Gaussian 16 GINC-GECKO GMALLOCI flumequine opt 6-31G** ES64L-G16RevA.03 14-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 249.15310319999986 -1 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30/rA:30nF0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.256,3.0859,-.2159;1.7336,2.397,-.149;3.9855,1.2594,.5925;4.2703,-.7833,-.3957;.1203,-1.3372,.1508;-.4536,-2.6948,.1368;-1.8028,-2.7296,.8591;-2.7894,-1.7382,.2572;-.7567,-.2302,.0719;-2.1583,-.3787,.1174;-.2294,1.0756,-.0403;-.5389,-3.214,-1.3017;1.4872,-1.1208,.1348;-2.9913,.7456,.0061;2.0951,.0676,.0455;1.2433,1.2786,-.0565;-1.0681,2.1918,-.1361;-2.4485,2.0219,-.1186;3.5579,.1034,.0416;.2306,-3.3337,.6951;-2.2211,-3.7205,.6821;-1.6151,-2.3913,1.8781;-3.0021,-2.0826,-.7548;-3.6005,-1.6268,.9768;-.5385,-4.304,-1.2952;-1.4579,-2.8537,-1.7641;.319,-2.8537,-1.8695;2.1569,-1.9784,.1995;-4.0747,.6259,.0167;-.6464,3.193,-.2243; g16 Output=mol.log NProcShared=12 Mem=4Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 flumequine opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 17 17 18 16 19 19 6 9 13 7 12 20 8 21 22 10 23 24 10 11 14 16 17 25 26 27 15 28 18 29 16 19 18 30 1.3393 1.2247 1.3501 1.2186 1.474 1.4145 1.384 1.5308 1.5317 1.09 1.5227 1.09 1.09 1.5053 1.09 1.09 1.4102 1.4127 1.4037 1.4867 1.3995 1.09 1.09 1.09 1.3378 1.09 1.3925 1.09 1.4841 1.4632 1.3909 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 5 7 7 12 6 6 6 8 8 21 7 7 7 10 10 23 5 5 10 8 8 9 9 9 16 6 6 6 25 25 26 5 5 15 10 10 18 13 13 16 2 2 11 11 11 18 1 1 14 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 13 13 7 12 20 12 20 20 8 21 22 21 22 22 10 23 24 23 24 24 10 11 11 9 14 14 16 17 17 25 26 27 26 27 27 15 28 28 18 29 29 16 19 19 11 15 15 18 30 30 14 17 17 4 15 15 118.6125 121.9 119.2965 111.0772 110.0479 106.8941 112.7276 107.3539 108.4997 111.701 106.3972 106.3969 106.2038 106.204 120.0002 110.6757 106.7242 106.7241 106.3171 106.3172 119.9999 122.1423 119.7617 118.0916 120.9833 118.8117 120.1936 119.7893 121.2637 118.947 109.4712 109.4714 109.4711 109.4713 109.4709 109.4714 126.0459 118.8859 115.0681 120.6568 120.073 119.2702 117.9456 118.4351 123.6169 121.4735 121.3726 117.1539 119.7674 120.4184 119.8142 119.9762 120.0281 119.9951 125.7549 109.6633 124.5818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 13 13 13 6 6 13 13 6 6 9 9 5 5 5 12 12 12 20 20 20 5 5 5 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 5 5 11 11 5 5 10 10 8 8 9 9 9 9 17 17 9 9 16 16 5 5 28 28 10 10 29 29 13 13 19 19 13 13 16 16 11 11 30 30 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 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 6 6 6 6 6 6 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 18 7 12 20 7 12 20 10 11 10 11 15 28 15 28 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 10 23 24 10 23 24 10 23 24 9 14 9 14 9 14 8 14 8 14 16 17 16 17 18 29 18 29 2 15 2 15 18 30 18 30 16 19 16 19 1 17 1 17 2 11 2 11 3 4 3 4 1 14 1 14 -34.5624 90.9868 -151.3787 150.4973 -83.9535 33.6811 6.5693 -174.2105 -178.3559 0.8643 174.6944 -5.3055 -0.2123 179.7879 56.6492 172.1282 -58.83 -67.3895 48.0895 177.1313 173.1834 -71.3376 57.7042 155.5975 -84.4023 35.5979 -79.7983 40.202 160.2022 38.9627 158.9629 -81.0369 -49.512 65.7622 -164.7863 -165.1094 -49.8352 79.6163 66.0853 -178.6405 -49.189 21.8576 -159.3678 -93.671 85.1037 137.386 -43.8394 0.1612 -178.5966 -179.0714 2.1708 -0.809 179.2512 178.4425 -1.4973 179.6961 -0.304 -1.5193 178.4806 -179.8053 0.1406 0.136 -179.9182 0.132 -179.8684 -179.8084 0.1913 -0.4661 -179.933 179.5337 0.0669 -179.6042 0.1111 0.3959 -179.8888 -179.5713 0.4828 -0.1343 179.9198 -149.9902 29.994 30.5754 -149.4404 -179.7049 0.5799 0.2955 -179.4198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00233 0.00312 0.00674 0.01051 0.01408 0.01424 0.01500 0.01664 0.01744 0.01925 0.02111 0.02131 0.02165 0.02204 0.02375 0.02432 0.03290 0.03549 0.04283 0.04384 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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 2.56467 2.35188 2.37390 2.39133 2.80727 2.63338 2.56731 2.89537 2.89938 2.06686 2.89318 2.06683 2.07061 2.85713 2.07439 2.06815 2.68317 2.67348 2.62431 2.81979 2.65589 2.06795 2.06654 2.06663 2.59339 2.04956 2.63899 2.05121 2.74985 2.91593 2.59955 2.04714 2.11671 2.07737 2.08697 1.90771 1.93254 1.84350 1.98568 1.89364 1.89491 1.94237 1.90196 1.89896 1.93118 1.91459 1.87320 1.93842 1.91925 1.92569 1.91311 1.91453 1.85085 2.11132 2.06641 2.10539 2.10299 2.11027 2.06991 2.13662 2.08141 2.06513 1.91794 1.95081 1.92965 1.89111 1.88835 1.88434 2.20481 2.02314 2.05524 2.09672 2.10264 2.08380 2.06778 2.02329 2.19208 2.08044 2.20150 2.00117 2.08168 2.07382 2.12767 2.06374 2.08824 2.13117 2.21585 2.05436 2.01254 -0.60750 1.59335 -2.64173 2.60475 -1.47758 0.57053 0.11722 -3.03713 -3.09542 0.03341 3.06983 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2.10298 2.11027 2.06991 2.13662 2.08141 2.06513 1.91794 1.95081 1.92965 1.89111 1.88835 1.88434 2.20481 2.02314 2.05524 2.09672 2.10264 2.08380 2.06778 2.02329 2.19208 2.08044 2.20150 2.00117 2.08168 2.07382 2.12767 2.06374 2.08824 2.13117 2.21585 2.05436 2.01254 -0.60750 1.59336 -2.64172 2.60476 -1.47757 0.57053 0.11721 -3.03714 -3.09542 0.03341 3.06984 -0.07134 -0.00232 3.13968 0.98640 3.12074 -1.12518 -1.18365 0.95069 2.98796 2.98856 -1.16029 0.87697 3.10863 -1.07430 1.02535 -1.01794 1.08231 -3.10123 1.09233 -3.09060 -0.99095 -0.88807 1.23263 -3.01494 -3.00543 -0.88472 1.15088 1.21432 -2.94816 -0.91255 0.39585 -2.73819 -1.72845 1.42070 2.52921 -0.60482 -0.00095 3.13325 -3.12951 0.00470 -0.00566 -3.14111 3.12322 -0.01223 3.14058 0.00556 0.00641 -3.12861 3.08000 -0.04896 -0.06768 3.08654 0.00855 -3.13678 -3.12715 0.01070 -0.05660 3.07648 3.08458 -0.06553 3.13929 -0.01028 -0.00880 3.12481 -3.05120 0.07674 0.09982 -3.05543 -2.82166 0.29026 0.31072 -2.86055 3.13609 0.00258 -0.00165 -3.13515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000058 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.925169e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 17 17 18 16 19 19 6 9 13 7 12 20 8 21 22 10 23 24 10 11 14 16 17 25 26 27 15 28 18 29 16 19 18 30 1.3572 1.2446 1.2562 1.2654 1.4855 1.3935 1.3586 1.5322 1.5343 1.0937 1.531 1.0937 1.0957 1.5119 1.0977 1.0944 1.4199 1.4147 1.3887 1.4922 1.4054 1.0943 1.0936 1.0936 1.3724 1.0846 1.3965 1.0855 1.4552 1.543 1.3756 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 5 5 5 7 7 12 6 6 6 8 8 21 7 7 7 10 10 23 5 5 10 8 8 9 9 9 16 6 6 6 25 25 26 5 5 15 10 10 18 13 13 16 2 2 11 11 11 18 1 1 14 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 13 13 7 12 20 12 20 20 8 21 22 21 22 22 10 23 24 23 24 24 10 11 11 9 14 14 16 17 17 25 26 27 26 27 27 15 28 28 18 29 29 16 19 19 11 15 15 18 30 30 14 17 17 4 15 15 121.2784 119.0244 119.5743 109.3036 110.7263 105.6246 113.7714 108.4975 108.5701 111.2894 108.9741 108.8022 110.6484 109.6979 107.3263 111.0631 109.9651 110.334 109.6131 109.6945 106.046 120.9697 118.3963 120.6299 120.4922 120.9095 118.5969 122.4195 119.2563 118.3233 109.8898 111.7731 110.5606 108.3524 108.1946 107.9647 126.3261 115.9172 117.7566 120.1335 120.4726 119.3929 118.475 115.926 125.5969 119.2003 126.1365 114.6587 119.2715 118.8214 121.9067 118.2438 119.6475 122.1071 126.9587 117.7062 115.3098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 13 13 13 6 6 13 13 6 6 9 9 5 5 5 12 12 12 20 20 20 5 5 5 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 5 5 11 11 5 5 10 10 8 8 9 9 9 9 17 17 9 9 16 16 5 5 28 28 10 10 29 29 13 13 19 19 13 13 16 16 11 11 30 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 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 6 6 6 6 6 6 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 7 12 20 7 12 20 10 11 10 11 15 28 15 28 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 10 23 24 10 23 24 10 23 24 9 14 9 14 9 14 8 14 8 14 16 17 16 17 18 29 18 29 2 15 2 15 18 30 18 30 16 19 16 19 1 17 1 17 2 11 2 11 3 4 3 4 1 14 1 -34.8073 91.2923 -151.3599 149.2413 -84.6591 32.6888 6.716 -174.0149 -177.3545 1.9145 175.8885 -4.0881 -0.1331 179.8903 56.5169 178.8053 -64.4679 -67.8177 54.4707 171.1976 171.2318 -66.4798 50.2471 178.1115 -61.5529 58.748 -58.3238 62.0119 -177.6872 62.5861 -177.0782 -56.7773 -50.8827 70.6248 -172.7435 -172.1983 -50.6909 65.9409 69.5757 -168.9168 -52.2851 22.6801 -156.8866 -99.0331 81.4001 144.9131 -34.6537 -0.0547 179.522 -179.3074 0.2693 -0.3241 -179.9724 178.9475 -0.7007 179.9421 0.3185 0.3673 -179.2563 176.4707 -2.8056 -3.8779 176.8458 0.4901 -179.724 -179.1727 0.6133 -3.2428 176.269 176.7334 -3.7547 179.868 -0.5893 -0.5043 179.0383 -174.8208 4.397 5.7191 -175.0631 -161.6702 16.6295 17.8021 -163.8983 179.6845 0.1481 -0.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.15310319999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30/rA:30nF0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.256,3.0859,-.2159;1.7336,2.397,-.149;3.9855,1.2594,.5925;4.2703,-.7833,-.3957;.1203,-1.3372,.1508;-.4536,-2.6948,.1368;-1.8028,-2.7296,.8591;-2.7894,-1.7382,.2572;-.7567,-.2302,.0719;-2.1583,-.3787,.1174;-.2294,1.0756,-.0403;-.5389,-3.214,-1.3017;1.4872,-1.1208,.1348;-2.9913,.7456,.0061;2.0951,.0676,.0455;1.2433,1.2786,-.0565;-1.0681,2.1918,-.1361;-2.4485,2.0219,-.1186;3.5579,.1034,.0416;.2306,-3.3337,.6951;-2.2211,-3.7205,.6821;-1.6151,-2.3913,1.8781;-3.0021,-2.0826,-.7548;-3.6005,-1.6268,.9768;-.5385,-4.304,-1.2952;-1.4579,-2.8537,-1.7641;.319,-2.8537,-1.8695;2.1569,-1.9784,.1995;-4.0747,.6259,.0167;-.6464,3.193,-.2243; 0.000000 5.037377 0.000000 7.511920 2.629641 0.000000 8.464528 4.075539 2.286979 0.000000 5.576530 4.078832 4.677307 4.222318 0.000000 6.433843 5.549050 5.962296 5.123731 1.473986 0.000000 6.089947 6.309074 7.034743 6.499627 2.477656 1.530774 0.000000 4.869649 6.141857 7.416017 7.153843 2.939128 2.526963 1.522674 0.000000 4.162433 3.626647 4.997839 5.078907 1.414498 2.484016 2.821526 2.537769 0.000000 3.649587 4.787731 6.376156 6.461724 2.472217 2.875882 2.490628 1.505348 1.410179 0.000000 3.637643 2.368815 4.266099 4.881508 2.445488 3.781210 4.214743 3.815701 1.412709 2.420850 0.000000 6.946246 6.162491 6.638486 5.464206 2.463063 1.531707 2.549734 3.110129 3.292002 3.560229 4.481918 0.000000 6.349588 3.537820 3.480854 2.853241 1.384016 2.498837 3.733222 4.322670 2.414997 3.720307 2.793125 3.248092 0.000000 2.365661 5.007580 7.020227 7.431676 3.747139 4.277073 3.770564 2.504611 2.439252 1.403683 2.781932 4.837669 4.853553 0.000000 6.149206 2.365294 2.300697 2.377011 2.425775 3.759662 4.866199 5.211916 2.867428 4.277355 2.535099 4.418348 1.337838 5.131540 0.000000 4.851334 1.224651 2.818019 3.678208 2.854210 4.324898 5.116905 5.046004 2.508578 3.787845 1.486713 4.991013 2.419339 4.268471 1.484078 0.000000 2.364887 2.809234 5.190289 6.116954 3.734762 4.932641 5.074484 4.308417 2.450779 2.803617 1.399463 5.555299 4.192405 2.410480 3.814582 2.486532 0.000000 1.339261 4.198998 6.517931 7.286165 4.237318 5.127584 4.893831 3.794178 2.823195 2.429566 2.413715 5.697451 5.042867 1.392524 4.948790 3.766396 1.390926 0.000000 7.442503 2.936835 1.350062 1.218598 3.728853 4.891944 6.118112 6.612578 4.327584 5.736995 3.910949 5.439979 2.407312 6.580707 1.463243 2.597709 5.078668 6.307388 0.000000 7.361936 5.984358 5.933486 4.900341 2.072325 1.090001 2.127613 3.443557 3.315879 3.843555 4.493835 2.143300 2.605743 5.243708 3.932832 4.781619 5.736636 6.043390 4.828200 0.000000 6.942924 7.331699 7.957946 7.206029 3.382958 2.115045 1.090002 2.105456 3.833903 3.389735 5.243189 2.649886 4.561719 4.582143 5.777913 6.126850 6.078967 5.802389 6.959095 2.482080 0.000000 6.089111 6.184723 6.807868 6.511051 2.665778 2.115042 1.090002 2.105459 2.944428 2.728700 4.197607 3.456348 3.778568 3.903664 4.813547 5.037991 5.035983 4.915062 6.029610 2.386301 1.887941 0.000000 5.202719 6.546846 7.862032 7.396330 3.335491 2.768559 2.112310 1.089999 3.026042 2.091927 4.262973 2.765271 4.676621 2.928799 5.589800 5.459779 4.732218 4.190257 6.960400 3.757467 2.314646 2.991950 0.000000 4.873439 6.775752 8.125588 8.033976 3.822369 3.427722 2.112307 1.089999 3.294913 2.091929 4.438650 4.133301 5.181671 2.634668 6.014826 5.742066 4.715194 3.979919 7.423669 4.203656 2.524517 2.310595 1.887932 0.000000 7.947323 7.167940 7.414933 6.027348 3.365516 2.155752 2.952637 3.749620 4.302584 4.475148 5.532647 1.090000 4.034973 5.762620 5.276747 5.989524 6.619601 6.711869 6.163812 2.343982 2.661089 3.858410 3.360957 4.658873 0.000000 6.396069 6.353296 7.218156 6.242686 2.908160 2.155751 2.648703 2.665173 3.278044 3.186937 4.463230 1.089996 3.909265 4.294229 4.942924 5.223841 5.316005 5.240328 6.096161 3.021443 2.705155 3.674846 1.999532 3.689018 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0.135780 0.127694 0.123855 0.122925 0.121777 0.130730 0.114569 0.109048 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -22.4594 -10.3926 -0.0247 24.7474 -193.0003 -119.6474 -108.1252 -2.4224 -3.5293 -0.7323 -52.7427 20.6103 32.1325 -2.4224 -3.5293 -0.7323 -385.3773 -48.1129 2.9812 -43.7466 -42.0751 -10.1926 1.1265 8.4043 4.4288 -5.4350 -5146.5483 -2387.7476 -257.9685 -28.3005 -86.4511 -33.2106 -2.7174 -1.8640 -11.8099 -1217.3906 -649.9481 -437.5741 -32.5583 -2.6676 -12.4290 0 -920.566032 4.472E-9 6.448E-6 -39.2129108,15.3232213,23.8896896,-1.8009896,-2.6239255,-0.5444829 C01 [X(C14H11F1N1O3)] -8.8996943 -4.1872138 -0.0299148 -0.000006217 -0.000005005 -0.000020106 -0.000004894 0.000002766 -0.000002032 -0.000004945 0.000008818 0.000009937 0.000001014 0.000007670 0.000016133 0.000000494 0.000001422 0.000003534 0.000003162 0.000000469 0.000005770 0.000000281 0.000000442 0.000001451 0.000001110 -0.000003062 -0.000004523 -0.000001327 -0.000000098 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30/rA:30nF0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2844,3.0849,-.1301;1.6647,2.5064,-.283;4.1883,1.1918,.4194;4.1317,-1.0109,-.0662;.0883,-1.2781,.114;-.4207,-2.6737,.1036;-1.755,-2.7318,.8543;-2.7742,-1.7606,.2526;-.7806,-.1906,.0492;-2.1871,-.3743,.1133;-.2276,1.1065,-.0664;-.4938,-3.2143,-1.3304;1.4301,-1.0658,.1045;-3.007,.745,.0543;2.0601,.1514,.0327;1.2442,1.3473,-.1139;-1.0874,2.2163,-.1326;-2.4474,2.0181,-.0733;3.5999,.1207,.1287;.3162,-3.2602,.6598;-2.1352,-3.7569,.825;-1.5799,-2.4787,1.9059;-3.1016,-2.1226,-.7306;-3.6736,-1.7194,.8747;-.838,-4.253,-1.3196;-1.1806,-2.6304,-1.9495;.4924,-3.1862,-1.8022;2.0509,-1.9534,.1591;-4.0859,.6408,.1127;-.6565,3.2059,-.2257; Gaussian 16 GINC-GECKO GMALLOCI flumequine opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 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 0 249.15310319999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30/rA:30nF0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2844,3.0849,-.1301;1.6647,2.5064,-.2829;4.1883,1.1918,.4194;4.1317,-1.0109,-.0662;.0883,-1.2781,.114;-.4207,-2.6737,.1036;-1.755,-2.7318,.8543;-2.7742,-1.7606,.2526;-.7806,-.1906,.0492;-2.1871,-.3743,.1133;-.2276,1.1065,-.0664;-.4938,-3.2143,-1.3304;1.4301,-1.0658,.1045;-3.007,.745,.0543;2.0601,.1514,.0327;1.2442,1.3473,-.1139;-1.0874,2.2163,-.1326;-2.4474,2.0181,-.0733;3.5999,.1207,.1287;.3162,-3.2602,.6598;-2.1352,-3.7569,.825;-1.5799,-2.4787,1.9059;-3.1016,-2.1226,-.7306;-3.6736,-1.7194,.8747;-.838,-4.253,-1.3196;-1.1806,-2.6304,-1.9495;.4924,-3.1862,-1.8022;2.0509,-1.9534,.1591;-4.0859,.6408,.1127;-.6565,3.2059,-.2257; flumequine opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 17 17 18 16 19 19 6 9 13 7 12 20 8 21 22 10 23 24 10 11 14 16 17 25 26 27 15 28 18 29 16 19 18 30 1.3572 1.2446 1.2562 1.2654 1.4855 1.3935 1.3586 1.5322 1.5343 1.0937 1.531 1.0937 1.0957 1.5119 1.0977 1.0944 1.4199 1.4147 1.3887 1.4922 1.4054 1.0943 1.0936 1.0936 1.3724 1.0846 1.3965 1.0855 1.4552 1.543 1.3756 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 9 5 5 5 7 7 12 6 6 6 8 8 21 7 7 7 10 10 23 5 5 10 8 8 9 9 9 16 6 6 6 25 25 26 5 5 15 10 10 18 13 13 16 2 2 11 11 11 18 1 1 14 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 13 13 7 12 20 12 20 20 8 21 22 21 22 22 10 23 24 23 24 24 10 11 11 9 14 14 16 17 17 25 26 27 26 27 27 15 28 28 18 29 29 16 19 19 11 15 15 18 30 30 14 17 17 4 15 15 121.2784 119.0244 119.5743 109.3036 110.7263 105.6246 113.7714 108.4975 108.5701 111.2894 108.9741 108.8022 110.6484 109.6979 107.3263 111.0631 109.9651 110.334 109.6131 109.6945 106.046 120.9697 118.3963 120.6299 120.4922 120.9095 118.5969 122.4195 119.2563 118.3233 109.8898 111.7731 110.5606 108.3524 108.1946 107.9647 126.3261 115.9172 117.7566 120.1335 120.4726 119.3929 118.475 115.926 125.5969 119.2003 126.1365 114.6587 119.2715 118.8214 121.9067 118.2438 119.6475 122.1071 126.9587 117.7062 115.3098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 9 9 9 13 13 13 6 6 13 13 6 6 9 9 5 5 5 12 12 12 20 20 20 5 5 5 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 5 5 11 11 5 5 10 10 8 8 9 9 9 9 17 17 9 9 16 16 5 5 28 28 10 10 29 29 13 13 19 19 13 13 16 16 11 11 30 30 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 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 6 6 6 6 6 6 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 18 7 12 20 7 12 20 10 11 10 11 15 28 15 28 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 10 23 24 10 23 24 10 23 24 9 14 9 14 9 14 8 14 8 14 16 17 16 17 18 29 18 29 2 15 2 15 18 30 18 30 16 19 16 19 1 17 1 17 2 11 2 11 3 4 3 4 1 14 1 14 -34.8073 91.2923 -151.3599 149.2413 -84.6591 32.6888 6.716 -174.0149 -177.3545 1.9145 175.8885 -4.0881 -0.1331 179.8903 56.5169 178.8053 -64.4679 -67.8177 54.4707 171.1976 171.2318 -66.4798 50.2471 178.1115 -61.5529 58.748 -58.3238 62.0119 -177.6872 62.5861 -177.0782 -56.7773 -50.8827 70.6248 -172.7435 -172.1983 -50.6909 65.9409 69.5757 -168.9168 -52.2851 22.6801 -156.8866 -99.0331 81.4001 144.9131 -34.6537 -0.0547 179.522 -179.3074 0.2693 -0.3241 -179.9724 178.9475 -0.7007 179.9421 0.3185 0.3673 -179.2563 176.4707 -2.8056 -3.8779 176.8458 0.4901 -179.724 -179.1727 0.6133 -3.2428 176.269 176.7334 -3.7547 179.868 -0.5893 -0.5043 179.0383 -174.8208 4.397 5.7191 -175.0631 -161.6702 16.6295 17.8021 -163.8983 179.6845 0.1481 -0.0946 -179.631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00113 0.00237 0.00298 0.00611 0.00868 0.00950 0.01297 0.01394 0.01558 0.01794 0.01901 0.02015 0.02068 0.02339 0.02401 0.02640 0.03118 0.03152 0.03639 0.03964 0.04131 0.04459 0.04494 0.04534 0.04631 0.05332 0.06021 0.06633 0.07693 0.08341 0.09779 0.09909 0.11295 0.11831 0.11865 0.11954 0.12416 0.14896 0.15371 0.17315 0.17394 0.17932 0.18230 0.18536 0.19399 0.19742 0.20191 0.20837 0.21129 0.21338 0.22490 0.24882 0.25187 0.26419 0.27562 0.28206 0.29925 0.30206 0.31383 0.32871 0.32915 0.33403 0.33878 0.33978 0.34025 0.34097 0.34249 0.34778 0.35533 0.36282 0.36407 0.37399 0.38095 0.39848 0.39903 0.40728 0.44016 0.45141 0.48308 0.51165 0.51676 0.56789 0.72788 0.75093 Angle between quadratic step and forces= 72.21 degrees. 1 2 0.00000439 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.56467 2.35188 2.37390 2.39133 2.80727 2.63338 2.56731 2.89537 2.89938 2.06686 2.89318 2.06683 2.07061 2.85713 2.07439 2.06815 2.68317 2.67348 2.62431 2.81979 2.65589 2.06795 2.06654 2.06663 2.59339 2.04956 2.63899 2.05121 2.74985 2.91593 2.59955 2.04714 2.11671 2.07737 2.08697 1.90771 1.93254 1.84350 1.98568 1.89364 1.89491 1.94237 1.90196 1.89896 1.93118 1.91459 1.87320 1.93842 1.91925 1.92569 1.91311 1.91453 1.85085 2.11132 2.06641 2.10539 2.10299 2.11027 2.06991 2.13662 2.08141 2.06513 1.91794 1.95081 1.92965 1.89111 1.88835 1.88434 2.20481 2.02314 2.05524 2.09672 2.10264 2.08380 2.06778 2.02329 2.19208 2.08044 2.20150 2.00117 2.08168 2.07382 2.12767 2.06374 2.08824 2.13117 2.21585 2.05436 2.01254 -0.60750 1.59335 -2.64173 2.60475 -1.47758 0.57053 0.11722 -3.03713 -3.09542 0.03341 3.06983 -0.07135 -0.00232 3.13968 0.98641 3.12074 -1.12518 -1.18364 0.95069 2.98796 2.98856 -1.16029 0.87698 3.10863 -1.07430 1.02535 -1.01794 1.08231 -3.10123 1.09233 -3.09060 -0.99095 -0.88807 1.23263 -3.01494 -3.00543 -0.88472 1.15089 1.21433 -2.94816 -0.91255 0.39584 -2.73819 -1.72845 1.42070 2.52921 -0.60482 -0.00095 3.13325 -3.12950 0.00470 -0.00566 -3.14111 3.12322 -0.01223 3.14058 0.00556 0.00641 -3.12861 3.07999 -0.04897 -0.06768 3.08654 0.00855 -3.13678 -3.12715 0.01070 -0.05660 3.07648 3.08458 -0.06553 3.13929 -0.01029 -0.00880 3.12481 -3.05120 0.07674 0.09982 -3.05543 -2.82168 0.29024 0.31070 -2.86056 3.13609 0.00258 -0.00165 -3.13515 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.56467 2.35187 2.37390 2.39133 2.80727 2.63338 2.56731 2.89537 2.89938 2.06686 2.89318 2.06683 2.07061 2.85713 2.07439 2.06815 2.68317 2.67348 2.62432 2.81979 2.65589 2.06795 2.06654 2.06663 2.59339 2.04956 2.63899 2.05121 2.74985 2.91593 2.59955 2.04714 2.11671 2.07737 2.08697 1.90771 1.93254 1.84350 1.98568 1.89364 1.89491 1.94237 1.90196 1.89896 1.93118 1.91459 1.87320 1.93842 1.91925 1.92569 1.91311 1.91453 1.85085 2.11132 2.06640 2.10539 2.10298 2.11027 2.06991 2.13662 2.08141 2.06513 1.91794 1.95081 1.92965 1.89111 1.88835 1.88434 2.20481 2.02314 2.05524 2.09672 2.10264 2.08380 2.06778 2.02329 2.19208 2.08044 2.20150 2.00117 2.08168 2.07383 2.12767 2.06374 2.08824 2.13117 2.21585 2.05436 2.01254 -0.60750 1.59336 -2.64172 2.60476 -1.47758 0.57053 0.11721 -3.03714 -3.09542 0.03341 3.06984 -0.07135 -0.00232 3.13968 0.98640 3.12074 -1.12518 -1.18365 0.95069 2.98796 2.98856 -1.16029 0.87697 3.10863 -1.07430 1.02535 -1.01794 1.08231 -3.10123 1.09233 -3.09060 -0.99095 -0.88807 1.23263 -3.01495 -3.00543 -0.88472 1.15088 1.21432 -2.94816 -0.91255 0.39585 -2.73818 -1.72845 1.42070 2.52922 -0.60482 -0.00096 3.13325 -3.12951 0.00470 -0.00565 -3.14111 3.12323 -0.01223 3.14058 0.00556 0.00641 -3.12861 3.07999 -0.04897 -0.06768 3.08654 0.00855 -3.13678 -3.12715 0.01070 -0.05660 3.07647 3.08458 -0.06553 3.13929 -0.01028 -0.00880 3.12481 -3.05120 0.07674 0.09982 -3.05543 -2.82167 0.29024 0.31071 -2.86056 3.13609 0.00258 -0.00165 -3.13515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000016 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.085357e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 17 17 18 16 19 19 6 9 13 7 12 20 8 21 22 10 23 24 10 11 14 16 17 25 26 27 15 28 18 29 16 19 18 30 1.3572 1.2446 1.2562 1.2654 1.4855 1.3935 1.3586 1.5322 1.5343 1.0937 1.531 1.0937 1.0957 1.5119 1.0977 1.0944 1.4199 1.4147 1.3887 1.4922 1.4054 1.0943 1.0936 1.0936 1.3724 1.0846 1.3965 1.0855 1.4552 1.543 1.3756 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 5 5 5 7 7 12 6 6 6 8 8 21 7 7 7 10 10 23 5 5 10 8 8 9 9 9 16 6 6 6 25 25 26 5 5 15 10 10 18 13 13 16 2 2 11 11 11 18 1 1 14 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 13 13 7 12 20 12 20 20 8 21 22 21 22 22 10 23 24 23 24 24 10 11 11 9 14 14 16 17 17 25 26 27 26 27 27 15 28 28 18 29 29 16 19 19 11 15 15 18 30 30 14 17 17 4 15 15 121.2784 119.0244 119.5743 109.3036 110.7263 105.6246 113.7714 108.4975 108.5701 111.2894 108.9741 108.8022 110.6484 109.6979 107.3263 111.0631 109.9651 110.334 109.6131 109.6945 106.046 120.9697 118.3963 120.6299 120.4922 120.9095 118.5969 122.4195 119.2563 118.3233 109.8898 111.7731 110.5606 108.3524 108.1946 107.9647 126.3261 115.9172 117.7566 120.1335 120.4726 119.3929 118.475 115.926 125.5969 119.2003 126.1365 114.6587 119.2715 118.8214 121.9067 118.2438 119.6475 122.1071 126.9587 117.7062 115.3098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 13 13 13 6 6 13 13 6 6 9 9 5 5 5 12 12 12 20 20 20 5 5 5 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 5 5 11 11 5 5 10 10 8 8 9 9 9 9 17 17 9 9 16 16 5 5 28 28 10 10 29 29 13 13 19 19 13 13 16 16 11 11 30 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 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 6 6 6 6 6 6 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 7 12 20 7 12 20 10 11 10 11 15 28 15 28 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 10 23 24 10 23 24 10 23 24 9 14 9 14 9 14 8 14 8 14 16 17 16 17 18 29 18 29 2 15 2 15 18 30 18 30 16 19 16 19 1 17 1 17 2 11 2 11 3 4 3 4 1 14 1 -34.8073 91.2923 -151.3599 149.2413 -84.6591 32.6888 6.716 -174.0149 -177.3545 1.9145 175.8885 -4.0881 -0.1331 179.8903 56.5169 178.8053 -64.4679 -67.8177 54.4707 171.1976 171.2318 -66.4798 50.2471 178.1115 -61.5529 58.748 -58.3238 62.0119 -177.6872 62.5861 -177.0782 -56.7773 -50.8827 70.6248 -172.7435 -172.1983 -50.6909 65.9409 69.5757 -168.9168 -52.2851 22.6801 -156.8866 -99.0331 81.4001 144.9131 -34.6537 -0.0547 179.522 -179.3074 0.2693 -0.3241 -179.9724 178.9475 -0.7007 179.9421 0.3185 0.3673 -179.2563 176.4707 -2.8056 -3.8779 176.8458 0.4901 -179.724 -179.1727 0.6133 -3.2428 176.269 176.7334 -3.7547 179.868 -0.5893 -0.5043 179.0383 -174.8208 4.397 5.7191 -175.0631 -161.6702 16.6295 17.8021 -163.8983 179.6845 0.1481 -0.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 4.985076 0.000000 7.728337 2.930946 0.000000 8.472129 4.301695 2.256308 0.000000 5.519969 4.118874 4.796265 4.056182 0.000000 6.435563 5.597466 6.023703 4.849475 1.485544 0.000000 6.094394 6.358207 7.134976 6.201776 2.461544 1.532163 0.000000 4.887261 6.180411 7.564473 6.953708 2.906151 2.528809 1.531003 0.000000 4.126688 3.655615 5.170941 4.981630 1.393525 2.509656 2.838228 2.545698 0.000000 3.637170 4.826125 6.572111 6.353273 2.448325 2.899590 2.508733 1.511931 1.419872 0.000000 3.641678 2.363792 4.443446 4.846301 2.412170 3.788907 4.232397 3.847950 1.414746 2.462606 0.000000 6.993380 6.203438 6.663201 5.277149 2.484781 1.534284 2.568402 3.133546 3.335937 3.607915 4.509696 0.000000 6.285646 3.600774 3.578210 2.707464 1.358564 2.451720 3.671963 4.263903 2.378316 3.682735 2.737878 3.221288 0.000000 2.363444 5.004081 7.218462 7.352435 3.698309 4.287086 3.780978 2.524207 2.414995 1.388728 2.805385 4.889728 4.792666 0.000000 6.098824 2.408812 2.400318 2.377364 2.436799 3.760342 4.852123 5.203285 2.861279 4.280369 2.481102 4.439371 1.372362 5.101830 0.000000 4.850517 1.244559 2.996076 3.728368 2.877640 4.357469 5.154805 5.093202 2.547859 3.845686 1.492168 5.030787 2.430042 4.296966 1.455158 0.000000 2.362468 2.771366 5.402550 6.136569 3.695113 4.940880 5.089559 4.336977 2.433150 2.825059 1.405436 5.592684 4.143181 2.425825 3.768028 2.488330 0.000000 1.357163 4.146212 6.705067 7.242792 4.162857 5.113845 4.888881 3.806757 2.769688 2.413696 2.399629 5.724875 4.957469 1.396494 4.879870 3.752225 1.375625 0.000000 7.499729 3.099359 1.256213 1.265435 3.779947 4.896334 6.110519 6.647029 4.392244 5.808110 3.957210 5.478092 2.473066 6.636723 1.543045 2.666916 5.141006 6.341100 0.000000 7.338084 5.996705 5.905197 4.488180 2.068408 1.093733 2.146416 3.459033 3.316338 3.859203 4.459888 2.149211 2.522805 5.239448 3.882371 4.763232 5.708723 6.002866 4.742863 0.000000 7.003041 7.409177 8.040020 6.899890 3.404994 2.152547 1.093719 2.172820 3.893002 3.457073 5.299622 2.763078 4.524727 4.649868 5.788181 6.193136 6.139558 5.852755 6.957874 2.506708 0.000000 6.164700 6.337954 6.996800 6.218165 2.726760 2.151815 1.095722 2.162278 3.053133 2.830325 4.309552 3.492108 3.781792 3.982142 4.865794 5.166559 5.142095 4.989042 6.061810 2.399789 1.763698 0.000000 5.245149 6.659255 8.090223 7.348329 3.406218 2.861340 2.167173 1.097720 3.118970 2.145954 4.373534 2.890034 4.727710 2.974567 5.691841 5.595257 4.820857 4.243254 7.119057 3.861217 2.454594 3.064960 0.000000 4.923664 6.906171 8.396017 7.893633 3.863336 3.476614 2.169380 1.094419 3.374650 2.144519 4.554812 4.148296 5.202762 2.681605 6.089700 5.879380 4.815950 4.046164 7.539637 4.282371 2.553503 2.454257 1.751251 0.000000 7.825852 7.282019 7.611477 6.064659 3.429792 2.166557 2.807332 3.525984 4.287225 4.349439 5.537768 1.094312 4.163063 5.618905 5.442986 6.095318 6.582005 6.593148 6.397019 2.497194 2.555068 3.755392 3.163788 4.390299 0.000000 6.356117 6.104070 7.003327 5.864294 2.774349 2.189669 2.863885 2.853971 3.179240 3.218393 4.291630 1.093567 3.671907 4.329435 4.708428 5.007126 5.176861 5.170386 5.894100 3.073337 3.142983 3.879040 2.331063 3.875717 1.773978 0.000000 7.509117 6.007390 6.145164 4.581518 2.734291 2.174528 3.509247 4.114012 3.744648 4.330805 4.686006 1.093612 3.001887 5.580949 4.118741 4.895793 5.871155 6.222227 4.931613 2.469393 3.759313 4.306463 3.898298 5.164607 1.772249 1.769070 0.000000 7.343944 4.498300 3.811663 2.295310 2.076062 2.575023 3.946489 4.829863 3.337265 4.522905 3.821731 3.206896 1.084579 5.733701 2.108569 3.408815 5.226908 6.005107 2.588844 2.228802 4.606517 4.063318 5.231564 5.773851 3.977528 3.917565 2.792064 0.000000 2.583601 6.058534 8.298218 8.383776 4.594095 4.941595 4.166174 2.739830 3.408793 2.153060 3.890370 5.463218 5.773954 1.085456 6.165959 5.381475 3.396096 2.148566 7.703324 5.907180 4.863318 4.384792 3.052203 2.514197 6.045568 4.836684 6.266838 6.662755 0.000000 2.632386 2.424943 5.286322 6.382244 4.558075 5.893485 6.134255 5.420232 3.409804 3.908323 2.148657 6.516516 4.765482 3.414528 4.095958 2.660730 1.083297 2.154331 5.268817 6.598455 7.195178 6.140885 5.884367 5.879822 7.540823 6.108006 6.683126 5.839213 4.295894 0.000000 0.5136980 0.3248404 0.2074303 1 -920.566032033 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.99D-14 1.08D-09 XBig12= 2.90D+02 7.18D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.99D-14 1.08D-09 XBig12= 7.40D+01 1.16D+00. 90 vectors produced by pass 2 Test12= 1.99D-14 1.08D-09 XBig12= 4.96D-01 5.76D-02. 90 vectors produced by pass 3 Test12= 1.99D-14 1.08D-09 XBig12= 1.85D-03 4.34D-03. 90 vectors produced by pass 4 Test12= 1.99D-14 1.08D-09 XBig12= 5.41D-06 2.07D-04. 71 vectors produced by pass 5 Test12= 1.99D-14 1.08D-09 XBig12= 6.36D-09 5.20D-06. 23 vectors produced by pass 6 Test12= 1.99D-14 1.08D-09 XBig12= 7.00D-12 1.89D-07. 3 vectors produced by pass 7 Test12= 1.99D-14 1.08D-09 XBig12= 6.86D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 547 with 93 vectors. Isotropic polarizability for W= 0.000000 218.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11754.600S 2018-04-14T10:58:03.000 -10.26906 -10.24646 -10.23987 -10.23968 -10.23764 -10.22573 -10.21049 -10.19860 -10.19732 -10.19513 -10.19209 -10.19126 -10.18209 -10.16689 -1.21339 -0.99633 -0.98409 -0.97840 -0.89153 -0.86302 -0.82765 -0.77498 -0.76036 -0.75775 -0.71296 -0.66420 -0.64137 -0.63344 -0.61557 -0.55777 -0.54440 -0.52953 -0.51400 -0.49808 -0.47403 -0.46717 -0.45726 -0.45060 -0.44858 -0.43983 -0.42786 -0.41723 -0.41035 -0.40064 -0.39338 -0.39159 -0.38214 -0.37731 -0.36815 -0.36569 -0.35552 -0.35002 -0.33606 -0.33263 -0.33122 -0.32522 -0.25158 -0.24986 -0.23261 -0.20897 -0.20296 -0.19744 -0.18756 -0.03903 -0.01214 0.01907 0.07304 0.08349 0.10861 0.11484 0.13097 0.13825 0.13967 0.14952 0.16584 0.16999 0.17510 0.18113 0.19577 0.19830 0.20502 0.21176 0.22084 0.22857 0.24006 0.25388 0.25804 0.27783 0.29506 0.31795 0.32874 0.34214 0.34391 0.37660 0.39351 0.41145 0.43385 0.44528 0.46355 0.48145 0.49229 0.49579 0.51040 0.51270 0.52328 0.53833 0.54239 0.55377 0.56979 0.57350 0.58756 0.59600 0.60470 0.60697 0.61849 0.62666 0.63329 0.64206 0.64785 0.65990 0.66391 0.67641 0.69025 0.70402 0.70787 0.71920 0.75058 0.75316 0.76508 0.76880 0.78706 0.78955 0.80250 0.81048 0.81602 0.82364 0.82653 0.83884 0.85543 0.86050 0.87245 0.88645 0.88902 0.90031 0.91340 0.92135 0.93083 0.93909 0.94533 0.96820 0.96866 0.98314 1.00377 1.01633 1.02165 1.03564 1.04565 1.05227 1.06992 1.08540 1.11392 1.11739 1.13607 1.16020 1.18176 1.19381 1.21420 1.21838 1.22196 1.22679 1.23428 1.25660 1.27859 1.30121 1.31330 1.34118 1.36666 1.37139 1.38109 1.39207 1.39861 1.42006 1.42821 1.43344 1.45962 1.47697 1.48160 1.50226 1.53214 1.54326 1.58285 1.59570 1.61042 1.63302 1.66633 1.69211 1.70459 1.71799 1.72428 1.73771 1.74244 1.75987 1.76567 1.78352 1.79298 1.80019 1.81214 1.82684 1.82912 1.83201 1.84653 1.86289 1.86314 1.87413 1.88194 1.89843 1.90802 1.91823 1.92107 1.93030 1.93743 1.94081 1.95668 1.96970 1.97713 1.98677 2.00633 2.02444 2.04001 2.04785 2.06233 2.06585 2.08211 2.09724 2.10206 2.11240 2.11551 2.12897 2.13537 2.15418 2.16692 2.17054 2.18195 2.19826 2.22507 2.24649 2.26382 2.26815 2.28826 2.29292 2.31234 2.32006 2.33206 2.35517 2.37187 2.39396 2.41340 2.42356 2.42824 2.44923 2.46904 2.48674 2.50072 2.50937 2.53135 2.54851 2.55536 2.56765 2.58454 2.59229 2.61812 2.63418 2.64938 2.67092 2.68810 2.69666 2.70629 2.71747 2.72578 2.72777 2.74241 2.76616 2.77676 2.78306 2.79755 2.82762 2.83655 2.85772 2.87908 2.88864 2.90237 2.91548 2.94627 2.96402 2.97792 2.99835 3.04024 3.05768 3.08123 3.09659 3.14506 3.20071 3.20371 3.21640 3.28727 3.30424 3.31539 3.36219 3.37600 3.41528 3.45276 3.47814 3.49355 3.52359 3.63220 3.71994 3.90768 4.00738 4.10450 4.14413 4.15098 4.20126 4.25908 4.35536 4.40552 4.40739 4.45869 4.48930 4.52835 4.59556 4.63863 4.69353 4.75635 4.89018 5.39178 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 F O O O N 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 -0.314715 -0.599176 -0.651150 -0.669597 -0.553901 0.034414 -0.205817 -0.250348 0.276755 0.116556 0.005985 -0.310376 0.099573 -0.210613 -0.093882 0.346464 -0.201519 0.352464 0.468850 0.131377 0.120173 0.122107 0.135780 0.127694 0.123855 0.122925 0.121777 0.130730 0.114569 0.109048 -1.00000 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 F O O O N C C C C C C C C C C C C C C -0.314715 -0.599176 -0.651150 -0.669597 -0.553901 0.165790 0.036463 0.013126 0.276755 0.116556 0.005985 0.058181 0.230303 -0.096044 -0.093882 0.346464 -0.092472 0.352464 0.468850 -1.00000 281.208 8.167 269.078 -2.420 -5.819 103.876 323.266 16.057 348.071 -2.761 -8.971 126.232 -13.7918 -8.6440 -0.0005 0.0004 0.0007 5.2493 30.7865 55.7476 65.7632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4051 55.4489 65.3612 100.1097 151.9926 166.9361 188.3086 220.0449 241.6092 251.4992 278.0516 299.6470 316.2648 356.8659 378.6187 387.7818 432.2938 436.8761 472.5489 482.7861 502.5209 539.2546 566.1333 589.7422 601.1063 656.7779 687.2310 708.8488 734.3899 755.5081 769.2446 815.4685 833.8921 865.8533 878.8909 907.4652 909.9312 950.7116 973.2605 983.9129 995.1087 997.7473 1037.4829 1082.2112 1116.8986 1130.3854 1154.2176 1196.4376 1206.8493 1228.9466 1253.5541 1270.0219 1310.2693 1333.2834 1351.6068 1360.0823 1373.3659 1386.3629 1389.0711 1405.9095 1421.8168 1434.5702 1466.4258 1483.5251 1493.8117 1499.2855 1506.7296 1517.8056 1600.2630 1643.6348 1652.2788 1667.8127 1705.0885 3038.2720 3053.5849 3058.5221 3082.8609 3091.8972 3110.6081 3129.0302 3133.9506 3206.2081 3216.4633 3231.9367 13.2342 3.7512 8.6090 4.9814 7.1177 4.8155 5.3181 1.4819 4.0291 3.0828 3.0871 8.0142 3.4942 5.0355 4.4748 7.1654 9.0378 3.7554 4.7862 3.7789 4.3574 4.8900 5.3951 4.9668 3.7413 3.4609 7.0805 5.2799 5.1027 4.5652 7.7431 7.7634 5.3500 2.1880 1.4715 2.1627 1.5686 2.1524 1.3857 2.4681 3.3313 2.5146 1.9770 2.3249 1.7719 1.7221 2.0668 2.0080 1.5361 1.3206 1.4892 5.5482 4.6564 1.6574 1.5841 7.4469 2.3311 2.3312 1.5889 2.9140 1.2671 2.7421 3.8335 1.1221 1.0873 1.1666 1.2196 2.6890 6.1856 9.7466 8.1318 9.0724 11.8948 1.0678 1.0384 1.0612 1.0862 1.0948 1.1034 1.1031 1.1028 1.0918 1.0902 1.0912 0.0063 0.0068 0.0217 0.0294 0.0969 0.0791 0.1111 0.0423 0.1386 0.1149 0.1406 0.4240 0.2059 0.3778 0.3779 0.6348 0.9951 0.4223 0.6297 0.5190 0.6483 0.8378 1.0188 1.0178 0.7965 0.8796 1.9702 1.5631 1.6215 1.5353 2.6996 3.0417 2.1919 0.9665 0.6697 1.0493 0.7652 1.1462 0.7733 1.4078 1.9436 1.4749 1.2538 1.6043 1.3023 1.2965 1.6223 1.6936 1.3182 1.1751 1.3788 5.2726 4.7100 1.7359 1.7050 8.1163 2.5905 2.6399 1.8063 3.3935 1.5092 3.3249 4.8569 1.4551 1.4295 1.5451 1.6313 3.6499 9.3329 15.5137 13.0799 14.8684 20.3752 5.8075 5.7047 5.8491 6.0821 6.1663 6.2901 6.3635 6.3816 6.6130 6.6450 6.7152 0.4230 1.0859 0.6321 4.4836 5.7031 0.8521 1.4486 3.6193 4.0689 5.2013 5.0085 1.6688 4.3392 3.3719 0.9465 10.5977 1.8652 5.1021 0.9260 16.3020 1.2732 3.9799 15.6468 0.2418 2.7151 74.5781 22.3377 1.7484 15.4863 56.2693 23.7492 36.9190 43.4210 4.3395 33.0734 23.0752 7.0097 12.4828 9.6194 6.6802 30.8657 21.4910 15.1940 42.5463 2.9489 25.6548 71.4444 24.9258 16.0524 14.8585 24.5283 292.1640 50.5472 36.4282 4.6983 718.3496 35.6220 47.7880 9.9463 43.8236 9.0447 53.2835 127.5854 8.4531 49.7916 31.8729 52.2576 310.4916 230.6601 140.7472 92.1778 49.6992 1201.2206 29.7298 34.8160 20.0517 36.7324 42.8669 43.0198 38.9115 43.5927 8.6606 4.6843 9.8077 -0.01 0.00 0.16 -0.03 -0.01 -0.18 0.08 0.10 -0.47 -0.04 -0.14 0.67 0.00 0.00 -0.03 0.01 0.00 -0.10 0.01 -0.04 -0.09 0.00 -0.01 -0.03 -0.00 -0.00 -0.03 -0.00 -0.01 0.00 -0.01 -0.00 -0.02 -0.00 0.08 -0.13 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