Gaussian 09 GINC-KIMIK2026 CBGUSER 000050942 EM64L-G09RevD.01 16-May-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 252.14209999999986 0 1 AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33OOO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30292.inp" -scrdir="/scratch/" chk=000050942.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 000050942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R35 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 13 13 13 14 14 16 18 18 18 19 19 19 10 13 10 14 15 17 9 11 16 12 17 18 15 17 19 12 16 10 20 21 22 12 15 14 23 24 25 26 27 28 29 30 31 32 33 1.4341 1.4274 1.4335 1.4263 1.2279 1.2364 1.4434 1.3653 1.371 1.3882 1.4174 1.4577 1.4203 1.4417 1.4591 1.369 1.3171 1.5166 1.0941 1.0978 1.096 1.3683 1.4269 1.5042 1.0927 1.0953 1.0927 1.0954 1.0816 1.0929 1.0944 1.0944 1.0923 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 10 10 9 9 11 12 12 17 15 15 17 12 5 5 5 10 10 20 1 1 1 2 2 9 5 5 12 6 6 8 1 1 1 14 14 23 2 2 2 13 13 25 3 3 7 5 5 8 4 4 6 6 6 6 28 28 29 7 7 7 31 31 32 1 2 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 14 11 16 16 17 18 18 17 19 19 16 10 20 21 20 21 21 2 9 22 9 22 22 12 15 15 8 11 11 14 23 24 23 24 24 13 25 26 25 26 26 7 11 11 8 27 27 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33 104.7113 104.1705 127.5077 125.5361 106.9563 119.5125 119.8973 120.5903 126.7446 116.6288 116.6266 104.2512 112.2409 109.5053 106.9536 111.8606 110.1347 105.8341 109.9398 109.9268 107.8746 109.3951 108.5481 111.1291 105.0538 130.3875 124.5586 126.3997 121.9094 111.6909 103.4968 110.7719 107.9724 113.4626 111.5537 109.3446 103.0897 110.8261 108.1594 113.4389 111.6436 109.4344 124.9163 123.6047 111.479 112.0478 122.4571 125.495 122.3628 121.8413 115.7959 111.5581 108.9622 108.9616 108.818 108.8117 109.7124 112.8741 108.5875 108.5896 109.2571 109.2623 108.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 14 14 14 10 10 10 11 11 11 16 16 16 9 9 16 16 9 9 11 11 17 17 18 18 12 12 18 18 12 12 12 17 17 17 17 17 19 19 15 15 19 19 15 15 15 17 17 17 16 16 12 12 5 5 5 20 20 20 21 21 21 5 5 15 15 5 5 12 12 1 1 1 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 13 13 13 10 10 10 14 14 14 9 9 9 9 9 9 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 12 12 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 2 9 22 14 23 24 1 9 22 13 25 26 10 20 21 10 20 21 12 15 12 15 8 27 8 27 8 11 8 11 4 7 4 7 28 29 30 28 29 30 3 11 3 11 4 6 4 6 31 32 33 31 32 33 6 11 5 27 1 2 22 1 2 22 1 2 22 6 8 6 8 3 7 3 7 2 25 26 2 25 26 2 25 26 8.8623 -111.62 127.062 -28.5608 -150.4963 89.8016 15.7624 136.5653 -102.0205 -32.6227 -154.3162 85.7227 -90.0245 34.8388 149.0813 89.9968 -145.1398 -30.8973 -179.965 -0.0343 0.0168 179.9476 179.9824 -0.0002 0.0001 -179.9825 -179.9907 0.0229 -0.0216 179.992 -179.9793 -0.0567 0.0517 179.9744 -179.9989 59.8374 -59.8434 -0.0301 -120.1938 120.1253 179.9768 -0.0113 -0.0272 179.9847 179.9763 0.0532 -0.0197 -179.9428 0.0383 -121.2627 121.3473 -179.9653 58.7337 -58.6563 -179.9593 0.0282 -0.0169 179.9651 -59.4415 179.7477 59.9064 177.0033 56.1924 -63.6488 59.6018 -61.209 178.9497 179.9598 -0.0284 0.0238 -179.9644 0.0642 -179.9474 179.983 -0.0286 38.6949 158.6057 -77.1866 158.8121 -81.277 42.9306 -77.1531 42.7577 166.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8973 LenP2D= 29328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.33D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00387 0.00631 0.00825 0.00925 0.00988 0.01179 0.01276 0.01311 0.01406 0.01619 0.01701 0.02056 0.02174 0.02413 0.03332 0.04202 0.04591 0.04940 0.05109 0.05203 0.05532 0.05717 0.06026 0.06137 0.07115 0.07580 0.07652 0.07771 0.07790 0.09382 0.09714 0.10132 0.11063 0.11262 0.11914 0.13478 0.15478 0.15606 0.15952 0.16000 0.16008 0.16023 0.16509 0.16755 0.21477 0.22542 0.23310 0.23784 0.24361 0.24851 0.24951 0.25000 0.25038 0.25068 0.25273 0.25973 0.27764 0.30516 0.32036 0.33192 0.34044 0.34190 0.34248 0.34265 0.34292 0.34309 0.34481 0.34491 0.34504 0.34565 0.34666 0.34845 0.35500 0.35959 0.36322 0.37167 0.37444 0.38001 0.38632 0.39911 0.40390 0.40588 0.41499 0.42921 0.43540 0.46942 0.47719 0.51296 0.52106 0.59755 0.85479 0.90063 RFO step: Lambda=-2.82923326D-08. 1 2 0.00068548 0.00000049 0.00000041 0.00000027 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 R35 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.81665 2.80953 2.75879 2.80178 2.40550 2.38824 2.79077 2.65816 2.62246 2.61977 2.67295 2.78947 2.71711 2.69723 2.79956 2.62583 2.57020 2.89712 2.08585 2.08546 2.09499 2.65360 2.72161 2.90847 2.08160 2.09069 2.07888 2.09249 2.05296 2.07776 2.08394 2.08381 2.07801 2.08292 2.08263 1.86955 1.84670 2.19927 2.22757 1.85634 2.09015 2.10236 2.09067 2.21837 2.05475 2.01006 1.81343 1.94904 1.87627 1.92533 1.90859 1.89951 1.90459 1.86781 1.95018 1.86106 1.87431 1.95201 1.95749 1.83573 2.29375 2.15368 2.20548 2.12707 1.95063 1.79827 1.87422 1.92115 1.98943 1.94964 1.92508 1.78759 1.86629 1.92362 1.99924 1.95003 1.92943 2.12959 2.21052 1.94308 1.96865 2.12969 2.18450 2.13509 2.11410 2.03400 1.87779 1.92075 1.91961 1.92491 1.92565 1.89530 1.87351 1.92065 1.91978 1.92980 1.93144 1.88895 0.01358 -2.03354 2.10507 -0.40089 -2.50653 1.68059 0.40019 2.49656 -1.63193 -0.64035 -2.74835 1.43689 -2.08989 0.00362 2.07855 1.05685 -3.13282 -1.05789 -3.13516 -0.00159 0.00219 3.13575 3.13514 -0.03310 -0.00212 3.11283 3.14104 -0.00089 -0.00364 3.13761 3.13977 -0.00227 0.00124 -3.14079 -3.13425 1.05114 -1.03622 0.00425 -2.09354 2.10228 -3.13891 0.00335 0.00199 -3.13893 -3.14115 0.00088 0.00112 -3.14004 0.01129 -2.08978 2.11384 -3.13091 1.05121 -1.02836 -3.14149 0.00041 0.00107 -3.11289 -1.20371 3.03628 0.88495 3.00507 0.96188 -1.18945 0.92596 -1.11723 3.01462 3.14022 -0.00166 0.00584 -3.13604 0.00338 -3.13892 3.13569 -0.00660 0.63434 2.64789 -1.42424 2.65925 -1.61039 0.60067 -1.42726 0.58628 2.79734 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00005 0.00000 -0.00002 0.00000 0.00002 0.00005 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 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0.00001 -0.00002 0.00005 -0.00015 -0.00015 -0.00016 -0.00018 -0.00018 -0.00019 0.00006 -0.00003 0.00004 0.00004 -0.00045 -0.00045 -0.00047 -0.00046 -0.00046 -0.00049 -0.00050 -0.00050 -0.00052 -0.00007 0.00002 0.00022 0.00030 0.00024 0.00015 -0.00013 -0.00022 -0.00005 -0.00001 -0.00006 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00007 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00007 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00006 -0.00011 0.00010 -0.00011 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00011 0.00007 0.00001 -0.00003 -0.00004 0.00010 -0.00002 -0.00007 0.00004 0.00008 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00004 -0.00001 0.00003 -0.00004 0.00002 0.00005 -0.00004 -0.00002 -0.00003 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-0.00031 0.00008 0.00063 0.00066 0.00066 0.00066 0.00069 0.00069 -0.00010 0.00012 -0.00006 0.00016 0.00026 -0.00013 0.00022 -0.00017 -0.00108 -0.00115 -0.00118 -0.00105 -0.00111 -0.00114 -0.00008 -0.00004 0.00004 -0.00005 -0.00051 -0.00049 -0.00054 -0.00052 -0.00050 -0.00055 -0.00064 -0.00062 -0.00067 0.00006 0.00002 0.00011 0.00006 0.00018 -0.00005 0.00013 -0.00010 -0.00031 -0.00028 -0.00034 -0.00027 -0.00024 -0.00030 -0.00028 -0.00025 -0.00031 2.81660 2.80957 2.75874 2.80176 2.40545 2.38822 2.79080 2.65819 2.62247 2.61975 2.67300 2.78942 2.71722 2.69721 2.79954 2.62584 2.57024 2.89717 2.08580 2.08547 2.09502 2.65362 2.72160 2.90853 2.08161 2.09070 2.07888 2.09253 2.05297 2.07777 2.08396 2.08382 2.07803 2.08291 2.08266 1.86963 1.84657 2.19938 2.22746 1.85634 2.09014 2.10239 2.09065 2.21841 2.05472 2.01006 1.81341 1.94890 1.87632 1.92535 1.90865 1.89943 1.90470 1.86779 1.95002 1.86115 1.87445 1.95199 1.95744 1.83572 2.29372 2.15372 2.20545 2.12709 1.95065 1.79830 1.87423 1.92109 1.98945 1.94969 1.92503 1.78762 1.86628 1.92364 1.99930 1.95000 1.92937 2.12955 2.21062 1.94301 1.96866 2.12966 2.18453 2.13509 2.11411 2.03399 1.87779 1.92081 1.91961 1.92486 1.92567 1.89527 1.87350 1.92064 1.91986 1.92986 1.93133 1.88894 0.01248 -2.03471 2.10400 -0.40003 -2.50571 1.68149 0.40108 2.49733 -1.63113 -0.64071 -2.74878 1.43653 -2.09020 0.00333 2.07842 1.05639 -3.13326 -1.05816 -3.13527 -0.00175 0.00219 3.13571 3.13523 -0.03292 -0.00214 3.11289 3.14098 -0.00099 -0.00367 3.13754 3.13949 -0.00216 0.00093 -3.14071 -3.13361 1.05180 -1.03556 0.00492 -2.09285 2.10297 -3.13901 0.00347 0.00193 -3.13877 -3.14089 0.00075 0.00134 -3.14020 0.01021 -2.09092 2.11266 -3.13196 1.05010 -1.02951 -3.14157 0.00037 0.00111 -3.11294 -1.20422 3.03579 0.88440 3.00456 0.96138 -1.19001 0.92532 -1.11785 3.01395 3.14029 -0.00164 0.00595 -3.13598 0.00357 -3.13897 3.13583 -0.00671 0.63403 2.64761 -1.42458 2.65898 -1.61063 0.60037 -1.42755 0.58603 2.79703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.003160 0.000686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.647192e-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 R35 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 13 13 13 14 14 16 18 18 18 19 19 19 10 13 10 14 15 17 9 11 16 12 17 18 15 17 19 12 16 10 20 21 22 12 15 14 23 24 25 26 27 28 29 30 31 32 33 1.4905 1.4867 1.4599 1.4826 1.2729 1.2638 1.4768 1.4066 1.3877 1.3863 1.4145 1.4761 1.4378 1.4273 1.4815 1.3895 1.3601 1.5331 1.1038 1.1036 1.1086 1.4042 1.4402 1.5391 1.1015 1.1063 1.1001 1.1073 1.0864 1.0995 1.1028 1.1027 1.0996 1.1022 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 10 10 9 9 11 12 12 17 15 15 17 12 5 5 5 10 10 20 1 1 1 2 2 9 5 5 12 6 6 8 1 1 1 14 14 23 2 2 2 13 13 25 3 3 7 5 5 8 4 4 6 6 6 6 28 28 29 7 7 7 31 31 32 1 2 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 14 11 16 16 17 18 18 17 19 19 16 10 20 21 20 21 21 2 9 22 9 22 22 12 15 15 8 11 11 14 23 24 23 24 24 13 25 26 25 26 26 7 11 11 8 27 27 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33 107.1176 105.808 126.0091 127.6302 106.3602 119.7568 120.4566 119.7864 127.1034 117.7285 115.1681 103.9017 111.672 107.5023 110.3133 109.3541 108.8338 109.125 107.0175 111.7369 106.6309 107.3899 111.8418 112.1557 105.1795 131.4222 123.3967 126.3648 121.8722 111.763 103.0335 107.3846 110.0736 113.9859 111.7063 110.2989 102.4212 106.9308 110.2152 114.5481 111.7286 110.548 122.0163 126.6534 111.3303 112.7955 122.0225 125.1625 122.3316 121.1289 116.5395 107.5895 110.0506 109.9853 110.2894 110.3316 108.5929 107.344 110.045 109.9954 110.5695 110.6636 108.2288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 10 14 14 14 10 10 10 11 11 11 16 16 16 9 9 16 16 9 9 11 11 17 17 18 18 12 12 18 18 12 12 12 17 17 17 17 17 19 19 15 15 19 19 15 15 15 17 17 17 16 16 12 12 5 5 5 20 20 20 21 21 21 5 5 15 15 5 5 12 12 1 1 1 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 10 10 10 13 13 13 10 10 10 14 14 14 9 9 9 9 9 9 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 12 12 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 2 9 22 14 23 24 1 9 22 13 25 26 10 20 21 10 20 21 12 15 12 15 8 27 8 27 8 11 8 11 4 7 4 7 28 29 30 28 29 30 3 11 3 11 4 6 4 6 31 32 33 31 32 33 6 11 5 27 1 2 22 1 2 22 1 2 22 6 8 6 8 3 7 3 7 2 25 26 2 25 26 2 25 0.7779 -116.5131 120.6119 -22.9695 -143.6139 96.2905 22.9292 143.0423 -93.5028 -36.6892 -157.4688 82.3279 -119.7418 0.2077 119.0923 60.553 -179.4975 -60.6129 -179.6313 -0.0913 0.1254 179.6654 179.6303 -1.8965 -0.1212 178.352 179.9684 -0.0509 -0.2087 179.772 179.8954 -0.1299 0.0713 -179.954 -179.5791 60.226 -59.371 0.2437 -119.9512 120.4519 -179.8462 0.1921 0.1142 -179.8475 -179.9745 0.0505 0.0642 -179.9108 0.6467 -119.7353 121.114 -179.3881 60.2298 -58.9209 -179.994 0.0236 0.0613 -178.3553 -68.9675 173.966 50.7037 172.1781 55.1116 -68.1507 53.0537 -64.0127 172.7249 179.9216 -0.0951 0.3348 -179.6819 0.1938 -179.8466 179.6621 -0.3784 36.3451 151.7129 -81.6028 152.364 -92.2683 34.416 -81.7761 33.5916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.14209999999986 AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33OOO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348128 0.000000 4.703272 4.286916 0.000000 7.623996 8.392274 4.692203 0.000000 2.877830 3.697578 2.991255 5.377300 0.000000 5.818160 6.940588 4.139333 2.326799 3.502755 0.000000 5.903126 6.250467 2.349789 2.342690 3.687148 2.422021 0.000000 4.229799 5.743214 4.603181 4.778366 2.229376 2.461055 4.088467 0.000000 2.416416 2.408063 3.044450 6.531681 1.443362 4.864104 4.542003 3.612603 0.000000 1.434091 1.433500 3.539625 7.160394 2.457701 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0.84770 0.91897 0.78517 0.07226 0.10668 0.15213 1.17433 0.81413 0.78079 0.41543 0.93619 0.83420 0.83437 0.12187 0.10924 0.19811 1.17441 0.81440 0.78559 0.15047 0.86399 0.84008 0.81015 0.06108 0.14411 0.15399 1.17419 0.81436 0.73625 0.70040 0.92758 0.82028 0.96795 0.17834 0.09676 0.21135 1.17418 0.81435 0.73500 0.69701 0.95030 0.79796 0.96911 0.16934 0.10074 0.21564 0.50693 0.20311 0.51459 0.25478 0.52155 0.21132 0.51677 0.24275 0.52100 0.26828 0.51691 0.24146 0.51932 0.26017 0.51395 0.21648 0.50674 0.22380 0.51281 0.23923 0.51273 0.23813 0.50662 0.22177 0.51200 0.23709 0.51208 0.23707 4.8498 -1.6318 0.3167 5.1268 -98.2885 -115.9704 -108.4815 -5.1217 -4.2046 -3.5681 9.2917 -8.3903 -0.9014 -5.1217 -4.2046 -3.5681 199.0612 4.6215 3.7869 -31.1949 -39.8759 -4.0094 4.0393 0.4312 -7.7138 -14.7446 -5232.6622 -1563.0596 -317.3928 33.0644 -216.3821 -73.4028 -9.6605 -1.8923 1.7357 -1072.8328 -951.9717 -297.2571 -4.0823 10.4484 2.5023 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 0 252.14209999999986 AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33OOO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372031 0.000000 5.492199 4.738588 0.000000 8.345377 8.707635 4.717033 0.000000 3.058740 3.735158 3.130941 5.462294 0.000000 6.331690 7.133064 4.201001 2.347338 3.563478 0.000000 6.641962 6.596587 2.372424 2.345090 3.755816 2.417037 0.000000 4.367669 5.790118 4.737591 4.817283 2.288723 2.477304 4.121477 0.000000 2.502901 2.412359 3.173047 6.626489 1.476812 4.945260 4.618332 3.715519 0.000000 1.490506 1.459886 4.205586 7.598493 2.490696 5.854183 5.659044 4.386805 1.533091 0.000000 4.385792 4.785842 2.425583 4.093383 1.406638 2.439176 2.376563 2.312907 2.569474 3.629004 0.000000 4.977598 5.879668 3.694706 3.588718 2.232687 1.386324 2.741253 1.389530 3.672176 4.566638 1.404227 0.000000 1.486738 2.355568 6.504784 9.747361 4.368298 7.771206 7.929547 5.788606 3.476037 2.395094 5.717235 6.405101 0.000000 2.368815 1.482639 6.185320 9.928483 4.766795 8.192855 7.920368 6.547828 3.592018 2.347075 5.958879 6.885931 1.539095 0.000000 5.384077 5.191945 1.272936 3.695588 2.594895 2.929101 1.437832 3.683791 3.229763 4.316863 1.440216 2.504487 6.596165 6.539992 0.000000 3.088828 4.544184 4.422718 5.749110 1.387748 3.518510 4.526903 1.360089 2.570883 3.170467 2.236999 2.165352 4.474779 5.254077 3.657859 0.000000 7.103571 7.483132 3.709594 1.263801 4.200236 1.414467 1.427311 3.740186 5.371304 6.358470 2.830042 2.422619 8.495033 8.693830 2.565271 4.551960 0.000000 7.206501 8.320364 5.677126 2.831704 4.699392 1.476126 3.781860 2.962420 6.154424 6.961328 3.787801 2.485038 8.665730 9.253008 4.405098 4.268746 2.500819 0.000000 7.839321 7.447008 2.811583 2.723027 5.060857 3.745006 1.481466 5.602937 5.689007 6.705126 3.750421 4.221482 9.043541 8.844767 2.498859 5.958718 2.455699 4.956480 0.000000 3.444587 2.611308 2.321140 6.404009 2.092793 5.068908 4.197338 4.361179 1.103783 2.165714 2.637129 3.969839 4.269279 4.024706 2.759717 3.418275 5.197473 6.418620 5.044484 0.000000 2.688800 2.676829 3.873371 7.282846 2.128481 5.545638 5.324019 4.127216 1.103580 2.158848 3.275740 4.254465 3.353373 3.668537 3.966248 2.914070 6.035287 6.682249 6.383101 1.798446 0.000000 2.096782 2.136488 4.139711 7.247482 2.717656 5.607353 5.399065 4.367013 2.204844 1.108619 3.570336 4.432242 3.118687 2.907684 4.175568 3.363495 6.058167 6.695660 6.411768 2.590611 3.097921 0.000000 2.098191 3.317831 7.445154 10.421780 5.143733 8.368566 8.727877 6.260734 4.435718 3.260101 6.483746 7.019603 1.101536 2.227233 7.449901 5.025530 9.187758 9.138399 9.890429 5.273840 4.364548 3.758099 0.000000 2.136234 2.804895 6.728219 10.031593 4.569705 8.033386 8.195314 6.001694 3.623582 2.957556 5.954918 6.648886 1.106344 2.202804 6.841273 4.659403 8.769431 8.924955 9.311730 4.428128 3.155292 3.888666 1.811889 0.000000 3.329787 2.087680 6.768331 10.763443 5.590022 9.083710 8.670702 7.467784 4.286929 3.264153 6.773377 7.773770 2.232911 1.100097 7.256802 6.143789 9.526820 10.186347 9.514563 4.594629 4.172005 3.908706 2.840191 2.475851 0.000000 2.817621 2.135162 6.579465 10.174038 5.262249 8.488404 8.228764 6.913726 4.232242 2.789995 6.361676 7.235676 2.203810 1.107299 6.911348 5.705073 8.973868 9.513782 9.123184 4.608706 4.524745 2.939632 2.471364 3.109075 1.814231 0.000000 2.546228 4.433818 5.299909 6.810933 2.169080 4.540730 5.601310 2.175300 2.876451 3.128421 3.274906 3.222341 3.820313 4.855165 4.661282 1.086381 5.628012 5.133577 7.019114 3.904222 2.981256 3.479993 4.239672 3.955655 5.729840 5.334318 0.000000 8.207416 9.180333 6.101204 2.316833 5.598022 2.090165 3.937310 4.031360 7.015040 7.859579 4.529318 3.367072 9.670975 10.178949 4.862100 5.304534 2.517464 1.099505 4.848076 7.157000 7.575250 7.540793 10.168111 9.943181 11.104685 10.415713 6.206488 0.000000 7.311007 8.563754 6.142786 3.585840 4.857365 2.123974 4.408143 2.945336 6.311604 7.206980 4.125041 2.794564 8.721745 9.447104 4.889626 4.254553 3.222976 1.102773 5.618989 6.675130 6.669192 7.094697 9.186728 8.861090 10.342120 9.804079 5.013020 1.807187 0.000000 7.001209 8.299298 6.141378 3.591184 4.848659 2.123102 4.408809 2.935734 6.304820 6.885365 4.117872 2.787798 8.475594 9.106544 4.887323 4.244246 3.225190 1.102707 5.621892 6.671442 6.900768 6.514896 8.831675 8.833862 10.098398 9.264739 4.992984 1.807595 1.790954 0.000000 7.643168 6.930851 2.263609 3.801612 5.053290 4.507040 2.091702 6.025034 5.394649 6.382694 3.910026 4.699788 8.728347 8.372653 2.488328 6.142175 3.364610 5.834453 1.099636 4.584712 6.074251 6.137761 9.630794 8.982872 8.955817 8.666208 7.148926 5.842730 6.454987 6.453644 0.000000 8.601559 8.257976 3.562730 2.696428 5.695386 4.064460 2.128160 6.068192 6.369513 7.518700 4.374447 4.698843 9.799415 9.670350 3.223571 6.517471 2.737720 5.124339 1.102236 5.748729 6.936435 7.323142 10.670893 9.975509 10.303253 10.025215 7.583935 4.880335 5.660278 5.941825 1.809923 0.000000 8.358616 8.006491 3.577693 2.677197 5.701734 4.057775 2.127417 6.068223 6.381342 7.231455 4.377656 4.697740 9.601796 9.361113 3.231392 6.521140 2.727243 5.113394 1.102079 5.764519 7.177421 6.783079 10.387118 9.971772 10.082744 9.521803 7.582486 4.863199 5.927098 5.656934 1.810823 1.785912 0.000000 0.8473215 0.1990211 0.1652649 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= 210 211 211 211 211 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8842 LenP2D= 28706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.47D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.945978709266 -945.614904797630 0.331073911636 -946.202194383170 -0.587289585540 -946.267177885241 -0.064983502070 -946.287673112557 -0.020495227316 -946.294443122632 -0.006770010075 -946.295210845704 -0.000767723072 -946.295245694720 -0.000034849016 -946.295254789243 -0.000009094523 -946.295245129851 0.000009659393 -946.295244243225 0.000000886626 -946.295245595882 -0.000001352657 -946.295245590167 0.000000005714 -946.295245652604 -0.000000062437 -946.295245655770 -0.000000003166 -946.295245655958 -0.000000000188 -946.295245655996 -0.000000000037 -946.295245655966 0.000000000030 -946.295245656 18 9.435264752734e+02 -5.223859016976e+03 1.828291441440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90806093e+00 -6.42011267e-01 1.24603749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 7 7 7 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 -0.015500617 -0.012208003 -0.018513692 -0.003666705 0.012388871 0.025499857 0.028961859 0.056267684 0.007923567 -0.031661080 0.007456572 -0.008236618 0.023672177 -0.000566419 0.008087626 0.000004523 0.013194457 0.000148569 0.003627998 -0.004847944 0.000973507 -0.029126001 -0.028565661 -0.007561761 0.005355571 0.001207697 0.019692645 -0.034837048 0.020154095 0.001514977 -0.007149757 0.017904979 -0.003252530 -0.031636124 -0.011664768 -0.009011409 0.024787733 -0.021309222 0.001283101 0.027741564 0.005195209 -0.012911130 -0.020968523 -0.043471619 -0.005671402 0.029635761 -0.002788043 0.007710933 0.032363777 -0.004944164 0.008568419 -0.001904560 -0.005640749 -0.000651552 -0.015878873 0.002923733 -0.004031472 -0.000856164 0.007412476 -0.003390597 0.007341124 -0.002448913 0.000426283 -0.007381981 0.001951032 -0.005201442 -0.000375219 -0.003460327 -0.005251270 0.008254146 -0.004215022 0.007736632 0.003266635 0.002827117 0.004755105 0.004382138 0.000788515 -0.010224316 0.002935335 -0.001662399 0.000008353 -0.002397898 0.007019584 -0.000537693 0.000330658 -0.006076987 0.003152867 0.001899634 -0.005940450 -0.002681271 0.008430629 -0.003225444 0.002174473 -0.005700447 0.003135129 0.002217228 -0.003950267 0.003208988 -0.004745984 0.056267684 0.014441271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.318845529652 -946.318860982203 -0.000015452551 -946.318860822467 0.000000159736 -946.318861130882 -0.000000308415 -946.318861144511 -0.000000013628 -946.318861164059 -0.000000019548 -946.318861164457 -0.000000000399 -946.318861164566 -0.000000000108 -946.318861164566 0.000000000000 -946.318861165 9 9.421545150063e+02 -5.146023615394e+03 1.790330836783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13244 0.85932 0.94902 0.91283 0.97758 1.06580 1.35126 0.23817 0.33159 0.47238 1.13244 0.85928 0.95108 0.91929 0.93175 1.14520 1.32117 0.16177 0.38387 0.45528 1.13252 0.85918 0.97089 0.86983 1.21464 1.10740 1.05362 0.39474 0.28787 0.39391 1.13251 0.85919 0.97198 0.85991 1.01958 1.29428 1.06878 0.22802 0.43437 0.40023 1.15922 0.83097 0.83065 0.71516 0.97668 0.98848 1.11475 0.09477 0.06267 0.39948 1.15913 0.83109 0.82209 0.70355 0.97264 0.97006 1.16058 0.05007 0.07715 0.40451 1.15926 0.83099 0.82704 0.72126 0.96578 0.96208 1.13701 0.07363 0.11772 0.42848 1.15981 0.83025 0.88779 0.77368 0.91488 1.09341 0.90012 -0.03362 0.26303 0.30565 1.17427 0.81413 0.73671 0.65934 0.80812 0.93343 0.92026 0.05198 0.17947 0.13304 1.17464 0.81395 0.77151 0.51140 0.82052 0.67297 0.96835 -0.00503 0.06351 0.18877 1.17412 0.81406 0.74571 0.33964 0.81330 0.92771 0.91848 -0.05673 -0.04728 0.23441 1.17425 0.81406 0.76496 0.31206 0.85657 0.90001 0.84770 -0.03893 0.08353 0.20759 1.17444 0.81422 0.75165 0.59479 0.70639 0.91377 0.96306 0.07163 0.10882 0.19817 1.17443 0.81418 0.75183 0.60894 0.78582 0.84382 0.95762 0.10524 0.08241 0.18875 1.17448 0.81398 0.78674 0.20073 0.83219 0.90261 0.77318 0.07939 0.08599 0.16539 1.17441 0.81415 0.78204 0.44238 0.93664 0.82442 0.80638 0.09246 0.11178 0.20153 1.17443 0.81441 0.78639 0.15628 0.86412 0.83693 0.80404 0.04756 0.14071 0.16358 1.17423 0.81436 0.73593 0.70931 0.91932 0.81536 0.96049 0.17397 0.09608 0.21250 1.17424 0.81434 0.73562 0.70311 0.93727 0.78946 0.96584 0.15691 0.10395 0.22022 0.49827 0.20112 0.50921 0.24382 0.51497 0.24569 0.51288 0.25244 0.51465 0.26661 0.51296 0.24338 0.51351 0.26558 0.50661 0.19872 0.50335 0.22673 0.50906 0.24310 0.50904 0.24294 0.50405 0.22758 0.50847 0.24084 0.50841 0.24076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N N N 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 -0.290387 -0.261155 -0.284615 -0.268847 -0.172802 -0.150863 -0.223234 -0.094999 -0.410756 0.019407 0.136570 0.078200 -0.296918 -0.313052 0.185330 -0.186195 0.211551 -0.611551 -0.600964 0.300611 0.246975 0.239339 0.234680 0.218736 0.243662 0.220919 0.294668 0.269921 0.247843 0.248023 0.268375 0.250694 0.250834 0.00000 2.18707318e+00 -6.50859889e-01 -2.34767951e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5590 -1.6543 -0.0597 5.8002 -94.3992 -119.3122 -108.1095 -3.3449 -2.1269 -2.3500 12.8744 -12.0385 -0.8359 -3.3449 -2.1269 -2.3500 263.3972 -3.1341 5.6931 -35.1428 -34.5091 0.4034 6.3101 0.1499 -0.9902 -8.6479 -5806.5549 -1604.3160 -220.9820 112.9279 -69.1184 42.4614 -59.7202 56.7429 -51.3196 -1196.4916 -1046.0094 -294.7604 -5.6733 32.2703 39.2041 0 -946.3188612 4.934E-9 1.452E-5 9.5718176,-8.9503664,-0.6214513,-2.4868643,-1.5813191,-1.7471559 C01 [X(C11H14N4O4)] 2.1870732 -0.6508599 -0.0234768 @ 0.000004457 0.000003404 0.000027978 0.000025321 -0.000004033 0.000014244 -0.000009776 -0.000004540 -0.000013382 -0.000001348 0.000004953 -0.000016422 -0.000007566 0.000046832 -0.000000744 -0.000002368 -0.000009407 -0.000015411 -0.000013200 0.000007325 -0.000013245 -0.000002362 -0.000015851 0.000003619 -0.000002909 -0.000005680 0.000027337 -0.000013879 -0.000000069 -0.000023175 -0.000014869 -0.000007301 -0.000023769 -0.000005124 0.000016528 -0.000005206 -0.000016370 -0.000032084 -0.000013188 -0.000017460 0.000038745 0.000011644 0.000044240 0.000010566 0.000036469 0.000010727 -0.000029199 -0.000008629 -0.000011097 -0.000017127 0.000046967 0.000010353 0.000014529 -0.000003856 -0.000005889 -0.000017766 0.000010627 0.000004730 -0.000007792 -0.000010276 0.000002284 -0.000003100 -0.000001983 0.000003094 0.000006780 -0.000008068 -0.000000976 0.000000133 -0.000002051 0.000007340 -0.000005315 0.000005892 -0.000000488 0.000009058 -0.000004013 0.000007340 -0.000004662 -0.000013193 0.000006273 0.000004270 0.000003263 -0.000002635 0.000001839 -0.000000490 -0.000006053 -0.000005297 0.000001802 0.000006194 -0.000006264 0.000001875 0.000004775 0.000003037 0.000001187 -0.000004856 -0.000004972 -0.000007801 0.000002101 0.000012459 -0.000008003 252.14209999999986 AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33OOO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000050942 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14209999999986 0 1 AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33OOO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23463.inp" -scrdir="/scratch/" chk=000050942-Freq.chk nprocshared=8 mem=31GB #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 000050942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000048 0.107381 0.029699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.519676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.2193844949 218 512 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999986 AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33OOO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372032 0.000000 5.492199 4.738588 0.000000 8.345377 8.707636 4.717033 0.000000 3.058740 3.735158 3.130940 5.462294 0.000000 6.331690 7.133064 4.201001 2.347339 3.563478 0.000000 6.641962 6.596587 2.372424 2.345090 3.755815 2.417037 0.000000 4.367669 5.790118 4.737591 4.817283 2.288722 2.477303 4.121476 0.000000 2.502901 2.412358 3.173047 6.626490 1.476813 4.945261 4.618332 3.715519 0.000000 1.490507 1.459886 4.205586 7.598493 2.490696 5.854184 5.659044 4.386805 1.533091 0.000000 4.385792 4.785842 2.425583 4.093383 1.406637 2.439177 2.376564 2.312907 2.569474 3.629004 0.000000 4.977598 5.879668 3.694706 3.588718 2.232687 1.386324 2.741253 1.389529 3.672176 4.566638 1.404227 0.000000 1.486738 2.355568 6.504784 9.747362 4.368298 7.771206 7.929547 5.788606 3.476037 2.395094 5.717235 6.405101 0.000000 2.368815 1.482638 6.185320 9.928483 4.766795 8.192855 7.920368 6.547828 3.592018 2.347074 5.958879 6.885931 1.539095 0.000000 5.384077 5.191946 1.272937 3.695588 2.594895 2.929101 1.437831 3.683790 3.229764 4.316863 1.440216 2.504486 6.596165 6.539992 0.000000 3.088827 4.544184 4.422718 5.749111 1.387748 3.518510 4.526903 1.360089 2.570884 3.170467 2.236999 2.165352 4.474779 5.254077 3.657859 0.000000 7.103571 7.483133 3.709594 1.263801 4.200236 1.414467 1.427311 3.740187 5.371305 6.358470 2.830043 2.422620 8.495033 8.693830 2.565271 4.551961 0.000000 7.206501 8.320364 5.677126 2.831704 4.699392 1.476126 3.781860 2.962420 6.154424 6.961329 3.787802 2.485038 8.665730 9.253008 4.405098 4.268747 2.500820 0.000000 7.839322 7.447008 2.811583 2.723027 5.060857 3.745007 1.481466 5.602937 5.689008 6.705127 3.750422 4.221483 9.043541 8.844767 2.498859 5.958719 2.455699 4.956480 0.000000 3.444587 2.611308 2.321140 6.404009 2.092793 5.068908 4.197338 4.361179 1.103783 2.165714 2.637129 3.969839 4.269279 4.024705 2.759717 3.418275 5.197474 6.418621 5.044484 0.000000 2.688801 2.676829 3.873372 7.282847 2.128481 5.545638 5.324019 4.127215 1.103580 2.158848 3.275740 4.254465 3.353373 3.668537 3.966248 2.914069 6.035287 6.682249 6.383101 1.798447 0.000000 2.096783 2.136488 4.139711 7.247483 2.717656 5.607353 5.399065 4.367013 2.204845 1.108619 3.570336 4.432242 3.118687 2.907684 4.175569 3.363495 6.058168 6.695660 6.411768 2.590611 3.097921 0.000000 2.098191 3.317831 7.445154 10.421781 5.143734 8.368566 8.727877 6.260734 4.435718 3.260101 6.483746 7.019603 1.101535 2.227234 7.449901 5.025530 9.187759 9.138400 9.890430 5.273840 4.364547 3.758099 0.000000 2.136235 2.804895 6.728219 10.031594 4.569706 8.033386 8.195314 6.001694 3.623582 2.957556 5.954918 6.648886 1.106344 2.202804 6.841273 4.659403 8.769432 8.924955 9.311731 4.428128 3.155292 3.888666 1.811889 0.000000 3.329787 2.087679 6.768331 10.763443 5.590021 9.083710 8.670702 7.467783 4.286928 3.264152 6.773377 7.773770 2.232911 1.100097 7.256802 6.143789 9.526820 10.186347 9.514563 4.594628 4.172005 3.908706 2.840190 2.475851 0.000000 2.817621 2.135161 6.579465 10.174038 5.262249 8.488404 8.228764 6.913725 4.232242 2.789995 6.361675 7.235676 2.203810 1.107300 6.911348 5.705072 8.973868 9.513782 9.123184 4.608705 4.524745 2.939632 2.471364 3.109075 1.814232 0.000000 2.546229 4.433818 5.299909 6.810933 2.169081 4.540730 5.601310 2.175299 2.876451 3.128422 3.274906 3.222341 3.820313 4.855165 4.661282 1.086380 5.628013 5.133577 7.019114 3.904223 2.981257 3.479994 4.239672 3.955656 5.729841 5.334318 0.000000 8.207416 9.180332 6.101204 2.316833 5.598022 2.090165 3.937310 4.031360 7.015040 7.859579 4.529318 3.367072 9.670975 10.178949 4.862100 5.304535 2.517464 1.099505 4.848076 7.157001 7.575250 7.540793 10.168112 9.943181 11.104685 10.415713 6.206488 0.000000 7.311006 8.563753 6.142786 3.585840 4.857365 2.123973 4.408142 2.945336 6.311604 7.206980 4.125040 2.794564 8.721745 9.447103 4.889625 4.254553 3.222976 1.102773 5.618989 6.675129 6.669192 7.094697 9.186728 8.861090 10.342119 9.804078 5.013020 1.807187 0.000000 7.001209 8.299298 6.141377 3.591183 4.848658 2.123101 4.408809 2.935734 6.304820 6.885366 4.117872 2.787797 8.475594 9.106544 4.887322 4.244247 3.225189 1.102706 5.621892 6.671442 6.900768 6.514896 8.831676 8.833862 10.098398 9.264738 4.992983 1.807594 1.790953 0.000000 7.643169 6.930851 2.263609 3.801612 5.053290 4.507041 2.091703 6.025034 5.394649 6.382695 3.910026 4.699789 8.728348 8.372653 2.488328 6.142175 3.364610 5.834454 1.099636 4.584712 6.074252 6.137762 9.630795 8.982872 8.955817 8.666209 7.148927 5.842731 6.454987 6.453644 0.000000 8.601558 8.257975 3.562730 2.696428 5.695385 4.064460 2.128159 6.068192 6.369513 7.518699 4.374447 4.698843 9.799414 9.670349 3.223571 6.517471 2.737719 5.124338 1.102235 5.748729 6.936435 7.323142 10.670893 9.975508 10.303253 10.025214 7.583935 4.880335 5.660278 5.941825 1.809923 0.000000 8.358616 8.006492 3.577693 2.677198 5.701734 4.057776 2.127417 6.068223 6.381343 7.231456 4.377657 4.697741 9.601797 9.361113 3.231393 6.521140 2.727243 5.113394 1.102080 5.764519 7.177422 6.783080 10.387118 9.971773 10.082744 9.521803 7.582487 4.863200 5.927098 5.656934 1.810823 1.785912 0.000000 C11H14N4O4 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 0 252.14209999999986 AuxInfo=1/0/N:18,19,13,14,9,16,10,11,12,15,17,8,6,7,5,3,4,1,2/E:(3,4)(18,19)/CRV:6.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:33OOO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5;s1s2s9;s5;s6s8s11;s1;s2s13;s3s7s11;s5s8;s4s6s7;s6;s7;s9;s9;s10;s13;s13;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8473215 0.1990211 0.1652649 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= 10153 NPrTT= 52444 LenC2= 8842 LenP2D= 28706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.47D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.971989426601 -945.523357587889 0.448631838712 -946.049982904419 -0.526625316530 -946.303069401608 -0.253086497190 -946.308127787999 -0.005058386390 -946.317928660163 -0.009800872164 -946.318695216615 -0.000766556452 -946.318848048883 -0.000152832268 -946.318884249299 -0.000036200416 -946.318887446210 -0.000003196911 -946.318820852980 0.000066593230 -946.318820592122 0.000000260858 -946.318821366899 -0.000000774777 -946.318821439884 -0.000000072986 -946.318821484599 -0.000000044714 -946.318821488806 -0.000000004207 -946.318821489107 -0.000000000302 -946.318821489132 -0.000000000024 -946.318821489133 -0.000000000002 -946.318821489 19 9.421547780301e+02 -5.146023907183e+03 1.790330923169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 4160749568 MDV= 3875660713 LenX= 3875660713 LenY= 3875612748 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185756. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.81D+02 1.38D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.82D+02 2.46D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 6.61D-01 8.82D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.08D-04 1.88D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 8.47D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 9.91D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.38D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.567 3.495 166.147 11.500 -0.512 91.441 362.477 -9.913 356.402 32.703 -8.505 148.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1644S 2017-05-16T09:46:32.000+02:00 -18.79801 -18.79203 -18.74925 -18.74424 -14.08448 -14.06735 -14.06052 -14.01165 -10.04108 -10.02351 -10.01949 -9.98502 -9.97506 -9.97396 -9.97292 -9.95846 -9.95668 -9.93113 -9.92297 -1.00857 -0.98670 -0.96486 -0.95358 -0.91958 -0.89565 -0.85971 -0.83506 -0.74445 -0.72324 -0.67605 -0.67057 -0.65107 -0.60442 -0.59335 -0.58924 -0.57934 -0.54756 -0.52856 -0.48816 -0.48131 -0.47140 -0.46251 -0.45073 -0.43821 -0.42444 -0.42180 -0.41167 -0.40616 -0.40492 -0.40094 -0.38644 -0.38062 -0.37765 -0.37144 -0.36209 -0.35288 -0.34651 -0.34438 -0.34355 -0.32251 -0.30144 -0.28855 -0.25318 -0.24818 -0.24522 -0.23800 -0.23363 -0.23079 -0.21576 -0.19900 -0.07543 -0.02878 -0.01585 0.01884 0.02686 0.06638 0.06713 0.07442 0.07991 0.08477 0.09118 0.09158 0.10280 0.10936 0.11437 0.11717 0.13006 0.13523 0.13930 0.14232 0.15045 0.15873 0.16160 0.16972 0.17131 0.17813 0.17901 0.18275 0.19295 0.19881 0.20471 0.20870 0.22111 0.23079 0.23879 0.24077 0.24726 0.25125 0.25787 0.26332 0.27764 0.27911 0.28308 0.28921 0.29786 0.29928 0.30906 0.31898 0.32423 0.32743 0.33468 0.34198 0.35099 0.35607 0.36091 0.37790 0.38082 0.38768 0.39553 0.41063 0.41828 0.42355 0.42957 0.44741 0.45722 0.47802 0.47873 0.48823 0.51587 0.52277 0.53768 0.57018 0.58834 0.60211 0.62077 0.62539 0.64576 0.65471 0.68682 0.72803 0.74453 0.75835 0.76742 0.78124 0.78670 0.79414 0.81039 0.81981 0.82623 0.83773 0.85763 0.86309 0.87467 0.88724 0.89505 0.90439 0.92782 0.93769 0.95187 0.96667 0.98065 0.99856 1.00999 1.04075 1.04557 1.06463 1.06720 1.07979 1.08740 1.10523 1.11931 1.13628 1.15536 1.16520 1.17987 1.19849 1.22786 1.25533 1.27117 1.28998 1.30685 1.42018 1.43912 1.46160 1.52994 1.66238 1.67833 1.71289 1.76039 22.31204 22.39300 22.41681 22.46567 22.48721 22.55353 22.55424 22.56164 22.57510 22.61180 22.70229 31.46388 31.48561 31.49832 31.55694 41.48824 41.52488 41.55063 41.55971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N N N 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 -0.290432 -0.261188 -0.284601 -0.268804 -0.172901 -0.150609 -0.222935 -0.095005 -0.410641 0.019411 0.136857 0.077953 -0.296807 -0.313081 0.185071 -0.186189 0.211205 -0.611567 -0.600939 0.300567 0.246962 0.239369 0.234675 0.218695 0.243666 0.220913 0.294680 0.269923 0.247843 0.248023 0.268368 0.250685 0.250833 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N N C C C C C C C C C C C -0.290432 -0.261188 -0.284601 -0.268804 -0.172901 -0.150609 -0.222935 -0.095005 0.136889 0.258780 0.136857 0.077953 0.156562 0.151498 0.185071 0.108491 0.211205 0.154222 0.168948 0.00000 -2.21497711e+00 -5.45665321e-01 -6.14283912e-02 2.19566772e+02 3.49480545e+00 1.66146651e+02 1.14996200e+01 -5.11690220e-01 9.14411505e+01 -10.2573 -6.3500 -2.8988 -0.0005 -0.0003 0.0007 10.2998 34.8789 47.5742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.9042 34.7624 47.5660 57.8581 89.1910 95.3729 113.7268 118.5354 145.4902 155.7675 177.3082 225.2477 264.2777 289.5187 293.9502 304.1857 340.6473 370.7176 379.4430 395.9207 432.8646 458.0512 486.4832 547.7791 609.6279 616.0119 639.6851 669.7932 677.7525 704.5204 736.3797 745.6753 763.3123 782.3425 829.2829 856.7183 897.5519 911.4896 939.1379 957.3794 966.3618 989.8962 1014.1597 1046.7346 1049.4137 1091.7308 1118.3872 1129.9966 1131.9137 1156.5291 1161.1618 1167.5833 1195.8216 1211.5712 1223.2301 1236.2602 1262.1347 1264.1836 1299.1571 1302.8400 1323.6094 1325.7539 1355.2697 1367.0787 1393.5272 1409.0335 1426.4990 1428.5810 1461.3093 1471.1267 1473.8660 1474.7282 1477.3613 1478.4076 1478.9842 1503.4062 1570.7822 1613.7153 1646.3174 2994.2679 2998.2574 3003.6350 3008.3635 3012.9341 3024.0644 3093.4356 3095.6384 3098.0237 3104.8384 3116.1867 3139.4941 3140.3212 3256.9035 3.7386 5.0597 5.0486 5.3565 1.8473 1.4979 2.3444 1.4510 3.9477 6.0807 4.6202 2.4977 4.1835 4.2843 4.3039 3.6792 4.0332 6.1549 6.7651 7.5832 8.1970 2.8269 6.1773 6.2207 4.3271 2.4966 6.4824 9.0179 7.0782 10.9131 4.9409 10.3264 4.0626 5.5841 1.4362 2.3444 5.1491 3.8482 2.7463 5.6003 2.7373 3.1373 2.9515 3.3076 3.1977 2.0571 2.2093 1.3009 1.3031 1.8293 1.5545 1.9486 1.2541 1.9662 3.4096 2.0891 1.2567 3.4207 2.9623 2.8317 1.4002 1.2648 2.3026 2.0590 1.7220 1.5947 1.2582 1.8703 1.3304 1.0909 1.0505 1.2247 1.0957 1.0432 1.0827 2.6154 8.1818 10.7271 9.7884 1.0802 1.0751 1.0608 1.0335 1.0328 1.0601 1.1059 1.1023 1.1025 1.1021 1.1025 1.1024 1.1013 1.0995 0.0000 0.0036 0.0067 0.0106 0.0087 0.0080 0.0179 0.0120 0.0492 0.0869 0.0856 0.0747 0.1722 0.2116 0.2191 0.2006 0.2757 0.4984 0.5739 0.7004 0.9049 0.3495 0.8614 1.0998 0.9475 0.5582 1.5628 2.3836 1.9156 3.1914 1.5786 3.3830 1.3946 2.0137 0.5819 1.0138 2.4440 1.8837 1.4271 3.0243 1.5061 1.8113 1.7886 2.1352 2.0748 1.4446 1.6282 0.9787 0.9837 1.4416 1.2349 1.5651 1.0566 1.7005 3.0058 1.8812 1.1794 3.2210 2.9458 2.8319 1.4453 1.3098 2.4919 2.2673 1.9702 1.8654 1.5085 2.2490 1.6738 1.3911 1.3445 1.5693 1.4090 1.3434 1.3954 3.4829 11.8941 16.4583 15.6311 5.7060 5.6944 5.6385 5.5107 5.5238 5.7117 6.2354 6.2240 6.2345 6.2598 6.3076 6.4021 6.3991 6.8714 2.1850 7.9143 0.5103 1.0132 0.1490 0.1565 3.5724 1.2900 5.2598 0.9154 15.0570 1.2659 1.9767 5.0892 3.9406 2.5287 10.0135 14.7448 9.6023 13.4487 11.8596 17.8525 15.9548 0.4781 19.2702 4.4691 5.7068 0.1328 0.1439 9.4789 27.3976 10.2110 22.5690 1.0817 21.3501 1.9034 50.1592 5.6357 21.1029 29.0126 17.3156 51.8508 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