Gaussian 09 GINC-KIMIK2034 CBGUSER 000151470 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,7,10,6,5,9,8,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,6.2,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCC3C3CCCC2C2CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s3s6;s4;s4;s4;s7;s10s13;s11;s12;s5;s6;s6;s7;s7;s3;s11;s11;s12;s12;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14259.inp" -scrdir="/scratch/" chk=000151470.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 000151470 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 16 16 14 14 12 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 15 15 15 16 16 16 8 9 8 9 22 10 11 12 6 7 8 17 9 18 19 13 20 21 14 27 28 15 23 24 16 25 26 14 29 30 31 32 33 34 1.2225 1.2221 1.3716 1.3705 1.014 1.4573 1.4642 1.4644 1.5309 1.5213 1.5097 1.0958 1.5021 1.0958 1.0933 1.4672 1.0963 1.0965 1.4659 1.0949 1.0975 1.5192 1.0978 1.0945 1.5193 1.0972 1.0946 1.2012 1.0961 1.0945 1.0954 1.0961 1.0942 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 11 6 6 6 7 7 8 5 5 5 9 9 18 5 5 5 13 13 20 1 1 3 2 2 3 4 4 4 14 14 27 4 4 4 15 15 23 4 4 4 16 16 25 11 11 11 29 29 30 12 12 12 32 32 33 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 9 22 22 11 12 12 7 8 17 8 17 17 9 18 19 18 19 19 13 20 21 20 21 21 3 5 5 3 6 6 14 27 28 27 28 28 15 23 24 23 24 24 16 25 26 25 26 26 29 30 31 30 31 31 32 33 34 33 34 34 114.2082 122.8876 122.9036 110.6502 110.6366 110.251 112.5199 104.4907 110.2697 110.4144 110.0793 108.8908 105.048 110.2082 114.3516 108.0585 110.689 108.3111 111.2092 109.6827 109.9913 109.6361 109.2943 106.9294 126.8774 125.1339 107.9795 127.1583 124.8416 107.993 110.8921 111.499 111.4749 105.7219 109.8196 107.2129 111.1868 111.724 110.9134 109.2795 106.3115 107.2023 111.1764 111.9752 110.9227 109.8216 105.0784 107.5834 109.3806 112.6179 111.8683 106.3275 107.1431 109.211 109.5277 112.5224 111.8077 106.4288 107.2606 109.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 7 10 7 10 13 14 13 14 14 13 14 13 2 2 2 2 -1 -1 -2 -2 180.1337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1799 180.0372 180.0545 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 9 9 22 22 8 8 22 22 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 7 7 7 8 8 8 17 17 17 6 6 6 8 8 8 17 17 17 6 6 7 7 17 17 5 5 18 18 19 19 5 5 5 20 20 20 21 21 21 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 1 5 1 5 2 6 2 6 14 27 28 14 27 28 15 23 24 15 23 24 16 25 26 16 25 26 9 18 19 9 18 19 9 18 19 13 20 21 13 20 21 13 20 21 1 3 1 3 1 3 2 3 2 3 2 3 4 27 28 4 27 28 4 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -179.5239 1.5374 0.7559 -178.1828 -178.941 1.994 0.7791 -178.2858 -60.0055 -177.5266 62.689 177.5017 59.9805 -59.8039 -179.994 -57.608 61.934 -57.2765 65.1095 -175.3484 -60.0011 63.2606 -176.5386 177.2734 -59.4649 60.7359 -114.5871 129.2446 6.9632 5.2254 -110.9429 126.7758 122.0926 5.9243 -116.357 56.6534 -64.7891 177.8737 -59.6641 178.8934 61.5562 -179.9201 58.6374 -58.6999 176.7707 -4.2674 -62.012 116.95 58.9549 -122.0832 176.3571 -4.5508 -66.0046 113.0875 52.4437 -128.4642 -17.8603 103.1667 -141.567 103.6744 -135.2986 -20.0323 -139.5104 -18.4834 96.783 -166.047 75.9575 -47.5 70.1641 -47.8315 -171.2889 -45.2286 -163.2242 73.3184 -166.5478 75.2926 -47.7968 68.9655 -49.1941 -172.2835 -46.4818 -164.6414 72.2692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8074 LenP2D= 26582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.61D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00122 0.00402 0.00424 0.00518 0.00682 0.00787 0.00972 0.01317 0.01340 0.02030 0.02623 0.02831 0.03107 0.03598 0.03941 0.04078 0.04184 0.04275 0.04401 0.04566 0.04907 0.05113 0.05474 0.05526 0.05556 0.05574 0.05625 0.05672 0.05740 0.05878 0.06212 0.06535 0.07381 0.08747 0.09189 0.09383 0.09452 0.09615 0.12326 0.12972 0.13022 0.13436 0.13996 0.15223 0.15916 0.15960 0.15978 0.16003 0.16039 0.16219 0.16497 0.19012 0.19513 0.20140 0.21869 0.22697 0.23541 0.24397 0.24917 0.26224 0.27709 0.29571 0.30329 0.30443 0.30839 0.32149 0.32250 0.33713 0.33946 0.33976 0.34075 0.34092 0.34118 0.34136 0.34149 0.34190 0.34232 0.34281 0.34311 0.34329 0.34430 0.34498 0.34563 0.35728 0.36111 0.36558 0.38414 0.38902 0.39719 0.45383 0.46696 0.49178 0.92299 0.94122 1.05405 RFO step: Lambda=-2.60656127D-08. 1 2 0.00110126 0.00000073 0.00000054 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A62 A63 A64 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 2.36589 2.36510 2.66129 2.66891 1.93344 2.81929 2.81857 2.81384 2.92947 2.95286 2.91759 2.09001 2.89901 2.08486 2.08566 2.78538 2.09234 2.09199 2.78985 2.08913 2.12093 2.91008 2.11876 2.09024 2.91178 2.11992 2.08636 2.33240 2.09032 2.08841 2.08498 2.08970 2.08849 2.08548 1.99964 2.14324 2.13927 1.94977 1.94009 1.96798 2.01068 1.83163 1.94736 1.92408 1.87357 1.87239 1.85132 1.97863 1.96081 1.90283 1.88923 1.87872 1.95977 1.89848 1.88316 1.92780 1.92132 1.87058 2.18910 2.21970 1.87438 2.18016 2.23542 1.86760 1.96901 1.88745 1.95070 1.89126 1.90276 1.85842 1.97572 1.93805 1.86788 1.92191 1.89529 1.86004 1.97840 1.94295 1.87140 1.91739 1.89029 1.85813 1.91986 1.95966 1.92804 1.87308 1.89134 1.88975 1.92319 1.96490 1.91901 1.87236 1.89685 1.88562 3.07495 3.14861 3.12136 3.15909 3.12384 -0.01323 0.02990 -3.10717 -3.12220 0.02008 -0.02815 3.11413 -1.16950 3.02220 0.98208 2.89864 0.80716 -1.23296 2.78508 -1.32587 0.69761 -1.29828 0.87396 2.89744 -1.28096 0.89117 2.91702 2.79720 -1.31385 0.71199 -2.10880 2.08689 -0.04792 0.01047 -2.07703 2.07135 2.03259 -0.05491 -2.18971 0.89053 -1.24861 3.01091 -1.17788 2.96617 0.94251 3.07124 0.93211 -1.09156 -3.13628 0.00068 -0.96120 2.17577 1.07359 -2.07262 3.12422 -0.01808 -1.02254 2.11834 1.01639 -2.12591 -0.33027 1.74266 -2.51635 1.78442 -2.42583 -0.40166 -2.40811 -0.33518 1.68900 -3.11865 1.07994 -1.03145 0.98355 -1.10105 3.07075 -1.04697 -3.13157 1.04023 -3.05574 1.13805 -0.96531 1.04153 -1.04787 3.13196 -0.98137 -3.07077 1.10906 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -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 -0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00009 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00010 -0.00012 0.00003 0.00000 -0.00001 -0.00009 -0.00003 0.00010 0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00005 0.00002 0.00004 -0.00003 -0.00001 -0.00008 0.00004 0.00004 -0.00001 0.00002 0.00000 -0.00007 -0.00003 0.00005 0.00000 0.00003 0.00002 0.00006 0.00002 -0.00001 0.00000 -0.00009 0.00001 0.00001 0.00000 0.00004 -0.00007 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00003 0.00002 0.00012 -0.00009 0.00002 -0.00004 0.00005 -0.00002 0.00007 0.00000 -0.00013 0.00005 -0.00014 0.00004 0.00024 0.00029 0.00024 0.00031 0.00035 0.00030 0.00008 0.00001 0.00005 0.00013 0.00006 0.00011 0.00038 0.00044 0.00046 0.00037 0.00043 0.00046 0.00014 0.00017 0.00017 0.00005 0.00007 0.00008 0.00017 0.00019 0.00020 -0.00015 -0.00014 -0.00014 -0.00010 -0.00009 -0.00010 -0.00016 -0.00015 -0.00015 -0.00009 -0.00002 -0.00011 -0.00003 -0.00013 -0.00006 0.00012 -0.00006 0.00011 -0.00007 0.00006 -0.00012 0.00016 0.00016 0.00018 0.00017 0.00017 0.00019 0.00017 0.00017 0.00019 0.00042 0.00050 0.00045 0.00050 0.00059 0.00054 0.00046 0.00054 0.00049 0.00044 0.00049 0.00043 0.00037 0.00041 0.00035 0.00040 0.00045 0.00039 0.00002 -0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00006 -0.00004 0.00000 0.00004 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00016 -0.00002 -0.00005 0.00006 0.00000 -0.00004 -0.00005 0.00003 0.00000 -0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00006 0.00001 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00006 0.00007 -0.00002 0.00003 0.00001 -0.00003 0.00003 0.00005 -0.00007 0.00001 0.00001 -0.00005 -0.00005 0.00004 -0.00007 0.00009 0.00004 0.00007 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-0.00002 0.00004 -0.00004 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00018 0.00008 -0.00017 0.00009 0.00000 -0.00005 -0.00014 0.00000 0.00010 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00009 0.00000 0.00003 0.00004 0.00005 -0.00008 0.00003 0.00003 -0.00002 -0.00001 -0.00011 -0.00003 0.00011 -0.00003 0.00005 0.00001 -0.00010 0.00001 0.00010 -0.00007 0.00004 0.00003 0.00001 -0.00003 0.00003 -0.00007 0.00000 0.00005 0.00008 -0.00004 0.00004 -0.00009 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00005 -0.00004 0.00008 -0.00003 -0.00026 0.00020 -0.00013 -0.00012 0.00006 -0.00029 -0.00011 -0.00029 -0.00017 -0.00012 0.00000 0.00056 0.00069 0.00062 0.00058 0.00071 0.00065 -0.00009 -0.00025 -0.00015 0.00002 -0.00014 -0.00004 0.00157 0.00147 0.00154 0.00141 0.00130 0.00137 -0.00005 -0.00004 -0.00006 -0.00017 -0.00016 -0.00018 -0.00007 -0.00006 -0.00008 -0.00029 -0.00031 -0.00034 -0.00025 -0.00027 -0.00030 -0.00030 -0.00032 -0.00034 0.00026 0.00007 0.00029 0.00010 0.00027 0.00008 0.00033 0.00021 0.00036 0.00023 0.00033 0.00020 -0.00064 -0.00075 -0.00061 -0.00072 -0.00084 -0.00070 -0.00059 -0.00071 -0.00057 0.00065 0.00074 0.00079 0.00077 0.00085 0.00090 0.00075 0.00083 0.00088 0.00087 0.00092 0.00081 0.00094 0.00100 0.00088 0.00092 0.00097 0.00086 2.36590 2.36504 2.66121 2.66897 1.93344 2.81928 2.81860 2.81378 2.92945 2.95300 2.91759 2.08998 2.89903 2.08487 2.08567 2.78536 2.09232 2.09198 2.78989 2.08914 2.12091 2.91012 2.11872 2.09021 2.91180 2.11991 2.08637 2.33240 2.09036 2.08843 2.08497 2.08971 2.08851 2.08548 1.99964 2.14328 2.13924 1.94995 1.94016 1.96781 2.01077 1.83163 1.94731 1.92394 1.87356 1.87250 1.85131 1.97866 1.96082 1.90281 1.88922 1.87871 1.95974 1.89853 1.88307 1.92780 1.92135 1.87062 2.18916 2.21962 1.87440 2.18019 2.23540 1.86759 1.96890 1.88743 1.95081 1.89123 1.90281 1.85844 1.97562 1.93806 1.86798 1.92184 1.89533 1.86007 1.97841 1.94292 1.87143 1.91732 1.89029 1.85818 1.91994 1.95962 1.92808 1.87299 1.89139 1.88971 1.92318 1.96493 1.91900 1.87231 1.89681 1.88570 3.07492 3.14834 3.12157 3.15896 3.12371 -0.01317 0.02961 -3.10727 -3.12250 0.01990 -0.02827 3.11413 -1.16895 3.02288 0.98270 2.89923 0.80787 -1.23231 2.78498 -1.32612 0.69746 -1.29827 0.87382 2.89740 -1.27938 0.89264 2.91856 2.79861 -1.31255 0.71337 -2.10885 2.08685 -0.04797 0.01030 -2.07719 2.07118 2.03252 -0.05497 -2.18979 0.89023 -1.24892 3.01057 -1.17813 2.96590 0.94221 3.07094 0.93179 -1.09190 -3.13602 0.00076 -0.96091 2.17587 1.07387 -2.07254 3.12456 -0.01788 -1.02218 2.11857 1.01672 -2.12571 -0.33091 1.74191 -2.51696 1.78370 -2.42667 -0.40235 -2.40870 -0.33589 1.68843 -3.11800 1.08067 -1.03066 0.98431 -1.10020 3.07165 -1.04623 -3.13074 1.04111 -3.05487 1.13896 -0.96450 1.04247 -1.04688 3.13285 -0.98045 -3.06980 1.10992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.004850 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.081152e-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 R33 R34 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 15 15 15 16 16 16 8 9 8 9 22 10 11 12 6 7 8 17 9 18 19 13 20 21 14 27 28 15 23 24 16 25 26 14 29 30 31 32 33 34 1.252 1.2516 1.4083 1.4123 1.0231 1.4919 1.4915 1.489 1.5502 1.5626 1.5439 1.106 1.5341 1.1033 1.1037 1.474 1.1072 1.107 1.4763 1.1055 1.1223 1.5399 1.1212 1.1061 1.5408 1.1218 1.1041 1.2343 1.1062 1.1051 1.1033 1.1058 1.1052 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 11 6 6 6 7 7 8 5 5 5 9 9 18 5 5 5 13 13 20 1 1 3 2 2 3 4 4 4 14 14 27 4 4 4 15 15 23 4 4 4 16 16 25 11 11 11 29 29 30 12 12 12 32 32 33 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 9 22 22 11 12 12 7 8 17 8 17 17 9 18 19 18 19 19 13 20 21 20 21 21 3 5 5 3 6 6 14 27 28 27 28 28 15 23 24 23 24 24 16 25 26 25 26 26 29 30 31 30 31 31 32 33 34 33 34 34 114.571 122.7988 122.5711 111.7136 111.1587 112.7568 115.2034 104.9447 111.5756 110.2415 107.3475 107.2802 106.0725 113.3672 112.3461 109.0239 108.2448 107.6429 112.2863 108.775 107.8972 110.4547 110.0835 107.1761 125.4264 127.1792 107.3938 124.9139 128.0803 107.0058 112.8159 108.1431 111.7668 108.3611 109.0199 106.4798 113.2003 111.0422 107.0216 110.1174 108.5921 106.5724 113.3537 111.3228 107.2235 109.8584 108.3055 106.463 110.0 112.28 110.4685 107.3196 108.366 108.2747 110.1906 112.5807 109.9513 107.2785 108.6815 108.0383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 7 10 7 13 14 13 14 13 14 2 2 2 -1 -1 -2 176.1818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4019 178.8409 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 9 9 22 22 8 8 22 22 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 7 7 7 8 8 8 17 17 17 6 6 6 8 8 8 17 17 17 6 6 7 7 17 17 5 5 18 18 19 19 5 5 5 20 20 20 21 21 21 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 1 5 1 5 2 6 2 6 14 27 28 14 27 28 15 23 24 15 23 24 16 25 26 16 25 26 9 18 19 9 18 19 9 18 19 13 20 21 13 20 21 13 20 21 1 3 1 3 1 3 2 3 2 3 2 3 4 27 28 4 27 28 4 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 178.9826 -0.7583 1.7133 -178.0276 -178.8891 1.1502 -1.6128 178.4265 -67.0077 173.1592 56.2691 166.08 46.2469 -70.6432 159.5731 -75.9668 39.9701 -74.3861 50.074 166.0109 -73.3935 51.0602 167.1329 160.2679 -75.2783 40.7943 -120.8254 119.5698 -2.7454 0.5998 -119.0049 118.6798 116.4587 -3.1461 -125.4613 51.0234 -71.5399 172.5126 -67.4876 169.9491 54.0016 175.9692 53.4059 -62.5415 -179.6958 0.0392 -55.0727 124.6623 61.5125 -118.7525 179.0048 -1.0362 -58.5873 121.3718 58.2351 -121.8059 -18.9232 99.8471 -144.1761 102.2397 -138.9901 -23.0132 -137.9746 -19.2043 96.7725 -178.6855 61.8758 -59.0976 56.3532 -63.0856 175.941 -59.987 -179.4258 59.6008 -175.0808 65.2053 -55.308 59.6753 -60.0386 179.4481 -56.2284 -175.9422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,10,6,5,9,8,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,6.2,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCC3C3CCCC2C2CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s3s6;s4;s4;s4;s7;s10s13;s11;s12;s5;s6;s6;s7;s7;s3;s11;s11;s12;s12;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.598372 0.000000 2.321286 2.322795 0.000000 5.745610 4.391752 4.575963 0.000000 2.428529 3.591665 2.332120 5.229960 0.000000 3.591072 2.418192 2.325207 4.857951 1.530866 0.000000 3.036940 4.561644 3.389780 4.852385 1.521284 2.538069 0.000000 1.222494 3.476400 1.371627 5.087933 1.509661 2.403996 2.489084 0.000000 3.475285 1.222140 1.370521 4.372981 2.407073 1.502129 3.470314 2.302468 0.000000 5.389605 5.109531 4.783760 1.457316 4.897688 4.888771 4.134309 4.893334 4.753358 0.000000 6.149852 3.809547 4.637064 1.464240 5.081203 4.334189 4.842086 5.252856 4.002511 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0.92815 0.90441 0.89783 0.24566 0.18873 0.18139 0.51609 0.21005 0.51178 0.21940 0.50996 0.21429 0.51306 0.23644 0.50954 0.21997 0.48538 0.15976 0.52110 0.29714 0.52171 0.24048 0.52085 0.30079 0.52195 0.23578 0.51522 0.23231 0.51599 0.26760 0.51377 0.26301 0.51838 0.26805 0.51065 0.24468 0.51431 0.26376 0.51852 0.26183 0.51123 0.25069 0.4134 0.4586 2.3341 2.4143 -85.5509 -106.6972 -93.3668 6.0859 -8.0443 4.1882 9.6541 -11.4922 1.8381 6.0859 -8.0443 4.1882 -26.1593 35.8883 -9.4354 -0.6200 -16.2506 26.5575 -14.6954 -12.5970 7.1224 -15.7451 -3597.3048 -1332.5804 -644.3399 73.6893 -76.6336 -5.4950 9.1398 27.8971 45.3638 -827.6096 -744.9560 -322.4824 57.4859 -12.9526 30.0390 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,10,6,5,9,8,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,6.2,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCC3C3CCCC2C2CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s3s6;s4;s4;s4;s7;s10s13;s11;s12;s5;s6;s6;s7;s7;s3;s11;s11;s12;s12;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692337 0.000000 2.365331 2.363140 0.000000 5.980729 4.670623 4.888937 0.000000 2.507459 3.688540 2.380536 5.289422 0.000000 3.676674 2.507631 2.369694 4.840455 1.550209 0.000000 3.088985 4.795131 3.531899 4.936677 1.562587 2.628278 0.000000 1.251977 3.562190 1.408295 5.293993 1.543922 2.453832 2.548474 0.000000 3.565990 1.251558 1.412328 4.580648 2.464424 1.534090 3.644070 2.373200 0.000000 5.549928 5.389952 5.045297 1.491904 4.935443 4.884409 4.182127 5.042921 4.954907 0.000000 6.592073 4.409498 5.204806 1.491521 5.345956 4.551258 5.097629 5.685491 4.492399 2.469193 0.000000 7.129989 5.770805 6.063038 1.489018 6.712637 6.272319 6.345706 6.557275 5.844246 2.458992 2.481932 0.000000 3.654073 4.657285 3.677071 3.569453 2.522127 3.026341 1.473957 3.081957 3.701978 2.710466 3.890204 4.940932 0.000000 4.418889 4.814166 4.140078 2.472544 3.567457 3.740457 2.706581 3.866812 4.098100 1.476326 3.023789 3.770685 1.234252 0.000000 7.035120 3.793957 5.210275 2.530961 5.797042 4.695999 5.940345 6.020704 4.301838 3.824223 1.539949 3.161290 4.933610 4.245447 0.000000 6.972181 6.241957 6.143389 2.531871 7.105592 6.881949 6.790099 6.627797 6.252149 3.126127 3.836776 1.540846 5.439353 4.332152 4.358012 0.000000 2.831466 4.380763 3.089756 6.383985 1.105985 2.210723 2.166901 2.149729 3.202192 5.986707 6.372383 7.815104 3.443259 4.576752 6.777108 8.201730 0.000000 4.403885 2.844802 3.114447 5.790061 2.230922 1.103263 3.387812 3.226251 2.161946 5.897934 5.310797 7.211986 3.999473 4.761539 5.286177 7.893138 2.395197 0.000000 4.388626 2.830676 3.109895 4.147805 2.218620 1.103686 2.665001 3.214986 2.152146 4.204165 3.659935 5.608505 2.649801 3.162249 3.956662 6.415268 2.994318 1.781408 0.000000 4.078162 5.352301 4.412938 5.493781 2.186618 2.964250 1.107218 3.493641 4.272016 4.715081 5.412746 6.929731 2.130525 3.279542 6.290749 7.546405 2.439396 3.455136 2.829827 0.000000 2.774130 5.602396 3.955018 5.607266 2.174947 3.546232 1.107034 2.711643 4.395285 4.689921 5.975871 6.925624 2.125725 3.267909 6.876317 7.177091 2.486553 4.266612 3.735067 1.781964 0.000000 2.693146 2.684598 1.023132 5.140109 3.364376 3.352780 4.424304 2.142687 2.144128 5.422050 5.618334 6.127835 4.428770 4.718951 5.498924 5.992244 4.022132 4.046548 4.029803 5.367397 4.730529 0.000000 7.573818 5.466738 6.297018 2.163937 6.245142 5.478964 5.821564 6.695845 5.561680 2.880262 1.121202 2.690236 4.574895 3.645410 2.194594 4.204631 7.238699 6.176509 4.499095 5.999518 6.686415 6.730868 0.000000 6.041216 4.099238 4.762024 2.100952 4.498147 3.713572 4.205563 5.073930 3.971897 2.529182 1.106109 3.397169 3.132097 2.525323 2.163580 4.625247 5.471282 4.441310 2.725212 4.404926 5.159161 5.353801 1.785506 0.000000 7.886337 6.717230 6.981772 2.165738 7.363142 6.977096 6.795568 7.343306 6.731184 2.670502 2.893684 1.121811 5.338412 4.115054 3.806861 2.192492 8.448608 7.903778 6.209785 7.270028 7.352769 7.122227 2.667444 3.763495 0.000000 7.721953 5.672356 6.357276 2.099918 7.188926 6.532950 7.001063 7.043131 5.979145 3.384073 2.556082 1.104052 5.663533 4.564542 2.698906 2.159110 8.281996 7.381755 5.865381 7.553127 7.674672 6.372336 2.721408 3.622763 1.783083 0.000000 5.534343 5.965204 5.313337 2.115450 5.412003 5.567927 4.640559 5.254580 5.489215 1.105521 3.408366 2.578432 3.226322 2.104746 4.628538 2.677579 6.451879 6.634679 5.038019 5.309213 4.924032 5.537672 3.805023 3.592213 2.783755 3.639723 0.000000 6.464714 6.258136 6.043406 2.174236 5.641883 5.573859 4.694669 5.953778 5.840743 1.122348 2.730148 2.834795 3.257023 2.125840 4.238649 3.715316 6.635202 6.514311 4.759926 5.013015 5.206747 6.489908 2.697916 2.776506 2.590052 3.731156 1.784882 0.000000 7.678750 4.101865 5.789628 3.476830 6.145834 4.888477 6.329930 6.577616 4.685294 4.619844 2.181793 4.130005 5.457406 4.901112 1.106152 5.416940 7.033036 5.277619 4.083533 6.512220 7.345284 6.177519 2.506820 2.499306 4.614529 3.622428 5.529184 4.874320 0.000000 7.763784 4.512802 5.927105 2.843983 6.756041 5.701247 6.890422 6.821889 5.135314 4.285626 2.209804 2.923282 5.797848 4.978052 1.105139 4.041566 7.762467 6.310988 5.020143 7.304120 7.770247 6.057694 2.583893 3.103628 3.569461 2.120672 4.927629 4.672236 1.781223 0.000000 6.278836 2.753979 4.284521 2.794504 5.166179 4.023157 5.557872 5.240517 3.372478 4.032832 2.185649 3.597132 4.707886 4.194728 1.103324 4.502794 6.127603 4.615270 3.495029 6.018664 6.470236 4.517774 3.112950 2.502418 4.444009 3.227951 4.749113 4.680598 1.791643 1.789791 0.000000 8.014297 7.140532 7.158798 3.476653 8.203533 7.936742 7.890756 7.697001 7.252414 4.113326 4.629350 2.184774 6.526850 5.395653 5.015005 1.105824 9.300138 8.926940 7.452568 8.632124 8.267235 6.937386 4.833431 5.523714 2.528072 2.473058 3.642192 4.540333 6.029583 4.484926 5.251054 0.000000 6.665238 6.690845 6.219874 2.875852 6.986301 6.999175 6.497559 6.482233 6.498605 2.911325 4.316272 2.214367 5.149927 4.065359 5.099303 1.105183 8.056015 8.062825 6.566488 7.278180 6.737516 6.106207 4.664674 4.930137 2.565978 3.101480 2.118388 3.470276 6.144629 4.947358 5.210101 1.780524 0.000000 6.416050 5.567531 5.444519 2.760258 6.723932 6.471707 6.635262 6.074208 5.639255 3.517336 4.023097 2.180041 5.411090 4.448328 4.264995 1.103587 7.802640 7.465256 6.153469 7.479548 7.018618 5.159864 4.629857 4.740826 3.108267 2.516440 3.122512 4.333384 5.366538 3.976012 4.147934 1.795143 1.787367 0.000000 0.7036096 0.3105272 0.2785142 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= 192 192 192 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8052 LenP2D= 26251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.11D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.605544193018 -726.727643545337 -0.122099352319 -726.844403429468 -0.116759884131 -726.222770531596 0.621632897871 -726.959427548285 -0.736657016689 -727.005783108279 -0.046355559994 -727.007566652490 -0.001783544211 -727.007665114104 -0.000098461614 -727.007679901621 -0.000014787516 -727.007737919803 -0.000058018182 -727.007737960899 -0.000000041096 -727.007738154678 -0.000000193780 -727.007738456276 -0.000000301598 -727.007738508592 -0.000000052316 -727.007738508992 -0.000000000400 -727.007738509261 -0.000000000269 -727.007738509247 0.000000000014 -727.007738509 17 7.246852235949e+02 -3.941796593769e+03 1.366709576195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62636109e-01 1.80410004e-01 9.18292270e-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 34 8 8 7 7 6 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 1 1 -0.013687289 0.032566403 -0.032789643 0.025736187 -0.041821666 -0.010060854 0.004314664 -0.005209756 -0.027193701 0.001293788 -0.008400477 -0.004452876 -0.005838609 -0.009243331 0.012972811 -0.011720850 0.002526470 0.007484614 0.006671810 0.011761397 0.002255583 -0.003524047 -0.000412594 0.019561368 -0.005049108 0.005140862 0.022429636 -0.017766492 0.007764401 -0.004621174 -0.006562343 -0.015149544 -0.005832866 0.000854599 0.002715971 -0.020032289 -0.055684205 0.005929689 0.014584908 0.054589219 0.000633604 -0.007271152 0.002311696 -0.012090546 0.005039370 0.010072429 0.007391762 -0.004478305 -0.005416251 0.004396184 0.000204738 -0.001362614 -0.006025955 0.003949033 0.003685406 -0.000130902 0.002955668 -0.002132877 -0.000433330 0.006767263 -0.003528147 0.005218482 -0.002691662 0.003069612 -0.000986452 -0.007075988 0.006549151 0.004469101 0.013209463 -0.006202224 0.006245288 -0.000401341 0.008942218 0.002150829 0.012586608 -0.003513275 -0.007414915 0.003205089 0.005472040 0.001993052 -0.005943024 0.007085689 0.005818302 0.013209716 -0.002942658 -0.004723311 0.003297182 0.006391643 -0.001284366 -0.001358859 -0.002412194 0.001046304 -0.004715983 0.006372106 -0.000348444 -0.002619712 -0.000810919 0.007320712 0.000218147 -0.005258154 -0.001413223 -0.002391766 0.055684205 0.012790058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.028201175451 -727.028212401400 -0.000011225949 -727.028212354340 0.000000047060 -727.028212452025 -0.000000097685 -727.028212461163 -0.000000009139 -727.028212465899 -0.000000004736 -727.028212466087 -0.000000000188 -727.028212466104 -0.000000000017 -727.028212466115 -0.000000000010 -727.028212466 9 7.233805027268e+02 -3.884681818595e+03 1.338978207601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13254 0.85914 0.97835 0.85102 1.04497 1.08678 1.24126 0.35677 0.28249 0.37000 1.13253 0.85914 0.97762 0.85349 1.01406 1.05211 1.30713 0.32787 0.25764 0.42958 1.15923 0.83102 0.83938 0.69762 1.09423 1.01226 1.00228 0.38671 0.13101 0.20641 1.15947 0.83082 0.83511 0.77016 1.01037 0.90150 1.07658 0.19117 0.07191 0.25363 1.17432 0.81412 0.72690 0.59430 0.91948 0.85790 0.85128 0.18000 -0.00576 0.06211 1.17422 0.81420 0.72540 0.66086 0.92778 0.87929 0.89094 0.20540 0.10688 0.15300 1.17425 0.81425 0.72690 0.66091 0.85152 0.90632 0.92892 0.09677 0.14946 0.20076 1.17461 0.81403 0.79653 0.25172 0.73519 0.81525 0.91104 0.14352 0.07470 0.13993 1.17462 0.81414 0.80003 0.23538 0.74692 0.82546 0.88497 0.12984 0.06123 0.14532 1.17429 0.81418 0.73314 0.65577 0.85982 0.85165 0.94533 0.10802 0.08763 0.18081 1.17435 0.81423 0.73243 0.62039 0.94194 0.83976 0.83925 0.17929 0.03765 0.12797 1.17435 0.81425 0.73344 0.61199 0.80196 0.94043 0.88148 0.09596 0.16135 0.09616 1.17447 0.81383 0.74266 0.35191 0.93502 0.79607 0.82389 0.00784 0.18914 0.18543 1.17453 0.81375 0.75041 0.32780 0.94085 0.79867 0.79652 0.00662 0.21448 0.19465 1.17424 0.81432 0.72500 0.69132 0.92944 0.86330 0.91631 0.23539 0.13213 0.21045 1.17425 0.81435 0.72668 0.67941 0.92248 0.91060 0.87273 0.22306 0.21076 0.14782 0.51131 0.22274 0.50771 0.22764 0.50429 0.22204 0.50845 0.25044 0.50413 0.22710 0.48191 0.16599 0.51212 0.30827 0.51625 0.27319 0.51201 0.31079 0.51750 0.27046 0.51038 0.25680 0.50620 0.28071 0.50937 0.28523 0.51287 0.28508 0.50724 0.22990 0.50928 0.27917 0.51319 0.27971 0.50833 0.25793 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 34 O O N N C 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 H H -0.203317 -0.211167 -0.360148 -0.100719 -0.174634 -0.537973 -0.510049 0.143492 0.182091 -0.410656 -0.307267 -0.311362 -0.020252 -0.018270 -0.691900 -0.682140 0.265948 0.264647 0.273671 0.241106 0.268765 0.352105 0.179605 0.210560 0.177203 0.212039 0.232823 0.213089 0.205406 0.202052 0.262862 0.211550 0.207098 0.233738 0.00000 1.84707617e-01 1.42335538e-01 9.93910414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4695 0.3618 2.5263 2.5949 -85.5306 -108.5302 -93.4957 6.3164 -7.8041 1.7396 10.3215 -12.6780 2.3565 6.3164 -7.8041 1.7396 -26.0814 28.1340 -10.6396 4.7407 -17.4486 26.8100 -15.9225 -12.7783 17.7032 -15.3767 -3624.9109 -1387.9230 -790.1930 93.8211 -155.2693 12.7195 -42.4688 -38.5113 12.9329 -843.7249 -766.7237 -369.5173 49.1867 -52.7397 35.0985 0 -727.0282125 2.863E-9 1.097E-5 7.6738161,-9.4257849,1.7519689,4.6960733,-5.8021683,1.2933367 C01 [X(C12H18N2O2)] 0.1847076 0.1423355 0.9939104 @ 0.000008803 0.000025496 -0.000003856 -0.000013192 0.000009710 0.000002997 -0.000001354 0.000045623 0.000002972 -0.000004985 0.000002352 -0.000006405 0.000000740 0.000010608 0.000009520 -0.000018490 -0.000006915 0.000003531 -0.000004997 0.000018162 0.000012169 0.000000396 -0.000045565 -0.000027817 0.000022138 -0.000021272 -0.000006208 0.000020094 0.000012560 0.000007335 -0.000000939 0.000006127 0.000029784 0.000003557 -0.000018402 0.000012142 -0.000006382 -0.000001219 -0.000006652 -0.000005409 -0.000005560 -0.000004366 -0.000021525 0.000002440 0.000006012 0.000000422 0.000008486 0.000000905 0.000004757 -0.000005314 -0.000005930 -0.000001210 0.000000478 -0.000001404 0.000002258 0.000008650 -0.000004725 0.000001766 0.000004542 -0.000002904 0.000002201 0.000002231 -0.000005244 -0.000002596 -0.000003212 -0.000003785 -0.000004190 -0.000008487 -0.000005065 0.000001634 -0.000000799 0.000001416 -0.000002084 -0.000005597 0.000007035 0.000002856 -0.000010864 -0.000001080 0.000001514 -0.000004508 -0.000004977 -0.000002282 0.000002991 -0.000004115 0.000001273 -0.000008456 0.000008588 0.000000809 0.000001622 -0.000007464 0.000003858 -0.000002784 -0.000012689 0.000004695 -0.000008425 -0.000000132 0.000007012 0.000002660 0.000008056 -0.000001150 -0.000007359 0.000002359 204.1405999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,10,6,5,9,8,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,6.2,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCC3C3CCCC2C2CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s3s6;s4;s4;s4;s7;s10s13;s11;s12;s5;s6;s6;s7;s7;s3;s11;s11;s12;s12;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000151470 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,7,10,6,5,9,8,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,6.2,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCC3C3CCCC2C2CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s3s6;s4;s4;s4;s7;s10s13;s11;s12;s5;s6;s6;s7;s7;s3;s11;s11;s12;s12;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-715.inp" -scrdir="/scratch/" chk=000151470-Freq.chk nprocshared=8 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 000151470 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 16 16 14 14 12 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 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| 0.000083 0.000028 0.071610 0.026924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.952049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.2949018453 196 456 196 60 60 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 34 34 34 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,10,6,5,9,8,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,6.2,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCC3C3CCCC2C2CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s3s6;s4;s4;s4;s7;s10s13;s11;s12;s5;s6;s6;s7;s7;s3;s11;s11;s12;s12;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692337 0.000000 2.365331 2.363140 0.000000 5.980729 4.670623 4.888937 0.000000 2.507459 3.688540 2.380536 5.289422 0.000000 3.676674 2.507631 2.369694 4.840455 1.550208 0.000000 3.088984 4.795131 3.531899 4.936678 1.562586 2.628278 0.000000 1.251977 3.562190 1.408295 5.293994 1.543922 2.453832 2.548474 0.000000 3.565990 1.251559 1.412328 4.580648 2.464424 1.534090 3.644070 2.373200 0.000000 5.549928 5.389952 5.045297 1.491904 4.935443 4.884408 4.182128 5.042922 4.954907 0.000000 6.592073 4.409499 5.204807 1.491521 5.345956 4.551258 5.097630 5.685492 4.492400 2.469193 0.000000 7.129989 5.770805 6.063038 1.489018 6.712636 6.272318 6.345706 6.557275 5.844246 2.458992 2.481932 0.000000 3.654073 4.657285 3.677072 3.569453 2.522127 3.026340 1.473958 3.081957 3.701978 2.710465 3.890204 4.940931 0.000000 4.418889 4.814166 4.140078 2.472544 3.567456 3.740456 2.706582 3.866813 4.098100 1.476325 3.023789 3.770684 1.234252 0.000000 7.035119 3.793958 5.210276 2.530961 5.797042 4.695998 5.940345 6.020704 4.301839 3.824222 1.539948 3.161290 4.933609 4.245446 0.000000 6.972181 6.241958 6.143390 2.531870 7.105591 6.881948 6.790099 6.627798 6.252149 3.126128 3.836775 1.540846 5.439353 4.332152 4.358012 0.000000 2.831466 4.380763 3.089756 6.383985 1.105985 2.210723 2.166901 2.149729 3.202191 5.986707 6.372383 7.815103 3.443258 4.576752 6.777107 8.201730 0.000000 4.403885 2.844802 3.114447 5.790061 2.230922 1.103263 3.387812 3.226250 2.161945 5.897933 5.310797 7.211986 3.999473 4.761538 5.286177 7.893137 2.395196 0.000000 4.388626 2.830677 3.109896 4.147806 2.218620 1.103686 2.665001 3.214986 2.152146 4.204165 3.659936 5.608505 2.649800 3.162250 3.956662 6.415269 2.994317 1.781408 0.000000 4.078162 5.352302 4.412938 5.493782 2.186618 2.964250 1.107218 3.493642 4.272016 4.715082 5.412747 6.929731 2.130525 3.279542 6.290749 7.546405 2.439395 3.455136 2.829827 0.000000 2.774130 5.602397 3.955018 5.607267 2.174947 3.546232 1.107034 2.711644 4.395285 4.689921 5.975872 6.925624 2.125726 3.267910 6.876317 7.177092 2.486553 4.266612 3.735068 1.781963 0.000000 2.693146 2.684598 1.023132 5.140109 3.364376 3.352780 4.424304 2.142687 2.144128 5.422050 5.618335 6.127835 4.428771 4.718952 5.498925 5.992244 4.022132 4.046548 4.029804 5.367398 4.730529 0.000000 7.573818 5.466739 6.297019 2.163938 6.245142 5.478964 5.821565 6.695846 5.561681 2.880262 1.121202 2.690236 4.574895 3.645411 2.194594 4.204631 7.238699 6.176509 4.499096 5.999519 6.686416 6.730869 0.000000 6.041215 4.099239 4.762024 2.100952 4.498147 3.713571 4.205563 5.073930 3.971897 2.529181 1.106109 3.397168 3.132096 2.525322 2.163579 4.625247 5.471281 4.441310 2.725212 4.404926 5.159161 5.353801 1.785506 0.000000 7.886336 6.717230 6.981772 2.165738 7.363142 6.977095 6.795568 7.343306 6.731184 2.670502 2.893683 1.121811 5.338411 4.115054 3.806861 2.192492 8.448607 7.903778 6.209785 7.270028 7.352769 7.122227 2.667443 3.763494 0.000000 7.721953 5.672356 6.357277 2.099917 7.188926 6.532950 7.001063 7.043132 5.979145 3.384073 2.556082 1.104053 5.663532 4.564542 2.698906 2.159110 8.281996 7.381755 5.865381 7.553128 7.674673 6.372336 2.721408 3.622763 1.783083 0.000000 5.534343 5.965204 5.313338 2.115450 5.412003 5.567926 4.640559 5.254580 5.489215 1.105521 3.408365 2.578432 3.226322 2.104746 4.628538 2.677580 6.451878 6.634678 5.038019 5.309213 4.924032 5.537672 3.805023 3.592212 2.783755 3.639723 0.000000 6.464713 6.258136 6.043406 2.174236 5.641882 5.573858 4.694669 5.953778 5.840743 1.122348 2.730147 2.834795 3.257023 2.125839 4.238648 3.715316 6.635201 6.514310 4.759926 5.013015 5.206747 6.489908 2.697917 2.776506 2.590052 3.731156 1.784881 0.000000 7.678750 4.101866 5.789629 3.476830 6.145834 4.888477 6.329931 6.577617 4.685294 4.619844 2.181793 4.130005 5.457405 4.901111 1.106152 5.416940 7.033035 5.277619 4.083533 6.512220 7.345285 6.177520 2.506820 2.499307 4.614529 3.622428 5.529185 4.874320 0.000000 7.763784 4.512802 5.927106 2.843983 6.756041 5.701247 6.890422 6.821890 5.135315 4.285626 2.209804 2.923282 5.797847 4.978051 1.105139 4.041565 7.762467 6.310988 5.020144 7.304121 7.770247 6.057694 2.583893 3.103628 3.569460 2.120672 4.927629 4.672236 1.781223 0.000000 6.278836 2.753979 4.284521 2.794504 5.166179 4.023156 5.557873 5.240517 3.372478 4.032831 2.185649 3.597133 4.707885 4.194727 1.103325 4.502795 6.127603 4.615269 3.495029 6.018664 6.470237 4.517775 3.112950 2.502418 4.444009 3.227951 4.749114 4.680598 1.791643 1.789791 0.000000 8.014298 7.140533 7.158799 3.476652 8.203533 7.936741 7.890756 7.697002 7.252414 4.113326 4.629350 2.184774 6.526850 5.395653 5.015005 1.105824 9.300138 8.926940 7.452569 8.632124 8.267236 6.937387 4.833431 5.523714 2.528072 2.473058 3.642193 4.540333 6.029583 4.484926 5.251055 0.000000 6.665238 6.690846 6.219874 2.875853 6.986301 6.999175 6.497559 6.482233 6.498606 2.911325 4.316272 2.214367 5.149927 4.065359 5.099304 1.105183 8.056015 8.062825 6.566489 7.278181 6.737517 6.106207 4.664675 4.930137 2.565978 3.101481 2.118389 3.470277 6.144629 4.947359 5.210102 1.780524 0.000000 6.416050 5.567531 5.444519 2.760257 6.723932 6.471706 6.635262 6.074208 5.639255 3.517335 4.023096 2.180040 5.411090 4.448328 4.264995 1.103587 7.802639 7.465255 6.153470 7.479548 7.018619 5.159865 4.629857 4.740825 3.108266 2.516439 3.122512 4.333383 5.366538 3.976011 4.147934 1.795144 1.787367 0.000000 C12H18N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,11,12,13,14,7,10,6,5,9,8,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,6.2,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCC3C3CCCC2C2CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s3s6;s4;s4;s4;s7;s10s13;s11;s12;s5;s6;s6;s7;s7;s3;s11;s11;s12;s12;s10;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7036097 0.3105272 0.2785142 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= 8778 NPrTT= 44346 LenC2= 8052 LenP2D= 26251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.11D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.639824084252 -726.746444313415 -0.106620229163 -726.852114720699 -0.105670407285 -726.239132580072 0.612982140628 -726.988121227129 -0.748988647057 -727.025487644995 -0.037366417867 -727.027867139623 -0.002379494628 -727.028067868658 -0.000200729035 -727.028090232692 -0.000022364033 -727.028176327372 -0.000086094680 -727.028175792032 0.000000535340 -727.028176735527 -0.000000943495 -727.028176805622 -0.000000070095 -727.028176840641 -0.000000035018 -727.028176841092 -0.000000000452 -727.028176841465 -0.000000000373 -727.028176841474 -0.000000000009 -727.028176841 17 7.233806856344e+02 -3.884682086398e+03 1.338978322077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 2818572288 MDV= 2632064880 LenX= 2632064880 LenY= 2632026023 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203025. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.07D+02 8.14D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 1.27D+02 3.46D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 4.26D-01 9.80D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 1.41D-04 1.07D-03. 57 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 1.45D-08 1.06D-05. 4 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 6.39D-13 9.71D-08. 3 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 2.95D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.832 14.368 143.359 8.997 -4.500 125.528 273.837 44.861 259.849 14.617 -15.390 206.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1596.300S Sat Sep 2 17:52:08 2017 -18.76672 -18.76532 -14.05924 -13.98980 -10.02995 -10.02867 -9.94499 -9.94400 -9.94003 -9.92798 -9.91850 -9.91443 -9.91083 -9.90920 -9.88285 -9.87350 -0.98651 -0.96927 -0.88076 -0.83832 -0.76563 -0.70933 -0.68550 -0.68293 -0.65024 -0.62491 -0.60208 -0.56900 -0.55684 -0.55452 -0.51175 -0.46581 -0.45171 -0.44930 -0.42894 -0.42335 -0.41225 -0.40441 -0.39868 -0.38661 -0.38275 -0.38039 -0.37383 -0.37283 -0.36620 -0.35641 -0.34779 -0.33569 -0.32508 -0.31537 -0.31065 -0.30727 -0.29908 -0.28465 -0.25909 -0.24273 -0.23607 -0.22707 -0.21765 -0.16373 -0.07527 -0.02951 -0.00121 0.01761 0.05711 0.06827 0.07922 0.08599 0.09723 0.10348 0.10703 0.11225 0.11866 0.12366 0.12812 0.13120 0.13524 0.14748 0.15378 0.15574 0.15994 0.16281 0.16448 0.17199 0.18020 0.18527 0.19405 0.19597 0.20084 0.20969 0.21104 0.21980 0.22287 0.23130 0.23441 0.24429 0.26006 0.26796 0.27846 0.28090 0.29214 0.29858 0.30177 0.31152 0.31719 0.32194 0.33069 0.34055 0.34475 0.34918 0.36774 0.37291 0.38115 0.38853 0.40392 0.40654 0.40940 0.41611 0.42644 0.43683 0.44338 0.46541 0.47184 0.47628 0.48526 0.49097 0.51145 0.51715 0.52538 0.55153 0.58066 0.59649 0.60482 0.62038 0.65149 0.68730 0.69239 0.70258 0.75345 0.77046 0.79238 0.80125 0.81300 0.82862 0.85358 0.87437 0.87964 0.88703 0.89853 0.90892 0.92300 0.94869 0.95084 0.95542 0.98784 0.99148 1.02073 1.04177 1.04675 1.05681 1.07254 1.09091 1.09367 1.11122 1.12539 1.13428 1.16240 1.21142 1.21353 1.22512 1.26285 1.28264 1.30957 1.35345 1.38226 1.39074 1.40204 1.52329 1.67151 1.70962 22.33495 22.38930 22.45714 22.52092 22.55230 22.57023 22.61228 22.63622 22.64357 22.65636 22.66251 22.86120 31.44293 31.53900 41.52947 41.54546 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 34 O O N N C 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 H H -0.203299 -0.211185 -0.360139 -0.100679 -0.174594 -0.537960 -0.510062 0.143463 0.182089 -0.410688 -0.307333 -0.311409 -0.020206 -0.018256 -0.691848 -0.682109 0.265943 0.264637 0.273661 0.241108 0.268766 0.352113 0.179616 0.210562 0.177203 0.212055 0.232805 0.213105 0.205406 0.202044 0.262834 0.211542 0.207083 0.233731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.203299 -0.211185 -0.008026 -0.100679 0.091350 0.000339 -0.000188 0.143463 0.182089 0.035222 0.082845 0.077848 -0.020206 -0.018256 -0.021563 -0.029754 0.00000 2.16371593e-01 -1.97259577e-01 -9.77925664e-01 1.63832416e+02 1.43684283e+01 1.43359271e+02 8.99681667e+00 -4.50007639e+00 1.25528079e+02 -14.8589 -8.8310 -5.2718 -0.0008 0.0004 0.0006 15.0765 18.2917 33.4653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6535 17.2078 33.2447 49.7621 52.2213 67.7415 93.4054 135.5391 155.9393 180.2770 192.1318 212.3911 245.4090 260.0733 281.2146 296.5711 336.8907 355.8992 367.9425 389.1576 443.6473 480.7851 522.8281 524.9225 567.6071 586.3688 611.9339 708.3294 734.0302 743.1844 755.9669 795.6532 801.9978 813.3307 872.0363 890.6753 904.2118 956.0489 972.3792 987.5026 1013.0080 1055.7206 1073.3214 1073.9989 1087.0036 1112.6367 1151.9997 1163.0770 1165.9911 1174.8995 1193.5904 1198.2564 1235.0728 1242.7726 1251.7003 1276.3289 1283.8442 1288.6169 1300.9349 1326.1219 1342.0417 1351.4861 1360.2555 1371.2404 1388.7527 1396.0050 1434.0524 1454.0876 1455.4801 1465.4125 1470.1473 1473.3141 1477.7125 1487.7456 1491.2545 1663.6615 1703.3499 2282.0571 2821.6446 2836.3281 2850.3233 2984.1893 2984.6545 2985.1961 3021.2580 3022.5840 3029.3220 3029.9249 3037.9919 3043.9159 3072.3970 3076.4455 3087.2150 3094.7633 3096.8189 3551.1303 4.2171 4.4772 6.2177 3.8307 4.0557 2.0209 2.1049 2.1786 8.3703 4.4986 1.4623 1.3949 2.6022 2.0775 2.0737 2.6292 3.2761 3.6428 7.6451 3.5647 2.8953 2.7854 2.7555 3.7126 5.9779 5.9142 9.7320 2.2930 3.0591 3.8896 1.7201 1.2303 1.1992 2.4688 3.3798 2.2248 1.9159 2.5522 2.3066 1.7625 2.3542 2.5158 2.1654 1.9523 2.1375 1.8640 1.8277 1.4854 2.0090 2.3767 2.2182 1.4079 1.3759 1.2831 2.1398 1.1532 1.2057 2.0089 2.0333 1.7438 1.5089 1.4083 1.3217 1.4063 1.2211 1.2194 1.0867 1.0862 1.0795 1.0536 1.0492 1.0646 1.0510 1.0619 1.0699 7.6148 12.4561 11.7192 1.0716 1.0723 1.0707 1.0367 1.0363 1.0589 1.0866 1.0734 1.0834 1.0727 1.1013 1.0877 1.0983 1.0972 1.1017 1.1002 1.1004 1.0791 0.0005 0.0008 0.0040 0.0056 0.0065 0.0055 0.0108 0.0236 0.1199 0.0861 0.0318 0.0371 0.0923 0.0828 0.0966 0.1362 0.2191 0.2719 0.6098 0.3181 0.3358 0.3794 0.4438 0.6027 1.1347 1.1981 2.1472 0.6778 0.9711 1.2658 0.5792 0.4589 0.4545 0.9622 1.5143 1.0398 0.9229 1.3745 1.2850 1.0126 1.4234 1.6521 1.4698 1.3268 1.4881 1.3595 1.4291 1.1839 1.6092 1.9330 1.8619 1.1911 1.2366 1.1676 1.9753 1.1069 1.1709 1.9654 2.0275 1.8068 1.6012 1.5155 1.4409 1.5579 1.3876 1.4001 1.3167 1.3531 1.3474 1.3331 1.3361 1.3615 1.3522 1.3849 1.4019 12.4177 21.2932 35.9585 5.0267 5.0824 5.1253 5.4394 5.4392 5.5596 5.8440 5.7781 5.8580 5.8020 5.9886 5.9376 6.1083 6.1184 6.1868 6.2084 6.2177 8.0176 0.2529 0.4972 0.4143 0.5958 0.2682 0.7830 0.4390 0.5909 15.7956 1.6345 2.4213 1.3735 1.6414 6.0639 3.3505 2.2881 1.4054 3.1800 23.8423 1.1315 1.5365 5.2647 4.0173 6.1090 14.1744 11.6845 5.8024 17.9201 23.0342 9.9494 107.2972 6.9644 3.7974 10.4783 6.0690 4.7937 1.5882 6.5326 15.6387 3.4614 6.8235 20.0453 10.7057 12.4529 1.9605 21.0870 25.2206 14.2546 29.8464 92.6619 33.8718 46.4655 10.5779 12.2379 38.0720 10.6969 17.2547 48.2937 25.8400 16.1098 18.2133 15.1988 8.8549 4.0878 22.0633 20.8927 17.4740 11.6179 6.2048 4.5335 14.1562 2.4280 7.8547 14.0739 10.2008 621.5556 41.2177 0.6673 53.2979 41.8089 241.6736 35.7794 29.5063 20.6867 13.1271 17.8244 13.2989 10.4499 6.3103 7.6770 34.9655 81.9256 4.9181 31.3907 27.6676 47.2555 8 8 7 7 6 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 1 1 -0.11 -0.05 -0.10 0.05 -0.05 0.20 -0.04 -0.06 0.06 0.00 0.00 -0.04 0.03 0.05 -0.03 0.10 0.04 0.07 0.02 0.06 -0.06 -0.05 -0.02 -0.03 0.04 -0.03 0.12 -0.01 -0.03 0.08 0.03 -0.09 -0.12 -0.01 0.04 0.00 0.01 0.01 -0.01 0.00 -0.02 0.03 0.02 -0.05 -0.24 -0.05 0.19 0.06 0.05 0.11 -0.08 0.16 0.09 0.05 0.14 0.04 0.12 0.06 0.11 -0.06 -0.03 0.06 -0.11 -0.10 -0.11 0.07 0.05 -0.15 -0.09 0.04 -0.14 -0.13 -0.01 -0.03 0.07 0.00 0.05 -0.09 -0.05 0.05 0.15 0.01 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