Gaussian 09 GINC-KIMIK2155 CBGUSER 000006548 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,9,10,8,7,4,5,3,6,2,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24215.inp" -scrdir="/scratch/" chk=000006548.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006548 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 33 3 7 8 4 12 13 5 14 15 6 16 17 9 10 18 11 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4349 0.9718 1.5442 1.5433 1.5346 1.5357 1.0984 1.0971 1.5333 1.0929 1.0953 1.5399 1.0975 1.0978 1.5293 1.5308 1.0974 1.5216 1.0963 1.0989 1.0964 1.0941 1.0959 1.094 1.0953 1.0956 1.0955 1.0952 1.0951 1.0936 1.0951 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 2 1 1 1 3 3 7 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 6 6 16 5 5 5 9 9 10 2 2 2 11 11 19 2 2 2 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 33 3 7 8 7 8 8 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 9 10 18 10 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 108.473 107.3317 107.3523 106.9951 114.2705 109.2951 111.2514 114.4484 108.8171 109.7147 107.7406 109.0825 106.7427 111.0334 109.0012 110.5801 109.1148 109.2266 107.8145 113.486 108.9226 109.1482 109.0717 109.3532 106.631 112.4971 109.7916 108.6374 109.6833 108.1783 107.9297 115.4321 110.563 108.505 109.4512 108.1757 104.0674 110.6399 112.2814 110.7724 108.0754 106.1964 108.6458 111.5256 111.299 110.7284 108.3512 106.8569 107.8974 111.3042 110.8022 110.8424 108.0566 108.0342 107.6611 111.7174 109.8135 111.4743 107.4013 108.646 107.6186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 1 1 1 7 7 7 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 10 10 10 18 18 18 5 5 5 9 9 9 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 7 8 4 12 13 4 12 13 4 12 13 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 9 10 18 9 10 18 9 10 18 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -73.0487 50.2251 169.7358 64.3963 -56.1707 -172.6195 -54.5139 -175.0808 68.4703 -179.9029 59.5301 -56.9187 176.7478 -58.3474 55.188 -64.3537 60.5511 174.0864 59.9983 -175.0969 -61.5616 54.0229 174.8629 -63.4715 -61.8929 58.9472 -179.3872 170.9904 -68.1696 53.496 179.4619 59.2321 -59.1221 -59.3762 -179.606 62.0397 56.1369 -64.0929 177.5529 -178.9409 59.3518 -56.7081 -58.7784 179.5143 63.4543 58.8531 -62.8542 -178.9141 58.9559 -178.5994 -60.7824 -179.4201 -56.9753 60.8416 -63.1631 59.2816 177.0986 -67.5014 53.6318 173.6456 169.9928 -68.874 51.1398 52.5029 173.6361 -66.3501 -62.4659 57.8019 177.2675 61.6329 -178.0993 -58.6337 179.278 -60.4542 59.0114 -62.1252 178.8184 59.6447 172.3959 53.3395 -65.8342 59.6118 -59.4446 -178.6183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5754 LenP2D= 19320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.65D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00165 0.00267 0.00278 0.00287 0.00324 0.00362 0.00410 0.00512 0.00756 0.03231 0.03298 0.03316 0.03560 0.03589 0.03972 0.04667 0.04731 0.04762 0.04786 0.04854 0.04926 0.05430 0.05463 0.05468 0.05493 0.05549 0.05589 0.05648 0.05683 0.06514 0.07337 0.08282 0.08714 0.08827 0.08956 0.11988 0.12459 0.12490 0.12694 0.15027 0.15566 0.15961 0.16000 0.16000 0.16000 0.16001 0.16007 0.16020 0.16030 0.16118 0.16153 0.16359 0.16547 0.16696 0.17044 0.17172 0.21917 0.22002 0.22453 0.23915 0.28059 0.28518 0.28615 0.28853 0.29222 0.29417 0.29625 0.30367 0.31639 0.33175 0.33858 0.33907 0.33967 0.33972 0.34021 0.34099 0.34111 0.34167 0.34173 0.34198 0.34205 0.34215 0.34226 0.34241 0.34333 0.34357 0.34417 0.34482 0.34762 0.35013 0.41634 0.53788 RFO step: Lambda=-2.31893138D-08. 1 2 3 0.00103857 0.00000109 0.00000000 0.00000071 0.00000002 0.00000002 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 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 A57 A58 A59 A60 A61 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 2.82375 1.87452 2.94018 2.93842 2.90677 2.92200 2.09471 2.09518 2.92317 2.09241 2.10076 2.93397 2.09779 2.09978 2.92571 2.92444 2.10100 2.91914 2.09791 2.09239 2.08604 2.08651 2.08633 2.08820 2.09335 2.09005 2.09298 2.09048 2.09014 2.08803 2.08883 2.08922 1.88937 1.91092 1.88124 1.80318 1.97881 1.92590 1.95458 2.02380 1.87037 1.90178 1.89878 1.90167 1.86068 1.95510 1.91876 1.91838 1.91393 1.89016 1.86513 2.00677 1.89275 1.90698 1.89794 1.89907 1.85433 1.95776 1.92619 1.88021 1.92671 1.88588 1.88457 2.01866 1.89915 1.86955 1.90050 1.91570 1.85318 1.91388 1.94307 1.92629 1.89331 1.88558 1.90047 1.95603 1.92750 1.93611 1.88301 1.87815 1.88027 1.93143 1.94305 1.94209 1.88074 1.87971 1.88427 1.94636 1.92844 1.95113 1.87580 1.88309 1.87579 -1.14433 1.01550 3.08697 1.11223 -1.01165 -3.01861 -0.98910 -3.11298 1.16325 3.08558 0.96170 -1.04526 3.11701 -1.02121 0.97526 -1.04810 1.09686 3.09333 1.14517 -2.99305 -0.99658 0.97788 3.07320 -1.09736 -1.06348 1.03184 -3.13873 2.99773 -1.19014 0.92248 -3.05897 1.09159 -0.95679 -0.95028 -3.08291 1.15190 1.07181 -1.06081 -3.10919 3.08842 0.96009 -1.05405 -1.05938 3.09547 1.08134 0.96992 -1.15841 3.11064 1.13328 -2.99363 -0.94000 -3.02439 -0.86811 1.18552 -1.01169 1.14459 -3.08496 -1.06268 1.03730 3.12076 3.06451 -1.11869 0.96478 1.00725 3.10723 -1.09249 -1.07845 1.01270 3.11551 1.09572 -3.09631 -0.99350 -3.12939 -1.03824 1.06457 -1.02627 -3.11140 1.08356 3.11267 1.02754 -1.06069 1.09086 -0.99426 -3.08250 0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00000 0.00005 -0.00002 -0.00008 -0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00006 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00011 0.00008 -0.00004 -0.00006 0.00005 0.00004 -0.00007 0.00003 -0.00006 -0.00009 0.00002 0.00012 -0.00003 0.00005 0.00000 0.00003 0.00000 0.00002 -0.00011 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00007 0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00012 -0.00002 0.00006 0.00000 0.00008 0.00007 -0.00009 -0.00016 0.00003 0.00012 0.00003 -0.00004 -0.00002 0.00004 -0.00001 0.00006 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00005 0.00005 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00028 0.00036 0.00023 0.00025 0.00024 0.00036 0.00021 0.00020 0.00032 0.00025 0.00024 0.00035 0.00016 0.00014 0.00016 0.00026 0.00024 0.00026 0.00028 0.00027 0.00029 0.00151 0.00155 0.00142 0.00144 0.00147 0.00135 0.00141 0.00144 0.00131 0.00082 0.00079 0.00090 0.00079 0.00076 0.00087 0.00083 0.00080 0.00090 -0.00068 -0.00072 -0.00069 -0.00064 -0.00069 -0.00066 -0.00076 -0.00081 -0.00077 -0.00052 -0.00051 -0.00045 -0.00046 -0.00046 -0.00040 -0.00050 -0.00050 -0.00044 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-0.00073 -0.00073 -0.00075 -0.00076 -0.00086 -0.00089 -0.00090 -0.00087 -0.00090 -0.00091 -0.00098 -0.00096 -0.00096 -0.00095 -0.00094 -0.00094 -0.00099 -0.00097 -0.00097 0.00011 0.00012 0.00012 0.00013 0.00014 0.00014 0.00015 0.00016 0.00016 2.82394 1.87454 2.94016 2.93852 2.90675 2.92195 2.09470 2.09518 2.92316 2.09241 2.10081 2.93392 2.09779 2.09978 2.92572 2.92441 2.10101 2.91913 2.09789 2.09236 2.08602 2.08650 2.08631 2.08819 2.09334 2.09004 2.09298 2.09047 2.09013 2.08803 2.08882 2.08921 1.88923 1.91087 1.88113 1.80302 1.97894 1.92602 1.95461 2.02390 1.87034 1.90173 1.89876 1.90174 1.86059 1.95519 1.91871 1.91848 1.91389 1.89016 1.86502 2.00672 1.89282 1.90697 1.89797 1.89904 1.85432 1.95769 1.92631 1.88016 1.92676 1.88583 1.88458 2.01876 1.89906 1.86953 1.90053 1.91568 1.85316 1.91408 1.94303 1.92607 1.89330 1.88564 1.90050 1.95598 1.92749 1.93611 1.88303 1.87820 1.88027 1.93148 1.94305 1.94205 1.88072 1.87969 1.88428 1.94641 1.92847 1.95113 1.87575 1.88307 1.87577 -1.14348 1.01641 3.08778 1.11339 -1.01052 -3.01734 -0.98786 -3.11176 1.16461 3.08659 0.96268 -1.04413 3.11736 -1.02082 0.97557 -1.04781 1.09719 3.09358 1.14575 -2.99243 -0.99604 0.97982 3.07523 -1.09548 -1.06145 1.03396 -3.13675 2.99947 -1.18831 0.92417 -3.05797 1.09261 -0.95567 -0.94926 -3.08186 1.15304 1.07275 -1.05985 -3.10812 3.08756 0.95916 -1.05499 -1.06027 3.09451 1.08037 0.96887 -1.15953 3.10951 1.13233 -2.99448 -0.94081 -3.02525 -0.86887 1.18480 -1.01257 1.14381 -3.08570 -1.06342 1.03654 3.12000 3.06365 -1.11958 0.96388 1.00638 3.10634 -1.09339 -1.07942 1.01174 3.11455 1.09477 -3.09725 -0.99444 -3.13038 -1.03921 1.06360 -1.02616 -3.11128 1.08368 3.11280 1.02768 -1.06055 1.09101 -0.99411 -3.08234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000008 0.005546 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.385900e-08 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 33 3 7 8 4 12 13 5 14 15 6 16 17 9 10 18 11 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4943 0.992 1.5559 1.5549 1.5382 1.5463 1.1085 1.1087 1.5469 1.1073 1.1117 1.5526 1.1101 1.1112 1.5482 1.5475 1.1118 1.5447 1.1102 1.1072 1.1039 1.1041 1.104 1.105 1.1078 1.106 1.1076 1.1062 1.1061 1.1049 1.1054 1.1056 -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 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 A57 A58 A59 A60 A61 2 1 1 1 3 3 7 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 6 6 16 5 5 5 9 9 10 2 2 2 11 11 19 2 2 2 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 33 3 7 8 7 8 8 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 9 10 18 10 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 108.2532 109.4878 107.7869 103.3147 113.3772 110.3458 111.9893 115.9555 107.1642 108.9639 108.7918 108.9579 106.6089 112.0191 109.937 109.915 109.66 108.2984 106.8639 114.9795 108.4466 109.262 108.7439 108.8085 106.2455 112.1716 110.3627 107.7281 110.3924 108.0531 107.978 115.6607 108.813 107.1171 108.8908 109.7614 106.1793 109.6573 111.3299 110.3684 108.4788 108.0359 108.889 112.0724 110.4374 110.9307 107.8887 107.61 107.7316 110.663 111.3283 111.2733 107.7583 107.6993 107.9609 111.518 110.4916 111.7915 107.4756 107.8931 107.4748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 1 1 1 7 7 7 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 10 10 10 18 18 18 5 5 5 9 9 9 18 18 18 2 2 2 19 19 19 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 7 8 4 12 13 4 12 13 4 12 13 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 9 10 18 9 10 18 9 10 18 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -65.5652 58.1836 176.8701 63.7258 -57.9635 -172.9538 -56.6712 -178.3606 66.6491 176.7908 55.1014 -59.8888 178.5916 -58.511 55.8782 -60.0518 62.8455 177.2347 65.6134 -171.4893 -57.1001 56.0284 176.0817 -62.8743 -60.9331 59.1202 -179.8358 171.757 -68.1897 52.8543 -175.2661 62.5433 -54.8202 -54.447 -176.6375 65.9989 61.4104 -60.7802 -178.1437 176.9533 55.0089 -60.3924 -60.6982 177.3574 61.956 55.5721 -66.3722 178.2264 64.932 -171.5224 -53.8581 -173.2846 -49.7389 67.9254 -57.9653 65.5804 -176.7554 -60.8873 59.4328 178.8066 175.5837 -64.0962 55.2776 57.7111 178.0312 -62.595 -61.7906 58.0237 178.5057 62.7804 -177.4054 -56.9234 -179.3009 -59.4866 60.9954 -58.8011 -178.2699 62.0832 178.3426 58.8738 -60.773 62.5016 -56.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,7,4,5,3,6,2,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434948 0.000000 2.400813 1.544215 0.000000 2.995605 2.589607 1.535729 0.000000 4.380793 3.933697 2.529742 1.533261 0.000000 5.418166 5.157843 3.921459 2.569878 1.539948 0.000000 2.400414 1.543343 2.593406 3.093544 4.516426 5.486978 0.000000 2.387719 1.534558 2.511079 3.914238 5.037532 6.417945 2.540403 0.000000 5.869434 5.478290 4.473452 3.067779 2.551987 1.529344 5.371831 6.826803 0.000000 6.748187 6.428095 5.040222 3.902189 2.512184 1.530772 6.863876 7.543271 2.501840 0.000000 3.796293 2.591188 3.195798 3.763809 4.901431 5.891307 1.521629 3.089896 5.578686 7.123973 0.000000 2.604159 2.164512 1.098351 2.143078 2.734413 4.178710 3.520002 2.727305 5.043906 5.115675 4.200635 0.000000 3.351525 2.175113 1.097065 2.159544 2.728736 4.172113 2.911245 2.719272 4.599957 5.112382 2.956878 1.761864 0.000000 3.390441 2.821693 2.155390 1.092861 2.154681 2.797024 2.735224 4.219734 2.701020 4.207946 3.214668 3.046323 2.503990 0.000000 2.692225 2.846223 2.177342 1.095333 2.157946 2.800314 3.412835 4.247645 3.404860 4.196344 4.413699 2.495385 3.073520 1.768202 0.000000 4.486566 4.203374 2.751471 2.155627 1.097479 2.163413 5.094231 5.129307 3.488875 2.713536 5.595748 2.497668 3.047765 3.055680 2.495905 0.000000 4.936459 4.186999 2.733878 2.158794 1.097834 2.167298 4.671048 5.104276 2.818285 2.736742 4.713021 3.044204 2.472856 2.500538 3.061182 1.760503 0.000000 5.274528 5.310213 4.225391 2.808854 2.157723 1.097372 5.700871 6.641493 2.142491 2.140503 6.353569 4.371705 4.720366 3.149207 2.593262 2.482986 3.063988 0.000000 2.646992 2.184591 2.860816 2.775500 4.219194 4.919782 1.096327 3.492556 4.647086 6.378670 2.151353 3.825270 3.317320 2.188248 2.943661 4.919773 4.513944 5.048245 0.000000 2.591342 2.160110 3.517249 4.065683 5.540545 6.470145 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|33 H 1S|2S 1.13228 0.85950 0.94010 0.91731 1.24256 1.21017 1.01485 0.44161 0.45406 0.23961 1.17446 0.81396 0.74608 0.45018 0.90450 0.83875 0.76793 0.02668 -0.03121 -0.06913 1.17427 0.81412 0.72387 0.62822 0.86242 0.92113 0.89209 0.04566 0.22646 0.16098 1.17423 0.81416 0.72212 0.61630 0.87108 0.92073 0.89033 0.06547 0.19836 0.16314 1.17429 0.81415 0.72498 0.62200 0.86415 0.91549 0.88754 0.03432 0.20421 0.14942 1.17431 0.81416 0.72599 0.52594 0.86240 0.86736 0.89334 0.02394 0.02812 0.11033 1.17426 0.81418 0.72549 0.63209 0.92769 0.86631 0.88549 0.19033 0.08764 0.18488 1.17420 0.81423 0.72680 0.69706 0.89594 0.92627 0.90872 0.19263 0.24301 0.19576 1.17423 0.81431 0.72690 0.68449 0.92378 0.87721 0.92046 0.23251 0.13837 0.24132 1.17424 0.81427 0.72705 0.68290 0.89092 0.91989 0.90759 0.17474 0.23315 0.20249 1.17420 0.81436 0.72507 0.67998 0.92833 0.90387 0.89703 0.24525 0.18361 0.17119 0.51561 0.26677 0.51835 0.28837 0.52353 0.24910 0.52061 0.28552 0.51916 0.28052 0.51799 0.28929 0.52245 0.27298 0.52094 0.27610 0.51593 0.25486 0.51212 0.25360 0.51484 0.27060 0.51349 0.25899 0.51799 0.26042 0.51457 0.27581 0.51528 0.27065 0.51485 0.27553 0.51622 0.26772 0.51601 0.26939 0.51619 0.25246 0.51484 0.26830 0.51663 0.25924 0.49985 0.17376 -1.1030 1.4750 -0.2716 1.8617 -76.1379 -75.0178 -70.6510 4.7937 -3.3501 2.0440 -2.2023 -1.0822 3.2846 4.7937 -3.3501 2.0440 7.5621 -9.4556 12.9559 -2.3988 9.1601 -4.1819 2.0081 -1.3516 -2.0837 8.5717 -3113.8659 -614.7025 -314.8418 10.6037 -37.5385 9.3506 6.0438 18.0233 -16.4807 -635.7707 -582.0385 -164.2279 14.8592 -3.1480 1.4991 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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,7,4,5,3,6,2,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494262 0.000000 2.490937 1.555877 0.000000 3.105222 2.630123 1.546255 0.000000 4.470142 3.986518 2.564611 1.546877 0.000000 5.510844 5.238144 3.975610 2.613769 1.552590 0.000000 2.463782 1.554944 2.599708 3.147978 4.607479 5.635119 0.000000 2.378559 1.538198 2.539881 3.959244 5.096821 6.497943 2.564187 0.000000 6.113616 5.686815 4.601376 3.178490 2.573280 1.548216 5.663334 7.039584 0.000000 6.794390 6.503016 5.099210 3.953039 2.545099 1.547546 7.041584 7.614216 2.541965 0.000000 3.886971 2.623814 3.172621 3.762441 4.955109 6.013664 1.544741 3.189385 5.813335 7.318976 0.000000 2.682303 2.160416 1.108474 2.173447 2.752150 4.205005 3.525744 2.701799 5.139158 5.104932 4.177477 0.000000 3.441831 2.184306 1.108721 2.175792 2.810521 4.277785 2.892601 2.769386 4.737917 5.266301 2.888456 1.777796 0.000000 3.548238 2.912487 2.187357 1.107257 2.184341 2.874441 2.842764 4.322915 2.853567 4.324923 3.240142 3.093215 2.516756 0.000000 2.755737 2.855743 2.190377 1.111674 2.169897 2.815222 3.431336 4.255947 3.508184 4.189892 4.396623 2.551249 3.099112 1.782136 0.000000 4.520080 4.200514 2.751770 2.170682 1.110100 2.179572 5.135455 5.111871 3.517426 2.688935 5.607582 2.473218 3.101653 3.089631 2.526211 0.000000 5.081217 4.293367 2.808054 2.182096 1.111157 2.181197 4.805883 5.237136 2.790636 2.819338 4.805909 3.089133 2.597009 2.526798 3.089700 1.776835 0.000000 5.261192 5.294203 4.218559 2.794614 2.167461 1.111803 5.732452 6.624018 2.167936 2.166359 6.368181 4.372114 4.769234 3.146119 2.537331 2.538239 3.084110 0.000000 2.679721 2.182586 2.859449 2.821176 4.308522 5.072639 1.110166 3.506842 4.958338 6.564614 2.174663 3.833513 3.307438 2.294663 2.936355 4.968424 4.643094 5.072379 0.000000 2.630212 2.158085 3.524114 4.138111 5.638412 6.633099 1.107247 2.747780 6.660393 8.063621 2.183762 4.307368 3.875384 3.869510 4.239193 6.100010 5.892868 6.627828 1.772992 0.000000 2.566077 2.174167 2.782116 4.220339 5.170424 6.602857 3.512144 1.103885 7.365431 7.582571 4.221331 2.479973 3.131735 4.822401 4.413359 4.945933 5.384047 6.674808 4.325423 3.715504 0.000000 3.372340 2.195606 2.792853 4.270373 5.245864 6.710358 2.897488 1.104133 7.159836 7.746168 2.950444 3.044840 2.563579 4.531672 4.809161 5.321195 5.149601 7.009178 3.916728 3.215893 1.791732 0.000000 2.636415 2.183372 3.505359 4.796586 6.058571 7.388961 2.760677 1.104040 7.849022 8.581990 3.471218 3.721948 3.782399 5.043517 4.960881 6.114846 6.247870 7.433221 3.742022 2.483545 1.786656 1.796464 0.000000 5.544796 5.149052 4.316275 2.883153 2.860515 2.214460 4.903212 6.582970 1.105026 3.518282 5.117453 5.022277 4.534741 2.262706 3.130967 3.889881 3.175958 2.517231 4.086422 5.837398 7.028160 6.761525 7.284062 0.000000 6.590361 5.925202 4.762274 3.552890 2.825228 2.195862 5.844791 7.160928 1.107751 2.826307 5.706705 5.346485 4.636857 3.146408 4.157855 3.798944 2.585778 3.095894 5.269583 6.894667 7.535372 7.109507 8.014384 1.788911 0.000000 7.006897 6.699122 5.655378 4.184465 3.535725 2.200830 6.631195 8.088467 1.106007 2.761761 6.817150 6.147337 5.838106 3.863978 4.342360 4.357232 3.801000 2.532521 5.840170 7.583358 8.396442 8.247415 8.871346 1.784330 1.787916 0.000000 7.268662 6.761401 5.282240 4.301554 2.812487 2.198003 7.255214 7.769029 2.818479 1.107558 7.307347 5.331205 5.215492 4.584417 4.783096 3.027874 2.633149 3.096665 6.873311 8.326648 7.776703 7.743398 8.781812 3.851663 2.651203 3.131375 0.000000 6.755995 6.584993 5.165673 4.203305 2.791542 2.205440 7.344656 7.579329 3.514614 1.106236 7.742076 4.932880 5.418475 4.814084 4.327714 2.471329 3.190413 2.516289 6.956973 8.329932 7.387638 7.767384 8.566897 4.383754 3.847629 3.780292 1.788248 0.000000 7.599091 7.399593 6.065197 4.796598 3.517950 2.204608 7.836862 8.589117 2.779811 1.106053 8.138949 6.115822 6.276202 5.047662 4.902089 3.721612 3.830840 2.525255 7.248474 8.835397 8.582737 8.759877 9.520471 3.788726 3.169857 2.539098 1.787428 1.789336 0.000000 4.241521 2.900100 3.541498 4.469217 5.578938 6.787978 2.204366 2.891608 6.708164 8.000751 1.104938 4.382223 3.096162 4.130036 5.140575 6.096040 5.335079 7.186685 3.106769 2.560494 3.934779 2.365606 3.092628 6.099217 6.526710 7.748923 7.917037 8.340541 8.891879 0.000000 4.654869 3.567065 4.181251 4.538618 5.732849 6.613196 2.191697 4.161150 6.180437 7.964474 1.105360 5.222109 3.930310 3.817683 5.099344 6.490472 5.581052 6.947638 2.510031 2.509888 5.228418 3.950914 4.251794 5.374923 6.058354 7.100191 7.951105 8.489608 8.697363 1.782205 0.000000 4.275390 2.929182 2.894212 3.288339 4.233251 5.269158 2.208279 3.639980 5.012651 6.485733 1.105569 3.931887 2.370300 2.705254 4.128558 4.969780 3.918457 5.776452 2.541946 3.114818 4.534194 3.282000 4.186833 4.438835 4.771471 6.041513 6.372272 6.970727 7.312491 1.787125 1.782704 0.000000 0.991954 2.036005 2.701236 2.778204 4.176803 4.983915 2.609063 3.256708 5.508448 6.346142 4.079288 3.029685 3.721406 3.123239 2.171133 4.347908 4.916399 4.612240 2.391915 2.877464 3.500773 4.158983 3.533001 4.878797 6.104062 6.320310 6.914650 6.382753 7.052145 4.658037 4.724874 4.371764 0.000000 1.8375053 0.4235617 0.3895357 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5735 LenP2D= 19172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.72D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.442990320661 -468.560711698488 -0.117721377827 -468.827652295693 -0.266940597206 -468.829660959298 -0.002008663604 -468.833245116961 -0.003584157663 -468.833283579930 -0.000038462969 -468.833286713881 -0.000003133951 -468.833217022892 0.000069690989 -468.833217168413 -0.000000145521 -468.833217167054 0.000000001359 -468.833217184233 -0.000000017179 -468.833217184712 -0.000000000478 -468.833217184769 -0.000000000057 -468.833217184770 0.000000000000 -468.833217185 14 4.668700884192e+02 -2.433849752696e+03 8.260598158710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73182476. IVT= 92536 IEndB= 92536 NGot= 2818572288 MDV= 2747251673 LenX= 2747251673 LenY= 2747227516 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.33952942e-01 5.80300422e-01 -1.06864253e-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 33 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018215714 -0.025290935 0.014510652 -0.002007886 0.008216076 -0.019408972 -0.003498228 0.005637956 0.001226085 0.001577293 -0.000141697 -0.010699112 0.000093479 0.001911269 0.008964948 -0.002036210 0.000178530 -0.007565434 0.005410132 0.001051082 -0.001643827 0.003300176 -0.004032381 0.005536348 0.000784113 0.001654265 0.004745148 -0.002456062 -0.003429399 0.001986675 -0.001880641 0.005087670 -0.000488502 0.003652097 -0.006109743 -0.001168547 -0.000918798 0.003588651 -0.006539163 -0.000307576 0.008235811 0.002706407 -0.000175204 -0.004194261 0.008153926 -0.000596193 -0.007563776 -0.001891409 -0.000605820 0.003900660 -0.006937455 0.000928218 -0.004528018 0.007306815 -0.009006837 0.000522560 0.003973466 0.006409084 -0.004058488 0.002350622 -0.003124712 -0.005310164 -0.000532455 -0.001623606 0.003331847 -0.004456235 0.005314157 0.002847951 0.002832753 0.005491114 0.003402739 0.003767442 0.001028912 0.003908510 -0.006439776 -0.006229510 0.002072605 0.002194080 0.000110325 0.003608235 -0.006260843 -0.000907386 -0.007087125 -0.002461249 -0.006622724 0.001772588 0.002611873 0.004459843 -0.001479096 -0.004763619 0.000651249 0.007121212 0.000915808 -0.005734405 0.000672726 -0.005343544 -0.009694110 0.004502141 0.012817097 0.025290935 0.006040491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.840599825554 -468.840616754937 -0.000016929383 -468.840616724593 0.000000030344 -468.840616787973 -0.000000063380 -468.840616789908 -0.000000001935 -468.840616790285 -0.000000000377 -468.840616790285 0.000000000000 -468.840616790 7 4.662236741076e+02 -2.413292403277e+03 8.161933349820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73182476. IVT= 92536 IEndB= 92536 NGot= 2818572288 MDV= 2747251673 LenX= 2747251673 LenY= 2747227516 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= 11935 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 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 -18.743874 -9.949210 -9.899170 -9.891524 -9.890776 -9.887480 -9.886532 -9.884866 -9.879030 -9.878326 -9.874092 -0.910992 -0.735719 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|33 H 1S|2S 1.13239 0.85941 0.94599 0.93140 1.20910 1.19794 1.01855 0.42909 0.46684 0.27305 1.17456 0.81393 0.74515 0.48134 0.89616 0.82571 0.75185 0.03237 -0.01486 -0.04307 1.17430 0.81415 0.72254 0.64240 0.85554 0.91869 0.88515 0.04548 0.20852 0.15929 1.17429 0.81418 0.72146 0.62781 0.86277 0.91171 0.88284 0.06719 0.19806 0.15282 1.17433 0.81418 0.72377 0.63362 0.85622 0.91033 0.88034 0.03467 0.18957 0.15058 1.17436 0.81418 0.72470 0.54524 0.85403 0.85741 0.88775 0.02023 0.02801 0.11771 1.17431 0.81421 0.72469 0.63760 0.92245 0.85520 0.87756 0.18779 0.07525 0.17413 1.17423 0.81424 0.72647 0.69904 0.89303 0.91880 0.90421 0.19183 0.22944 0.19086 1.17427 0.81434 0.72552 0.69214 0.91655 0.86841 0.91426 0.23534 0.14022 0.23391 1.17428 0.81430 0.72536 0.69549 0.88427 0.91012 0.90308 0.17527 0.22610 0.20666 1.17425 0.81439 0.72371 0.69126 0.92036 0.89438 0.89043 0.24009 0.18615 0.17931 0.51150 0.28037 0.51295 0.29463 0.51678 0.26449 0.51409 0.31430 0.51381 0.29404 0.51257 0.30063 0.51643 0.29188 0.51514 0.28894 0.51219 0.26669 0.50894 0.25984 0.51080 0.28596 0.50968 0.26404 0.51330 0.26832 0.50985 0.28602 0.51115 0.27654 0.51010 0.28389 0.51158 0.27435 0.51126 0.27654 0.51162 0.26353 0.51050 0.27272 0.51217 0.26768 0.49163 0.18970 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 33 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.463749 0.336844 -0.426081 -0.413137 -0.367591 -0.023625 -0.443193 -0.742143 -0.714971 -0.714918 -0.714325 0.208134 0.192424 0.218735 0.171611 0.192155 0.186795 0.191690 0.195920 0.221119 0.231217 0.203242 0.226284 0.218382 0.204135 0.212307 0.206013 0.214070 0.212206 0.224846 0.216779 0.220148 0.318675 0.00000 -4.94512693e-01 5.83347663e-01 -1.65987002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2569 1.4827 -0.4219 1.9891 -76.2603 -75.3434 -71.0659 4.9081 -3.5284 1.8518 -2.0371 -1.1202 3.1573 4.9081 -3.5284 1.8518 4.4599 -9.1822 12.2740 -3.1082 9.7227 -5.3661 0.7060 -2.0188 -2.2304 8.3363 -3245.1110 -640.9572 -313.4768 14.5706 -34.4929 15.0076 8.1231 16.4343 -16.8441 -668.7632 -605.2647 -166.6901 14.9629 -3.8947 1.5166 0 -468.8406168 6.991E-9 1.576E-5 -1.5144994,-0.8328567,2.3473561,3.6490384,-2.6233039,1.3767735 C01 [X(C10H22O1)] -0.4945127 0.5833477 -0.165987 @ 0.000006027 -0.000052413 0.000063045 -0.000019944 0.000052245 -0.000093595 0.000011345 -0.000004061 0.000035478 -0.000001381 -0.000013107 -0.000006344 -0.000007011 0.000003359 0.000005535 -0.000003129 -0.000019675 -0.000016756 0.000000673 -0.000000607 0.000017341 -0.000003684 -0.000012411 0.000013430 0.000007473 0.000018151 -0.000000532 0.000004835 0.000010262 0.000003920 0.000004073 0.000005034 0.000001482 -0.000005345 0.000012041 -0.000004219 0.000003131 -0.000006068 -0.000005224 -0.000000387 -0.000005484 -0.000005724 -0.000004564 0.000008236 0.000000142 -0.000001458 0.000007714 -0.000006791 -0.000003683 0.000001289 0.000007232 -0.000000706 0.000004440 -0.000006700 0.000013613 -0.000006984 -0.000001249 -0.000011168 -0.000000290 0.000000651 0.000003973 0.000005248 -0.000008744 0.000000084 -0.000003488 0.000008257 -0.000007093 -0.000004805 0.000004241 -0.000004402 -0.000005717 0.000000795 0.000002755 -0.000001254 0.000008051 0.000004721 -0.000000165 -0.000005228 -0.000006078 0.000000533 0.000002357 -0.000002580 0.000009051 -0.000008464 0.000004276 0.000000199 -0.000005238 -0.000002770 0.000002979 0.000010146 0.000003463 -0.000005439 -0.000001617 0.000009946 0.000003314 0.000008883 0.000004994 -0.000002127 -0.000014563 136.1064 AuxInfo=1/0/N:11,9,10,8,7,4,5,3,6,2,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000006548 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,10,8,7,4,5,3,6,2,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32096.inp" -scrdir="/scratch/" chk=000006548-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006548 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 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 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| 0.000097 0.000017 0.029123 0.010392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.770142e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.0347931481 154 352 154 45 45 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 33 33 33 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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,7,4,5,3,6,2,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494262 0.000000 2.490937 1.555876 0.000000 3.105222 2.630123 1.546256 0.000000 4.470142 3.986519 2.564611 1.546877 0.000000 5.510844 5.238144 3.975611 2.613768 1.552590 0.000000 2.463782 1.554945 2.599708 3.147978 4.607479 5.635119 0.000000 2.378559 1.538197 2.539881 3.959244 5.096821 6.497943 2.564187 0.000000 6.113616 5.686815 4.601376 3.178489 2.573279 1.548216 5.663334 7.039584 0.000000 6.794389 6.503016 5.099211 3.953038 2.545099 1.547545 7.041583 7.614216 2.541965 0.000000 3.886971 2.623814 3.172620 3.762441 4.955109 6.013664 1.544741 3.189385 5.813334 7.318976 0.000000 2.682303 2.160415 1.108475 2.173448 2.752151 4.205006 3.525744 2.701799 5.139158 5.104932 4.177477 0.000000 3.441831 2.184306 1.108722 2.175793 2.810522 4.277786 2.892600 2.769386 4.737917 5.266301 2.888456 1.777796 0.000000 3.548237 2.912487 2.187357 1.107257 2.184341 2.874441 2.842763 4.322915 2.853567 4.324924 3.240141 3.093215 2.516756 0.000000 2.755737 2.855743 2.190376 1.111674 2.169897 2.815223 3.431335 4.255947 3.508184 4.189892 4.396622 2.551250 3.099112 1.782136 0.000000 4.520079 4.200513 2.751770 2.170681 1.110100 2.179572 5.135454 5.111871 3.517426 2.688935 5.607581 2.473218 3.101653 3.089631 2.526211 0.000000 5.081217 4.293366 2.808055 2.182095 1.111157 2.181197 4.805883 5.237136 2.790636 2.819338 4.805909 3.089132 2.597009 2.526798 3.089700 1.776835 0.000000 5.261192 5.294203 4.218560 2.794613 2.167460 1.111803 5.732452 6.624018 2.167936 2.166359 6.368181 4.372114 4.769234 3.146119 2.537332 2.538239 3.084110 0.000000 2.679720 2.182587 2.859448 2.821176 4.308522 5.072639 1.110166 3.506842 4.958337 6.564614 2.174663 3.833513 3.307438 2.294662 2.936354 4.968423 4.643093 5.072379 0.000000 2.630212 2.158085 3.524113 4.138111 5.638412 6.633098 1.107247 2.747779 6.660392 8.063620 2.183762 4.307368 3.875383 3.869509 4.239192 6.100009 5.892868 6.627828 1.772992 0.000000 2.566077 2.174167 2.782116 4.220340 5.170425 6.602857 3.512144 1.103885 7.365431 7.582571 4.221330 2.479973 3.131735 4.822401 4.413359 4.945933 5.384046 6.674808 4.325423 3.715503 0.000000 3.372341 2.195607 2.792853 4.270374 5.245865 6.710359 2.897488 1.104133 7.159836 7.746168 2.950444 3.044840 2.563579 4.531672 4.809161 5.321195 5.149602 7.009178 3.916729 3.215893 1.791731 0.000000 2.636416 2.183372 3.505359 4.796586 6.058572 7.388962 2.760677 1.104040 7.849022 8.581990 3.471218 3.721948 3.782399 5.043517 4.960881 6.114846 6.247871 7.433222 3.742022 2.483544 1.786656 1.796464 0.000000 5.544795 5.149053 4.316276 2.883153 2.860515 2.214460 4.903212 6.582971 1.105026 3.518282 5.117452 5.022278 4.534741 2.262707 3.130967 3.889881 3.175958 2.517231 4.086422 5.837398 7.028160 6.761526 7.284062 0.000000 6.590361 5.925202 4.762274 3.552889 2.825227 2.195863 5.844790 7.160928 1.107751 2.826307 5.706704 5.346485 4.636857 3.146409 4.157855 3.798944 2.585778 3.095894 5.269582 6.894666 7.535372 7.109507 8.014384 1.788911 0.000000 7.006896 6.699122 5.655378 4.184464 3.535724 2.200829 6.631194 8.088467 1.106007 2.761761 6.817150 6.147337 5.838105 3.863978 4.342360 4.357231 3.800999 2.532520 5.840170 7.583358 8.396441 8.247415 8.871346 1.784329 1.787916 0.000000 7.268662 6.761401 5.282240 4.301554 2.812486 2.198003 7.255213 7.769029 2.818479 1.107558 7.307346 5.331205 5.215492 4.584417 4.783096 3.027874 2.633149 3.096665 6.873311 8.326647 7.776703 7.743398 8.781812 3.851663 2.651203 3.131375 0.000000 6.755995 6.584993 5.165673 4.203305 2.791542 2.205440 7.344655 7.579328 3.514615 1.106236 7.742076 4.932880 5.418475 4.814085 4.327714 2.471329 3.190413 2.516289 6.956973 8.329932 7.387638 7.767384 8.566897 4.383755 3.847630 3.780292 1.788248 0.000000 7.599092 7.399593 6.065197 4.796598 3.517950 2.204608 7.836862 8.589117 2.779811 1.106054 8.138949 6.115823 6.276202 5.047663 4.902090 3.721613 3.830840 2.525255 7.248474 8.835397 8.582738 8.759878 9.520471 3.788726 3.169857 2.539098 1.787429 1.789337 0.000000 4.241520 2.900100 3.541498 4.469217 5.578938 6.787979 2.204366 2.891608 6.708164 8.000751 1.104939 4.382223 3.096162 4.130036 5.140575 6.096040 5.335079 7.186685 3.106769 2.560493 3.934779 2.365606 3.092628 6.099218 6.526710 7.748923 7.917037 8.340540 8.891879 0.000000 4.654869 3.567065 4.181251 4.538619 5.732849 6.613196 2.191697 4.161151 6.180436 7.964474 1.105360 5.222109 3.930310 3.817683 5.099344 6.490471 5.581052 6.947638 2.510031 2.509888 5.228418 3.950914 4.251793 5.374923 6.058353 7.100191 7.951105 8.489608 8.697364 1.782205 0.000000 4.275390 2.929182 2.894213 3.288339 4.233251 5.269158 2.208279 3.639980 5.012651 6.485732 1.105569 3.931887 2.370300 2.705254 4.128558 4.969779 3.918457 5.776452 2.541946 3.114818 4.534195 3.282001 4.186834 4.438835 4.771470 6.041513 6.372271 6.970727 7.312491 1.787126 1.782704 0.000000 0.991954 2.036005 2.701235 2.778204 4.176803 4.983915 2.609063 3.256708 5.508448 6.346142 4.079288 3.029685 3.721406 3.123239 2.171132 4.347907 4.916398 4.612241 2.391915 2.877464 3.500773 4.158983 3.533002 4.878797 6.104062 6.320310 6.914650 6.382753 7.052145 4.658036 4.724874 4.371765 0.000000 C10H22O 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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,7,4,5,3,6,2,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8375055 0.4235617 0.3895357 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= 6105 NPrTT= 29700 LenC2= 5735 LenP2D= 19172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.72D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.471974438198 -468.578539410058 -0.106564971860 -468.831926294357 -0.253386884299 -468.836039275078 -0.004112980720 -468.840517820269 -0.004478545191 -468.840559123688 -0.000041303420 -468.840562616405 -0.000003492716 -468.840615321749 -0.000052705344 -468.840615517533 -0.000000195784 -468.840615515160 0.000000002373 -468.840615547785 -0.000000032625 -468.840615549214 -0.000000001429 -468.840615549289 -0.000000000076 -468.840615549303 -0.000000000013 -468.840615549 14 4.662236874608e+02 -2.413292447459e+03 8.161933513011e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182740. IVT= 92800 IEndB= 92800 NGot= 2818572288 MDV= 2747251409 LenX= 2747251409 LenY= 2747227252 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= 11935 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099419. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.90D-15 1.00D-09 XBig12= 9.27D+01 1.77D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.90D-15 1.00D-09 XBig12= 6.14D+00 2.39D-01. 99 vectors produced by pass 2 Test12= 4.90D-15 1.00D-09 XBig12= 1.63D-02 1.40D-02. 99 vectors produced by pass 3 Test12= 4.90D-15 1.00D-09 XBig12= 2.10D-06 1.05D-04. 34 vectors produced by pass 4 Test12= 4.90D-15 1.00D-09 XBig12= 4.98D-11 1.06D-06. 3 vectors produced by pass 5 Test12= 4.90D-15 1.00D-09 XBig12= 1.69D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 433 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.230 0.153 107.054 -2.126 1.055 100.300 172.220 -2.128 169.409 -2.171 -3.617 171.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1082.500S 2017-04-14T12:06:39.000+02:00 -18.74388 -9.94921 -9.89917 -9.89152 -9.89078 -9.88748 -9.88653 -9.88487 -9.87903 -9.87833 -9.87409 -0.91099 -0.73572 -0.71802 -0.68017 -0.65167 -0.60950 -0.60321 -0.56778 -0.53745 -0.49600 -0.48811 -0.43861 -0.41581 -0.41065 -0.39403 -0.38826 -0.37271 -0.35756 -0.35489 -0.34161 -0.33362 -0.33215 -0.32466 -0.31950 -0.31033 -0.30790 -0.29184 -0.28892 -0.28461 -0.27343 -0.27181 -0.26901 -0.25432 -0.20652 0.04678 0.07622 0.08207 0.09415 0.10437 0.11203 0.11633 0.11900 0.12774 0.13062 0.14009 0.14257 0.14778 0.14922 0.15411 0.15836 0.16895 0.17287 0.18111 0.18764 0.19563 0.20034 0.20306 0.20743 0.21054 0.21706 0.22384 0.23060 0.24400 0.24881 0.25571 0.26073 0.26296 0.27794 0.28596 0.29703 0.30836 0.31859 0.33281 0.34107 0.34292 0.35575 0.35638 0.36676 0.38187 0.39679 0.40678 0.41773 0.42955 0.43948 0.46068 0.46568 0.47219 0.49518 0.49794 0.50524 0.53322 0.55803 0.56235 0.59223 0.61625 0.70199 0.75138 0.78229 0.84901 0.86399 0.87993 0.90183 0.91647 0.92863 0.95619 0.97171 0.99706 1.00295 1.02003 1.03253 1.04943 1.06258 1.07035 1.08352 1.10025 1.10265 1.11712 1.12525 1.13588 1.15663 1.16915 1.19157 1.20527 1.21133 1.24246 1.28290 1.30649 1.32461 1.36750 1.39888 1.50922 1.72069 22.46411 22.52746 22.58692 22.61765 22.63849 22.65651 22.66480 22.67000 22.68390 22.69873 41.54552 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 33 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.463748 0.336841 -0.426074 -0.413136 -0.367582 -0.023618 -0.443178 -0.742142 -0.714996 -0.714924 -0.714336 0.208132 0.192421 0.218732 0.171609 0.192153 0.186793 0.191690 0.195917 0.221117 0.231217 0.203242 0.226284 0.218388 0.204142 0.212312 0.206015 0.214072 0.212206 0.224848 0.216780 0.220148 0.318675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.145073 0.336841 -0.025521 -0.022795 0.011364 0.168072 -0.026144 -0.081399 -0.080154 -0.082631 -0.052560 0.00000 -4.94073748e-01 5.82001261e-01 -1.71963643e-01 1.30229947e+02 1.52904160e-01 1.07054332e+02 -2.12617368e+00 1.05501920e+00 1.00299969e+02 -13.5868 -0.0007 -0.0006 0.0006 3.3064 11.5228 31.1912 39.7506 77.4593 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 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|A|A|A 27.8410 39.0190 77.4144 90.0430 102.3339 136.7096 179.7868 197.9004 207.3533 229.2138 241.2354 248.6984 267.8353 290.8790 332.7609 352.9399 377.1763 405.0460 432.2278 457.0243 472.0345 528.1551 718.7668 730.1857 776.4167 804.0342 827.2310 872.3721 913.0382 914.1062 939.1713 953.0273 973.1566 991.8073 1017.3615 1041.3158 1053.7928 1063.6132 1074.0706 1106.6412 1138.7461 1164.3374 1176.4819 1197.7622 1220.9074 1237.7147 1266.7995 1284.5790 1292.0621 1300.7057 1318.0618 1333.0240 1335.3421 1347.3391 1368.3517 1377.3007 1385.9486 1388.4540 1393.7517 1447.1674 1453.7677 1462.6814 1465.6326 1469.2783 1470.6566 1473.9870 1480.3808 1481.7320 1483.8652 1488.2248 1489.8346 2945.1345 2948.4487 2956.5294 2965.4772 2966.8088 2970.1436 2973.7776 2980.9102 2991.9444 2998.8394 3018.0258 3026.5053 3042.3485 3057.1822 3064.6491 3067.3188 3072.5428 3073.0481 3078.1072 3093.0554 3093.6160 3544.4532 2.6229 2.9693 2.5231 2.6104 1.7674 1.9887 1.0609 1.9019 1.2379 1.9545 1.1419 1.8103 2.1238 1.0819 2.3464 2.6633 2.2177 2.7662 2.3130 2.4671 2.8606 2.7698 3.1310 1.1640 1.2350 2.0078 1.8813 1.9839 1.5390 1.3041 1.7356 1.3892 1.8306 1.5723 1.5751 3.2316 1.7207 2.3127 1.6756 1.6023 2.1488 2.1703 1.7651 1.7294 1.6775 1.3056 1.4363 1.3423 1.3138 1.1243 1.4975 1.4127 1.4567 1.5824 1.5260 1.2292 1.3654 1.2102 1.2145 1.0781 1.0727 1.0588 1.0629 1.0476 1.0621 1.0855 1.0537 1.0545 1.0526 1.0612 1.0516 1.0623 1.0723 1.0707 1.0355 1.0632 1.0367 1.0586 1.0365 1.0358 1.0946 1.1005 1.0970 1.1023 1.0992 1.0989 1.0993 1.0986 1.0989 1.1002 1.0995 1.0995 1.0654 0.0012 0.0027 0.0089 0.0125 0.0109 0.0219 0.0202 0.0439 0.0314 0.0605 0.0392 0.0660 0.0898 0.0539 0.1531 0.1955 0.1859 0.2674 0.2546 0.3036 0.3755 0.4552 0.9530 0.3656 0.4386 0.7647 0.7585 0.8896 0.7559 0.6420 0.9019 0.7434 1.0214 0.9112 0.9605 2.0646 1.1258 1.5415 1.1389 1.1562 1.6417 1.7335 1.4395 1.4618 1.4733 1.1785 1.3580 1.3050 1.2922 1.1207 1.5328 1.4790 1.5304 1.6924 1.6834 1.3738 1.5453 1.3746 1.3900 1.3303 1.3357 1.3347 1.3452 1.3324 1.3534 1.3896 1.3605 1.3640 1.3655 1.3848 1.3752 5.4289 5.4924 5.5143 5.3654 5.5135 5.3881 5.5159 5.4267 5.4630 5.7999 5.9056 5.9203 6.0114 6.0531 6.0811 6.0938 6.1105 6.1140 6.1418 6.1977 6.1997 7.8858 0.2492 0.3368 0.3154 0.0339 0.3568 2.3046 4.4768 0.1686 0.0515 3.2043 1.4686 3.1724 0.9571 138.9042 4.3031 6.5750 0.7881 8.6861 2.0320 1.8916 6.4607 4.4035 4.0980 4.3965 10.9730 7.7618 0.9342 23.5354 1.1140 6.3462 4.2544 0.6135 22.9623 4.1791 8.8227 0.7973 3.0603 1.0938 3.2144 41.3160 13.4386 15.9213 11.1834 9.2952 11.5209 13.7096 3.1193 10.1781 8.9504 5.7424 17.6965 2.8755 3.0032 0.8665 8.6157 17.5872 32.4184 22.3949 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