,13,20,17,10,9,4,7,3,2,6,8,5,1/CRV:1.3,3.3,5.3,9.3,10.3,14.1,18.1,19.1/rA:32OOOOO1OO1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s9s11;s1s12;s4s14;s9;s5s9s10;s16;s7s10s18;s6s8s16;s11;s12;s13;s14;s15;s15;s2;s3;s18;s10;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21702.inp" -scrdir="/scratch/" chk=000092751-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092751 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 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| 0.000435 0.000097 0.022227 0.008002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.520128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.0778459485 224 528 224 75 75 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.11559999999986 AuxInfo=1/0/N:18,15,16,14,19,12,11,13,20,17,10,9,4,7,3,2,6,8,5,1/CRV:1.3,3.3,5.3,9.3,10.3,14.1,18.1,19.1/rA:32OOOOO1OO1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s9s11;s1s12;s4s14;s9;s5s9s10;s16;s7s10s18;s6s8s16;s11;s12;s13;s14;s15;s15;s2;s3;s18;s10;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658936 0.000000 3.123791 2.645167 0.000000 3.717261 5.383816 3.997665 0.000000 2.898750 4.351515 5.136388 4.468962 0.000000 5.192308 5.040871 6.298892 8.783612 5.971284 0.000000 5.952196 7.341620 8.602856 8.837203 4.666909 5.075869 0.000000 4.311940 2.840162 4.571395 7.406391 5.068020 2.313353 5.958146 0.000000 2.400020 3.385793 4.493218 5.599305 2.364065 3.644133 4.143267 2.937076 0.000000 4.018282 5.524732 6.647725 6.587581 2.327764 4.973515 2.340557 4.962730 2.383996 0.000000 2.430031 1.459658 2.451235 4.195077 3.092931 5.223747 6.633263 3.397952 2.582003 4.582184 0.000000 2.429741 2.450036 1.462065 3.042257 3.850213 6.345752 7.774307 4.619432 3.751804 5.638888 1.554952 0.000000 1.456155 2.512105 3.013525 4.632353 2.854376 4.182969 5.590929 2.951253 1.499312 3.728597 1.554962 2.411311 0.000000 1.505230 3.682047 2.431038 2.384511 3.440610 6.463988 7.270926 5.201839 3.603866 5.155327 2.439601 1.537188 2.409840 0.000000 2.473695 4.708156 3.769655 1.473460 3.129888 7.544118 7.373219 6.347320 4.241176 5.144504 3.329623 2.590606 3.450108 1.533206 0.000000 3.505707 4.061749 5.380159 6.949639 3.613353 2.392798 3.649831 2.451400 1.405861 2.727263 3.673066 4.907686 2.538563 4.829570 5.594526 0.000000 2.856079 4.284628 5.305858 5.380807 1.254926 4.844581 3.666349 4.266804 1.428009 1.405363 3.219856 4.245293 2.502519 3.865544 3.960778 2.454733 0.000000 4.535051 5.366605 6.718771 7.913980 4.123561 2.776379 2.429207 3.590229 2.441499 2.406284 4.923669 6.158662 3.791825 5.924387 6.487768 1.377723 2.871787 0.000000 4.799415 6.098327 7.356072 7.800123 3.668046 4.238246 1.261784 4.830935 2.884436 1.422116 5.388122 6.548349 4.342834 6.119740 6.337599 2.471238 2.542916 1.465206 0.000000 4.161801 3.753776 5.209464 7.602876 4.809340 1.381544 4.900903 1.259031 2.487971 4.203535 3.887169 5.106537 2.970860 5.339875 6.385506 1.498007 3.784835 2.477154 3.830415 0.000000 2.935825 2.123331 3.395907 4.189451 2.466801 5.739270 6.370888 3.980980 2.691778 4.203532 1.102831 2.210128 2.201949 2.901423 3.286615 3.893769 2.861973 4.967054 5.182184 4.368087 0.000000 3.354142 2.958576 2.126033 2.692625 4.213055 7.329927 8.483864 5.478511 4.578577 6.251130 2.229307 1.105239 3.383124 2.199134 2.682023 5.802155 4.850494 7.010414 7.283092 6.043277 2.471145 0.000000 2.090011 2.573218 2.936841 5.372112 3.921100 3.545156 5.989608 2.365868 2.105115 4.439116 2.187172 2.883932 1.104029 3.024902 4.308074 2.565716 3.388609 3.898915 4.759556 2.470501 3.069144 3.945157 0.000000 2.111969 4.364000 2.450260 2.559722 4.468393 6.904868 8.024813 5.766088 4.431168 6.026868 3.322621 2.169819 3.157430 1.102639 2.170911 5.523427 4.808363 6.625521 6.896842 5.904234 3.936779 2.777147 3.478337 0.000000 2.620894 5.538908 4.562122 2.145365 3.292569 7.688499 7.084121 6.802867 4.435629 4.993853 4.117719 3.514485 3.853043 2.157260 1.108743 5.709984 4.017489 6.440995 6.153899 6.645541 4.089820 3.757815 4.677001 2.530579 0.000000 2.808866 4.500259 4.192907 2.147956 2.367612 7.459831 6.907464 6.183398 3.938593 4.596634 3.105311 2.800251 3.420788 2.190288 1.105373 5.340469 3.415637 6.159369 5.892024 6.228861 2.705538 2.752159 4.432334 3.096069 1.798592 0.000000 3.883138 0.997953 3.327042 6.166512 4.521021 4.155130 6.841091 1.890371 3.091469 5.263391 2.029829 3.240082 2.524796 4.254316 5.332344 3.438492 4.178386 4.722664 5.619375 2.902153 2.636695 3.887060 2.350091 4.922538 6.044086 5.103800 0.000000 3.686028 2.029688 0.998988 4.810913 5.412073 6.001129 8.679433 4.065742 4.545599 6.802358 2.409858 1.978166 3.168476 3.222731 4.522616 5.288391 5.480882 6.660055 7.418632 4.902468 3.372162 2.528520 2.950379 3.403230 5.361864 4.764192 2.688780 0.000000 5.468082 6.061255 7.482924 8.944892 5.207112 2.460362 2.720995 3.867487 3.428822 3.398606 5.801812 7.057679 4.673103 6.880163 7.529538 2.152156 3.957944 1.089678 2.201110 2.693948 5.912475 7.942752 4.587375 7.520042 7.474509 7.231956 5.301415 7.350538 0.000000 4.633506 6.275648 7.323594 6.730388 2.508250 5.981624 2.545768 5.946082 3.298911 1.025861 5.241878 6.195372 4.527494 5.621978 5.332728 3.752370 2.060984 3.338895 2.095430 5.223599 4.714087 6.687444 5.335006 6.509564 5.092755 4.698184 6.106518 7.537018 4.251508 0.000000 4.467347 6.177705 4.963815 0.988928 4.751604 9.544662 9.145164 8.206023 6.209395 6.896931 4.954517 3.933786 5.398381 3.263785 2.028381 7.587430 5.785675 8.453947 8.184638 8.353907 4.774491 3.478254 6.218015 3.483845 2.430636 2.423991 6.959883 5.743519 9.512484 6.894925 0.000000 5.829622 5.201369 6.488035 9.332078 6.754629 0.995889 6.015916 2.399633 4.414060 5.902228 5.629944 6.714279 4.752657 6.992422 8.173276 3.261106 5.683971 3.730258 5.195415 1.961031 6.223654 7.682187 3.980554 7.375922 8.396714 8.117317 4.271437 6.075338 3.346164 6.914160 10.138946 0.000000 C10H12N2O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.11559999999986 AuxInfo=1/0/N:18,15,16,14,19,12,11,13,20,17,10,9,4,7,3,2,6,8,5,1/CRV:1.3,3.3,5.3,9.3,10.3,14.1,18.1,19.1/rA:32OOOOO1OO1O1NNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s9s11;s1s12;s4s14;s9;s5s9s10;s16;s7s10s18;s6s8s16;s11;s12;s13;s14;s15;s15;s2;s3;s18;s10;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5103734 0.2525573 0.1858343 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= 10440 NPrTT= 54412 LenC2= 9246 LenP2D= 30244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.90D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1097.77495679942 -1097.75897215902 0.015984640394 -1097.63974182565 0.119230333369 -1095.83101373526 1.808728090396 -1095.83084370529 0.000170029965 -1095.38219830976 0.448645395529 -1096.09781257152 -0.715614261753 -1077.78401887088 18.313793700636 -1094.70947958749 -16.925460716608 -1098.11915862111 -3.409679033625 -1097.96602023007 0.153138391045 -1098.11416421431 -0.148143984238 -1098.24967707052 -0.135512856213 -1098.27040995601 -0.020732885494 -1098.27344850909 -0.003038553075 -1098.27366937227 -0.000220863186 -1098.27373009544 -0.000060723161 -1098.27374144296 -0.000011347521 -1098.27374218835 -0.000000745395 -1098.27374226250 -0.000000074145 -1098.27374228945 -0.000000026950 -1098.27374230097 -0.000000011527 -1098.27374230273 -0.000000001757 -1098.27374230298 -0.000000000245 -1098.27374230301 -0.000000000032 -1098.27374230 25 1.093612094418e+03 -5.965563376065e+03 2.078599693396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237415. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.13D-14 1.01D-09 XBig12= 5.34D+02 1.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.13D-14 1.01D-09 XBig12= 2.98D+02 3.53D+00. 96 vectors produced by pass 2 Test12= 1.13D-14 1.01D-09 XBig12= 1.31D+00 9.87D-02. 96 vectors produced by pass 3 Test12= 1.13D-14 1.01D-09 XBig12= 8.84D-04 2.93D-03. 86 vectors produced by pass 4 Test12= 1.13D-14 1.01D-09 XBig12= 2.58D-07 4.54D-05. 15 vectors produced by pass 5 Test12= 1.13D-14 1.01D-09 XBig12= 2.07D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.01D-09 XBig12= 3.47D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.436 9.898 164.386 11.915 -4.165 89.654 406.390 64.082 307.908 47.632 -3.164 162.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2685.600S 2017-06-19T20:05:15.000+02:00 -18.86862 -18.82983 -18.78595 -18.78025 -18.77555 -18.77512 -18.76260 -18.75149 -14.10204 -14.08008 -10.10480 -10.07858 -10.04751 -10.02720 -10.02074 -9.97242 -9.96350 -9.95680 -9.95667 -9.94285 -1.08057 -1.02066 -0.99871 -0.98534 -0.97495 -0.94796 -0.93007 -0.92541 -0.91573 -0.87946 -0.78168 -0.71387 -0.70914 -0.69458 -0.64911 -0.62673 -0.60542 -0.57657 -0.55417 -0.53604 -0.53317 -0.52072 -0.49118 -0.48102 -0.47231 -0.46471 -0.46128 -0.44914 -0.44302 -0.42743 -0.41940 -0.41706 -0.40517 -0.40147 -0.39639 -0.38573 -0.38224 -0.38074 -0.35881 -0.34393 -0.34036 -0.33357 -0.32550 -0.30307 -0.28929 -0.28741 -0.27906 -0.27287 -0.26930 -0.25400 -0.24250 -0.23943 -0.22625 -0.22185 -0.21404 -0.15163 -0.07411 -0.06544 -0.00824 0.00755 0.02453 0.02866 0.04001 0.06126 0.06605 0.07734 0.09206 0.09538 0.09886 0.11039 0.11645 0.12551 0.13132 0.13555 0.13960 0.14821 0.15037 0.15651 0.17021 0.17267 0.17961 0.19640 0.19960 0.20779 0.21424 0.21737 0.22196 0.23591 0.24286 0.25654 0.25909 0.27835 0.28477 0.28729 0.28994 0.30085 0.30678 0.32885 0.33336 0.34388 0.34983 0.35864 0.36267 0.36496 0.37070 0.38221 0.39871 0.40208 0.40740 0.41597 0.41840 0.43058 0.43869 0.44956 0.45673 0.46805 0.48864 0.50103 0.50968 0.52241 0.53178 0.54986 0.55720 0.56099 0.57682 0.62653 0.63628 0.64652 0.65376 0.65853 0.67223 0.69949 0.70543 0.72603 0.74119 0.74339 0.76044 0.76574 0.77378 0.79255 0.80239 0.80828 0.82498 0.83455 0.84477 0.86544 0.86958 0.88315 0.88741 0.89514 0.92013 0.92688 0.93979 0.94638 0.96097 0.97073 0.98520 1.01358 1.02435 1.03302 1.04496 1.05853 1.07648 1.10151 1.12198 1.15111 1.15917 1.20534 1.22770 1.23532 1.28360 1.29457 1.33295 1.34916 1.41187 1.50329 1.53814 1.63776 1.66644 1.67209 1.70207 1.72313 1.79558 1.81642 22.23832 22.37465 22.41652 22.43235 22.49321 22.50605 22.55731 22.61021 22.64439 22.65221 31.42266 31.48484 41.39313 41.47563 41.48698 41.51879 41.52642 41.52922 41.55541 41.57243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.262696 -0.473088 -0.454024 -0.459359 -0.240444 -0.387644 -0.219965 -0.261328 -0.227070 -0.394525 -0.218384 -0.114615 -0.093050 -0.031490 -0.383797 0.348071 0.232322 -0.358423 0.154875 0.155480 0.284750 0.255388 0.246002 0.275232 0.213283 0.243755 0.385844 0.363363 0.294206 0.369570 0.352254 0.405507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O O O N N C C C C C C C C C C -0.262696 -0.087244 -0.090660 -0.107104 -0.240444 0.017863 -0.219965 -0.261328 -0.227070 -0.024955 0.066366 0.140773 0.152951 0.243742 0.073240 0.348071 0.232322 -0.064216 0.154875 0.155480 0.00000 -1.13310581e+00 4.85370633e-01 3.01055530e-01 2.04435979e+02 9.89796443e+00 1.64385525e+02 1.19145954e+01 -4.16454877e+00 8.96541105e+01 -10.7574 -4.9610 -1.5764 -0.0010 -0.0010 -0.0008 40.5076 54.6665 60.8497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4437 54.6429 60.8393 80.7272 85.1263 103.6316 131.3853 160.3494 167.5279 170.9376 188.4742 200.1941 232.0844 246.2367 261.9063 289.1494 316.1933 349.7826 363.2747 387.1464 394.9053 441.3731 458.0870 483.5966 505.8909 516.5369 545.3016 560.1364 582.3839 622.1626 638.5292 649.3708 652.1274 677.2716 700.9448 722.2930 740.5980 777.9834 815.7146 847.8218 866.4365 886.8018 907.7328 930.2605 968.0796 975.9705 993.7485 1016.7254 1024.9378 1043.5488 1070.5643 1082.9633 1092.1862 1136.6166 1147.4954 1183.2796 1185.3676 1210.0214 1223.3278 1250.0701 1267.3164 1282.1357 1305.0761 1308.1849 1314.0816 1327.1427 1340.7216 1365.1630 1367.0800 1385.3623 1390.5621 1412.8958 1424.0089 1487.0894 1574.2521 1616.4029 1643.1335 1660.1551 2980.0711 3028.0919 3043.2647 3051.1107 3065.3290 3077.4765 3222.9197 3425.9754 3442.2271 3517.8368 3519.9970 3586.1809 8.4768 7.5677 8.0179 5.9011 5.2228 6.9219 6.9702 7.4439 7.8919 6.4633 7.4115 2.7993 1.4061 4.3327 6.5698 4.5260 8.8030 8.2909 5.6623 7.1894 8.5016 3.5411 4.1475 1.5167 4.1121 3.5754 3.6868 4.1468 1.5834 1.6449 2.9991 4.7984 3.8476 2.8438 3.5278 5.2578 7.6351 1.8467 4.1871 3.5536 1.5933 3.6989 3.3376 3.7620 4.3823 6.7774 5.5251 3.1622 3.1240 4.5960 2.4039 2.2113 2.1579 4.0562 2.6038 1.2214 1.1459 2.8685 1.3342 1.2873 1.2117 1.2199 1.2347 2.3471 1.5596 1.6960 1.3979 1.5131 1.5908 1.5459 1.4968 1.5426 4.6531 1.0814 9.2246 8.7613 9.2227 6.1276 1.0594 1.0865 1.0851 1.1005 1.0865 1.0902 1.0941 1.0672 1.0643 1.0770 1.0645 1.0668 0.0082 0.0133 0.0175 0.0227 0.0223 0.0438 0.0709 0.1128 0.1305 0.1113 0.1551 0.0661 0.0446 0.1548 0.2655 0.2230 0.5185 0.5977 0.4403 0.6349 0.7812 0.4064 0.5128 0.2090 0.6201 0.5621 0.6459 0.7666 0.3164 0.3751 0.7205 1.1922 0.9641 0.7686 1.0212 1.6161 2.4674 0.6586 1.6415 1.5050 0.7047 1.7139 1.6203 1.9181 2.4197 3.8035 3.2147 1.9260 1.9336 2.9489 1.6232 1.5280 1.5166 3.0874 2.0201 1.0076 0.9487 2.4745 1.1764 1.1852 1.1466 1.1815 1.2390 2.3666 1.5868 1.7600 1.4805 1.6615 1.7516 1.7480 1.7053 1.8143 5.5592 1.4089 13.4693 13.4871 14.6708 9.9503 5.5434 5.8698 5.9209 6.0363 6.0151 6.0832 6.6960 7.3803 7.4299 7.8524 7.7710 8.0837 3.1696 3.0454 2.7737 5.3641 3.5215 0.2855 1.1334 15.1448 3.0837 3.9779 3.3814 28.1902 92.6739 36.9032 21.6043 23.8891 1.7348 16.5803 10.3187 13.0743 1.6482 12.5631 25.0201 127.9671 7.2552 1.0189 29.2924 66.0384 102.6610 116.6493 56.6427 18.0127 49.0404 5.1329 1.8789 11.5033 40.5863 113.0276 14.5451 49.9732 39.9011 10.7311 29.4231 40.9550 31.4097 135.4640 120.1537 16.7767 78.9453 35.6941 9.1187 236.4027 117.1250 37.3425 14.6553 8.4191 22.8000 69.6706 11.2547 37.6026 5.0558 7.6623 28.8899 74.8721 87.9752 101.1112 10.7629 22.0754 17.6065 12.4663 109.3113 12.9915 47.1231 6.8539 24.0556 350.1952 193.5063 691.8286 36.2217 23.3534 5.9480 17.0439 20.0208 24.6249 10.0499 281.2129 20.2950 74.5569 74.0733 6.7947 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.04 -0.04 -0.10 -0.15 0.16 -0.02 0.05 0.21 0.08 0.10 -0.09 0.01 -0.08 -0.16 0.12 -0.04 -0.25 -0.12 0.09 0.34 0.01 0.00 -0.11 0.00 -0.04 -0.07 -0.05 0.01 0.06 -0.04 -0.10 0.05 -0.02 -0.01 0.09 0.01 -0.02 -0.01 0.04 0.08 -0.01 0.08 0.05 -0.13 0.01 -0.02 -0.05 -0.01 -0.04 -0.07 -0.02 0.03 0.05 -0.07 0.05 0.17 0.04 -0.01 -0.13 -0.05 -0.16 -0.01 -0.04 -0.06 0.09 0.03 0.01 0.05 0.05 0.18 0.03 0.13 0.11 -0.21 0.07 -0.05 -0.17 -0.08 -0.12 0.06 -0.05 -0.01 0.27 -0.01 0.05 0.06 -0.07 0.02 0.09 0.11 0.09 -0.17 0.12 -0.03 -0.30 0.01 -0.10 -0.02 -0.01 -0.10 0.02 -0.22 0.06 -0.24 0.07 0.20 0.33 -0.05 -0.12 -0.09 0.10 0.06 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