Gaussian 09 GINC-KIMIK2031 CBGUSER 000102992 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,9,8,7,10,11,6,5,12,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3/rA:30OOOCCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s4s5;s4;s6s8;s2s4;s3s4;s2s3;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6696.inp" -scrdir="/scratch/" chk=000102992.chk nprocshared=4 mem=7GB #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 000102992 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 16 16 16 12 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 15.9949146 15.9949146 15.9949146 12.0000000 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 0 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 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 (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 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 5 6 10 12 11 12 7 8 10 11 6 7 15 9 16 17 18 9 19 20 21 22 23 24 25 26 13 27 14 28 29 30 1.4416 1.4283 1.4295 1.4275 1.4278 1.4279 1.5528 1.5457 1.5467 1.5454 1.5048 1.4986 1.0806 1.4917 1.0809 1.0966 1.098 1.5297 1.0985 1.0972 1.0963 1.096 1.0972 1.0944 1.0957 1.0975 1.4903 1.0988 1.3372 1.0873 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 7 8 8 10 1 1 6 6 7 1 1 5 5 9 4 4 4 5 5 17 4 4 4 9 9 19 6 6 6 8 8 21 2 2 2 4 4 23 3 3 3 4 4 25 2 2 2 3 3 13 12 12 14 13 13 29 2 3 4 4 4 4 4 4 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 12 12 8 10 11 10 11 11 7 15 7 15 15 9 16 9 16 16 5 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 4 23 24 23 24 24 4 25 26 25 26 26 3 13 27 13 27 27 14 28 28 29 30 30 111.1432 110.7815 109.4789 110.2965 108.9073 111.4387 109.171 107.4892 113.2899 117.2676 121.6538 119.8613 114.1941 115.6586 117.7626 120.5621 119.4183 113.6475 113.1024 110.6479 109.9188 108.8458 108.2204 105.8178 113.4038 108.9992 110.4234 108.8183 108.721 106.2136 113.3482 108.5323 109.5471 109.3169 109.4712 106.3847 111.025 108.6552 106.9672 111.1033 111.7978 107.0992 110.8888 107.7022 108.7133 111.073 111.3224 106.9804 112.2506 108.072 109.1515 108.0445 109.2121 110.0898 124.0345 117.5451 118.4204 120.4125 121.6204 117.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 10 10 10 12 12 12 11 11 11 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 7 7 15 15 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 16 16 16 4 4 4 19 19 19 20 20 20 2 2 3 3 27 27 12 12 28 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 10 10 10 12 12 12 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 4 23 24 3 13 27 4 25 26 2 13 27 5 17 18 5 17 18 5 17 18 9 19 20 9 19 20 9 19 20 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 9 16 9 16 4 17 18 4 17 18 4 17 18 8 21 22 8 21 22 8 21 22 6 21 22 6 21 22 6 21 22 14 28 14 28 14 28 29 30 29 30 56.8286 -65.6433 179.0501 -60.5068 -179.555 60.7218 -57.9699 -179.6917 64.727 61.0458 -179.8898 -60.148 -47.2421 -169.6568 73.8319 75.7262 -46.6885 -163.1998 -166.5394 71.0459 -45.4655 61.8413 -59.5421 -175.8583 -60.4469 178.1698 61.8536 -179.024 59.5926 -56.7236 65.7935 -173.1648 -53.5754 -172.3907 -51.349 68.2404 -52.8114 68.2302 -172.1804 -66.0517 53.6737 172.7766 174.4593 -65.8153 53.2875 53.4439 173.1693 -67.7278 -3.9953 -154.1944 151.3873 1.1882 85.7573 -150.8286 -36.2729 20.1769 143.5911 -101.8532 -136.4923 -13.0781 101.4776 -51.3702 -173.0187 71.2133 16.0738 -105.5747 138.6574 167.8715 46.223 -69.5449 -45.4578 75.7504 -168.0834 76.0269 -162.7648 -46.5987 -168.6985 -47.4903 68.6759 -119.1314 60.8558 119.1858 -60.827 -0.0013 179.9859 179.996 -0.0103 0.0089 -179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6372 LenP2D= 21898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.03D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00567 0.00594 0.00871 0.01209 0.01335 0.01768 0.01897 0.02187 0.02245 0.02918 0.02929 0.03093 0.03289 0.03742 0.03798 0.04222 0.04439 0.04839 0.04917 0.05353 0.05448 0.05814 0.05854 0.06662 0.06931 0.07203 0.08019 0.08341 0.08362 0.08688 0.09496 0.09991 0.10136 0.11474 0.11683 0.11702 0.12198 0.12916 0.13174 0.13979 0.14427 0.15405 0.15592 0.15940 0.16003 0.16035 0.16372 0.18975 0.20020 0.21334 0.22469 0.23925 0.26615 0.26735 0.27408 0.27590 0.28275 0.29200 0.29865 0.31991 0.32812 0.33838 0.33883 0.33945 0.33974 0.33993 0.34032 0.34084 0.34101 0.34155 0.34254 0.34345 0.35063 0.35279 0.35476 0.35624 0.35904 0.36555 0.38713 0.38979 0.40096 0.42535 0.58773 RFO step: Lambda=-5.58809741D-08. 1 2 0.00033473 0.00000012 0.00000050 0.00000050 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.88240 2.85801 2.79379 2.77799 2.79382 2.77086 2.94241 2.93470 2.93852 2.92936 2.84030 2.87644 2.07526 2.87057 2.07765 2.08836 2.09255 2.92429 2.09201 2.09488 2.09506 2.09193 2.10561 2.08204 2.08376 2.10660 2.83609 2.11193 2.55712 2.07286 2.06940 2.07321 1.93019 1.91892 1.93825 1.91891 1.92346 1.92439 1.89908 1.85801 2.01910 1.95074 2.12919 2.05449 2.02830 2.01525 1.97358 2.10238 2.06543 2.02733 1.99565 1.89118 1.91780 1.91167 1.88247 1.86047 1.96916 1.89540 1.91877 1.89878 1.90678 1.87234 1.95756 1.89304 1.90431 1.93340 1.91481 1.85778 1.94442 1.91109 1.82432 1.91776 1.95943 1.90436 1.95142 1.83681 1.90607 1.94679 1.91832 1.90223 1.93026 1.88595 1.89336 1.88814 1.89822 1.96825 2.15613 2.00397 2.12309 2.11984 2.12551 2.03784 1.02506 -1.09994 -3.13811 -1.06175 -3.12538 1.01867 -1.04066 3.12612 1.08623 1.06279 3.12509 -1.01469 -0.69120 -2.82854 1.42822 1.44340 -0.69394 -2.72036 -2.79697 1.34888 -0.67754 1.06175 -1.04467 -3.08829 -1.06967 3.10709 1.06348 -3.10133 1.07544 -0.96818 1.13045 -3.03161 -0.90895 -3.00995 -0.88882 1.23384 -0.95282 1.16831 -2.99221 -1.11561 0.93586 3.04775 3.03847 -1.19325 0.91864 0.96469 3.01616 -1.15514 -0.01422 -2.70071 2.71578 0.02929 1.39895 -2.75809 -0.73980 0.19146 2.31760 -1.94730 -2.54431 -0.41817 1.60012 -0.86840 -3.00935 1.25689 0.34765 -1.79330 2.47293 3.04363 0.90268 -1.11427 -0.87169 1.24624 -2.99095 1.23280 -2.93245 -0.88646 -3.01156 -0.89363 1.15236 -2.07359 1.06835 2.11922 -1.02203 0.01904 -3.12221 3.14078 -0.00042 -0.00119 3.14080 -0.00005 -0.00003 0.00001 0.00008 0.00001 0.00006 -0.00002 0.00000 0.00004 0.00002 -0.00003 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 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 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00017 -0.00012 -0.00003 0.00010 -0.00003 0.00008 0.00003 -0.00005 0.00011 0.00007 -0.00006 0.00014 0.00005 0.00014 0.00006 -0.00001 0.00001 0.00004 0.00003 0.00001 0.00002 0.00000 0.00006 0.00000 0.00000 0.00006 -0.00001 0.00006 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00008 0.00003 0.00007 -0.00007 -0.00001 -0.00011 0.00021 0.00004 -0.00001 0.00007 -0.00015 0.00020 0.00003 0.00003 0.00010 -0.00019 -0.00001 0.00002 -0.00003 -0.00006 -0.00002 0.00011 0.00001 0.00000 0.00001 -0.00005 0.00002 0.00001 -0.00006 -0.00017 0.00003 0.00011 0.00003 0.00007 0.00003 0.00007 -0.00009 -0.00011 0.00002 0.00009 0.00003 -0.00009 0.00006 0.00004 -0.00013 0.00009 -0.00001 -0.00006 0.00003 -0.00006 0.00003 0.00008 -0.00010 -0.00009 0.00019 0.00004 0.00000 -0.00004 0.00008 0.00015 0.00006 0.00003 0.00015 0.00007 -0.00006 -0.00007 -0.00016 -0.00003 -0.00016 -0.00008 0.00019 0.00026 0.00013 0.00018 0.00024 0.00012 0.00010 0.00017 0.00004 -0.00003 0.00002 0.00001 -0.00007 -0.00001 -0.00003 0.00010 0.00016 0.00014 -0.00006 -0.00002 0.00003 0.00001 0.00005 0.00010 -0.00009 -0.00005 -0.00001 0.00007 0.00000 0.00005 -0.00007 -0.00014 -0.00008 0.00008 0.00001 0.00006 0.00004 0.00025 -0.00023 -0.00003 -0.00011 -0.00013 -0.00005 -0.00021 -0.00023 -0.00015 0.00002 -0.00001 0.00008 0.00002 0.00005 0.00004 0.00008 0.00011 0.00010 -0.00005 -0.00003 -0.00004 -0.00007 -0.00026 -0.00008 -0.00010 -0.00028 -0.00011 -0.00011 -0.00029 -0.00012 0.00020 0.00018 0.00029 0.00027 0.00024 0.00022 -0.00005 0.00000 -0.00003 0.00002 -0.00012 -0.00003 0.00003 0.00014 0.00003 0.00007 -0.00012 0.00001 0.00007 0.00001 -0.00007 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00001 -0.00004 0.00003 -0.00010 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00003 -0.00005 0.00018 0.00007 -0.00007 -0.00007 -0.00002 0.00012 -0.00006 0.00001 0.00000 -0.00001 -0.00005 0.00005 -0.00006 0.00005 0.00002 0.00002 0.00002 -0.00002 -0.00005 0.00008 -0.00005 -0.00004 0.00000 -0.00007 0.00006 0.00000 0.00005 0.00004 -0.00007 0.00004 -0.00005 0.00003 0.00001 0.00003 0.00002 -0.00006 0.00003 -0.00002 -0.00001 -0.00008 0.00005 -0.00010 0.00004 -0.00003 0.00013 0.00002 -0.00008 0.00005 0.00008 -0.00006 -0.00002 -0.00002 0.00006 0.00006 -0.00004 -0.00006 -0.00019 -0.00002 -0.00009 -0.00007 0.00006 0.00009 0.00025 0.00010 0.00022 0.00020 0.00012 0.00024 0.00022 0.00016 0.00028 0.00025 0.00003 0.00007 0.00012 -0.00001 0.00003 0.00009 -0.00003 0.00001 0.00007 0.00011 0.00001 0.00001 0.00011 0.00002 0.00002 0.00011 0.00001 0.00001 -0.00014 -0.00007 -0.00007 -0.00009 -0.00002 -0.00002 -0.00010 -0.00003 -0.00004 -0.00007 0.00005 -0.00026 -0.00014 -0.00002 -0.00014 -0.00011 -0.00005 -0.00017 -0.00014 0.00013 0.00001 0.00004 0.00022 0.00017 0.00015 0.00016 0.00011 0.00009 0.00005 -0.00001 -0.00003 -0.00015 -0.00013 -0.00004 -0.00014 -0.00013 -0.00003 -0.00019 -0.00017 -0.00007 0.00062 0.00072 0.00067 0.00077 0.00060 0.00071 0.00024 -0.00016 0.00013 -0.00027 -0.00029 -0.00015 0.00000 0.00024 0.00000 0.00015 -0.00009 -0.00003 0.00018 0.00008 -0.00013 0.00018 0.00004 0.00013 0.00005 -0.00004 0.00002 0.00003 0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00006 0.00006 0.00005 -0.00006 -0.00003 -0.00008 0.00016 0.00022 0.00007 0.00000 -0.00022 0.00019 0.00016 -0.00003 0.00011 -0.00019 -0.00003 -0.00003 0.00002 -0.00012 0.00003 0.00013 0.00003 0.00003 -0.00001 -0.00011 0.00010 -0.00004 -0.00011 -0.00017 -0.00004 0.00017 0.00003 0.00012 0.00007 0.00000 -0.00005 -0.00016 0.00005 0.00009 0.00006 -0.00007 0.00001 0.00007 -0.00015 0.00008 -0.00010 -0.00002 -0.00007 -0.00003 0.00000 0.00021 -0.00008 -0.00016 0.00024 0.00012 -0.00006 -0.00006 0.00005 0.00021 0.00012 -0.00001 0.00009 -0.00011 -0.00008 -0.00016 -0.00023 0.00003 -0.00007 0.00017 0.00029 0.00048 0.00033 0.00030 0.00049 0.00034 0.00026 0.00045 0.00030 -0.00001 0.00009 0.00013 -0.00008 0.00002 0.00006 0.00007 0.00017 0.00021 0.00005 -0.00001 0.00003 0.00013 0.00007 0.00011 0.00001 -0.00005 0.00000 -0.00007 -0.00007 -0.00002 -0.00015 -0.00016 -0.00010 -0.00003 -0.00003 0.00003 -0.00003 0.00030 -0.00049 -0.00016 -0.00013 -0.00027 -0.00016 -0.00026 -0.00040 -0.00029 0.00014 0.00000 0.00011 0.00024 0.00021 0.00018 0.00025 0.00021 0.00019 0.00000 -0.00003 -0.00006 -0.00022 -0.00039 -0.00012 -0.00024 -0.00041 -0.00014 -0.00029 -0.00046 -0.00019 0.00082 0.00090 0.00096 0.00104 0.00085 0.00093 0.00019 -0.00016 0.00010 -0.00024 2.88210 2.85786 2.79379 2.77823 2.79382 2.77101 2.94232 2.93466 2.93870 2.92945 2.84017 2.87662 2.07530 2.87071 2.07770 2.08832 2.09257 2.92432 2.09204 2.09490 2.09506 2.09190 2.10563 2.08204 2.08377 2.10661 2.83611 2.11188 2.55711 2.07285 2.06942 2.07323 1.93017 1.91894 1.93831 1.91897 1.92351 1.92433 1.89905 1.85793 2.01926 1.95096 2.12926 2.05450 2.02808 2.01544 1.97374 2.10235 2.06554 2.02714 1.99562 1.89115 1.91781 1.91155 1.88251 1.86060 1.96919 1.89543 1.91876 1.89867 1.90688 1.87230 1.95745 1.89287 1.90427 1.93358 1.91484 1.85790 1.94449 1.91109 1.82427 1.91760 1.95948 1.90446 1.95148 1.83674 1.90608 1.94686 1.91818 1.90231 1.93016 1.88593 1.89329 1.88811 1.89822 1.96846 2.15605 2.00381 2.12333 2.11996 2.12544 2.03778 1.02512 -1.09974 -3.13799 -1.06176 -3.12529 1.01856 -1.04074 3.12596 1.08601 1.06282 3.12502 -1.01451 -0.69091 -2.82806 1.42855 1.44370 -0.69345 -2.72002 -2.79671 1.34932 -0.67725 1.06174 -1.04458 -3.08816 -1.06975 3.10711 1.06354 -3.10126 1.07560 -0.96797 1.13050 -3.03162 -0.90891 -3.00982 -0.88875 1.23395 -0.95281 1.16827 -2.99222 -1.11568 0.93579 3.04773 3.03831 -1.19341 0.91854 0.96466 3.01613 -1.15511 -0.01425 -2.70041 2.71529 0.02913 1.39882 -2.75836 -0.73996 0.19120 2.31720 -1.94759 -2.54417 -0.41817 1.60023 -0.86816 -3.00914 1.25707 0.34790 -1.79309 2.47312 3.04363 0.90265 -1.11433 -0.87191 1.24585 -2.99107 1.23257 -2.93286 -0.88660 -3.01185 -0.89409 1.15217 -2.07277 1.06925 2.12018 -1.02098 0.01988 -3.12128 3.14096 -0.00058 -0.00109 3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.002121 0.000335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.070882e-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 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 5 6 10 12 11 12 7 8 10 11 6 7 15 9 16 17 18 9 19 20 21 22 23 24 25 26 13 27 14 28 29 30 1.5253 1.5124 1.4784 1.47 1.4784 1.4663 1.5571 1.553 1.555 1.5502 1.503 1.5221 1.0982 1.519 1.0994 1.1051 1.1073 1.5475 1.107 1.1086 1.1087 1.107 1.1142 1.1018 1.1027 1.1148 1.5008 1.1176 1.3532 1.0969 1.0951 1.0971 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 7 7 7 8 8 10 1 1 6 6 7 1 1 5 5 9 4 4 4 5 5 17 4 4 4 9 9 19 6 6 6 8 8 21 2 2 2 4 4 23 3 3 3 4 4 25 2 2 2 3 3 13 12 12 14 13 13 29 2 3 4 4 4 4 4 4 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 12 12 8 10 11 10 11 11 7 15 7 15 15 9 16 9 16 16 5 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 4 23 24 23 24 24 4 25 26 25 26 26 3 13 27 13 27 27 14 28 28 29 30 30 110.5918 109.9457 111.0533 109.9456 110.2064 110.2594 108.8094 106.4561 115.6857 111.7692 121.9938 117.7139 116.2129 115.4654 113.0781 120.4572 118.3403 116.1577 114.3422 108.3566 109.8817 109.5306 107.8578 106.5971 112.8244 108.5984 109.9376 108.792 109.2506 107.2769 112.1597 108.4631 109.1088 110.7758 109.7108 106.4429 111.4069 109.4975 104.526 109.8796 112.2671 109.1119 111.808 105.2413 109.2097 111.5427 109.9118 108.9895 110.5956 108.0569 108.4816 108.1824 108.7599 112.7724 123.5372 114.819 121.6438 121.4578 121.7826 116.7596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 12 10 10 10 12 12 12 11 11 11 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 7 7 15 15 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 16 16 16 4 4 4 19 19 19 20 20 20 2 2 3 3 27 27 12 12 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 10 10 10 12 12 12 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 4 23 24 3 13 27 4 25 26 2 13 27 5 17 18 5 17 18 5 17 18 9 19 20 9 19 20 9 19 20 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 9 16 9 16 4 17 18 4 17 18 4 17 18 8 21 22 8 21 22 8 21 22 6 21 22 6 21 22 6 21 22 14 28 14 28 14 28 29 30 29 58.7317 -63.022 -179.8004 -60.8337 -179.0714 58.3654 -59.6253 179.1135 62.2364 60.8934 179.0545 -58.1373 -39.6028 -162.0634 81.8311 82.7008 -39.7597 -155.8652 -160.2544 77.285 -38.8205 60.8339 -59.8553 -176.9458 -61.2875 178.0233 60.9329 -177.6929 61.618 -55.4725 64.7698 -173.6983 -52.079 -172.4574 -50.9256 70.6938 -54.5925 66.9394 -171.4412 -63.9197 53.6207 174.6231 174.0913 -68.3682 52.6342 55.2726 172.813 -66.1846 -0.8145 -154.7394 155.6029 1.6781 80.1541 -158.0267 -42.3875 10.9697 132.7889 -111.5719 -145.7785 -23.9593 91.6799 -49.7556 -172.4233 72.0142 19.9189 -102.7488 141.6887 174.3872 51.7196 -63.8429 -49.9441 71.4046 -171.3691 70.6345 -168.0169 -50.7905 -172.5496 -51.201 66.0253 -118.8079 61.212 121.4223 -58.5577 1.0908 -178.8892 179.9533 -0.0242 -0.068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,13,9,8,7,10,11,6,5,12,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3/rA:30OOOCCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s4s5;s4;s6s8;s2s4;s3s4;s2s3;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.137354 0.000000 5.321111 2.370751 0.000000 3.268692 2.454007 2.449581 0.000000 1.441571 3.895720 4.427730 2.546201 0.000000 1.428256 4.546423 5.267811 2.939782 1.504779 0.000000 2.456104 3.009702 2.981293 1.552756 1.498647 2.622447 0.000000 2.958299 3.813683 3.788449 1.545708 2.889935 2.524721 2.530009 0.000000 2.471908 4.429412 5.013237 2.570561 2.602388 1.491741 3.051074 1.529749 0.000000 4.223906 1.429465 2.821084 1.546707 3.191632 3.446264 2.543525 2.555227 3.072616 0.000000 4.468974 2.818855 1.427825 1.545395 3.864634 4.404961 2.520800 2.519191 3.908904 2.493436 0.000000 5.872896 1.427496 1.427941 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5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13257 0.85906 0.96742 0.94710 1.11083 1.24520 1.02118 0.31379 0.40034 0.26965 1.13232 0.85937 0.94242 0.90016 1.02599 1.18035 1.23998 0.20029 0.35622 0.37441 1.13232 0.85937 0.94270 0.89955 1.10172 1.24974 1.09503 0.27853 0.37824 0.27049 1.17432 0.81400 0.72480 0.48001 0.86350 0.86829 0.86084 -0.00901 -0.05447 -0.07041 1.17431 0.81406 0.76141 0.53269 0.79531 0.94868 0.85820 0.01567 0.14415 0.07143 1.17430 0.81410 0.76234 0.52110 0.89711 0.92591 0.78654 0.12104 0.05354 0.04533 1.17421 0.81412 0.72442 0.64585 0.90060 0.89518 0.90492 0.11807 0.13307 0.17388 1.17424 0.81417 0.71916 0.66513 0.87083 0.89365 0.91728 0.10688 0.16001 0.20001 1.17421 0.81418 0.72701 0.61562 0.90737 0.88370 0.91092 0.16293 0.09106 0.16465 1.17433 0.81403 0.74176 0.62476 0.79173 0.90672 0.92171 0.10305 0.22607 0.13315 1.17434 0.81401 0.74192 0.63570 0.78860 0.86882 0.95988 0.09123 0.13055 0.24980 1.17446 0.81397 0.76536 0.52716 0.85074 0.92497 0.75779 0.03975 0.14928 0.06964 1.17442 0.81402 0.76725 0.41788 0.91690 0.89834 0.78927 -0.01939 0.11044 0.19275 1.17444 0.81422 0.76091 0.57138 0.94153 0.90593 0.77657 0.13677 0.24034 0.26057 0.52544 0.24469 0.52574 0.24565 0.51330 0.24078 0.51311 0.25264 0.51536 0.24859 0.51821 0.26766 0.51784 0.27313 0.51556 0.25604 0.52088 0.28055 0.52152 0.22783 0.51987 0.23327 0.52102 0.27979 0.52352 0.27868 0.51704 0.22971 0.51726 0.25549 0.51834 0.25891 0.1584 1.7707 2.1380 2.7805 -88.0501 -78.9304 -86.4827 -0.9790 -4.9148 1.9754 -3.5624 5.5574 -1.9950 -0.9790 -4.9148 1.9754 59.9257 -12.1121 -4.2710 -1.0011 2.3017 34.3395 -15.0997 1.7816 -4.2505 14.9160 -3124.2093 -486.6112 -419.3082 -76.1041 -62.8493 17.1415 0.1451 5.5114 -7.8564 -587.4480 -656.0731 -154.6348 10.5092 -6.2198 8.2285 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,9,8,7,10,11,6,5,12,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3/rA:30OOOCCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s4s5;s4;s6s8;s2s4;s3s4;s2s3;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337439 0.000000 5.446294 2.414019 0.000000 3.349040 2.506366 2.508287 0.000000 1.525298 4.043562 4.530263 2.587507 0.000000 1.512392 4.662955 5.362008 2.974914 1.503022 0.000000 2.579944 3.035448 3.034888 1.557059 1.522149 2.645811 0.000000 2.994819 3.862932 3.849646 1.552975 2.906379 2.544687 2.563880 0.000000 2.563283 4.471632 5.082953 2.582789 2.623205 1.519043 3.079605 1.547466 0.000000 4.377888 1.478409 2.868248 1.554996 3.303879 3.528661 2.548399 2.549930 3.067323 0.000000 4.516861 2.855396 1.478425 1.550153 3.903221 4.436390 2.548487 2.523304 3.925377 2.487302 0.000000 6.071368 1.470049 1.466276 2.913833 4.939002 5.634938 3.620132 4.279273 5.281214 2.423942 2.411368 0.000000 7.202832 2.404397 2.403268 4.276372 5.954208 6.835612 4.645564 5.723178 6.659813 3.732063 3.724971 1.500795 0.000000 8.488696 3.472282 3.489006 5.426280 7.253632 8.047939 5.953900 6.778197 7.743278 4.746311 4.751822 2.515439 1.353171 0.000000 2.185174 4.463010 5.147126 3.508843 1.098181 2.236138 2.235990 3.987711 3.567582 3.985700 4.764055 5.463828 6.273230 7.588632 0.000000 2.190819 5.368500 6.343503 3.984018 2.244272 1.099445 3.588778 3.540846 2.233558 4.280475 5.486940 6.485407 7.623866 8.818927 2.535817 0.000000 3.485101 2.542452 2.845606 2.174747 2.159382 3.426147 1.105113 3.487039 3.947188 2.609879 2.915629 3.208060 3.951426 5.292950 2.414248 4.208233 0.000000 2.687916 3.846807 3.131067 2.196207 2.139362 3.284665 1.107331 2.993938 3.725032 3.474321 2.633710 4.094146 5.029794 6.335764 2.765846 4.260644 1.773851 0.000000 2.758696 4.666647 4.153342 2.175755 3.109756 2.869762 2.785557 1.107046 2.173455 3.501993 2.752902 4.897498 6.290618 7.381258 4.197251 3.900405 3.835735 2.801903 0.000000 4.058725 4.123218 4.079385 2.194252 3.978632 3.489159 3.524732 1.108564 2.180537 2.799119 2.722950 4.362680 5.861029 6.750625 5.041205 4.378529 4.332905 3.942006 1.784213 0.000000 3.488497 4.250688 5.321906 2.940163 3.211441 2.145532 3.617432 2.200199 1.108661 2.831377 4.307328 5.212059 6.562204 7.549253 4.006217 2.517765 4.270007 4.455289 3.094510 2.475665 0.000000 2.913093 5.537535 5.984990 3.528627 3.447692 2.152653 4.021265 2.185321 1.107001 4.104337 4.705171 6.264743 7.681408 8.735123 4.356669 2.599307 4.966598 4.495621 2.447509 2.553876 1.774646 0.000000 5.103285 2.127642 3.296936 2.199523 4.226206 4.160139 3.516471 2.721214 3.310526 1.114242 2.778299 2.699964 4.069908 4.840837 4.991034 4.877023 3.688773 4.344706 3.740074 2.509028 2.892502 4.190697 0.000000 4.168551 2.053458 3.843677 2.220425 3.008348 3.062910 2.759670 2.912247 2.842051 1.101769 3.473248 3.335813 4.457324 5.474457 3.527026 3.584702 2.779135 3.833154 3.906100 3.304925 2.387896 3.905677 1.805359 0.000000 4.409967 3.840024 2.063676 2.207754 4.073062 4.684949 2.761097 2.851684 4.295354 3.471261 1.102678 3.333186 4.465767 5.500767 4.937567 5.777815 3.278265 2.388522 2.630367 3.169848 4.901903 4.932593 3.817548 4.358884 0.000000 5.234637 3.271502 2.124374 2.196070 4.733223 4.991034 3.517459 2.701260 4.156399 2.771029 1.114763 2.675270 4.050572 4.833072 5.661267 6.012874 3.918474 3.678174 3.023961 2.425753 4.405288 4.812910 2.595876 3.817494 1.805149 0.000000 6.583564 2.109890 2.110206 3.256151 5.575790 6.030465 4.321615 4.338956 5.400050 2.644942 2.632028 1.117583 2.190849 2.682825 6.221461 6.882454 4.108629 4.810257 5.018672 4.134463 5.230550 6.293507 2.433880 3.625864 3.617223 2.404591 0.000000 7.055734 2.728691 2.708378 4.500357 5.749795 6.817456 4.490933 6.032818 6.882502 4.104990 4.087709 2.199458 1.096908 2.142829 5.903556 7.567799 3.625061 4.803100 6.522676 6.354884 6.865642 7.936306 4.682459 4.688028 4.683041 4.655769 3.136060 0.000000 9.330293 4.362263 4.375998 6.392137 8.047327 8.933341 6.766229 7.794638 8.728783 5.720857 5.725953 3.515410 2.139375 1.095081 8.278227 9.672874 6.003693 7.105455 8.371992 7.817102 8.535829 9.743554 5.882812 6.374108 6.402068 5.874972 3.775835 2.500140 0.000000 8.841067 3.791495 3.820137 5.609980 7.681816 8.308165 6.391929 6.804698 7.807003 4.857493 4.871623 2.778463 2.144414 1.097095 8.129691 9.090538 5.871864 6.809233 7.450597 6.598230 7.544683 8.736881 4.697036 5.643935 5.679677 4.698455 2.477801 3.125056 1.866731 0.000000 1.8044797 0.3657389 0.3614970 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6349 LenP2D= 21733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.96D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.273426182332 -653.342437868371 -0.069011686039 -653.486197973017 -0.143760104647 -653.489897954517 -0.003699981500 -653.495544342797 -0.005646388280 -653.495832431192 -0.000288088395 -653.495843138573 -0.000010707381 -653.495845791835 -0.000002653263 -653.495701435908 0.000144355927 -653.495701880221 -0.000000444312 -653.495701726260 0.000000153961 -653.495702103271 -0.000000377011 -653.495702105368 -0.000000002097 -653.495702105676 -0.000000000308 -653.495702105744 -0.000000000068 -653.495702105760 -0.000000000016 -653.495702106 16 6.513766746636e+02 -3.458081987536e+03 1.187197792489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.23121570e-02 6.96641085e-01 8.41138934e-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 8 8 8 6 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 -0.048078295 -0.001657895 -0.046334967 0.005369818 -0.025405772 0.007413285 0.011910724 -0.011508395 -0.022550726 -0.005164459 0.002888462 -0.005925653 0.023394986 -0.003552689 0.010069839 0.015340163 0.003644072 0.025858575 0.011242020 0.001585036 0.003498048 0.003522658 0.000949294 -0.003130258 0.005127022 0.008443295 0.006254936 -0.017510948 0.007019012 0.001206303 -0.017133039 0.007934027 0.002269022 0.021666892 -0.004119123 0.000357013 -0.002832896 -0.007271450 -0.003664734 0.008198766 0.003337689 0.002940047 -0.007009070 -0.012607096 0.001607100 -0.010209812 -0.010005942 0.004972444 0.006718135 -0.000610414 0.001999396 -0.001955271 0.002611804 -0.005316120 -0.000985530 0.000212793 -0.006326274 0.003519860 0.006012408 0.003060640 0.000854449 -0.000341323 0.008207536 -0.006426229 0.003851608 -0.000077582 -0.000010452 0.012284706 0.003668603 -0.002312687 -0.005056698 0.001576327 -0.001168245 -0.001855207 -0.005259454 0.000031302 0.010720880 0.007268753 0.000346415 0.012860658 0.006085079 -0.006680345 -0.004906799 -0.003484375 0.006964253 -0.002604414 -0.000146664 0.003269815 0.007147471 0.003903862 0.048078295 0.010982315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.512079799221 -653.512091699353 -0.000011900131 -653.512089783430 0.000001915923 -653.512092265149 -0.000002481720 -653.512092315601 -0.000000050452 -653.512092319451 -0.000000003850 -653.512092319747 -0.000000000296 -653.512092319767 -0.000000000020 -653.512092319802 -0.000000000035 -653.512092320 9 6.503610265568e+02 -3.424592912289e+03 1.171205797012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771430 -18.770536 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13274 0.85895 0.97617 0.96809 1.08893 1.23831 0.97812 0.34798 0.42520 0.29622 1.13244 0.85927 0.94902 0.91726 1.00778 1.15950 1.23219 0.22532 0.36553 0.38799 1.13244 0.85927 0.94929 0.91791 1.07530 1.24622 1.07840 0.29092 0.39646 0.28481 1.17434 0.81401 0.72528 0.48139 0.85993 0.86527 0.85724 -0.01712 -0.05109 -0.07514 1.17444 0.81406 0.75965 0.56464 0.79550 0.92726 0.82989 0.02439 0.12635 0.07820 1.17444 0.81409 0.76031 0.55674 0.88611 0.91315 0.75785 0.12015 0.05529 0.04721 1.17424 0.81414 0.72297 0.66456 0.88418 0.88899 0.91048 0.10017 0.12174 0.18652 1.17428 0.81419 0.71832 0.67592 0.86608 0.88630 0.91113 0.10726 0.15493 0.19407 1.17426 0.81420 0.72487 0.63896 0.90121 0.87311 0.90003 0.15926 0.09921 0.16030 1.17442 0.81402 0.74078 0.64832 0.77122 0.89724 0.91290 0.10557 0.23268 0.13691 1.17443 0.81400 0.74069 0.65890 0.76962 0.85735 0.95313 0.09038 0.13476 0.24849 1.17458 0.81398 0.76459 0.55634 0.83424 0.91122 0.73864 0.04306 0.14650 0.07202 1.17445 0.81407 0.76641 0.43829 0.90761 0.89238 0.78761 -0.02240 0.10380 0.19136 1.17447 0.81425 0.75980 0.58989 0.93418 0.89907 0.77026 0.14037 0.22744 0.25696 0.51715 0.26172 0.51705 0.26003 0.50789 0.24960 0.50904 0.25800 0.51045 0.25196 0.51338 0.28204 0.51220 0.27885 0.51091 0.26345 0.51346 0.29061 0.51794 0.23720 0.51610 0.23869 0.51325 0.29538 0.51469 0.29074 0.51184 0.23791 0.51245 0.26376 0.51241 0.27088 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 O O O C 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 -0.310707 -0.236303 -0.231017 0.365890 -0.094382 -0.085353 -0.467998 -0.502481 -0.445406 -0.434052 -0.441755 -0.055163 -0.053571 -0.566685 0.221123 0.222922 0.242508 0.232968 0.237592 0.204578 0.208954 0.225643 0.195936 0.244868 0.245206 0.191370 0.194564 0.250252 0.223787 0.216713 0.00000 1.77827346e-01 6.72225346e-01 9.37772864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4520 1.7086 2.3836 2.9673 -88.5614 -78.6486 -87.2697 -0.2615 -5.7696 2.2122 -3.7348 6.1780 -2.4431 -0.2615 -5.7696 2.2122 73.9888 -13.2699 -2.3695 -2.3823 0.1611 40.6435 -14.6568 1.4073 -3.3631 15.1274 -3252.7278 -484.1968 -433.7896 -69.6797 -82.0679 18.9094 -2.7406 -2.1148 -12.2748 -605.7316 -690.4806 -157.1353 11.0234 -7.1922 6.6345 0 -653.5120923 4.191E-9 2.995E-5 -2.7767611,4.5931668,-1.8164057,-0.1943845,-4.2895487,1.6447232 C01 [X(C11H16O3)] 0.1778273 0.6722253 0.9377729 @ 0.000050809 -0.000032525 0.000059857 -0.000038475 -0.000044035 0.000052168 -0.000023447 -0.000017914 -0.000062022 -0.000040034 -0.000020139 -0.000027610 -0.000121688 0.000050763 0.000018596 0.000001102 -0.000038479 -0.000058608 0.000057425 0.000003777 -0.000008289 0.000013780 -0.000009901 -0.000002734 0.000005677 0.000055209 0.000037936 0.000004291 0.000010220 0.000034841 -0.000008325 0.000008261 -0.000016360 0.000106521 0.000058002 0.000009538 0.000028479 -0.000022253 -0.000006903 -0.000021336 -0.000018018 0.000002655 0.000015393 -0.000007689 0.000037935 0.000001119 0.000018717 0.000039675 -0.000015326 0.000002314 0.000025071 -0.000010649 -0.000008305 0.000006985 -0.000009100 -0.000005121 -0.000008749 0.000007742 0.000009388 -0.000021981 0.000001216 0.000002007 0.000001961 0.000008371 -0.000001577 -0.000007628 0.000007280 0.000019413 -0.000020272 0.000011201 0.000009504 0.000005068 0.000001449 -0.000022281 -0.000016424 -0.000002557 -0.000010688 -0.000009910 -0.000018296 -0.000008352 -0.000026733 -0.000023798 0.000005934 -0.000006130 0.000007819 0.000005610 -0.000008390 0.000003355 0.000008157 -0.000023542 180.11589999999995 AuxInfo=1/0/N:14,13,9,8,7,10,11,6,5,12,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3/rA:30OOOCCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s4s5;s4;s6s8;s2s4;s3s4;s2s3;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000102992 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,9,8,7,10,11,6,5,12,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3/rA:30OOOCCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s4s5;s4;s6s8;s2s4;s3s4;s2s3;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7267.inp" -scrdir="/scratch/" chk=000102992-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102992 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 16 16 16 12 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 15.9949146 15.9949146 15.9949146 12.0000000 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 0 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 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 (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| 0.000569 0.000132 0.029084 0.006196 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.797834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.5140038387 172 400 172 53 53 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 30 30 30 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,9,8,7,10,11,6,5,12,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3/rA:30OOOCCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s4s5;s4;s6s8;s2s4;s3s4;s2s3;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337439 0.000000 5.446293 2.414020 0.000000 3.349040 2.506366 2.508286 0.000000 1.525298 4.043562 4.530263 2.587506 0.000000 1.512392 4.662955 5.362008 2.974914 1.503022 0.000000 2.579943 3.035448 3.034887 1.557058 1.522149 2.645811 0.000000 2.994819 3.862932 3.849646 1.552975 2.906379 2.544688 2.563881 0.000000 2.563282 4.471632 5.082953 2.582789 2.623204 1.519043 3.079604 1.547467 0.000000 4.377888 1.478409 2.868248 1.554995 3.303878 3.528662 2.548398 2.549930 3.067324 0.000000 4.516861 2.855397 1.478425 1.550153 3.903221 4.436390 2.548487 2.523303 3.925377 2.487302 0.000000 6.071367 1.470050 1.466276 2.913833 4.939001 5.634938 3.620132 4.279273 5.281215 2.423942 2.411368 0.000000 7.202832 2.404398 2.403268 4.276372 5.954208 6.835613 4.645565 5.723178 6.659813 3.732063 3.724972 1.500795 0.000000 8.488696 3.472282 3.489006 5.426279 7.253632 8.047939 5.953899 6.778196 7.743278 4.746311 4.751822 2.515439 1.353170 0.000000 2.185174 4.463010 5.147125 3.508844 1.098182 2.236138 2.235991 3.987712 3.567582 3.985700 4.764056 5.463829 6.273231 7.588632 0.000000 2.190820 5.368500 6.343503 3.984018 2.244272 1.099446 3.588778 3.540846 2.233557 4.280475 5.486940 6.485407 7.623867 8.818927 2.535817 0.000000 3.485100 2.542452 2.845605 2.174747 2.159382 3.426147 1.105113 3.487039 3.947187 2.609878 2.915629 3.208060 3.951427 5.292949 2.414248 4.208233 0.000000 2.687916 3.846807 3.131067 2.196207 2.139362 3.284665 1.107330 2.993938 3.725031 3.474320 2.633710 4.094146 5.029794 6.335763 2.765846 4.260644 1.773851 0.000000 2.758695 4.666648 4.153342 2.175755 3.109755 2.869762 2.785556 1.107045 2.173454 3.501993 2.752902 4.897498 6.290619 7.381258 4.197252 3.900405 3.835734 2.801903 0.000000 4.058725 4.123219 4.079385 2.194252 3.978631 3.489160 3.524732 1.108564 2.180537 2.799120 2.722950 4.362680 5.861029 6.750625 5.041206 4.378529 4.332906 3.942006 1.784213 0.000000 3.488498 4.250688 5.321906 2.940164 3.211441 2.145534 3.617432 2.200200 1.108661 2.831378 4.307329 5.212059 6.562205 7.549253 4.006218 2.517765 4.270008 4.455290 3.094510 2.475664 0.000000 2.913093 5.537535 5.984990 3.528627 3.447692 2.152654 4.021265 2.185321 1.107001 4.104337 4.705170 6.264743 7.681408 8.735122 4.356670 2.599308 4.966598 4.495621 2.447508 2.553876 1.774646 0.000000 5.103286 2.127642 3.296936 2.199523 4.226206 4.160140 3.516472 2.721215 3.310527 1.114243 2.778300 2.699965 4.069908 4.840837 4.991035 4.877024 3.688773 4.344706 3.740074 2.509029 2.892503 4.190697 0.000000 4.168552 2.053458 3.843677 2.220424 3.008348 3.062911 2.759670 2.912248 2.842051 1.101768 3.473248 3.335813 4.457324 5.474456 3.527027 3.584702 2.779135 3.833153 3.906100 3.304925 2.387896 3.905677 1.805359 0.000000 4.409967 3.840025 2.063677 2.207755 4.073062 4.684949 2.761097 2.851685 4.295354 3.471261 1.102678 3.333186 4.465768 5.500767 4.937568 5.777816 3.278266 2.388522 2.630367 3.169849 4.901904 4.932594 3.817548 4.358884 0.000000 5.234636 3.271502 2.124374 2.196070 4.733222 4.991034 3.517458 2.701260 4.156399 2.771029 1.114762 2.675270 4.050572 4.833072 5.661267 6.012874 3.918474 3.678174 3.023960 2.425753 4.405288 4.812910 2.595876 3.817494 1.805149 0.000000 6.583564 2.109890 2.110206 3.256152 5.575790 6.030466 4.321615 4.338956 5.400051 2.644942 2.632029 1.117583 2.190849 2.682824 6.221461 6.882454 4.108629 4.810257 5.018672 4.134463 5.230551 6.293507 2.433880 3.625864 3.617223 2.404591 0.000000 7.055733 2.728690 2.708377 4.500356 5.749794 6.817456 4.490933 6.032817 6.882501 4.104989 4.087709 2.199457 1.096907 2.142829 5.903556 7.567799 3.625061 4.803099 6.522675 6.354883 6.865642 7.936306 4.682459 4.688028 4.683041 4.655768 3.136059 0.000000 9.330293 4.362263 4.375999 6.392138 8.047327 8.933341 6.766229 7.794638 8.728784 5.720857 5.725954 3.515410 2.139374 1.095082 8.278228 9.672874 6.003693 7.105455 8.371992 7.817103 8.535829 9.743554 5.882812 6.374108 6.402068 5.874972 3.775835 2.500141 0.000000 8.841067 3.791495 3.820137 5.609980 7.681815 8.308165 6.391928 6.804698 7.807003 4.857492 4.871624 2.778463 2.144414 1.097096 8.129691 9.090538 5.871863 6.809232 7.450596 6.598230 7.544683 8.736880 4.697035 5.643935 5.679676 4.698454 2.477800 3.125056 1.866732 0.000000 C11H16O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,9,8,7,10,11,6,5,12,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3/rA:30OOOCCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s4s5;s4;s6s8;s2s4;s3s4;s2s3;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8044798 0.3657389 0.3614970 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= 6786 NPrTT= 34272 LenC2= 6349 LenP2D= 21733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.96D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.305547303288 -653.361552180996 -0.056004877708 -653.492859907742 -0.131307726745 -653.497726921398 -0.004867013656 -653.511279327397 -0.013552405999 -653.511980511206 -0.000701183809 -653.512007358562 -0.000026847357 -653.512012104751 -0.000004746188 -653.512041133317 -0.000029028566 -653.512041364547 -0.000000231229 -653.512041392824 -0.000000028278 -653.512041623521 -0.000000230697 -653.512041632019 -0.000000008499 -653.512041632153 -0.000000000133 -653.512041632185 -0.000000000033 -653.512041632187 -0.000000000002 -653.512041632 16 6.503612493960e+02 -3.424593374610e+03 1.171206079744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282491. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 1.61D+02 7.29D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 3.70D+01 1.34D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 1.26D-01 7.48D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 3.40D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 2.87D-09 6.85D-06. 3 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 1.85D-13 3.93D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 1.66D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 413 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.744 2.888 106.880 1.024 -2.972 95.849 231.942 2.163 181.968 10.624 -9.056 173.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1563.500S 2017-07-30T08:21:54.000+02:00 -18.77142 -18.77053 -18.76196 -9.99913 -9.95318 -9.95079 -9.94976 -9.94857 -9.92418 -9.91194 -9.91026 -9.90644 -9.90613 -9.89815 -0.97397 -0.95173 -0.90962 -0.76876 -0.71941 -0.69399 -0.66227 -0.62792 -0.61621 -0.58175 -0.55724 -0.52708 -0.51742 -0.48056 -0.46496 -0.44601 -0.43943 -0.43340 -0.41515 -0.40910 -0.40012 -0.39640 -0.36443 -0.35976 -0.35778 -0.35176 -0.34535 -0.33636 -0.32260 -0.31583 -0.29704 -0.28931 -0.27560 -0.27204 -0.25333 -0.24476 -0.22539 -0.21280 -0.20703 -0.04267 0.03574 0.04354 0.05141 0.06805 0.07663 0.09470 0.09820 0.09995 0.10931 0.11772 0.12371 0.12793 0.13191 0.14003 0.14475 0.15122 0.15667 0.16182 0.17155 0.17316 0.17737 0.18651 0.19276 0.20130 0.20786 0.21477 0.22576 0.23643 0.24194 0.25792 0.26573 0.28058 0.28815 0.29041 0.29438 0.30768 0.31575 0.32328 0.33541 0.33947 0.34683 0.35359 0.36342 0.36979 0.37254 0.38345 0.39432 0.40602 0.41178 0.41854 0.44308 0.45631 0.46336 0.47638 0.48179 0.48820 0.50842 0.54007 0.54775 0.55993 0.57692 0.59463 0.62323 0.64909 0.67768 0.69044 0.74058 0.80680 0.81345 0.82889 0.83974 0.84767 0.85922 0.89829 0.90224 0.92264 0.94696 0.96136 0.97751 0.98866 1.01785 1.03537 1.04424 1.04615 1.06545 1.10424 1.13249 1.14568 1.15180 1.16485 1.17698 1.17841 1.18889 1.21441 1.23881 1.26499 1.31399 1.35044 1.37455 1.46183 1.47405 1.65728 1.73929 1.81987 22.38324 22.41203 22.50630 22.54468 22.57486 22.59657 22.62295 22.66635 22.67397 22.68051 22.69614 41.50338 41.53225 41.56261 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 O O O C 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 -0.310665 -0.236385 -0.231109 0.365995 -0.094371 -0.085438 -0.468140 -0.502423 -0.445493 -0.434201 -0.441659 -0.054765 -0.053600 -0.566778 0.221138 0.222941 0.242492 0.232950 0.237585 0.204566 0.208982 0.225659 0.195979 0.244949 0.245195 0.191347 0.194487 0.250235 0.223791 0.216735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.310665 -0.236385 -0.231109 0.365995 0.126767 0.137503 0.007302 -0.060272 -0.010852 0.006728 -0.005117 0.139722 0.196635 -0.126251 0.00000 -1.78124927e-01 9.03974336e-01 -7.17023395e-01 1.57744367e+02 2.88839323e+00 1.06880211e+02 1.02392893e+00 -2.97204615e+00 9.58493175e+01 -16.8493 -10.7473 0.0006 0.0009 0.0009 6.6937 44.1065 56.7629 71.8376 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 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 44.0095 56.6541 71.8189 147.7165 166.6891 200.2343 232.3080 267.0342 283.1162 332.6815 342.8313 380.8385 395.6836 416.8679 458.9854 473.9386 541.5362 550.7130 605.5959 647.1471 655.9992 703.7023 743.2818 781.7006 846.0861 865.8618 871.4155 893.4205 910.1431 918.9747 932.3219 943.8927 961.8525 966.5597 985.8988 1003.3275 1019.7365 1025.7445 1036.9301 1054.0631 1094.9126 1124.2135 1144.8365 1153.4892 1181.0157 1203.5670 1208.3778 1225.3368 1243.4624 1270.7101 1278.9599 1295.7098 1309.1553 1324.0828 1335.2353 1338.2186 1342.6372 1351.2813 1362.2191 1368.0475 1411.4369 1440.2029 1451.0743 1452.2756 1456.4090 1465.0244 1470.3520 1672.9687 2893.9238 2920.3375 2932.2217 2976.7488 2985.0322 2996.1324 3029.7823 3045.5145 3055.0564 3071.7932 3079.2457 3081.5899 3095.0363 3100.3842 3137.0522 3205.0493 2.8601 4.3090 3.4221 3.3018 4.6869 4.1752 2.6532 2.7107 2.1945 2.1266 3.4150 2.3623 2.3605 2.2251 3.7699 4.4750 4.1735 5.2125 5.4943 2.4899 2.5842 3.2989 3.5063 2.8527 2.9722 2.5612 2.8312 3.0979 2.3900 2.2721 1.8107 6.5382 1.2912 2.2973 2.1520 1.1918 1.9215 2.3489 1.5861 1.6277 1.5395 2.2932 1.9431 1.9395 1.5953 1.4158 1.1049 1.3015 1.2307 1.3060 1.4910 1.5371 1.1422 1.4923 1.5123 1.2796 1.4938 1.5026 1.5539 1.3429 2.6778 1.2396 1.1012 1.0817 1.0960 1.0945 1.0948 4.9331 1.0841 1.0681 1.0688 1.0601 1.0627 1.0622 1.0985 1.1012 1.0982 1.0947 1.0875 1.0942 1.0615 1.0937 1.0942 1.1141 0.0033 0.0081 0.0104 0.0424 0.0767 0.0986 0.0844 0.1139 0.1036 0.1387 0.2365 0.2019 0.2177 0.2278 0.4679 0.5922 0.7211 0.9314 1.1872 0.6144 0.6552 0.9625 1.1413 1.0270 1.2536 1.1313 1.2667 1.4569 1.1665 1.1305 0.9273 3.4320 0.7038 1.2645 1.2324 0.7068 1.1772 1.4561 1.0048 1.0655 1.0874 1.7076 1.5005 1.5204 1.3110 1.2083 0.9506 1.1513 1.1211 1.2424 1.4369 1.5204 1.1534 1.5415 1.5886 1.3502 1.5866 1.6165 1.6989 1.4808 3.1431 1.5149 1.3661 1.3442 1.3697 1.3840 1.3945 8.1347 5.3490 5.3669 5.4141 5.5343 5.5788 5.6180 5.9412 6.0177 6.0389 6.0860 6.0752 6.1222 5.9910 6.1944 6.3442 6.7429 0.1396 0.1809 1.5142 3.1059 3.8423 3.7009 7.1992 6.2449 1.4331 1.6447 0.7800 14.7372 1.5173 1.5656 3.3605 4.4170 2.2363 1.3393 13.6624 1.3978 1.0883 2.0548 5.6900 27.0928 2.8112 21.6772 43.5413 81.9393 7.0915 21.2074 4.6700 22.3756 80.1399 1.6017 15.6009 10.5517 40.2745 108.9182 40.7537 48.1917 4.3321 29.6423 4.4015 4.2548 8.5558 0.8247 3.0790 8.2305 0.8138 0.1654 2.3695 8.5175 3.7589 26.7519 3.3516 1.2160 4.1495 0.2986 1.3297 6.9185 5.1097 39.2083 22.3792 5.4322 10.5736 3.4433 12.2986 1.6978 56.1252 28.4952 97.2380 25.9223 51.6294 12.6727 24.2363 31.5062 3.5949 31.5603 27.7380 24.0165 9.6154 62.8367 3.0575 22.6280 8 8 8 6 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 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