Gaussian 09 GINC-KIMIK2065 CBGUSER 000181722 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.1919999999999 0 1 AuxInfo=1/0/N:15,19,18,17,16,14,12,10,7,5,8,13,3,9,11,4,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3C3CC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s5s7;s3s8;s6;s4;s11;s12s13;s8;s11;s13;s16;s17s18;s5;s5;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7570.inp" -scrdir="/scratch/" chk=000181722.chk nprocshared=4 mem=3GB #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 000181722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R36 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 9 3 4 5 7 10 6 12 9 20 21 8 11 9 22 23 10 15 24 13 16 14 25 14 17 26 27 28 29 18 30 19 31 19 32 33 1.202 1.3995 1.4079 1.502 1.4992 1.3925 1.4301 1.4491 1.5285 1.1073 1.1073 1.4306 1.4708 1.5281 1.1072 1.1072 1.4001 1.4961 1.0888 1.4218 1.4199 1.3503 1.0895 1.447 1.4186 1.0901 1.102 1.0989 1.102 1.3846 1.0887 1.3811 1.0899 1.4081 1.0894 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 7 2 2 6 2 2 2 9 9 20 4 4 8 3 3 3 9 9 22 6 6 10 1 1 5 3 3 8 6 6 13 4 4 14 11 11 14 12 12 13 8 8 8 27 27 28 11 11 18 13 13 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 5 5 7 10 10 6 12 12 9 20 21 20 21 21 8 11 11 9 22 23 22 23 23 10 15 15 5 7 7 8 24 24 13 16 16 14 25 25 14 17 17 13 26 26 27 28 29 28 29 29 18 30 30 19 31 31 19 32 32 18 33 33 120.7232 110.7916 128.4853 111.7525 120.0652 128.1823 120.2905 118.3963 121.3131 104.4365 112.6085 112.6124 110.6067 110.6223 106.0515 117.3919 117.1634 125.4447 104.0287 112.6977 112.6942 111.0084 110.9913 105.5653 121.2794 124.3984 114.3222 125.5328 125.4764 108.9907 120.2499 119.4991 120.251 119.5674 124.4531 115.9794 120.9179 117.9263 121.1558 120.7125 121.2578 118.0296 120.3256 121.6276 118.0469 111.3534 112.7936 111.3493 106.4253 108.1942 106.4232 122.4577 120.6451 116.8973 120.7964 119.0207 120.1829 120.6058 119.9887 119.4055 118.9028 121.0283 120.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4 4 5 5 3 3 5 5 3 3 3 4 4 4 2 2 2 10 10 10 2 2 7 7 2 2 12 12 2 2 6 6 2 2 20 20 21 21 4 4 11 11 4 4 8 8 3 3 22 22 23 23 6 6 15 15 6 6 6 10 10 10 6 6 16 16 6 6 13 13 4 4 25 25 11 11 17 17 11 11 14 14 11 11 30 30 13 13 31 31 16 16 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 6 6 6 6 12 12 12 12 9 9 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 10 7 10 6 12 6 12 9 20 21 9 20 21 9 22 23 9 22 23 8 24 8 24 8 11 8 11 14 25 14 25 1 7 1 7 1 7 10 15 10 15 13 16 13 16 1 5 1 5 1 5 3 24 3 24 27 28 29 27 28 29 14 17 14 17 18 30 18 30 13 26 13 26 12 26 12 26 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 -179.9854 0.011 0.0022 179.9986 0.005 -179.9882 -179.9802 0.0267 0.0226 120.0811 -120.0569 -179.991 -59.9325 59.9294 -0.0259 120.309 -120.3384 179.978 -59.6871 59.6656 -0.0038 179.9904 179.992 -0.0138 -0.027 179.9721 179.966 -0.035 179.9976 0.0045 0.0046 -179.9885 -179.9224 -0.0384 58.685 -121.431 -58.5168 121.3672 0.0344 -179.9497 -179.9646 0.0513 0.0437 -179.9433 -179.9574 0.0556 179.9235 0.0394 58.4566 -121.4275 -58.6227 121.4932 -0.0195 179.9863 179.9661 -0.0281 -60.4427 179.9787 60.4057 119.5721 -0.0064 -119.5794 -0.0234 179.9865 179.9647 -0.0255 -179.9897 0.0233 0.0228 -179.9641 0.0178 -179.9919 -179.9893 0.001 -0.0081 -179.9988 179.9823 -0.0084 0.0114 -179.9926 -179.979 0.017 -0.0057 179.9971 179.9817 -0.0155 0.0068 180.0 -179.9891 0.004 -0.0097 179.9971 179.9875 -0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 9177 LenP2D= 30560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.66D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00473 0.00819 0.01155 0.01292 0.01426 0.01493 0.01516 0.01591 0.01598 0.01704 0.01728 0.01732 0.01984 0.01991 0.02017 0.02030 0.02048 0.02077 0.02134 0.02138 0.02158 0.02210 0.02221 0.02291 0.03945 0.06050 0.06391 0.06793 0.07000 0.07375 0.08430 0.08697 0.09069 0.10686 0.14667 0.15579 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16064 0.16091 0.21976 0.22053 0.22462 0.22928 0.23567 0.24161 0.24262 0.24525 0.24833 0.24962 0.25001 0.25034 0.28223 0.28975 0.31070 0.31206 0.32150 0.32411 0.32892 0.32892 0.32934 0.33106 0.33431 0.33472 0.33917 0.34126 0.34811 0.34848 0.34875 0.34896 0.34956 0.35095 0.35132 0.35749 0.38270 0.39005 0.39502 0.40056 0.42093 0.42332 0.43122 0.44329 0.45293 0.46851 0.47260 0.49480 0.52509 0.76704 0.87430 RFO step: Lambda=-6.92431452D-06. 1 2 0.00129870 0.00000081 0.00000405 0.00000400 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 R36 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.36480 2.64841 2.69272 2.86569 2.86031 2.66585 2.75263 2.72866 2.91844 2.09399 2.09406 2.74915 2.79895 2.91606 2.09292 2.09286 2.66876 2.87855 2.07141 2.74349 2.71153 2.59894 2.06875 2.72296 2.69994 2.07124 2.08920 2.08378 2.08923 2.65030 2.04945 2.63968 2.07199 2.68209 2.07041 2.06899 2.10949 1.94242 2.23127 1.95381 2.08282 2.24656 2.10561 2.06448 2.11310 1.81252 1.99046 1.99056 1.90831 1.90863 1.85222 2.04560 2.04515 2.19244 1.80886 1.98620 1.98610 1.91473 1.91442 1.85329 2.09110 2.19397 1.99811 2.18647 2.18954 1.90717 2.13175 2.08340 2.06804 2.08244 2.18331 2.01743 2.11700 2.06704 2.09914 2.10495 2.11026 2.06798 2.10373 2.11043 2.06902 1.96298 1.91243 1.96298 1.86655 1.88734 1.86662 2.14045 2.10512 2.03762 2.11981 2.06350 2.09988 2.10903 2.08084 2.09332 2.06940 2.10911 2.10467 -3.14142 -0.00011 0.00004 3.14135 -0.00006 -3.14152 -3.14150 0.00022 0.00089 2.07630 -2.07496 -3.14084 -1.06543 1.06650 -0.00096 2.07764 -2.07914 3.14095 -1.06364 1.06277 0.00012 -3.14135 3.14138 -0.00009 0.00022 -3.14108 -3.14151 0.00038 3.14131 -0.00023 -0.00015 3.14149 -3.13936 -0.00148 1.01293 -2.13237 -1.00818 2.12970 -0.00022 3.14136 3.14105 -0.00055 -0.00035 3.14101 3.14157 -0.00026 3.13937 0.00149 1.01231 -2.12556 -1.01702 2.12829 0.00005 3.14152 -3.14153 -0.00006 -1.06871 3.14095 1.06732 2.07287 -0.00066 -2.07428 0.00009 -3.14159 -3.14128 0.00022 -3.14157 -0.00008 -0.00021 3.14128 -0.00013 -3.14153 3.14142 0.00001 0.00015 3.14156 -3.14135 0.00006 -0.00009 3.14156 3.14141 -0.00012 0.00006 -3.14159 -3.14143 0.00011 -0.00007 -3.14155 3.14146 -0.00001 0.00008 3.14156 -3.14146 0.00002 0.00027 0.00042 0.00041 0.00031 0.00026 0.00058 0.00045 0.00052 0.00018 0.00013 0.00009 0.00016 0.00026 0.00022 0.00011 0.00015 0.00051 0.00040 0.00007 0.00038 0.00034 0.00049 0.00005 0.00034 0.00028 0.00013 0.00012 0.00025 0.00009 0.00047 0.00021 0.00053 0.00010 0.00062 0.00009 0.00017 -0.00007 -0.00005 0.00013 -0.00006 0.00001 0.00005 -0.00003 0.00014 -0.00011 0.00005 -0.00001 0.00001 0.00002 -0.00005 -0.00003 0.00020 0.00009 -0.00029 0.00006 0.00001 -0.00001 -0.00005 0.00003 -0.00003 -0.00014 -0.00034 0.00049 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00018 0.00016 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00007 -0.00006 0.00004 0.00002 0.00006 0.00003 -0.00017 0.00001 -0.00012 -0.00002 0.00014 -0.00004 -0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00004 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00008 0.00003 -0.00003 0.00007 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00005 -0.00006 0.00003 -0.00008 0.00008 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00009 0.00001 -0.00006 0.00009 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00047 0.00083 0.00047 0.00044 0.00033 0.00041 0.00110 0.00091 0.00100 0.00028 0.00023 0.00060 0.00133 0.00085 0.00027 0.00032 0.00085 0.00056 0.00032 0.00049 0.00067 0.00036 0.00016 0.00061 0.00048 0.00028 0.00033 0.00043 0.00032 0.00077 0.00017 0.00072 0.00024 0.00079 0.00026 0.00037 -0.00024 0.00000 0.00025 0.00025 -0.00003 -0.00023 0.00009 -0.00014 0.00005 -0.00018 0.00073 0.00074 -0.00058 -0.00108 0.00021 0.00028 -0.00029 0.00002 -0.00025 0.00062 0.00059 -0.00090 -0.00037 0.00020 -0.00066 0.00027 0.00039 -0.00026 0.00001 0.00016 0.00057 0.00040 -0.00097 -0.00011 -0.00018 0.00029 0.00012 -0.00051 0.00038 0.00037 0.00007 -0.00044 -0.00014 0.00073 -0.00059 0.00003 -0.00041 0.00001 0.00123 -0.00197 0.00124 -0.00046 -0.00020 0.00065 -0.00008 -0.00028 0.00036 0.00026 -0.00034 0.00007 -0.00010 0.00013 -0.00003 -0.00029 0.00007 -0.00001 0.00035 0.00010 0.00002 -0.00024 -0.00032 -0.00101 -0.00145 0.00003 -0.00070 -0.00114 0.00034 0.00102 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-0.00157 0.00053 -0.00042 -0.00012 0.00054 -0.00015 -0.00013 0.00028 0.00017 -0.00013 -0.00003 -0.00004 0.00006 -0.00002 -0.00020 0.00015 -0.00007 0.00028 0.00003 -0.00014 -0.00012 -0.00029 -0.00087 -0.00059 -0.00071 -0.00073 -0.00045 -0.00057 0.00098 0.00094 0.00056 0.00059 0.00056 0.00017 -0.00008 -0.00029 0.00033 0.00011 -0.00027 -0.00079 -0.00010 -0.00061 0.00040 0.00032 0.00023 0.00015 -0.00226 0.00147 -0.00265 0.00108 -0.00210 0.00162 0.00034 0.00034 0.00090 0.00090 0.00057 0.00100 0.00001 0.00044 0.00223 -0.00150 0.00207 -0.00166 0.00264 -0.00109 -0.00017 0.00004 -0.00017 0.00004 0.00206 0.00106 0.00019 0.00206 0.00106 0.00020 -0.00016 0.00000 -0.00056 -0.00040 -0.00005 0.00011 0.00038 0.00054 0.00021 -0.00010 0.00029 -0.00001 -0.00024 0.00006 -0.00040 -0.00010 0.00016 0.00006 0.00032 0.00022 -0.00012 -0.00003 -0.00027 -0.00018 0.00012 -0.00009 0.00022 0.00002 -0.00014 0.00006 -0.00023 -0.00003 2.36515 2.64936 2.69345 2.86647 2.86094 2.66676 2.75377 2.72991 2.91916 2.09434 2.09434 2.74968 2.80010 2.91681 2.09325 2.09325 2.66981 2.87947 2.07164 2.74419 2.71233 2.59961 2.06890 2.72377 2.70052 2.07157 2.08954 2.08441 2.08951 2.65122 2.04982 2.64063 2.07225 2.68328 2.07067 2.06942 2.10922 1.94227 2.23170 1.95377 2.08285 2.24656 2.10566 2.06456 2.11296 1.81269 1.99069 1.99074 1.90835 1.90833 1.85189 2.04600 2.04509 2.19210 1.80902 1.98633 1.98629 1.91456 1.91460 1.85282 2.09053 2.19353 1.99913 2.18649 2.18966 1.90703 2.13211 2.08358 2.06750 2.08239 2.18306 2.01774 2.11710 2.06672 2.09936 2.10519 2.11040 2.06760 2.10364 2.11107 2.06848 1.96310 1.91258 1.96314 1.86721 1.88577 1.86715 2.14003 2.10500 2.03816 2.11965 2.06337 2.10016 2.10920 2.08071 2.09328 2.06936 2.10918 2.10465 3.14157 0.00004 -0.00003 -3.14155 -0.00002 3.14153 3.14157 -0.00007 0.00002 2.07571 -2.07567 -3.14157 -1.06588 1.06593 0.00002 2.07858 -2.07858 3.14154 -1.06308 1.06294 0.00003 3.14154 -3.14148 0.00002 -0.00005 3.14132 3.14158 -0.00023 -3.14147 0.00009 0.00008 -3.14155 3.14157 -0.00001 1.01028 -2.13129 -1.01029 2.13132 0.00012 -3.14148 -3.14124 0.00035 0.00022 -3.14117 3.14157 0.00018 -3.14158 -0.00001 1.01439 -2.12723 -1.01438 2.12719 -0.00011 3.14156 3.14148 -0.00002 -1.06665 -3.14118 1.06752 2.07494 0.00040 -2.07408 -0.00007 -3.14159 3.14134 -0.00018 3.14157 0.00003 0.00017 -3.14137 0.00008 3.14155 -3.14147 0.00000 -0.00009 -3.14156 3.14143 -0.00004 0.00007 -3.14157 -3.14145 0.00010 -0.00006 3.14157 3.14148 -0.00007 0.00005 3.14155 -3.14150 0.00001 -0.00006 -3.14156 3.14150 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000621 0.000154 0.006425 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.832840e-06 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 R36 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 9 3 4 5 7 10 6 12 9 20 21 8 11 9 22 23 10 15 24 13 16 14 25 14 17 26 27 28 29 18 30 19 31 19 32 33 1.2514 1.4015 1.4249 1.5165 1.5136 1.4107 1.4566 1.4439 1.5444 1.1081 1.1081 1.4548 1.4811 1.5431 1.1075 1.1075 1.4122 1.5233 1.0961 1.4518 1.4349 1.3753 1.0947 1.4409 1.4287 1.0961 1.1056 1.1027 1.1056 1.4025 1.0845 1.3969 1.0964 1.4193 1.0956 1.0949 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002 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 3 3 4 2 2 7 2 2 6 2 2 2 9 9 20 4 4 8 3 3 3 9 9 22 6 6 10 1 1 5 3 3 8 6 6 13 4 4 14 11 11 14 12 12 13 8 8 8 27 27 28 11 11 18 13 13 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 5 5 7 10 10 6 12 12 9 20 21 20 21 21 8 11 11 9 22 23 22 23 23 10 15 15 5 7 7 8 24 24 13 16 16 14 25 25 14 17 17 13 26 26 27 28 29 28 29 29 18 30 30 19 31 31 19 32 32 18 33 33 120.865 111.2924 127.8426 111.9451 119.3367 128.7181 120.6428 118.2858 121.0715 103.8497 114.045 114.0508 109.3383 109.3565 106.1243 117.204 117.1783 125.6176 103.6401 113.8007 113.7952 109.7057 109.6883 106.1859 119.8113 125.7054 114.4834 125.2756 125.4514 109.2726 122.1401 119.3699 118.4899 119.3152 125.0947 115.5901 121.2953 118.4328 120.2719 120.6046 120.909 118.4864 120.5351 120.9187 118.5462 112.4703 109.5744 112.4707 106.9455 108.1369 106.9493 122.6385 120.6143 116.7472 121.456 118.2299 120.3141 120.8384 119.2234 119.9382 118.568 120.8434 120.5887 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 5 5 3 3 5 5 3 3 3 4 4 4 2 2 2 10 10 10 2 2 7 7 2 2 12 12 2 2 6 6 2 2 20 20 21 21 4 4 11 11 4 4 8 8 3 3 22 22 23 23 6 6 15 15 6 6 6 10 10 10 6 6 16 16 6 6 13 13 4 4 25 25 11 11 17 17 11 11 14 14 11 11 30 30 13 13 31 31 16 16 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 6 6 6 6 12 12 12 12 9 9 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 10 7 10 6 12 6 12 9 20 21 9 20 21 9 22 23 9 22 23 8 24 8 24 8 11 8 11 14 25 14 25 1 7 1 7 1 7 10 15 10 15 13 16 13 16 1 5 1 5 1 5 3 24 3 24 27 28 29 27 28 29 14 17 14 17 18 30 18 30 13 26 13 26 12 26 12 26 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 180.0096 -0.0065 0.0023 -180.0137 -0.0034 180.0043 180.0052 0.0128 0.0512 118.9634 -118.8862 -179.9567 -61.0445 61.1059 -0.0548 119.0402 -119.1258 179.9632 -60.9418 60.8922 0.0067 180.0139 -180.0124 -0.0052 0.0127 180.0295 180.0048 0.0217 -180.0161 -0.0134 -0.0084 -180.0058 180.1279 -0.0846 58.0365 -122.1759 -57.7647 122.0229 -0.0125 -180.0131 -180.0309 -0.0316 -0.0198 -180.0335 179.9986 -0.0151 -180.1273 0.0856 58.0012 -121.7859 -58.2711 121.9418 0.0031 179.9959 180.0037 -0.0035 -61.2324 -180.0371 61.1532 118.767 -0.0377 -118.8474 0.0053 -179.9998 180.0177 0.0126 180.0015 -0.0047 -0.0118 -180.0179 -0.0073 180.0033 -180.01 0.0006 0.0087 -180.0016 180.0137 0.0033 -0.0052 -180.0018 -180.0102 -0.0068 0.0033 180.0004 180.0092 0.0063 -0.0038 180.0027 -180.0073 -0.0008 0.0049 -180.0017 180.0078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1919999999999 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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 1.13245 0.85920 0.97771 0.82486 1.13631 1.31685 0.95525 0.21527 0.39067 0.32735 1.17429 0.81368 0.74803 0.43511 0.92355 0.90924 0.78686 -0.04182 0.02319 0.21347 1.17432 0.81375 0.75439 0.39821 0.90416 0.94103 0.77227 -0.07740 -0.22937 0.20379 1.17429 0.81371 0.74995 0.46468 0.93058 0.92084 0.78022 -0.11473 -0.19167 0.20875 1.17417 0.81412 0.72216 0.66212 0.87173 0.91712 0.93137 0.10930 0.17260 0.25346 1.17429 0.81371 0.74525 0.50227 0.90967 0.91785 0.79454 -0.12342 -0.06774 0.21855 1.17417 0.81412 0.72281 0.66437 0.89641 0.89281 0.93184 0.12160 0.16611 0.26201 1.17434 0.81380 0.75366 0.38257 0.92523 0.90722 0.76491 -0.08530 -0.28576 0.20140 1.17465 0.81378 0.79685 0.35521 0.89207 0.91851 0.65167 0.06845 0.07059 0.15366 1.17432 0.81389 0.74756 0.56219 0.92437 0.94026 0.78092 0.25969 0.27212 0.24951 1.17431 0.81370 0.75001 0.47040 0.91558 0.92553 0.77765 -0.09501 -0.14232 0.21741 1.17432 0.81391 0.74848 0.56581 0.95526 0.91948 0.76523 0.10487 0.13333 0.25251 1.17431 0.81377 0.75451 0.44084 0.93001 0.92238 0.77236 -0.07826 -0.35632 0.20521 1.17434 0.81390 0.75034 0.56692 0.94468 0.93138 0.75728 0.18620 0.14598 0.24353 1.17415 0.81417 0.72177 0.76502 0.93600 0.89312 0.92047 0.27055 0.21118 0.22078 1.17432 0.81390 0.75290 0.52982 0.92844 0.95473 0.75656 -0.00280 0.15918 0.25571 1.17434 0.81395 0.75221 0.55452 0.92335 0.94767 0.76159 0.08216 0.20075 0.25009 1.17436 0.81405 0.75240 0.53224 0.94038 0.92988 0.75717 0.09764 0.06688 0.24486 1.17437 0.81409 0.75335 0.53275 0.94821 0.92458 0.75556 0.13896 -0.02913 0.24031 0.50388 0.23601 0.50387 0.23589 0.50335 0.23883 0.50335 0.23893 0.52041 0.22829 0.52141 0.22801 0.51898 0.24016 0.51139 0.25309 0.51645 0.22914 0.51134 0.25291 0.52088 0.24316 0.51988 0.23370 0.51965 0.24958 0.51979 0.24524 2.7768 -1.4056 0.0017 3.1123 -122.0398 -96.2669 -113.7129 7.8647 -0.0150 0.0080 -11.3666 14.4063 -3.0397 7.8647 -0.0150 0.0080 200.0531 12.5420 -0.0197 12.0906 -44.9714 0.0366 -21.0122 4.0998 0.0067 0.0069 -6286.5986 -1521.5062 -142.1597 333.2215 -0.5083 53.2221 0.0438 0.1108 -0.0241 -1149.1322 -979.9190 -311.2102 0.2006 -0.0112 -6.6001 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 0 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,12,10,7,5,8,13,3,9,11,4,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3C3CC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s5s7;s3s8;s6;s4;s11;s12s13;s8;s11;s13;s16;s17s18;s5;s5;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624532 0.000000 3.618965 1.401477 0.000000 4.990533 1.424928 2.458365 0.000000 2.486620 1.516459 2.409830 2.642234 0.000000 6.103034 2.503595 2.886769 1.456631 3.949933 0.000000 2.487417 2.416750 1.513609 3.765833 2.517825 4.390889 0.000000 6.064813 2.848774 2.470687 2.485095 4.354180 1.454785 3.913249 0.000000 1.251396 2.409554 2.402875 3.809022 1.544369 4.863151 1.543112 4.824470 0.000000 4.977487 2.427249 1.410709 2.823663 3.737799 2.480652 2.636717 1.412250 3.791888 0.000000 7.450639 3.827009 4.364943 2.507281 5.149418 1.481141 5.863327 2.611495 6.232905 3.875456 0.000000 5.526456 2.462802 3.757891 1.443946 3.040410 2.525432 4.869205 3.824059 4.505459 4.266740 2.879524 0.000000 7.769255 4.281190 5.175814 2.857450 5.314858 2.531231 6.587473 3.902797 6.633819 5.006672 1.451794 2.445687 0.000000 6.900818 3.732819 4.913137 2.457545 4.415331 2.911022 6.148149 4.361669 5.875070 5.145230 2.512770 1.375298 1.440926 0.000000 7.419510 4.364345 3.803570 3.933391 5.859900 2.650161 5.104465 1.523265 6.205083 2.469383 3.206534 5.169306 4.653358 5.454287 0.000000 8.690755 5.083096 5.369461 3.863863 6.485361 2.587743 6.881745 3.153335 7.450312 4.560305 1.434882 4.308604 2.442569 3.780442 3.035178 0.000000 9.167272 5.708319 6.587484 4.285497 6.697045 3.848393 8.012350 5.113592 8.048880 6.323420 2.505992 3.730134 1.428745 2.466048 5.593933 2.806306 0.000000 9.934048 6.309559 6.719955 4.992651 7.634248 3.871019 8.233413 4.555031 8.709027 5.959978 2.489286 5.126820 2.821286 4.261371 4.338611 1.402478 2.421105 0.000000 10.161689 6.588718 7.260529 5.179101 7.740292 4.384025 8.748184 5.392576 8.987857 6.737352 2.903941 4.908063 2.464845 3.759744 5.486416 2.454004 1.396856 1.419302 0.000000 2.818503 2.212888 3.184939 3.043921 1.108094 4.401143 3.270559 4.951413 2.178608 4.445563 5.462675 3.115477 5.451177 4.422657 6.451739 6.830887 6.770415 7.898414 7.886198 0.000000 2.817285 2.212984 3.184531 3.044377 1.108127 4.401411 3.269712 4.951257 2.178867 4.445136 5.463345 3.116469 5.452163 4.423759 6.451458 6.831628 6.771564 7.899359 7.887309 1.771398 0.000000 2.825254 3.188630 2.206953 4.470292 3.271184 4.980586 1.107526 4.360199 2.181822 3.039279 6.442939 5.592812 7.229950 6.844917 5.401058 7.381305 8.640299 8.745307 9.322756 4.157897 3.760616 0.000000 2.826466 3.189089 2.206860 4.470732 3.272059 4.980710 1.107492 4.360033 2.181572 3.038899 6.442946 5.593443 7.230174 6.845428 5.400736 7.380971 8.640430 8.744970 9.322644 3.762883 4.157914 1.771152 0.000000 5.385433 3.417936 2.169888 3.919803 4.579400 3.467051 2.903839 2.161667 4.314015 1.096141 4.766089 5.362767 5.994492 6.221467 2.601009 5.233124 7.258720 6.629500 7.544256 5.303196 5.302539 3.057887 3.057217 0.000000 5.021459 2.656518 4.056047 2.188307 2.631741 3.502481 4.879835 4.673027 4.175566 4.859819 3.974130 1.094734 3.442760 2.146585 6.099818 5.403187 4.611340 6.190791 5.873086 2.513463 2.514660 5.614594 5.615427 5.934631 0.000000 7.494187 4.616449 5.880874 3.457620 5.050503 4.006940 7.023186 5.457652 6.572142 6.210576 3.493593 2.154492 2.187925 1.096051 6.531092 4.630199 2.662302 4.857437 4.057594 4.917946 4.919218 7.727674 7.728269 7.294124 2.490337 0.000000 8.061740 4.928828 4.483456 4.354963 6.420346 3.014766 5.798641 2.197704 6.845693 3.219603 3.250833 5.467959 4.658315 5.591787 1.105557 2.817497 5.444421 3.986900 5.193017 7.087222 6.859517 5.968079 6.227906 3.366868 6.442031 6.628910 0.000000 7.408991 4.768879 3.900358 4.638103 6.185389 3.528004 4.968304 2.159110 6.259344 2.490188 4.274399 5.979515 5.709802 6.414748 1.102690 4.126339 6.690882 5.398767 6.580068 6.833009 6.832703 5.131968 5.131215 2.135955 6.826037 7.504725 1.774491 0.000000 8.062559 4.929040 4.483914 4.354823 6.420700 3.014293 5.799362 2.197720 6.845957 3.220119 3.249492 5.467637 4.657139 5.591078 1.105572 2.815093 5.442898 3.984501 5.191041 6.860219 7.087302 6.228976 5.968826 3.367719 6.441890 6.628168 1.790392 1.774547 0.000000 8.812157 5.305347 5.305338 4.282191 6.788159 2.852364 6.782076 2.879070 7.560763 4.262710 2.195461 5.007722 3.444448 4.691533 2.267191 1.084524 3.889260 2.124198 3.411466 7.217818 7.218436 7.202655 7.202059 4.734816 6.090954 5.613976 1.980700 3.291225 1.977329 0.000000 9.550601 6.264907 7.287299 4.878533 7.064211 4.704319 8.644342 6.051478 8.504152 7.180421 3.484872 4.024261 2.173821 2.651703 6.641739 3.902556 1.096448 3.423593 2.167834 7.033586 7.034858 9.298846 9.299106 8.163584 4.713661 2.375431 6.507469 7.731626 6.506088 4.985699 0.000000 10.848256 7.234197 7.512139 5.970955 8.609531 4.746425 9.020540 5.202091 9.609574 6.611961 3.469274 6.198812 3.916824 5.356987 4.678113 2.160483 3.416752 1.095616 2.183323 8.903097 8.904044 9.485192 9.484675 7.153258 7.270793 5.934736 4.220595 5.650782 4.217917 2.425502 4.335361 0.000000 11.211313 7.659041 8.354158 6.242425 8.770970 5.478858 9.839455 6.467735 10.050357 7.823419 3.998776 5.870926 3.459876 4.637467 6.473546 3.445775 2.172121 2.189668 1.094860 8.878475 8.879678 10.412353 10.412211 8.611479 6.781063 4.744157 6.122060 7.553519 6.120019 4.306839 2.511612 2.523239 0.000000 0.8955244 0.2320868 0.1849629 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. 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= 9143 LenP2D= 30376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.71D-04 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= 210 210 210 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -768.226917535839 -768.293214409282 -0.066296873443 -768.443302040928 -0.150087631646 -767.881395320735 0.561906720194 -768.469624913481 -0.588229592747 -768.525413595353 -0.055788681872 -768.525715599548 -0.000302004195 -768.525801534877 -0.000085935329 -768.525809633018 -0.000008098141 -768.525892096941 -0.000082463923 -768.525891981553 0.000000115388 -768.525892391108 -0.000000409555 -768.525892466127 -0.000000075018 -768.525892482074 -0.000000015947 -768.525892482924 -0.000000000850 -768.525892483028 -0.000000000104 -768.525892483033 -0.000000000005 -768.525892483 17 7.655345590696e+02 -4.372332619810e+03 1.545465955821e+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= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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. 1.09248514e+00 -5.52996455e-01 6.74656126e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.073081911 0.029887751 0.000001995 -0.005659166 -0.005077235 -0.000010771 -0.006291860 0.006156724 -0.000023253 -0.001455323 0.015035211 0.000007789 0.009209090 0.010152988 0.000109665 0.007119691 0.000941473 -0.000009445 -0.001113122 -0.011801771 0.000104667 -0.001183878 -0.011039548 -0.000005682 0.057811575 -0.024381536 -0.000195370 -0.000465979 0.000339037 0.000010351 -0.006826093 -0.010273647 0.000002638 -0.021241984 -0.007314484 -0.000007762 -0.002513989 0.020140366 0.000016152 0.021999674 0.000813159 0.000004668 0.008983411 -0.011166541 -0.000007610 -0.004054004 -0.015962989 -0.000008070 -0.002711948 0.006907859 0.000004035 0.010607564 -0.002182771 -0.000011089 0.011487769 -0.001734538 -0.000000632 -0.002723687 0.001110385 0.000292193 -0.002754443 0.001086926 -0.000294111 -0.001963795 0.001448984 -0.000659022 -0.001953708 0.001406652 0.000656222 0.000379510 -0.004769849 0.000005235 -0.001906234 0.003023561 -0.000000980 0.001234411 0.003931256 0.000002847 0.001782229 -0.002476448 -0.001591106 -0.005016802 0.000350177 -0.000001782 0.001837670 -0.002433437 0.001589772 0.003190008 0.005529846 0.000022489 0.000096177 0.004382961 0.000001268 0.002229089 -0.003746251 -0.000006546 0.004950061 0.001715731 0.000001246 0.073081911 0.011726556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.535768351292 -768.536021624472 -0.000253273180 -768.536021450906 0.000000173566 -768.536022306311 -0.000000855405 -768.536024971235 -0.000002664924 -768.536098957809 -0.000073986574 -768.536099229554 -0.000000271745 -768.536099100623 0.000000128931 -768.536099277093 -0.000000176470 -768.536099280471 -0.000000003378 -768.536099280763 -0.000000000292 -768.536099280859 -0.000000000096 -768.536099280847 0.000000000012 -768.536099281 13 7.646265916093e+02 -4.341411030957e+03 1.530525893776e+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= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764619 -9.999604 -9.928297 -9.927286 -9.926429 -9.922283 -9.920340 -9.917657 -9.916659 -9.916443 -9.916416 -9.909889 -9.909646 -9.909249 -9.909049 -9.908879 -9.907715 -9.905978 -9.899202 -0.961490 -0.812364 -0.789626 -0.752415 -0.742427 -0.700329 -0.690487 -0.672355 -0.662176 -0.641518 -0.609375 -0.572333 -0.559356 -0.548959 -0.515390 -0.495961 -0.480251 -0.464710 -0.444465 -0.438414 -0.432434 -0.422055 -0.402762 -0.392627 -0.385118 -0.384233 -0.379382 -0.374192 -0.370976 -0.359974 -0.358388 -0.352741 -0.346190 -0.341623 -0.329465 -0.328393 -0.309111 -0.304950 -0.296032 -0.286413 -0.279337 -0.253443 -0.238084 -0.206687 -0.204827 -0.194655 -0.080198 -0.068751 -0.064659 -0.030141 -0.010495 0.025417 0.077286 0.081426 0.081474 0.088390 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13254 0.85913 0.98060 0.85120 1.10818 1.30781 0.95189 0.23793 0.40639 0.34131 1.17433 0.81371 0.74729 0.45897 0.91508 0.90448 0.78366 -0.04152 0.00880 0.21342 1.17435 0.81379 0.75281 0.42167 0.89609 0.93431 0.77213 -0.07190 -0.22324 0.20338 1.17432 0.81374 0.74890 0.48428 0.91997 0.91552 0.77699 -0.11110 -0.18919 0.21377 1.17420 0.81413 0.72191 0.67086 0.86043 0.91325 0.93205 0.10876 0.16939 0.25065 1.17435 0.81375 0.74312 0.54286 0.89948 0.90473 0.78639 -0.13241 -0.07751 0.22425 1.17420 0.81414 0.72268 0.67060 0.88994 0.88349 0.93340 0.12186 0.16209 0.25891 1.17440 0.81385 0.75169 0.42206 0.91396 0.89420 0.75917 -0.08046 -0.26048 0.20248 1.17475 0.81380 0.79722 0.38104 0.87570 0.90645 0.63160 0.06030 0.06656 0.17000 1.17436 0.81391 0.74777 0.57036 0.91586 0.93338 0.77608 0.23768 0.26534 0.25690 1.17436 0.81374 0.74767 0.50747 0.90695 0.91266 0.77184 -0.10519 -0.14519 0.22028 1.17435 0.81394 0.74791 0.58005 0.94608 0.91808 0.76154 0.11046 0.12837 0.25604 1.17435 0.81380 0.75398 0.45530 0.92535 0.91383 0.76838 -0.08480 -0.35348 0.20835 1.17436 0.81393 0.74967 0.58047 0.93579 0.92965 0.75460 0.19072 0.14244 0.24756 1.17419 0.81421 0.72170 0.76284 0.93294 0.87841 0.92114 0.26885 0.19872 0.22760 1.17435 0.81393 0.75256 0.54911 0.91864 0.94965 0.75484 -0.00091 0.17136 0.25925 1.17437 0.81397 0.75184 0.56833 0.91618 0.94173 0.75785 0.08004 0.19740 0.25321 1.17440 0.81408 0.75269 0.53931 0.93113 0.92451 0.75341 0.09009 0.05817 0.24827 1.17440 0.81412 0.75310 0.54333 0.94215 0.91673 0.75251 0.13445 -0.02125 0.24347 0.50316 0.23532 0.50313 0.23518 0.50282 0.23727 0.50285 0.23740 0.51746 0.24191 0.51887 0.23412 0.51616 0.24541 0.50927 0.25470 0.51486 0.23834 0.50929 0.25482 0.52320 0.23115 0.51695 0.23993 0.51655 0.25697 0.51618 0.25202 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.176971 0.021784 0.326625 0.252778 -0.615626 0.120988 -0.631314 0.409126 0.122575 -0.691643 0.195404 -0.436825 0.424948 -0.519189 -0.900590 -0.342784 -0.454936 -0.286064 -0.253017 0.261520 0.261693 0.259917 0.259752 0.240628 0.247010 0.238430 0.236036 0.246800 0.235892 0.245652 0.243120 0.226488 0.231796 0.00000 1.17986707e+00 -5.81307130e-01 3.10666105e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9989 -1.4775 0.0008 3.3431 -123.1018 -96.0189 -114.4220 8.3179 0.0007 -0.0008 -11.9209 15.1620 -3.2411 8.3179 0.0007 -0.0008 214.4254 11.7722 -0.0524 13.6914 -49.4609 0.0130 -21.6814 3.7481 -0.0192 -0.0064 -6485.5875 -1560.2782 -143.7955 363.8443 0.2806 54.6586 -0.0058 0.1552 0.0208 -1180.7044 -1008.6447 -319.3471 -0.0490 0.0642 -6.7011 0 -768.5360993 8.054E-9 1.373E-4 -8.8629101,11.2726098,-2.4096997,6.1841502,0.0005355,-0.0006006 C01 [X(C18H14O1)] 1.1798671 -0.5813071 0.0003107 @ -0.000249196 0.000092334 0.000159340 0.000007667 0.000199841 -0.000018608 -0.000246821 -0.000036031 -0.000027373 -0.000131680 -0.000053066 0.000007983 -0.000101635 0.000009385 0.000162671 -0.000024666 -0.000158343 0.000025714 -0.000020328 0.000044312 0.000165717 0.000140734 -0.000193505 0.000003846 0.000004686 0.000029969 -0.000485445 -0.000155966 -0.000155194 -0.000005295 0.000053740 -0.000030755 0.000002576 -0.000180222 0.000286152 -0.000004301 0.000029238 0.000037907 -0.000007672 0.000143124 0.000281965 0.000002658 0.000211033 -0.000017296 0.000019564 -0.000163955 -0.000368053 -0.000009607 -0.000083499 0.000382813 0.000000043 0.000198291 -0.000305327 0.000002390 0.000364085 0.000160661 0.000002818 0.000014522 0.000124462 0.000069674 -0.000036788 0.000075107 -0.000055961 -0.000082316 -0.000058412 -0.000061293 -0.000077988 -0.000132840 0.000075142 0.000007583 -0.000076511 0.000005011 -0.000039621 0.000034772 -0.000000477 0.000099114 0.000104399 -0.000002884 0.000217486 0.000016186 0.000007784 -0.000158712 -0.000191736 0.000000250 0.000171925 -0.000011893 -0.000014574 -0.000118359 -0.000185821 -0.000016980 -0.000007341 0.000108805 -0.000000530 0.000056732 -0.000067823 0.000000100 0.000159132 0.000053537 -0.000002282 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,12,10,7,5,8,13,3,9,11,4,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3C3CC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s5s7;s3s8;s6;s4;s11;s12s13;s8;s11;s13;s16;s17s18;s5;s5;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000181722 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:15,19,18,17,16,14,12,10,7,5,8,13,3,9,11,4,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3C3CC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s5s7;s3s8;s6;s4;s11;s12s13;s8;s11;s13;s16;s17s18;s5;s5;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8077.inp" -scrdir="/scratch/" chk=000181722-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000181722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000485 0.000139 0.006486 0.001663 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.992767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.7224355680 218 512 218 65 65 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 0 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,12,10,7,5,8,13,3,9,11,4,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3C3CC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s5s7;s3s8;s6;s4;s11;s12s13;s8;s11;s13;s16;s17s18;s5;s5;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624532 0.000000 3.618965 1.401476 0.000000 4.990533 1.424929 2.458364 0.000000 2.486621 1.516459 2.409830 2.642234 0.000000 6.103034 2.503595 2.886769 1.456631 3.949933 0.000000 2.487418 2.416750 1.513609 3.765833 2.517825 4.390889 0.000000 6.064812 2.848773 2.470686 2.485095 4.354179 1.454785 3.913248 0.000000 1.251395 2.409554 2.402876 3.809022 1.544370 4.863151 1.543113 4.824470 0.000000 4.977487 2.427249 1.410709 2.823663 3.737799 2.480652 2.636717 1.412249 3.791888 0.000000 7.450639 3.827008 4.364942 2.507280 5.149417 1.481141 5.863327 2.611495 6.232905 3.875455 0.000000 5.526456 2.462802 3.757891 1.443946 3.040409 2.525432 4.869205 3.824058 4.505458 4.266740 2.879524 0.000000 7.769256 4.281190 5.175815 2.857450 5.314858 2.531231 6.587474 3.902797 6.633819 5.006672 1.451794 2.445687 0.000000 6.900818 3.732819 4.913137 2.457545 4.415330 2.911023 6.148149 4.361669 5.875070 5.145230 2.512771 1.375298 1.440927 0.000000 7.419509 4.364345 3.803570 3.933391 5.859900 2.650161 5.104465 1.523265 6.205083 2.469382 3.206534 5.169306 4.653359 5.454287 0.000000 8.690755 5.083096 5.369460 3.863863 6.485361 2.587742 6.881745 3.153335 7.450312 4.560304 1.434882 4.308605 2.442569 3.780443 3.035178 0.000000 9.167272 5.708320 6.587484 4.285497 6.697045 3.848393 8.012350 5.113592 8.048880 6.323420 2.505993 3.730134 1.428745 2.466048 5.593933 2.806307 0.000000 9.934048 6.309560 6.719956 4.992652 7.634248 3.871019 8.233414 4.555032 8.709028 5.959978 2.489286 5.126820 2.821286 4.261371 4.338612 1.402479 2.421106 0.000000 10.161689 6.588718 7.260529 5.179101 7.740292 4.384025 8.748184 5.392576 8.987858 6.737352 2.903941 4.908063 2.464845 3.759744 5.486416 2.454004 1.396857 1.419302 0.000000 2.818504 2.212888 3.184938 3.043921 1.108094 4.401143 3.270560 4.951412 2.178608 4.445562 5.462674 3.115477 5.451177 4.422657 6.451739 6.830887 6.770415 7.898415 7.886198 0.000000 2.817285 2.212984 3.184531 3.044377 1.108127 4.401412 3.269712 4.951256 2.178867 4.445137 5.463345 3.116469 5.452163 4.423759 6.451458 6.831628 6.771564 7.899360 7.887309 1.771399 0.000000 2.825253 3.188629 2.206953 4.470292 3.271184 4.980586 1.107526 4.360199 2.181822 3.039279 6.442938 5.592811 7.229951 6.844916 5.401058 7.381305 8.640299 8.745307 9.322756 4.157896 3.760616 0.000000 2.826465 3.189088 2.206860 4.470732 3.272059 4.980711 1.107492 4.360033 2.181572 3.038899 6.442946 5.593443 7.230174 6.845428 5.400736 7.380971 8.640430 8.744971 9.322644 3.762883 4.157914 1.771152 0.000000 5.385433 3.417936 2.169888 3.919803 4.579400 3.467051 2.903839 2.161667 4.314016 1.096142 4.766089 5.362767 5.994493 6.221468 2.601008 5.233123 7.258720 6.629501 7.544256 5.303196 5.302539 3.057887 3.057217 0.000000 5.021459 2.656518 4.056047 2.188307 2.631741 3.502481 4.879835 4.673027 4.175566 4.859818 3.974129 1.094733 3.442760 2.146584 6.099818 5.403186 4.611339 6.190791 5.873086 2.513463 2.514661 5.614594 5.615426 5.934631 0.000000 7.494187 4.616450 5.880874 3.457620 5.050503 4.006940 7.023186 5.457652 6.572143 6.210576 3.493593 2.154493 2.187925 1.096051 6.531092 4.630199 2.662301 4.857437 4.057594 4.917947 4.919219 7.727674 7.728269 7.294125 2.490337 0.000000 8.061740 4.928827 4.483456 4.354963 6.420345 3.014765 5.798641 2.197704 6.845693 3.219603 3.250833 5.467958 4.658315 5.591787 1.105558 2.817496 5.444421 3.986899 5.193017 7.087222 6.859517 5.968080 6.227907 3.366868 6.442030 6.628910 0.000000 7.408992 4.768879 3.900359 4.638103 6.185389 3.528004 4.968304 2.159111 6.259345 2.490188 4.274399 5.979515 5.709802 6.414749 1.102690 4.126338 6.690882 5.398767 6.580067 6.833009 6.832704 5.131968 5.131216 2.135955 6.826037 7.504725 1.774492 0.000000 8.062558 4.929040 4.483914 4.354823 6.420700 3.014293 5.799362 2.197720 6.845957 3.220119 3.249492 5.467637 4.657139 5.591078 1.105573 2.815093 5.442898 3.984501 5.191041 6.860218 7.087302 6.228976 5.968825 3.367719 6.441890 6.628168 1.790393 1.774546 0.000000 8.812157 5.305346 5.305338 4.282191 6.788158 2.852363 6.782076 2.879070 7.560763 4.262709 2.195461 5.007721 3.444447 4.691533 2.267191 1.084523 3.889260 2.124199 3.411466 7.217817 7.218436 7.202654 7.202059 4.734815 6.090953 5.613976 1.980699 3.291225 1.977329 0.000000 9.550601 6.264907 7.287299 4.878533 7.064211 4.704320 8.644343 6.051479 8.504152 7.180422 3.484873 4.024262 2.173821 2.651704 6.641740 3.902557 1.096449 3.423593 2.167835 7.033586 7.034859 9.298846 9.299107 8.163584 4.713661 2.375430 6.507469 7.731626 6.506088 4.985699 0.000000 10.848256 7.234197 7.512139 5.970955 8.609531 4.746425 9.020540 5.202091 9.609574 6.611961 3.469274 6.198812 3.916824 5.356988 4.678113 2.160483 3.416752 1.095616 2.183323 8.903097 8.904044 9.485192 9.484675 7.153258 7.270793 5.934736 4.220594 5.650781 4.217917 2.425502 4.335361 0.000000 11.211313 7.659041 8.354158 6.242425 8.770970 5.478858 9.839455 6.467735 10.050357 7.823419 3.998776 5.870926 3.459875 4.637467 6.473546 3.445775 2.172121 2.189668 1.094860 8.878475 8.879678 10.412353 10.412211 8.611480 6.781063 4.744157 6.122060 7.553519 6.120020 4.306840 2.511612 2.523239 0.000000 C18H14O 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 0 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,12,10,7,5,8,13,3,9,11,4,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3C3CC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s5s7;s3s8;s6;s4;s11;s12s13;s8;s11;s13;s16;s17s18;s5;s5;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8955244 0.2320868 0.1849629 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= 9143 LenP2D= 30376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.71D-04 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= 210 210 210 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -768.249690707130 -768.283550511698 -0.033859804568 -768.435040758430 -0.151490246732 -768.001031833635 0.434008924795 -768.504577861560 -0.503546027925 -768.534726488746 -0.030148627186 -768.535986337357 -0.001259848611 -768.536038312776 -0.000051975419 -768.536050859677 -0.000012546901 -768.536115886277 -0.000065026599 -768.536115475486 0.000000410791 -768.536116204694 -0.000000729209 -768.536116234272 -0.000000029578 -768.536116270208 -0.000000035935 -768.536116271323 -0.000000001115 -768.536116271391 -0.000000000068 -768.536116271415 -0.000000000024 -768.536116271 17 7.646264797268e+02 -4.341410812821e+03 1.530525781255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185714. 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= 9.95D-15 1.00D-09 XBig12= 9.27D+02 1.76D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 1.62D+02 2.41D+00. 99 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.03D+00 9.29D-02. 99 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 5.30D-04 2.72D-03. 74 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 8.69D-08 2.19D-05. 17 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.35D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 5.16D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.596 -9.013 210.565 -0.005 -0.012 86.405 642.355 -23.479 455.465 -0.031 -0.053 140.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2414S 2017-09-19T07:05:04.000+02:00 -18.76462 -9.99961 -9.92830 -9.92729 -9.92643 -9.92229 -9.92034 -9.91766 -9.91666 -9.91644 -9.91642 -9.90989 -9.90965 -9.90925 -9.90905 -9.90888 -9.90772 -9.90598 -9.89920 -0.96149 -0.81236 -0.78963 -0.75242 -0.74243 -0.70033 -0.69049 -0.67236 -0.66218 -0.64152 -0.60938 -0.57233 -0.55936 -0.54896 -0.51539 -0.49596 -0.48025 -0.46471 -0.44447 -0.43841 -0.43243 -0.42206 -0.40276 -0.39263 -0.38512 -0.38423 -0.37938 -0.37419 -0.37098 -0.35997 -0.35839 -0.35274 -0.34619 -0.34162 -0.32946 -0.32839 -0.30911 -0.30495 -0.29603 -0.28641 -0.27934 -0.25344 -0.23808 -0.20669 -0.20483 -0.19466 -0.08020 -0.06875 -0.06466 -0.03014 -0.01050 0.02542 0.07729 0.08142 0.08147 0.08839 0.09802 0.10507 0.11571 0.12054 0.12784 0.13063 0.13072 0.14030 0.14123 0.14699 0.16645 0.17631 0.17862 0.18514 0.18885 0.19499 0.19613 0.20753 0.20884 0.21335 0.21926 0.22468 0.23466 0.23817 0.24806 0.25889 0.26276 0.26351 0.27142 0.28407 0.29387 0.29698 0.29887 0.31465 0.31870 0.32740 0.32845 0.33612 0.33866 0.34399 0.34895 0.35414 0.36240 0.36879 0.36962 0.37820 0.38233 0.38564 0.39081 0.39177 0.39679 0.40855 0.41108 0.41678 0.42579 0.43871 0.44046 0.45107 0.45501 0.46780 0.47454 0.47711 0.48811 0.49250 0.51712 0.51759 0.53082 0.53321 0.54914 0.56603 0.57438 0.57843 0.58235 0.59650 0.61291 0.62089 0.63459 0.64501 0.65596 0.66999 0.69687 0.72076 0.73860 0.75498 0.76763 0.77249 0.81481 0.81998 0.85015 0.85621 0.87290 0.89943 0.91938 0.92715 0.94720 0.96642 0.97311 0.98528 0.99579 1.00327 1.02445 1.03821 1.06270 1.07360 1.10385 1.10529 1.11422 1.12007 1.15346 1.16999 1.18493 1.21394 1.22671 1.23925 1.27010 1.27426 1.30841 1.35295 1.38917 1.40795 1.43775 1.46511 1.49556 1.67667 22.26670 22.45638 22.46564 22.51559 22.56712 22.59544 22.60792 22.61437 22.64141 22.65513 22.66790 22.69135 22.71633 22.75059 22.75900 22.78455 22.79302 22.83769 41.53675 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.176971 0.021663 0.326695 0.252788 -0.615575 0.121045 -0.631305 0.409148 0.122552 -0.691686 0.195347 -0.436799 0.424907 -0.519188 -0.900603 -0.342777 -0.454934 -0.286069 -0.253015 0.261523 0.261696 0.259919 0.259754 0.240638 0.247008 0.238434 0.236043 0.246799 0.235899 0.245658 0.243120 0.226490 0.231794 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 C C C C C C C C C C C C C C C C C C -0.176971 0.021663 0.326695 0.252788 -0.092355 0.121045 -0.111632 0.409148 0.122552 -0.451048 0.195347 -0.189791 0.424907 -0.280754 -0.181862 -0.097119 -0.211814 -0.059579 -0.021221 0.00000 1.19047913e+00 5.59227676e-01 -3.11373182e-04 3.25596324e+02 -9.01341465e+00 2.10564837e+02 -4.63678225e-03 -1.21996256e-02 8.64053503e+01 -13.6291 -7.8900 -5.7471 -4.7040 -0.0008 0.0005 0.0005 50.5014 76.8384 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 -13.5934 50.4988 76.8156 126.1839 160.7423 176.5344 216.1210 266.6950 268.6624 313.2117 329.5132 355.9181 359.7254 416.0019 425.5378 456.5971 469.3647 492.7989 494.7228 519.3554 546.2321 561.2341 599.0526 604.3035 618.7323 663.7632 683.5471 731.5159 758.5425 758.7106 789.5726 812.3946 822.7694 832.7154 859.0610 867.2281 883.1987 889.5888 955.7652 969.7188 979.2582 983.8512 984.2581 993.4541 1038.6394 1048.1200 1053.1868 1096.8284 1107.7405 1132.5814 1148.6792 1161.5777 1180.9535 1185.7446 1214.8224 1229.1386 1236.0654 1252.6429 1276.3106 1297.5448 1314.4290 1366.2004 1381.2070 1395.8841 1403.2858 1415.0096 1417.4026 1423.3076 1439.1270 1460.6234 1488.9585 1497.9014 1505.9757 1543.3649 1586.7838 1605.2297 1622.9344 1638.1891 1671.3293 2974.8346 2979.7423 2987.9473 3025.8386 3034.2104 3056.9988 3079.2516 3122.2286 3125.6148 3126.1954 3135.4942 3153.5315 3161.6441 3262.8949 3.4338 5.9270 3.4830 2.8504 6.5173 2.9319 3.7308 3.0686 6.3272 3.5316 1.8006 1.7562 5.2674 2.5403 5.9242 2.3769 4.9256 2.9353 5.3917 3.1342 6.7237 4.6132 2.9126 5.3713 3.0280 5.5799 5.5829 2.6540 1.3044 5.4083 3.7077 2.1182 1.4484 4.5009 1.7689 4.8924 1.8497 1.6790 1.3796 2.0899 4.9295 2.6791 1.3733 1.3834 1.9873 1.5814 2.3547 3.1870 1.2136 3.7682 1.8930 1.2461 1.1693 1.3553 1.5751 1.6493 1.8907 1.8508 1.7226 2.6204 3.2154 4.1470 4.3589 6.1364 1.2583 1.5126 1.2173 1.3038 3.3290 2.5159 1.0484 1.1440 3.7843 4.1711 8.4009 6.3605 6.3151 7.1216 12.4336 1.0379 1.0604 1.0611 1.0988 1.0988 1.0985 1.0971 1.0872 1.0912 1.0865 1.0908 1.0978 1.0995 1.0889 0.0004 0.0089 0.0121 0.0267 0.0992 0.0538 0.1027 0.1286 0.2691 0.2041 0.1152 0.1311 0.4016 0.2590 0.6321 0.2920 0.6393 0.4200 0.7775 0.4981 1.1820 0.8561 0.6158 1.1557 0.6830 1.4485 1.5369 0.8368 0.4422 1.8343 1.3619 0.8237 0.5777 1.8388 0.7691 2.1679 0.8501 0.7829 0.7425 1.1579 2.7851 1.5279 0.7838 0.8044 1.2631 1.0236 1.5388 2.2590 0.8774 2.8479 1.4716 0.9906 0.9608 1.1227 1.3696 1.4681 1.7020 1.7111 1.6533 2.5993 3.2731 4.5605 4.8994 7.0447 1.4599 1.7844 1.4409 1.5562 4.0622 3.1624 1.3695 1.5123 5.0567 5.8538 12.4627 9.6564 9.8001 11.2605 20.4631 5.4116 5.5474 5.5816 5.9271 5.9602 6.0486 6.1288 6.2442 6.2812 6.2560 6.3184 6.4322 6.4753 6.8302 0.0613 3.5939 2.8361 4.9946 0.0692 7.5132 2.3423 2.1054 0.5850 0.4709 0.3536 6.2441 2.7757 1.8410 0.2342 0.0121 3.0898 2.7583 1.1444 0.4050 0.9667 9.4210 0.6885 2.1853 6.6757 0.2245 7.3620 8.0945 51.7118 1.4914 3.2130 4.8178 36.9247 0.9076 6.5527 2.0544 0.6168 28.5308 3.3045 3.8280 0.3296 6.9038 0.9441 1.3319 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