Gaussian 09 GINC-KIMIK2133 CBGUSER 000092257 EM64L-G09RevD.01 20-Jun-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 180.07129999999995 0 1 AuxInfo=1/0/N:13,12,9,7,8,10,11,6,2,3,4,5,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s1s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s2;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6537.inp" -scrdir="/scratch/" chk=000092257.chk nprocshared=8 mem=31GB #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 000092257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 9 11 7 21 8 22 10 23 11 13 12 24 8 9 14 10 15 12 16 11 17 18 19 20 25 26 27 1.43 1.4318 1.4252 0.9719 1.4251 0.972 1.4286 0.9721 1.4235 1.4204 1.4158 0.9724 1.5297 1.5339 1.0972 1.5297 1.0963 1.526 1.0979 1.5279 1.0963 1.097 1.0952 1.0935 1.0945 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 10 11 12 2 2 2 8 8 9 3 3 3 7 7 10 1 1 1 7 7 12 4 4 4 8 8 11 1 1 1 5 5 10 6 6 6 9 9 19 5 5 5 25 25 26 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 21 22 23 13 24 8 9 14 9 14 14 7 10 15 10 15 15 7 12 16 12 16 16 8 11 17 11 17 17 5 10 18 10 18 18 9 19 20 19 20 20 25 26 27 26 27 27 114.0945 107.8412 108.2321 107.467 111.4527 107.1869 109.5667 108.869 107.7454 110.0829 109.4953 111.0372 110.4121 108.7903 106.6953 110.7922 109.8334 110.2291 111.1865 107.3284 108.7664 111.5046 110.3572 107.558 109.9538 107.6599 107.528 111.0393 109.873 110.6975 112.4304 110.6527 106.5086 109.7427 108.6522 108.7232 108.5442 107.7381 108.3469 110.8292 111.9093 109.348 110.8049 111.5088 108.0153 110.1965 108.2547 107.9351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 21 21 21 22 22 22 23 23 23 13 13 13 11 11 11 24 24 24 2 2 2 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 3 3 3 7 7 7 15 15 15 1 1 1 7 7 7 16 16 16 4 4 4 8 8 8 17 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 11 11 11 7 7 7 8 8 8 10 10 10 11 11 11 13 13 13 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 7 12 16 5 10 18 8 9 14 7 10 15 8 11 17 1 10 18 25 26 27 9 19 20 3 10 15 3 10 15 3 10 15 1 12 16 1 12 16 1 12 16 4 11 17 4 11 17 4 11 17 6 19 20 6 19 20 6 19 20 1 5 18 1 5 18 1 5 18 59.3266 -178.4802 -62.3911 64.3771 -58.7251 -176.7271 165.0768 -74.4859 46.0238 -50.955 70.8279 -170.2669 67.2367 -171.6713 -52.3619 56.3892 -180.0 -61.2431 56.4865 -66.6547 174.9068 -179.5589 -59.4874 58.7125 -67.8055 171.6018 49.5869 172.4987 51.906 -70.1089 50.162 -70.4308 167.5544 -174.7883 65.4724 -54.0021 -54.6697 -174.4091 66.1165 66.7516 -52.9878 -172.4623 -54.6467 -173.6882 63.5127 66.9046 -52.137 -174.936 -171.3124 69.6461 -53.153 57.5282 -60.6 177.0509 179.5231 61.395 -60.9541 -59.3566 -177.4847 60.1662 -66.2076 169.1462 50.4332 54.2023 -70.4439 170.843 176.5241 51.8779 -66.8352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5404 LenP2D= 18545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.73D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00295 0.00529 0.00607 0.00937 0.01232 0.01294 0.01386 0.01434 0.01567 0.02925 0.03370 0.04274 0.04713 0.04855 0.05375 0.05440 0.05537 0.05751 0.05925 0.06046 0.06653 0.06927 0.07196 0.07650 0.08018 0.09113 0.10084 0.10587 0.10705 0.11137 0.11579 0.13343 0.13943 0.14915 0.15875 0.16023 0.16060 0.16129 0.16527 0.16887 0.17218 0.18068 0.18465 0.20236 0.20463 0.23104 0.24438 0.27216 0.28761 0.29475 0.29700 0.32184 0.33706 0.33929 0.33991 0.34060 0.34139 0.34275 0.34344 0.34391 0.34425 0.34999 0.35787 0.36213 0.39490 0.40878 0.42043 0.42664 0.44284 0.44983 0.50000 0.52952 0.52976 0.53651 RFO step: Lambda=-8.83871659D-08. 1 2 0.00086918 0.00000071 0.00000070 0.00000025 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 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 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 2.80472 2.76302 2.79255 1.86865 2.77679 1.87465 2.76522 1.88013 2.74622 2.78497 2.77662 1.86903 2.90405 2.92267 2.09802 2.90791 2.09477 2.87865 2.09557 2.90939 2.09349 2.09195 2.09590 2.10329 2.09584 2.08862 2.07967 1.98277 1.92220 1.86639 1.84300 1.97095 1.91621 1.81551 1.98436 1.93940 1.89850 1.91342 1.90960 1.92789 1.85043 1.93378 1.95025 1.88807 1.91387 1.87380 1.84767 1.92395 2.00726 1.90957 1.90007 1.92420 1.87858 1.93147 1.93475 1.90203 1.89269 1.95320 1.97687 1.80554 1.84389 1.95716 1.93044 1.86807 1.95343 1.91503 1.89813 1.92186 1.90698 1.93023 1.93547 1.84310 1.90989 1.91677 1.92767 1.07830 -3.05257 -1.00037 1.11749 -0.96468 -3.05530 2.91396 -1.30699 0.85652 0.85773 2.97358 -1.23424 0.77978 2.89204 -1.32574 1.04532 -3.07895 -0.97471 1.05554 -1.06656 3.12818 -2.76706 -0.68902 1.43104 -1.09337 3.13434 1.02590 3.06937 1.01389 -1.09455 0.98192 -1.07355 3.10120 -3.09592 1.13638 -1.00803 -1.08212 -3.13300 1.00577 1.00770 -1.04318 3.09559 -0.89199 -2.97035 1.23110 1.20939 -0.86897 -2.95071 -2.98044 1.22438 -0.85735 1.43134 -0.68210 -2.77116 -2.78625 1.38349 -0.70557 -0.63677 -2.75021 1.44391 -1.27822 2.86106 0.73946 0.82741 -1.31649 2.84509 2.91476 0.77086 -1.35075 0.00007 0.00007 0.00004 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00007 -0.00004 0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00027 0.00024 0.00006 0.00003 -0.00029 0.00002 -0.00004 -0.00004 -0.00025 -0.00035 0.00008 0.00005 0.00000 -0.00022 0.00005 0.00008 0.00004 0.00011 -0.00004 -0.00005 0.00001 0.00005 0.00002 0.00003 0.00004 0.00008 0.00002 -0.00003 0.00004 -0.00002 0.00006 0.00016 0.00007 0.00002 -0.00041 0.00012 0.00020 -0.00001 0.00008 0.00003 0.00000 0.00006 0.00010 -0.00027 0.00009 0.00023 -0.00020 -0.00015 0.00003 0.00013 -0.00006 -0.00005 0.00009 0.00004 -0.00008 0.00000 -0.00001 -0.00004 0.00004 -0.00024 -0.00001 0.00016 0.00010 -0.00011 -0.00007 0.00005 -0.00007 0.00021 0.00000 0.00008 0.00002 0.00016 0.00005 -0.00009 -0.00021 -0.00047 -0.00042 -0.00068 0.00004 0.00006 0.00007 -0.00176 -0.00171 -0.00182 0.00081 0.00095 0.00110 0.00002 -0.00004 0.00002 0.00049 0.00050 0.00071 0.00034 0.00021 0.00036 -0.00065 -0.00085 -0.00087 -0.00055 -0.00063 -0.00063 -0.00018 -0.00026 -0.00026 -0.00039 -0.00048 -0.00048 0.00060 0.00068 0.00063 0.00052 0.00059 0.00055 0.00068 0.00075 0.00071 -0.00014 -0.00018 -0.00012 -0.00004 -0.00008 -0.00002 -0.00026 -0.00029 -0.00024 0.00046 0.00065 0.00057 0.00064 0.00082 0.00074 0.00078 0.00096 0.00088 0.00030 0.00033 0.00009 0.00026 0.00029 0.00004 0.00020 0.00023 -0.00001 0.00009 0.00009 0.00012 -0.00001 0.00011 -0.00006 0.00005 -0.00001 -0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00015 -0.00001 -0.00007 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00007 -0.00008 0.00002 0.00006 -0.00001 -0.00015 -0.00003 -0.00014 -0.00013 0.00012 -0.00001 0.00019 0.00007 -0.00005 0.00009 -0.00009 0.00011 -0.00013 0.00005 -0.00006 0.00008 -0.00006 -0.00013 0.00012 -0.00002 0.00000 0.00005 0.00002 -0.00003 -0.00003 -0.00009 0.00001 -0.00002 0.00004 0.00002 0.00004 0.00000 0.00007 0.00001 0.00000 -0.00013 0.00005 0.00002 0.00002 -0.00003 -0.00008 0.00001 0.00007 -0.00021 -0.00028 -0.00013 0.00000 0.00000 -0.00004 -0.00112 -0.00106 -0.00102 0.00036 0.00026 0.00012 0.00076 0.00078 0.00078 -0.00040 -0.00041 -0.00033 0.00022 0.00030 0.00023 -0.00164 -0.00161 -0.00149 -0.00022 -0.00013 0.00001 -0.00009 -0.00001 0.00013 -0.00039 -0.00030 -0.00016 0.00017 0.00024 0.00022 0.00013 0.00020 0.00018 0.00029 0.00037 0.00035 -0.00013 -0.00014 -0.00010 -0.00014 -0.00014 -0.00010 -0.00015 -0.00015 -0.00011 0.00021 0.00013 0.00016 0.00020 0.00012 0.00014 0.00009 0.00001 0.00003 0.00025 0.00032 0.00025 0.00024 0.00032 0.00025 0.00020 0.00027 0.00021 0.00036 0.00033 0.00018 0.00001 -0.00018 -0.00004 0.00001 -0.00005 -0.00031 -0.00032 0.00009 0.00003 0.00001 -0.00023 0.00000 -0.00007 0.00003 0.00004 -0.00003 -0.00007 0.00000 0.00004 0.00000 0.00000 0.00003 0.00004 0.00002 -0.00010 -0.00004 0.00001 0.00012 0.00015 -0.00008 -0.00001 -0.00055 0.00000 0.00033 -0.00002 0.00027 0.00010 -0.00005 0.00015 0.00001 -0.00016 -0.00003 0.00028 -0.00026 -0.00007 -0.00003 0.00000 0.00007 -0.00006 0.00009 0.00009 -0.00005 -0.00004 -0.00004 -0.00012 0.00005 -0.00026 0.00003 0.00018 0.00014 -0.00011 0.00000 0.00006 -0.00008 0.00008 0.00005 0.00010 0.00004 0.00012 -0.00003 -0.00008 -0.00015 -0.00068 -0.00070 -0.00081 0.00004 0.00006 0.00003 -0.00287 -0.00277 -0.00284 0.00118 0.00121 0.00122 0.00078 0.00073 0.00080 0.00009 0.00009 0.00037 0.00056 0.00051 0.00059 -0.00229 -0.00246 -0.00236 -0.00076 -0.00076 -0.00062 -0.00027 -0.00027 -0.00013 -0.00078 -0.00078 -0.00064 0.00077 0.00092 0.00085 0.00064 0.00079 0.00073 0.00097 0.00112 0.00106 -0.00027 -0.00031 -0.00022 -0.00018 -0.00023 -0.00013 -0.00040 -0.00045 -0.00035 0.00068 0.00078 0.00073 0.00083 0.00094 0.00088 0.00087 0.00097 0.00092 0.00055 0.00065 0.00034 0.00050 0.00061 0.00029 0.00040 0.00051 0.00020 2.80508 2.76336 2.79273 1.86867 2.77661 1.87461 2.76523 1.88009 2.74590 2.78464 2.77671 1.86906 2.90406 2.92245 2.09802 2.90784 2.09481 2.87869 2.09554 2.90932 2.09349 2.09199 2.09590 2.10329 2.09587 2.08866 2.07969 1.98267 1.92216 1.86640 1.84312 1.97110 1.91613 1.81550 1.98380 1.93940 1.89883 1.91340 1.90987 1.92798 1.85038 1.93393 1.95026 1.88791 1.91383 1.87408 1.84740 1.92388 2.00724 1.90956 1.90014 1.92414 1.87867 1.93157 1.93469 1.90199 1.89265 1.95307 1.97692 1.80528 1.84392 1.95734 1.93057 1.86796 1.95343 1.91509 1.89805 1.92194 1.90703 1.93032 1.93552 1.84323 1.90985 1.91669 1.92752 1.07763 -3.05327 -1.00118 1.11753 -0.96462 -3.05526 2.91109 -1.30976 0.85368 0.85890 2.97478 -1.23302 0.78055 2.89277 -1.32494 1.04540 -3.07887 -0.97433 1.05610 -1.06605 3.12876 -2.76936 -0.69147 1.42868 -1.09413 3.13358 1.02528 3.06910 1.01362 -1.09467 0.98114 -1.07433 3.10056 -3.09515 1.13730 -1.00718 -1.08148 -3.13221 1.00650 1.00867 -1.04206 3.09665 -0.89226 -2.97067 1.23088 1.20921 -0.86920 -2.95084 -2.98084 1.22394 -0.85770 1.43202 -0.68132 -2.77043 -2.78542 1.38443 -0.70468 -0.63591 -2.74924 1.44483 -1.27767 2.86172 0.73980 0.82791 -1.31588 2.84539 2.91516 0.77136 -1.35055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.004247 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.419236e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 9 11 7 21 8 22 10 23 11 13 12 24 8 9 14 10 15 12 16 11 17 18 19 20 25 26 27 1.4842 1.4621 1.4778 0.9888 1.4694 0.992 1.4633 0.9949 1.4532 1.4737 1.4693 0.989 1.5368 1.5466 1.1102 1.5388 1.1085 1.5233 1.1089 1.5396 1.1078 1.107 1.1091 1.113 1.1091 1.1052 1.1005 -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 = -0.0001|-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 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 9 7 8 10 11 12 2 2 2 8 8 9 3 3 3 7 7 10 1 1 1 7 7 12 4 4 4 8 8 11 1 1 1 5 5 10 6 6 6 9 9 19 5 5 5 25 25 26 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 21 22 23 13 24 8 9 14 9 14 14 7 10 15 10 15 15 7 12 16 12 16 16 8 11 17 11 17 17 5 10 18 10 18 18 9 19 20 19 20 20 25 26 27 26 27 27 113.6041 110.1338 106.9361 105.5961 112.9269 109.7909 104.0209 113.6953 111.1195 108.7761 109.631 109.4122 110.4597 106.0217 110.7974 111.7412 108.1786 109.6565 107.3608 105.8635 110.2342 115.0077 109.41 108.8662 110.2486 107.6346 110.6651 110.8528 108.9783 108.4431 111.9099 113.2664 103.45 105.647 112.1368 110.6058 107.0323 111.9231 109.7232 108.755 110.1145 109.2619 110.5938 110.8943 105.602 109.4284 109.8227 110.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 21 21 21 22 22 22 23 23 23 13 13 13 11 11 11 24 24 24 2 2 2 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 3 3 3 7 7 7 15 15 15 1 1 1 7 7 7 16 16 16 4 4 4 8 8 8 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 11 11 11 7 7 7 8 8 8 10 10 10 11 11 11 13 13 13 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 7 12 16 5 10 18 8 9 14 7 10 15 8 11 17 1 10 18 25 26 27 9 19 20 3 10 15 3 10 15 3 10 15 1 12 16 1 12 16 1 12 16 4 11 17 4 11 17 4 11 17 6 19 20 6 19 20 6 19 20 1 5 18 1 5 18 1 5 61.7822 -174.8992 -57.3172 64.0272 -55.2723 -175.0557 166.9579 -74.885 49.075 49.1442 170.3734 -70.7168 44.6779 165.7015 -75.9595 59.8923 -176.411 -55.8466 60.4777 -61.1091 179.2313 -158.5411 -39.4777 81.9923 -62.6457 179.5845 58.7798 175.8617 58.0918 -62.7128 56.2599 -61.5099 177.6854 -177.3833 65.11 -57.7557 -62.0012 -179.5079 57.6263 57.7368 -59.77 177.3643 -51.1071 -170.1886 70.5367 69.2931 -49.7884 -169.0631 -170.7666 70.152 -49.1228 82.01 -39.0814 -158.7756 -159.6405 79.2681 -40.4261 -36.4842 -157.5757 82.7302 -73.2368 163.9269 42.3677 47.4073 -75.4291 163.0118 167.0033 44.1669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,7,8,10,11,6,2,3,4,5,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s1s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s2;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672436 0.000000 4.149310 2.915901 0.000000 2.873845 4.312031 2.767424 0.000000 2.373140 4.521574 4.317776 3.632521 0.000000 2.732889 4.230635 6.119016 5.406036 4.412815 0.000000 2.446129 1.425201 2.427258 2.982722 3.564090 3.756925 0.000000 2.874437 2.414862 1.425087 2.423314 3.015918 4.897678 1.529728 0.000000 1.430047 2.407944 3.767625 3.494703 2.914977 2.389077 1.533936 2.510878 0.000000 2.434629 3.761737 2.403134 1.428648 2.414595 5.033980 2.518176 1.529661 2.887136 0.000000 1.431759 4.172123 3.757065 2.387421 1.423546 4.060373 2.906199 2.520384 2.401397 1.527868 0.000000 2.381986 2.961273 4.945346 4.571504 4.268777 1.415822 2.529425 3.872670 1.526049 4.277411 3.705891 0.000000 2.785500 5.395588 5.659702 4.730141 1.420404 4.123850 4.511183 4.295305 3.435170 3.696660 2.350119 4.443932 0.000000 2.779384 2.046547 2.609567 2.746029 4.327181 4.050000 1.097233 2.159698 2.182945 2.841170 3.368112 2.738675 5.248266 0.000000 3.340643 2.594403 2.032363 3.366741 2.791868 5.142570 2.163340 1.096332 2.832899 2.168306 2.847705 4.253081 4.061510 3.059404 0.000000 2.064113 2.625933 4.144177 4.227852 2.601646 2.605737 2.174854 2.808074 1.097881 3.296467 2.671297 2.131905 2.984231 3.087580 2.689772 0.000000 3.383374 4.560552 2.686693 2.046012 2.625286 6.006155 3.467715 2.163725 3.872013 1.096252 2.172579 5.318491 3.971608 3.839876 2.460473 4.094331 0.000000 2.036174 5.195336 4.533248 2.546106 2.056410 4.584593 3.861888 3.456498 3.311858 2.147989 1.097013 4.416708 2.601500 4.127289 3.856605 3.654319 2.536572 0.000000 2.649831 3.392022 5.064340 4.379308 4.864352 2.036844 2.797334 4.170604 2.171810 4.438185 4.010056 1.095162 5.114214 2.557879 4.782587 3.054780 5.528613 4.560915 0.000000 3.350931 2.678617 5.187255 5.330968 4.962240 2.043263 2.809270 4.244708 2.184005 4.962221 4.559262 1.093491 5.176538 3.083997 4.498018 2.489931 5.970960 5.376483 1.785669 0.000000 3.986407 0.971881 3.680228 4.813352 5.205249 4.016813 1.955632 3.241448 2.677419 4.460429 4.747643 2.693671 5.937037 2.199592 3.536452 3.034391 5.352042 5.712569 2.993911 2.177738 0.000000 4.210319 3.136876 0.971973 2.489599 4.819477 6.143267 2.521916 1.960188 3.914706 2.647281 3.995082 4.906085 6.104568 2.274089 2.836283 4.514644 3.092753 4.654279 4.812991 5.192987 3.700301 0.000000 3.779137 4.556694 2.447632 0.972127 4.332831 6.242891 3.390384 2.631363 4.210074 1.954429 3.228097 5.290585 5.539332 3.074573 3.570361 4.909701 2.230175 3.415672 5.068953 5.941756 5.093341 2.050377 0.000000 3.611167 4.791207 6.862411 6.157261 5.383505 0.972449 4.457387 5.718543 3.230188 5.906410 4.982545 1.940072 5.044208 4.613362 6.005367 3.492519 6.909822 5.452768 2.261808 2.265069 4.398212 6.811324 6.973354 0.000000 3.097990 6.204334 6.222856 4.822707 2.078391 4.562449 5.162964 4.916055 4.085582 4.014254 2.594831 4.992390 1.094458 5.744823 4.843729 3.855655 4.226187 2.363418 5.496683 5.853248 6.705672 6.567987 5.670317 5.426414 0.000000 2.524156 5.053652 5.859869 5.011065 2.086234 3.153878 4.280729 4.439459 2.956856 4.075620 2.684597 3.672544 1.093542 5.004969 4.264128 2.461347 4.587069 3.077832 4.423673 4.369362 5.449162 6.238398 5.872134 4.043001 1.794454 0.000000 3.807809 5.966365 6.245892 5.619787 2.043176 4.889093 5.254426 4.922308 4.249054 4.456265 3.282896 5.259111 1.093681 6.098034 4.465419 3.580669 4.553223 3.561087 6.034309 5.861124 6.563116 6.808993 6.356540 5.782091 1.773096 1.768772 0.000000 0.9011458 0.7259337 0.5049391 -18.76281 -9.99542 -9.95811 -9.95557 -9.95292 -9.95199 -9.95186 -9.92629 -1.00030 -0.97543 -0.96147 -0.95516 -0.94311 -0.93106 -0.72290 -0.71961 -0.65264 -0.61847 -0.58553 -0.56947 -0.52374 -0.49860 -0.48575 -0.48290 -0.47357 -0.45577 -0.44018 -0.42788 -0.41187 -0.39591 -0.39341 -0.38393 -0.36384 -0.36113 -0.34739 -0.31517 -0.30340 -0.29763 -0.29118 -0.28176 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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 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 -18.77342 -18.77031 -18.76826 -18.76755 -18.76672 -18.76281 -9.99542 -9.95811 -9.95557 -9.95292 -9.95199 -9.95186 -9.92629 -1.00030 -0.97543 -0.96147 -0.95516 -0.94311 -0.93106 -0.72290 -0.71961 -0.65264 -0.61847 -0.58553 -0.56947 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-22.4331 -5.4954 -31.5100 -10.3123 33.8284 -2.4383 0.8306 15.9229 1.1294 -1308.8777 -1017.0401 -391.3840 108.4657 49.8363 28.7595 1.8843 -9.2611 -13.8275 -344.1844 -270.7338 -262.6053 -56.4360 5.9446 3.4308 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 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,7,8,10,11,6,2,3,4,5,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s1s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s2;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786977 0.000000 4.197661 2.817349 0.000000 3.037149 4.343423 2.729664 0.000000 2.415669 4.685440 4.345511 3.645982 0.000000 3.003512 4.273933 6.185101 5.879538 4.416660 0.000000 2.442278 1.477752 2.469708 3.061369 3.616235 3.798621 0.000000 2.891248 2.376082 1.469414 2.463279 3.026640 4.884985 1.536757 0.000000 1.484193 2.532336 3.815003 3.684139 2.968939 2.406370 1.546612 2.506723 0.000000 2.507293 3.777852 2.403174 1.463291 2.385182 5.220857 2.545863 1.538802 2.959461 0.000000 1.462129 4.272261 3.779058 2.424155 1.453235 4.257813 2.917280 2.534737 2.465465 1.539584 0.000000 2.399863 3.149218 5.052540 4.838111 4.280721 1.469322 2.589295 3.905154 1.523319 4.378651 3.746128 0.000000 2.907786 5.696068 5.763982 4.832985 1.473740 4.206073 4.657364 4.381104 3.587800 3.744735 2.439759 4.529869 0.000000 2.661189 2.144445 2.694884 2.746763 4.279479 4.230670 1.110227 2.177298 2.183118 2.803517 3.250401 2.845716 5.286191 0.000000 3.312737 2.572893 2.131822 3.413346 2.788594 4.895809 2.157158 1.108506 2.739645 2.178136 2.861833 4.169184 4.106761 3.080768 0.000000 2.137993 2.776670 4.106675 4.328208 2.632644 2.459850 2.182122 2.718136 1.108926 3.276867 2.718502 2.154688 3.157606 3.097685 2.482136 0.000000 3.427645 4.538448 2.723516 2.124305 2.482027 6.078804 3.487711 2.168866 3.886236 1.107827 2.162585 5.363804 3.887188 3.842692 2.432617 3.972176 0.000000 2.028857 5.263301 4.553318 2.551828 2.133024 4.865672 3.839765 3.482369 3.358665 2.189848 1.107014 4.427095 2.703061 3.938167 3.908024 3.715567 2.626708 0.000000 2.457128 3.767177 5.351972 4.683831 4.722413 2.146134 2.989828 4.314372 2.153378 4.546809 3.895578 1.109102 4.948578 2.831646 4.804721 3.041771 5.604845 4.346916 0.000000 3.355089 2.736163 5.119650 5.396450 5.081201 2.121676 2.716551 4.168596 2.173807 4.960187 4.594848 1.113013 5.453554 2.977676 4.393578 2.654159 5.937388 5.368470 1.812004 0.000000 4.154589 0.988849 3.633871 4.931621 5.408697 4.154444 2.041459 3.252709 2.852005 4.541238 4.897639 2.968054 6.286478 2.365383 3.531887 3.240037 5.395490 5.825252 3.503617 2.266188 0.000000 4.682659 2.340679 0.992022 3.593943 4.983427 6.241917 2.540794 1.998137 4.001039 3.259102 4.492042 5.071569 6.348195 2.818117 2.440490 4.252242 3.642716 5.349569 5.452348 4.921997 3.096574 0.000000 3.807750 4.227566 2.180144 0.994925 4.348566 6.467094 3.185530 2.481501 4.164576 1.978365 3.259405 5.307706 5.643484 2.808509 3.480050 4.791063 2.452052 3.518902 5.197010 5.691565 4.828457 3.021500 0.000000 3.683439 5.028524 7.011045 6.549828 5.274294 0.989049 4.575112 5.755636 3.251891 6.032170 5.020770 2.030079 4.935352 4.844629 5.843784 3.436849 6.931450 5.497307 2.316761 2.538452 4.762105 7.050639 7.156398 0.000000 3.304411 6.522964 6.330293 4.946949 2.133489 4.888175 5.341663 5.022718 4.314262 4.085995 2.721127 5.184600 1.109071 5.804890 4.907770 4.088773 4.166031 2.513170 5.401176 6.193165 7.093709 7.016100 5.842365 5.494002 0.000000 2.595249 5.436157 6.005975 5.128608 2.134322 3.214482 4.456825 4.552587 3.127664 4.132859 2.728868 3.755408 1.105249 5.063453 4.337219 2.729237 4.526276 3.072161 4.195455 4.709229 5.878795 6.477187 5.943943 3.885029 1.807508 0.000000 3.889248 6.194734 6.276791 5.670739 2.062875 4.801791 5.335358 4.933511 4.320854 4.446067 3.347867 5.269936 1.100513 6.093368 4.429492 3.653209 4.395015 3.689211 5.828986 6.096765 6.836273 6.813689 6.406643 5.557125 1.808028 1.811783 0.000000 0.8771591 0.7041193 0.4740817 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5382 LenP2D= 18363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.12D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.288878834695 -725.318989946791 -0.030111112097 -725.532087586434 -0.213097639642 -725.538638908910 -0.006551322477 -725.541567413426 -0.002928504516 -725.541628509447 -0.000061096021 -725.541635827934 -0.000007318486 -725.541651611627 -0.000015783693 -725.541651697404 -0.000000085776 -725.541651826553 -0.000000129149 -725.541651869242 -0.000000042689 -725.541651873002 -0.000000003761 -725.541651873101 -0.000000000099 -725.541651873112 -0.000000000011 -725.541651873130 -0.000000000017 -725.541651873 15 7.234130977967e+02 -3.610885762301e+03 1.208663169440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16355644e-01 -8.33000356e-01 7.83400622e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011109142 0.010032569 0.025455153 0.011566636 -0.008345576 -0.027155919 0.027510294 -0.000605088 -0.016226403 -0.011605352 -0.004681976 0.027678379 0.026804100 -0.007567917 -0.017198742 -0.023210800 0.021996621 -0.009097381 -0.005214750 0.010942674 0.000301938 -0.013219295 -0.000853777 -0.004348644 -0.007103472 -0.014475920 -0.002017809 -0.006314123 0.009349385 -0.020471460 0.011305856 0.005192666 0.012813592 0.011901047 0.000985739 0.006878546 -0.021121824 0.009206976 -0.009932987 -0.000208235 0.005068988 0.014841340 -0.000711956 0.000130085 -0.003459117 0.002508920 -0.000987962 -0.010242858 0.000242485 0.005927825 -0.010461045 -0.004453168 0.000821869 0.010188164 0.012222222 -0.003987975 0.009376992 0.009286084 -0.009910689 -0.009002454 -0.005810555 -0.015050900 0.002026430 0.003442515 -0.011411193 0.014509238 0.017068630 0.000648617 0.003336461 -0.015333342 -0.005539544 0.005003732 -0.004337627 0.005271782 0.008362440 -0.006438629 -0.004761576 0.004536281 0.002333481 0.002604297 -0.005693866 0.027678379 0.011567418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.575465984771 -725.575478450584 -0.000012465813 -725.575478129413 0.000000321171 -725.575478664626 -0.000000535214 -725.575478671575 -0.000000006948 -725.575478676348 -0.000000004774 -725.575478676433 -0.000000000085 -725.575478676425 0.000000000008 -725.575478676 8 7.223813384329e+02 -3.575238609551e+03 1.191719403212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 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 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 -18.785238 -18.771359 -18.770129 -18.769081 -18.768821 -18.752536 -9.995278 -9.964236 -9.959130 -9.957899 -9.957096 -9.953753 -9.931644 -0.975091 -0.956147 -0.938776 -0.935144 -0.916174 -0.910564 -0.724004 -0.709676 -0.649660 -0.612153 -0.577757 -0.558884 -0.513900 -0.492524 -0.471702 -0.468975 -0.461740 -0.447177 -0.425782 -0.407491 -0.398319 -0.392030 -0.384410 -0.377643 -0.362185 -0.351106 -0.337895 -0.319949 -0.306566 -0.299239 -0.287601 -0.283299 -0.261865 -0.249343 -0.234402 -0.228196 -0.222962 -0.217527 -0.212865 0.003984 0.027012 0.035932 0.051439 0.067063 0.087500 0.099480 0.105718 0.111741 0.117151 0.121250 0.128716 0.140656 0.143735 0.149833 0.160421 0.164102 0.180336 0.181322 0.182418 0.188152 0.204288 0.220385 0.221570 0.244054 0.254221 0.254578 0.261601 0.282556 0.310861 0.317360 0.326671 0.342476 0.352338 0.363284 0.385022 0.390095 0.393848 0.406838 0.415260 0.446571 0.456821 0.474768 0.476843 0.497685 0.516180 0.531201 0.554910 0.629514 0.638327 0.659234 0.663329 0.715799 0.741006 0.747550 0.763276 0.777722 0.812345 0.840815 0.847117 0.852477 0.877074 0.888114 0.908622 0.912448 0.923411 0.936826 0.957768 0.978634 0.991626 1.006605 1.026580 1.045091 1.049238 1.073637 1.096195 1.114738 1.127604 1.145033 1.150839 1.168825 1.235891 1.252982 1.263524 1.302262 1.380097 1.447017 1.654804 1.687256 1.720420 1.728607 1.774418 1.849003 22.404422 22.508692 22.539539 22.564260 22.603096 22.644241 22.649863 41.468912 41.490015 41.519121 41.530943 41.544315 41.578106 29.118342 29.116625 29.117771 29.118998 29.118310 29.118095 15.959910 15.958134 15.958763 15.957735 15.957351 15.957591 15.958474 2.285908 2.455861 2.515511 2.566300 2.650150 2.686545 1.802062 1.732340 1.685072 1.712050 1.678505 1.746656 1.322624 1.705278 1.456416 1.580074 1.601262 1.507075 1.536800 1.542244 1.563542 1.308585 1.590534 1.412403 1.423690 1.713970 1.767871 1.990714 2.127744 2.182878 2.079096 2.071826 2.136409 2.291514 2.219637 2.257144 2.236084 2.363668 2.268530 1.707553 1.526238 1.794890 2.179455 1.821961 1.796065 1.633969 1.487967 1.965393 1.976274 1.595090 1.436904 1.770486 1.573183 1.856278 1.703576 1.383169 1.486155 1.743932 1.469041 1.683792 1.861863 2.013312 2.035289 1.979287 1.831827 2.161067 1.769023 1.646439 1.961087 1.462092 2.057010 1.939833 1.750444 2.038480 2.180735 1.916753 2.082872 2.085517 1.918456 2.068235 1.982701 2.005911 1.919337 2.242672 2.216821 2.093385 2.025247 2.536454 2.489337 2.494325 2.509814 2.384724 2.650872 2.670613 2.673514 2.803256 2.810608 2.976171 2.909397 2.936877 3.091336 2.928275 2.856075 2.931638 2.948581 2.860646 2.933856 2.794157 2.872750 2.928084 2.781864 2.836136 2.652668 2.748682 2.635643 2.630302 2.772187 2.798767 2.662402 2.786121 3.038840 2.940291 3.263811 2.996535 3.243531 3.403511 4.847036 4.807600 5.004359 4.927225 4.932098 5.314041 57.413997 57.398002 57.405828 57.400258 57.396500 57.372532 57.390440 105.852962 105.849525 105.846980 105.844619 105.845360 105.845106 7.223813384329D+02 PT2484S 2017-06-20T03:58:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.214818 -0.402758 -0.406466 -0.419114 -0.259300 -0.414683 -0.203925 -0.180773 0.008064 -0.175356 -0.076944 -0.422792 -0.520447 0.222757 0.290016 0.253851 0.247563 0.243432 0.208236 0.186321 0.335945 0.319973 0.340652 0.347751 0.205875 0.257950 0.228992 0.00000 -18.75254 -9.99528 -9.96424 -9.95913 -9.95790 -9.95710 -9.95375 -9.93164 -0.97509 -0.95615 -0.93878 -0.93514 -0.91617 -0.91056 -0.72400 -0.70968 -0.64966 -0.61215 -0.57776 -0.55888 -0.51390 -0.49252 -0.47170 -0.46897 -0.46174 -0.44718 -0.42578 -0.40749 -0.39832 -0.39203 -0.38441 -0.37764 -0.36218 -0.35111 -0.33790 -0.31995 -0.30657 -0.29924 -0.28760 -0.28330 -0.26186 -0.24934 -0.23440 -0.22820 -0.22296 -0.21753 -0.21287 0.00398 0.02701 0.03593 0.05144 0.06706 0.08750 0.09948 0.10572 0.11174 0.11715 0.12125 0.12872 0.14066 0.14373 0.14983 0.16042 0.16410 0.18034 0.18132 0.18242 0.18815 0.20429 0.22038 0.22157 0.24405 0.25422 0.25458 0.26160 0.28256 0.31086 0.31736 0.32667 0.34248 0.35234 0.36328 0.38502 0.39010 0.39385 0.40684 0.41526 0.44657 0.45682 0.47477 0.47684 0.49769 0.51618 0.53120 0.55491 0.62951 0.63833 0.65923 0.66333 0.71580 0.74101 0.74755 0.76328 0.77772 0.81234 0.84082 0.84712 0.85248 0.87707 0.88811 0.90862 0.91245 0.92341 0.93683 0.95777 0.97863 0.99163 1.00660 1.02658 1.04509 1.04924 1.07364 1.09620 1.11474 1.12760 1.14503 1.15084 1.16882 1.23589 1.25298 1.26352 1.30226 1.38010 1.44702 1.65480 1.68726 1.72042 1.72861 1.77442 1.84900 22.40442 22.50869 22.53954 22.56426 22.60310 22.64424 22.64986 41.46891 41.49002 41.51912 41.53094 41.54432 41.57811 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85928 0.94904 0.91101 1.22489 0.99538 1.18522 0.40690 0.19584 0.38734 1.13234 0.85947 0.94186 0.92676 1.27321 0.97936 1.18540 0.50312 0.22575 0.43602 1.13232 0.85951 0.94058 0.91758 1.04893 1.09715 1.29939 0.35483 0.32520 0.49792 1.13234 0.85946 0.94370 0.92141 1.10879 1.28593 1.04636 0.32446 0.47434 0.35341 1.13239 0.85937 0.94392 0.91099 1.05773 1.26324 1.09104 0.29267 0.41937 0.31739 1.13237 0.85948 0.94624 0.91542 0.95045 1.27832 1.20447 0.20463 0.49900 0.45589 1.17443 0.81400 0.74122 0.56153 0.90038 0.77476 0.87662 0.12765 0.08893 0.11827 1.17441 0.81399 0.74118 0.55523 0.72203 0.88284 0.95323 0.03046 0.04251 0.23635 1.17442 0.81396 0.74630 0.53028 0.89652 0.77018 0.89183 0.01499 0.00363 0.12883 1.17440 0.81399 0.74166 0.57450 0.88765 0.92379 0.75127 0.10972 0.11270 0.02226 1.17458 0.81392 0.76432 0.53314 0.84917 0.81802 0.81183 0.06048 0.13177 0.10322 1.17439 0.81417 0.74225 0.64236 0.75338 0.91535 0.92247 0.06096 0.17103 0.18759 1.17437 0.81430 0.74845 0.67376 0.73411 0.92957 0.96595 0.07862 0.18188 0.20302 0.50987 0.24977 0.51118 0.23668 0.50810 0.23669 0.51293 0.25022 0.51406 0.24421 0.51040 0.26982 0.51487 0.31852 0.48722 0.16778 0.47635 0.15737 0.47552 0.15771 0.48917 0.16188 0.51257 0.28146 0.50936 0.23530 0.51411 0.25700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.247324 -0.463288 -0.473402 -0.450201 -0.288107 -0.446245 -0.177783 -0.152224 0.029059 -0.111941 -0.060449 -0.383940 -0.504039 0.240355 0.252131 0.255214 0.236852 0.241730 0.219783 0.166613 0.344991 0.366281 0.366773 0.348945 0.205973 0.255347 0.228896 0.00000 -8.04480380e-01 -1.21468115e+00 1.89999087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0448 -3.0874 0.4829 3.7345 -73.9021 -63.5801 -83.7784 -1.1261 -3.5742 -6.1820 -0.1486 10.1734 -10.0249 -1.1261 -3.5742 -6.1820 -30.7078 -28.2005 -16.1473 -18.6388 -18.9738 13.6625 -2.8175 -2.3613 6.4277 8.9008 -1320.4434 -1059.0228 -371.5208 47.0653 -88.8723 -22.1648 -9.1287 -52.3088 -29.9452 -370.6137 -294.9995 -271.7669 -41.0382 -26.9106 -15.6321 0 -725.5754787 7.375E-9 3.323E-5 -0.1104547,7.563695,-7.4532404,-0.8372377,-2.6573176,-4.596175 C01 [X(C7H14O6)] -0.8044804 -1.2146811 0.1899991 @ -0.000104685 0.000014012 0.000064787 -0.000020712 -0.000027679 -0.000037251 -0.000002006 -0.000022444 0.000025266 0.000014101 -0.000032433 0.000004429 -0.000028443 -0.000017105 0.000060793 -0.000013654 0.000039265 -0.000000251 -0.000038603 0.000088463 0.000054382 0.000015419 -0.000009360 0.000011711 0.000059226 -0.000090260 -0.000084266 -0.000016482 0.000000923 -0.000020401 0.000080152 0.000079346 -0.000093611 0.000012201 -0.000012063 0.000031016 0.000042964 -0.000020705 -0.000002363 0.000014672 -0.000010792 -0.000013382 -0.000010874 -0.000010957 0.000001614 0.000007398 -0.000001177 0.000003290 -0.000001829 -0.000005217 -0.000002310 -0.000012336 -0.000002548 0.000003950 0.000005893 0.000013453 -0.000000938 -0.000003898 -0.000000469 0.000013147 0.000009606 0.000002074 0.000012763 0.000001696 0.000034551 0.000002848 -0.000009431 0.000027375 0.000009918 0.000006202 -0.000029365 -0.000016106 -0.000003010 -0.000000373 -0.000014208 0.000001149 -0.000000278 -0.000006455 -0.000004717 -0.000006235 -0.000008372 180.07129999999995 AuxInfo=1/0/N:13,12,9,7,8,10,11,6,2,3,4,5,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s1s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s2;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000092257 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07129999999995 0 1 AuxInfo=1/0/N:13,12,9,7,8,10,11,6,2,3,4,5,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s1s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s2;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14750.inp" -scrdir="/scratch/" chk=000092257-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 000092257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000064 0.037883 0.006249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.623482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.5624382317 158 368 158 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,7,8,10,11,6,2,3,4,5,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s1s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s2;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786977 0.000000 4.197661 2.817349 0.000000 3.037149 4.343422 2.729664 0.000000 2.415669 4.685439 4.345511 3.645982 0.000000 3.003512 4.273933 6.185102 5.879538 4.416660 0.000000 2.442278 1.477751 2.469708 3.061369 3.616235 3.798621 0.000000 2.891248 2.376081 1.469414 2.463279 3.026641 4.884985 1.536757 0.000000 1.484192 2.532336 3.815003 3.684139 2.968939 2.406371 1.546612 2.506723 0.000000 2.507293 3.777851 2.403174 1.463291 2.385182 5.220856 2.545863 1.538802 2.959460 0.000000 1.462129 4.272261 3.779059 2.424155 1.453235 4.257813 2.917281 2.534738 2.465465 1.539584 0.000000 2.399863 3.149218 5.052540 4.838111 4.280721 1.469322 2.589295 3.905153 1.523318 4.378650 3.746127 0.000000 2.907785 5.696068 5.763982 4.832985 1.473740 4.206072 4.657364 4.381104 3.587800 3.744735 2.439758 4.529868 0.000000 2.661189 2.144444 2.694885 2.746763 4.279479 4.230670 1.110227 2.177297 2.183117 2.803517 3.250401 2.845716 5.286190 0.000000 3.312737 2.572894 2.131822 3.413346 2.788594 4.895810 2.157158 1.108507 2.739645 2.178136 2.861833 4.169184 4.106761 3.080768 0.000000 2.137992 2.776670 4.106676 4.328208 2.632644 2.459850 2.182123 2.718136 1.108926 3.276867 2.718502 2.154688 3.157606 3.097685 2.482136 0.000000 3.427645 4.538448 2.723516 2.124305 2.482027 6.078803 3.487712 2.168867 3.886236 1.107827 2.162585 5.363804 3.887188 3.842692 2.432616 3.972176 0.000000 2.028858 5.263301 4.553318 2.551828 2.133023 4.865672 3.839766 3.482369 3.358666 2.189848 1.107013 4.427095 2.703060 3.938167 3.908023 3.715566 2.626707 0.000000 2.457128 3.767176 5.351972 4.683831 4.722413 2.146135 2.989828 4.314371 2.153377 4.546809 3.895578 1.109102 4.948578 2.831645 4.804721 3.041771 5.604845 4.346916 0.000000 3.355089 2.736163 5.119651 5.396450 5.081201 2.121675 2.716551 4.168596 2.173806 4.960187 4.594848 1.113013 5.453553 2.977677 4.393578 2.654158 5.937388 5.368470 1.812004 0.000000 4.154589 0.988849 3.633871 4.931621 5.408697 4.154444 2.041458 3.252708 2.852004 4.541237 4.897639 2.968054 6.286477 2.365383 3.531887 3.240037 5.395490 5.825252 3.503617 2.266188 0.000000 4.682659 2.340678 0.992022 3.593943 4.983427 6.241917 2.540793 1.998137 4.001038 3.259103 4.492043 5.071568 6.348195 2.818116 2.440490 4.252242 3.642717 5.349569 5.452348 4.921997 3.096574 0.000000 3.807750 4.227566 2.180144 0.994924 4.348566 6.467094 3.185530 2.481500 4.164575 1.978364 3.259405 5.307705 5.643483 2.808509 3.480049 4.791062 2.452052 3.518902 5.197010 5.691565 4.828457 3.021500 0.000000 3.683438 5.028524 7.011045 6.549828 5.274293 0.989049 4.575112 5.755636 3.251890 6.032169 5.020769 2.030079 4.935351 4.844629 5.843784 3.436848 6.931449 5.497307 2.316761 2.538452 4.762105 7.050639 7.156397 0.000000 3.304410 6.522963 6.330293 4.946948 2.133488 4.888174 5.341663 5.022718 4.314262 4.085994 2.721126 5.184599 1.109071 5.804890 4.907770 4.088772 4.166031 2.513169 5.401176 6.193164 7.093708 7.016100 5.842364 5.494001 0.000000 2.595248 5.436157 6.005975 5.128608 2.134321 3.214482 4.456825 4.552587 3.127665 4.132858 2.728867 3.755407 1.105249 5.063452 4.337218 2.729236 4.526275 3.072161 4.195455 4.709228 5.878794 6.477186 5.943942 3.885029 1.807508 0.000000 3.889247 6.194733 6.276791 5.670739 2.062875 4.801790 5.335358 4.933511 4.320855 4.446067 3.347867 5.269935 1.100513 6.093368 4.429492 3.653209 4.395015 3.689211 5.828986 6.096765 6.836273 6.813689 6.406643 5.557124 1.808029 1.811783 0.000000 C7H14O6 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 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,7,8,10,11,6,2,3,4,5,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s1s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s2;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8771593 0.7041193 0.4740817 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= 5671 NPrTT= 28756 LenC2= 5382 LenP2D= 18363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.12D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.348852449009 -725.368635823273 -0.019783374264 -725.564548878022 -0.195913054749 -725.572164627482 -0.007615749460 -725.575295398925 -0.003130771443 -725.575340847802 -0.000045448877 -725.575350011128 -0.000009163327 -725.575430169635 -0.000080158506 -725.575430134997 0.000000034637 -725.575430336330 -0.000000201332 -725.575430362701 -0.000000026371 -725.575430366281 -0.000000003580 -725.575430366492 -0.000000000211 -725.575430366489 0.000000000003 -725.575430366 14 7.223815679480e+02 -3.575238949573e+03 1.191719513027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.56D-15 1.19D-09 XBig12= 8.31D+01 1.40D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.56D-15 1.19D-09 XBig12= 1.68D+01 3.96D-01. 81 vectors produced by pass 2 Test12= 6.56D-15 1.19D-09 XBig12= 5.41D-02 2.31D-02. 81 vectors produced by pass 3 Test12= 6.56D-15 1.19D-09 XBig12= 2.79D-05 5.82D-04. 46 vectors produced by pass 4 Test12= 6.56D-15 1.19D-09 XBig12= 2.20D-09 3.18D-06. 3 vectors produced by pass 5 Test12= 6.56D-15 1.19D-09 XBig12= 1.39D-13 3.37D-08. 1 vectors produced by pass 6 Test12= 6.56D-15 1.19D-09 XBig12= 9.86D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.218 -2.181 101.476 0.441 -1.118 78.911 149.801 -3.675 148.745 -0.679 0.476 140.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116.200S 2017-06-20T04:03:03.000+02:00 -18.78523 -18.77135 -18.77012 -18.76909 -18.76882 -18.75253 -9.99527 -9.96424 -9.95913 -9.95790 -9.95709 -9.95375 -9.93164 -0.97509 -0.95615 -0.93878 -0.93515 -0.91617 -0.91056 -0.72400 -0.70968 -0.64966 -0.61215 -0.57776 -0.55889 -0.51390 -0.49252 -0.47170 -0.46897 -0.46174 -0.44718 -0.42578 -0.40749 -0.39832 -0.39203 -0.38441 -0.37764 -0.36218 -0.35110 -0.33790 -0.31995 -0.30657 -0.29924 -0.28760 -0.28330 -0.26186 -0.24934 -0.23440 -0.22820 -0.22296 -0.21753 -0.21286 0.00399 0.02701 0.03593 0.05144 0.06707 0.08750 0.09949 0.10572 0.11174 0.11716 0.12125 0.12872 0.14065 0.14373 0.14983 0.16042 0.16410 0.18034 0.18133 0.18243 0.18816 0.20429 0.22038 0.22157 0.24406 0.25422 0.25458 0.26161 0.28257 0.31086 0.31735 0.32668 0.34248 0.35235 0.36328 0.38503 0.39010 0.39386 0.40684 0.41528 0.44656 0.45682 0.47478 0.47685 0.49773 0.51620 0.53120 0.55492 0.62951 0.63832 0.65924 0.66333 0.71580 0.74102 0.74756 0.76327 0.77772 0.81235 0.84082 0.84712 0.85249 0.87707 0.88811 0.90862 0.91245 0.92342 0.93684 0.95776 0.97863 0.99163 1.00661 1.02659 1.04510 1.04923 1.07364 1.09620 1.11474 1.12760 1.14504 1.15083 1.16883 1.23589 1.25299 1.26353 1.30227 1.38011 1.44702 1.65479 1.68726 1.72042 1.72861 1.77442 1.84901 22.40443 22.50870 22.53954 22.56427 22.60310 22.64425 22.64987 41.46891 41.49002 41.51912 41.53095 41.54432 41.57811 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.247407 -0.463329 -0.473427 -0.450194 -0.288181 -0.446227 -0.177729 -0.152133 0.029123 -0.112087 -0.060182 -0.383940 -0.503975 0.240326 0.252098 0.255168 0.236865 0.241685 0.219786 0.166618 0.344984 0.366285 0.366772 0.348949 0.205952 0.255324 0.228876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O C C C C C C C -0.247407 -0.118345 -0.107142 -0.083422 -0.288181 -0.097278 0.062597 0.099965 0.284291 0.124778 0.181502 0.002463 0.186177 0.00000 -7.81400082e-01 -1.21273350e+00 2.78816307e-01 1.03217791e+02 -2.18095300e+00 1.01476062e+02 4.41349080e-01 -1.11771459e+00 7.89112556e+01 -10.4529 -7.4065 0.0009 0.0009 0.0011 4.1430 52.4308 69.0528 87.2916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.4211 69.0109 87.2777 104.0034 132.2048 146.7783 170.0437 176.5202 218.3182 238.8140 245.7836 277.1655 281.5172 315.4164 348.7197 376.6393 398.5731 431.8072 467.5050 482.8692 489.8220 552.6341 588.8809 659.9495 764.5139 797.9697 853.5264 888.3958 920.0135 965.2707 978.9419 994.8473 1018.0824 1027.1899 1031.7386 1050.8135 1072.0863 1094.6410 1120.0175 1124.5594 1149.3696 1166.9453 1202.6058 1216.0557 1227.2351 1239.4245 1253.0296 1284.8096 1301.9697 1313.4695 1328.3564 1343.2724 1355.0235 1369.0396 1385.7014 1397.8062 1418.4073 1431.0466 1454.9780 1455.8853 1481.7826 2929.8543 2958.2239 2992.4175 3000.0826 3003.6731 3013.0978 3021.6991 3024.3928 3056.2500 3119.8004 3509.6744 3551.2340 3583.6276 3584.2550 4.7887 3.5904 3.2992 5.2291 1.4150 1.3373 2.7943 2.3999 3.3502 4.7955 3.9625 1.8825 1.7630 6.1237 3.5294 5.6532 4.7720 3.5215 1.2012 1.4875 2.7412 3.5522 4.6117 4.7448 4.4463 3.6064 3.3512 4.9395 3.8935 4.6781 4.8761 5.6862 3.3580 2.4025 3.4827 2.7456 2.9191 2.2943 1.3714 2.0984 1.3423 1.1756 1.3000 1.2829 1.1603 1.1139 1.2647 1.2756 1.2066 1.2100 1.2908 1.2613 1.3868 1.4768 1.5943 1.7971 1.5672 1.1401 1.0558 1.0759 1.0530 1.0612 1.0347 1.0824 1.0856 1.0903 1.0893 1.0888 1.0868 1.0999 1.1018 1.0647 1.0653 1.0667 1.0669 0.0078 0.0101 0.0148 0.0333 0.0146 0.0170 0.0476 0.0441 0.0941 0.1611 0.1410 0.0852 0.0823 0.3589 0.2529 0.4725 0.4466 0.3869 0.1547 0.2044 0.3875 0.6392 0.9422 1.2176 1.5312 1.3530 1.4384 2.2969 1.9417 2.5681 2.7532 3.3158 2.0507 1.4936 2.1843 1.7862 1.9768 1.6197 1.0136 1.5635 1.0448 0.9432 1.1078 1.1177 1.0296 1.0082 1.1699 1.2407 1.2051 1.2299 1.3420 1.3409 1.5003 1.6308 1.8037 2.0688 1.8577 1.3756 1.3169 1.3436 1.3622 5.3673 5.3347 5.7104 5.7568 5.7954 5.8267 5.8573 5.8571 6.0530 6.3185 7.7271 7.9155 8.0712 8.0752 3.8971 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