Gaussian 16 GINC-DIZZY GMALLOCI pazufloxacin opt6-31G** ES64L-G16RevA.03 17-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 38 38 (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 303.1806031999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;6;7;2;3;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5894,2.7942,.2412;-1.7439,-1.847,-.1236;2.4468,2.4733,.0075;4.7865,1.4109,.5384;5.1758,-.4864,-.6777;-4.1146,-.1229,1.4568;1.0884,-1.3632,-.1152;-3.6244,.1912,.1095;-4.2441,-.5001,-1.0643;-4.5109,.9567,-.8222;-2.1569,.4669,.0705;-1.2338,-.574,-.0453;.1456,-.3173,-.055;-1.7115,1.7859,.1399;.5481,-2.7239,-.049;.5762,1.0217,.0042;-.8207,-2.7566,-.7303;-.3467,2.0687,.1001;2.4366,-1.0681,-.134;2.0324,1.3215,-.0275;.4779,-3.191,1.4073;2.963,.1627,-.1015;4.4197,.2968,-.1299;-4.1574,-1.1251,1.5743;-3.4869,.2701,2.1436;-5.0368,.2701,1.5796;-3.5688,-.7259,-1.8896;-5.0675,-1.1759,-.8333;-5.5023,1.1981,-.4388;-4.0036,1.6481,-1.495;1.2321,-3.3791,-.5884;-1.2464,-3.7456,-.5606;-.6882,-2.3875,-1.7473;-.0032,3.1023,.1437;3.1553,-1.8864,-.1789;.4763,-4.2805,1.4397;1.3426,-2.8125,1.9524;-.4353,-2.8125,1.8666; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 pazufloxacin 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 19 19 20 21 21 21 22 14 12 17 20 23 23 8 24 25 26 13 15 19 9 10 11 10 27 28 29 30 12 14 13 16 18 17 21 31 18 20 32 33 34 22 35 22 36 37 38 23 1.3408 1.3736 1.431 1.2246 1.35 1.2187 1.4677 1.01 1.01 1.01 1.4094 1.4655 1.3802 1.4966 1.4966 1.4937 1.5007 1.09 1.09 1.09 1.09 1.3961 1.3939 1.4031 1.4078 1.3944 1.5293 1.531 1.09 1.399 1.4871 1.09 1.09 1.09 1.339 1.09 1.4881 1.09 1.09 1.09 1.4631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 8 8 8 24 24 25 13 13 15 6 6 6 9 10 8 8 10 10 27 8 8 9 9 29 8 8 12 2 2 11 7 7 12 1 1 11 7 7 7 17 17 21 13 13 18 2 2 2 15 15 32 14 14 16 7 7 22 3 3 16 15 15 15 36 36 37 19 19 20 4 4 5 2 6 6 6 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 17 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 17 17 12 12 12 24 24 24 25 25 25 26 26 26 15 15 19 19 13 13 13 19 19 19 13 13 15 15 6 6 11 11 6 6 11 11 6 6 9 9 10 10 27 27 28 28 8 8 14 14 8 8 12 12 2 2 11 11 7 7 12 12 1 1 11 11 7 7 7 21 21 21 31 31 31 7 7 7 17 17 17 31 31 31 13 13 20 20 13 13 18 18 7 7 35 35 3 3 16 16 19 19 20 20 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 12 12 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 15 15 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 11 13 15 32 33 9 10 11 9 10 11 9 10 11 12 16 12 16 17 21 31 17 21 31 22 35 22 35 27 28 27 28 29 30 29 30 12 14 12 14 12 14 29 30 29 30 2 13 2 13 1 18 1 18 7 16 7 16 18 20 18 20 16 34 16 34 2 32 33 2 32 33 2 32 33 36 37 38 36 37 38 36 37 38 14 34 14 34 3 22 3 22 20 23 20 23 19 23 19 23 4 5 4 5 157.9103 -23.2365 52.9836 169.2736 -63.3061 48.6403 118.4987 -96.4375 168.6406 -121.501 23.5628 -71.3597 -1.5012 143.5625 -5.1256 174.5445 179.4626 -0.8673 33.2219 -90.2696 151.6905 -151.5865 84.922 -33.1179 -0.109 179.8908 -175.1393 4.8605 -145.2449 2.5489 -1.9247 145.8691 -2.523 145.274 -145.8365 1.9605 85.3534 -95.1911 -60.0005 119.455 -129.2926 50.1629 147.8792 -0.0005 0.0004 -147.8793 0.1574 -178.7123 -179.2942 1.8361 0.0403 -179.7504 179.5016 -0.289 -1.4895 178.8344 177.3165 -2.3596 -178.2907 1.33 1.3897 -178.9896 179.5407 -0.4594 -0.6665 179.3334 -58.5382 -173.3468 56.27 63.743 -51.0655 178.5512 -176.102 69.0894 -61.2938 -157.0621 -37.0622 82.9378 81.1234 -158.8767 -38.8766 -39.4593 80.5405 -159.4594 0.1006 -179.8992 -179.5185 0.4817 179.2088 -0.8775 -1.1663 178.7473 0.5393 -179.9338 -179.4606 0.0664 179.8791 0.3784 -0.0344 -179.5351 -149.99 30.0034 29.5095 -150.4971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 38 1.00e+00 60 F Berny optimization. local minimum Step number 45 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00274 0.00319 0.00832 0.00855 0.01051 0.01155 0.01372 0.01591 0.01658 0.01787 0.01812 0.02037 0.02100 0.02130 0.02198 0.02278 0.02303 0.02405 0.02745 0.02837 0.03000 0.03172 0.03570 0.04046 0.04210 0.04576 0.04659 0.05280 0.05544 0.05668 0.05680 0.05944 0.06028 0.06542 0.09092 0.10484 0.10660 0.11297 0.11966 0.12446 0.14128 0.14388 0.15142 0.15689 0.15735 0.15976 0.15989 0.16032 0.16134 0.16251 0.16796 0.17522 0.18302 0.20885 0.22561 0.22985 0.24120 0.24422 0.24598 0.24879 0.25040 0.25151 0.25657 0.26038 0.27805 0.28230 0.29394 0.29494 0.30898 0.31606 0.33199 0.33367 0.34589 0.34743 0.34791 0.34798 0.34803 0.34811 0.34812 0.34813 0.34815 0.34828 0.34855 0.34899 0.35243 0.35956 0.36420 0.36946 0.39414 0.40274 0.41683 0.42270 0.43593 0.45175 0.45634 0.45862 0.46026 0.46439 0.47005 0.48226 0.49930 0.51438 0.55582 0.56907 0.64874 0.90610 0.91730 -3.38331677e-13 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 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.55799 2.58541 2.73150 2.34618 2.37061 2.39031 2.84282 1.94585 1.93716 1.93532 2.61824 2.79329 2.56764 2.85575 2.83968 2.82425 2.84815 2.04835 2.05245 2.05132 2.04439 2.63977 2.66133 2.66674 2.65772 2.60207 2.88491 2.89551 2.06723 2.65308 2.82755 2.05848 2.06838 2.04634 2.59477 2.04949 2.75976 2.06699 2.06491 2.06608 2.92552 1.99664 1.90174 1.94861 1.96182 1.89430 1.88003 1.87504 2.07710 2.08117 2.11928 1.99568 2.02841 1.93872 2.12814 2.17307 2.02898 2.06038 2.07282 2.06869 2.00083 2.05519 2.03527 2.06498 2.07658 1.99657 2.07143 2.16993 2.04181 2.04856 2.11447 2.11966 2.09819 2.09463 2.09035 2.07047 2.06956 2.14306 1.87783 1.94739 1.86625 1.97332 1.87749 1.91707 2.07840 2.11827 2.08641 1.93365 1.84631 1.89486 1.93897 1.93550 1.91202 2.09143 2.11321 2.07840 2.19531 2.03085 2.05701 2.06975 2.21258 2.00083 1.91663 1.92837 1.94031 1.89041 1.89295 1.89404 2.07575 2.01065 2.19675 2.21607 2.06002 2.00705 2.76305 -0.41159 0.91945 3.02241 -1.20994 1.49564 2.66717 -0.99680 -2.69547 -1.52394 1.09527 -0.58690 0.58463 -3.07934 -0.14369 3.00219 3.11023 -0.02706 0.62306 -1.55098 2.63565 -2.63342 1.47573 -0.62082 0.00810 -3.12574 -3.01835 0.13100 -2.49837 -0.01756 -0.08378 2.39703 0.07343 2.54800 -2.46778 0.00679 1.07550 -2.07136 -1.35986 1.77646 -2.64031 0.49601 2.56845 0.01006 0.00095 -2.55744 -0.05005 3.12470 3.09643 -0.01200 0.04153 -3.08447 -3.10525 0.05193 0.00485 -3.14103 3.11204 -0.03384 -3.10411 0.02173 0.04175 -3.11559 3.11258 -0.01081 -0.04460 3.11520 -0.99861 -3.04555 1.10681 1.15971 -0.88722 -3.01805 -3.00376 1.23249 -0.89833 -3.07435 -0.99015 1.11392 1.08929 -3.10969 -1.00563 -1.00794 1.07626 -3.10286 -0.00375 3.12000 -3.12988 -0.00613 3.13577 0.00202 -0.02165 3.12779 0.01646 -3.13496 -3.13299 -0.00123 3.12999 -0.00063 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1.94739 1.86625 1.97332 1.87749 1.91707 2.07840 2.11827 2.08641 1.93365 1.84631 1.89486 1.93897 1.93550 1.91202 2.09143 2.11321 2.07840 2.19531 2.03085 2.05701 2.06975 2.21258 2.00083 1.91663 1.92837 1.94031 1.89041 1.89295 1.89404 2.07575 2.01065 2.19675 2.21607 2.06002 2.00705 2.76305 -0.41159 0.91945 3.02241 -1.20994 1.49564 2.66717 -0.99680 -2.69547 -1.52394 1.09527 -0.58689 0.58464 -3.07934 -0.14369 3.00219 3.11024 -0.02706 0.62306 -1.55098 2.63565 -2.63342 1.47573 -0.62082 0.00809 -3.12574 -3.01836 0.13099 -2.49837 -0.01756 -0.08378 2.39703 0.07343 2.54800 -2.46778 0.00679 1.07550 -2.07136 -1.35986 1.77646 -2.64031 0.49601 2.56845 0.01006 0.00095 -2.55744 -0.05005 3.12470 3.09643 -0.01200 0.04153 -3.08447 -3.10525 0.05193 0.00485 -3.14103 3.11204 -0.03384 -3.10411 0.02173 0.04175 -3.11559 3.11257 -0.01081 -0.04460 3.11520 -0.99861 -3.04555 1.10681 1.15971 -0.88722 -3.01805 -3.00376 1.23249 -0.89833 -3.07435 -0.99015 1.11392 1.08929 -3.10969 -1.00563 -1.00794 1.07626 -3.10286 -0.00375 3.12000 -3.12988 -0.00613 3.13577 0.00202 -0.02165 3.12779 0.01646 -3.13496 -3.13299 -0.00123 3.12999 -0.00063 -0.02020 3.13237 -3.03166 0.10104 0.09932 -3.05117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000059 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.565979e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 19 19 20 21 21 21 22 14 12 17 20 23 23 8 24 25 26 13 15 19 9 10 11 10 27 28 29 30 12 14 13 16 18 17 21 31 18 20 32 33 34 22 35 22 36 37 38 23 1.3536 1.3681 1.4454 1.2415 1.2545 1.2649 1.5044 1.0297 1.0251 1.0241 1.3855 1.4781 1.3587 1.5112 1.5027 1.4945 1.5072 1.0839 1.0861 1.0855 1.0818 1.3969 1.4083 1.4112 1.4064 1.377 1.5266 1.5322 1.0939 1.4039 1.4963 1.0893 1.0945 1.0829 1.3731 1.0845 1.4604 1.0938 1.0927 1.0933 1.5481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 8 8 8 24 24 25 13 13 15 6 6 6 9 10 8 8 10 10 27 8 8 9 9 29 8 8 12 2 2 11 7 7 12 1 1 11 7 7 7 17 17 21 13 13 18 2 2 2 15 15 32 14 14 16 7 7 22 3 3 16 15 15 15 36 36 37 19 19 20 4 4 5 2 6 6 6 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 17 24 25 26 25 26 26 15 19 19 9 10 11 11 11 27 28 27 28 28 29 30 29 30 30 12 14 14 11 13 13 12 16 16 11 18 18 17 21 31 21 31 31 18 20 20 15 32 33 32 33 33 16 34 34 22 35 35 16 22 22 36 37 38 37 38 38 20 23 23 5 22 22 114.3993 108.9615 111.647 112.4037 108.5352 107.7176 107.432 119.0089 119.242 121.4256 114.3442 116.2195 111.0806 121.9332 124.508 116.2517 118.0509 118.7638 118.5272 114.6391 117.7534 116.6122 118.3149 118.9791 114.3953 118.6841 124.3279 116.9874 117.374 121.1503 121.4478 120.2177 120.0135 119.7683 118.6289 118.5769 122.7884 107.5918 111.5774 106.9285 113.0628 107.572 109.8398 119.0835 121.3677 119.5427 110.7899 105.7858 108.5673 111.0949 110.8961 109.5509 119.8303 121.078 119.0836 125.7819 116.3589 117.8578 118.5878 126.7714 114.639 109.8149 110.4875 111.1718 108.3122 108.4583 108.5206 118.9315 115.2015 125.8643 126.9717 118.0307 114.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 17 17 12 12 12 24 24 24 25 25 25 26 26 26 15 15 19 19 13 13 13 19 19 19 13 13 15 15 6 6 11 11 6 6 11 11 6 6 9 9 10 10 27 27 28 28 8 8 14 14 8 8 12 12 2 2 11 11 7 7 12 12 1 1 11 11 7 7 7 21 21 21 31 31 31 7 7 7 17 17 17 31 31 31 13 13 20 20 13 13 18 18 7 7 35 35 3 3 16 16 19 19 20 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 12 12 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 15 15 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 11 13 15 32 33 9 10 11 9 10 11 9 10 11 12 16 12 16 17 21 31 17 21 31 22 35 22 35 27 28 27 28 29 30 29 30 12 14 12 14 12 14 29 30 29 30 2 13 2 13 1 18 1 18 7 16 7 16 18 20 18 20 16 34 16 34 2 32 33 2 32 33 2 32 33 36 37 38 36 37 38 36 37 38 14 34 14 34 3 22 3 22 20 23 20 23 19 23 19 23 4 5 4 158.3112 -23.5825 52.6804 173.1713 -69.3245 85.6939 152.8176 -57.1126 -154.4392 -87.3154 62.7544 -33.6267 33.497 -176.4332 -8.233 172.013 178.2033 -1.5506 35.6986 -88.8647 151.0117 -150.8836 84.5531 -35.5705 0.4639 -179.0917 -172.9389 7.5055 -143.1459 -1.0061 -4.8002 137.3395 4.2074 145.9898 -141.3931 0.3893 61.6218 -118.6803 -77.914 101.7838 -151.2786 28.4192 147.1613 0.5763 0.0543 -146.5307 -2.8674 179.0323 177.4126 -0.6877 2.3797 -176.7271 -177.9177 2.9755 0.2779 -179.9676 178.3066 -1.9388 -177.8526 1.2449 2.3924 -178.5102 178.3374 -0.6195 -2.5553 178.4878 -57.2163 -174.497 63.4157 66.4467 -50.834 -172.9213 -172.1028 70.6165 -51.4708 -176.1471 -56.7312 63.8229 62.4118 -178.1723 -57.6182 -57.7508 61.6651 -177.7808 -0.2146 178.7631 -179.3288 -0.3511 179.6665 0.116 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.1806031999998 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2.97236 2.98967 3.00565 3.01637 3.04803 3.06777 3.11688 3.13445 3.13922 3.14585 3.20354 3.20864 3.24920 3.26338 3.27832 3.29930 3.34448 3.35851 3.35937 3.37290 3.38811 3.39151 3.44441 3.45969 3.49623 3.57054 3.60858 3.66069 3.90837 3.99716 4.04511 4.08619 4.11041 4.14808 4.19877 4.25413 4.31911 4.36138 4.41446 4.43294 4.46887 4.49557 4.54313 4.55151 4.58995 4.61281 4.68982 4.69564 4.83697 4.96356 5.54309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F O O O O N N 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 H -0.294763 -0.575469 -0.582685 -0.647038 -0.666337 -0.523362 -0.564384 0.069794 -0.211510 -0.227716 -0.035620 0.334161 0.326609 0.325671 0.010241 0.020210 0.023533 -0.196897 0.105517 0.351271 -0.308634 -0.099227 0.484550 0.377155 0.378331 0.373127 0.162268 0.156768 0.156765 0.161958 0.154675 0.154344 0.152168 0.120397 0.140707 0.132713 0.132195 0.128512 -0.00000 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-0.000002418 -0.000000053 0.000000684 0.000000113 0.000000512 -0.000002039 -0.000000627 0.000004847 0.000001976 -0.000005787 -0.000004553 -0.000002437 0.000005413 0.000003192 -0.000003088 -0.000004021 -0.000004796 -0.000001364 0.000005778 0.000005356 -0.000001000 -0.000006602 -0.000001208 -0.000006830 0.000001155 0.000003704 -0.000006238 -0.000004913 -0.000005206 0.000001384 0.000006434 0.000001395 -0.000007984 -0.000002066 0.000001375 -0.000011275 -0.000002231 -0.000001924 0.000008421 0.000002764 0.000000952 0.000011469 -0.000000617 -0.000000780 0.000011530 0.000001497 0.000000525 0.000000557 -0.000000628 -0.000001193 0.000005585 0.000001722 0.000003348 0.000009874 -0.000003615 0.000005087 0.000004860 -0.000005983 -0.000005953 -0.000005211 0.000007050 -0.000006741 0.000000033 0.000008247 -0.000004540 -0.000004331 0.000005353 0.000007441 -0.000001711 -0.000009170 -0.000002965 -0.000008238 0.000003235 -0.000007336 0.000002274 0.000009075 -0.000004935 0.000000515 0.000006066 -0.000003856 0.000004215 0.000004914 303.1806031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;6;7;2;3;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5128,2.8936,.1589;-1.7273,-1.7728,-.0342;2.4523,2.5672,-.0894;5.0875,1.3219,-.0906;5.0425,-.9205,-.3188;-3.999,-.6102,1.1941;1.0499,-1.3051,-.056;-3.6189,.2172,-.0035;-4.3378,-.1633,-1.2771;-4.6898,1.1136,-.558;-2.1617,.5488,.0129;-1.2357,-.496,-.0352;.1536,-.2486,-.0432;-1.6457,1.858,.0681;.5393,-2.6805,.124;.6271,1.0757,-.0434;-.8191,-2.7626,-.5678;-.2971,2.1309,.0157;2.3826,-1.0444,-.1007;2.0917,1.3792,-.0849;.4836,-3.0717,1.6044;2.9562,.2029,-.1268;4.5032,.2159,-.1861;-3.4224,-1.4632,1.2081;-3.847,-.0997,2.07;-4.9815,-.8984,1.1734;-3.7578,-.1045,-2.1909;-5.0406,-.9906,-1.2393;-5.6348,1.1613,-.026;-4.364,2.0571,-.9754;1.2229,-3.3466,-.4105;-1.2929,-3.7269,-.3881;-.719,-2.5988,-1.6454;.0682,3.1501,.036;3.0413,-1.9057,-.1243;.168,-4.1146,1.7007;1.469,-2.9672,2.0649;-.2242,-2.4439,2.1524; Gaussian 16 GINC-DIZZY GMALLOCI pazufloxacin 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 0 0 0 0 0 0 0 0 303.1806031999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;6;7;2;3;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5128,2.8936,.1589;-1.7273,-1.7728,-.0342;2.4523,2.5672,-.0894;5.0875,1.3219,-.0906;5.0425,-.9205,-.3188;-3.999,-.6102,1.1941;1.0499,-1.3051,-.056;-3.6189,.2172,-.0035;-4.3378,-.1633,-1.2771;-4.6898,1.1136,-.558;-2.1617,.5488,.0129;-1.2357,-.496,-.0352;.1536,-.2486,-.0432;-1.6457,1.858,.0681;.5393,-2.6805,.124;.6271,1.0757,-.0434;-.8191,-2.7626,-.5678;-.2971,2.1309,.0157;2.3826,-1.0444,-.1007;2.0917,1.3792,-.0849;.4836,-3.0717,1.6044;2.9562,.2029,-.1268;4.5032,.2159,-.1861;-3.4224,-1.4632,1.2081;-3.847,-.0997,2.07;-4.9815,-.8984,1.1734;-3.7578,-.1045,-2.1909;-5.0406,-.9906,-1.2393;-5.6348,1.1613,-.026;-4.364,2.0571,-.9754;1.2229,-3.3466,-.4105;-1.2929,-3.7269,-.3881;-.719,-2.5988,-1.6454;.0682,3.1501,.036;3.0413,-1.9057,-.1243;.168,-4.1146,1.7007;1.469,-2.9672,2.0649;-.2242,-2.4439,2.1524; pazufloxacin opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 19 19 20 21 21 21 22 14 12 17 20 23 23 8 24 25 26 13 15 19 9 10 11 10 27 28 29 30 12 14 13 16 18 17 21 31 18 20 32 33 34 22 35 22 36 37 38 23 1.3536 1.3681 1.4454 1.2415 1.2545 1.2649 1.5044 1.0297 1.0251 1.0241 1.3855 1.4781 1.3587 1.5112 1.5027 1.4945 1.5072 1.0839 1.0861 1.0855 1.0818 1.3969 1.4083 1.4112 1.4064 1.377 1.5266 1.5322 1.0939 1.4039 1.4963 1.0893 1.0945 1.0829 1.3731 1.0845 1.4604 1.0938 1.0927 1.0933 1.5481 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 8 8 8 24 24 25 13 13 15 6 6 6 9 10 8 8 10 10 27 8 8 9 9 29 8 8 12 2 2 11 7 7 12 1 1 11 7 7 7 17 17 21 13 13 18 2 2 2 15 15 32 14 14 16 7 7 22 3 3 16 15 15 15 36 36 37 19 19 20 4 4 5 2 6 6 6 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 17 24 25 26 25 26 26 15 19 19 9 10 11 11 11 27 28 27 28 28 29 30 29 30 30 12 14 14 11 13 13 12 16 16 11 18 18 17 21 31 21 31 31 18 20 20 15 32 33 32 33 33 16 34 34 22 35 35 16 22 22 36 37 38 37 38 38 20 23 23 5 22 22 114.3993 108.9615 111.647 112.4037 108.5352 107.7176 107.432 119.0089 119.242 121.4256 114.3442 116.2195 111.0806 121.9332 124.508 116.2517 118.0509 118.7638 118.5272 114.6391 117.7534 116.6122 118.3149 118.9791 114.3953 118.6841 124.3279 116.9874 117.374 121.1503 121.4478 120.2177 120.0135 119.7683 118.6289 118.5769 122.7884 107.5918 111.5774 106.9285 113.0628 107.572 109.8398 119.0835 121.3677 119.5427 110.7899 105.7858 108.5673 111.0949 110.8961 109.5509 119.8303 121.078 119.0836 125.7819 116.3589 117.8578 118.5878 126.7714 114.639 109.8149 110.4875 111.1718 108.3122 108.4583 108.5206 118.9315 115.2015 125.8643 126.9717 118.0307 114.9953 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 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 17 17 12 12 12 24 24 24 25 25 25 26 26 26 15 15 19 19 13 13 13 19 19 19 13 13 15 15 6 6 11 11 6 6 11 11 6 6 9 9 10 10 27 27 28 28 8 8 14 14 8 8 12 12 2 2 11 11 7 7 12 12 1 1 11 11 7 7 7 21 21 21 31 31 31 7 7 7 17 17 17 31 31 31 13 13 20 20 13 13 18 18 7 7 35 35 3 3 16 16 19 19 20 20 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 12 12 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 15 15 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 11 13 15 32 33 9 10 11 9 10 11 9 10 11 12 16 12 16 17 21 31 17 21 31 22 35 22 35 27 28 27 28 29 30 29 30 12 14 12 14 12 14 29 30 29 30 2 13 2 13 1 18 1 18 7 16 7 16 18 20 18 20 16 34 16 34 2 32 33 2 32 33 2 32 33 36 37 38 36 37 38 36 37 38 14 34 14 34 3 22 3 22 20 23 20 23 19 23 19 23 4 5 4 5 158.3112 -23.5825 52.6804 173.1713 -69.3245 85.6939 152.8176 -57.1126 -154.4392 -87.3154 62.7544 -33.6267 33.497 -176.4332 -8.233 172.013 178.2033 -1.5506 35.6986 -88.8647 151.0117 -150.8836 84.5531 -35.5705 0.4639 -179.0917 -172.9389 7.5055 -143.1459 -1.0061 -4.8002 137.3395 4.2074 145.9898 -141.3931 0.3893 61.6218 -118.6803 -77.914 101.7838 -151.2786 28.4192 147.1613 0.5763 0.0543 -146.5307 -2.8674 179.0323 177.4126 -0.6877 2.3797 -176.7271 -177.9177 2.9755 0.2779 -179.9676 178.3066 -1.9388 -177.8526 1.2449 2.3924 -178.5102 178.3374 -0.6195 -2.5553 178.4878 -57.2163 -174.497 63.4157 66.4467 -50.834 -172.9213 -172.1028 70.6165 -51.4708 -176.1471 -56.7312 63.8229 62.4118 -178.1723 -57.6182 -57.7508 61.6651 -177.7808 -0.2146 178.7631 -179.3288 -0.3511 179.6665 0.116 -1.2402 179.2093 0.9431 -179.6201 -179.5073 -0.0705 179.3352 -0.036 -1.1576 179.4713 -173.7 5.7899 5.6917 -174.8184 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|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. 0.00189 0.00244 0.00311 0.00592 0.00661 0.00784 0.00934 0.01040 0.01441 0.01445 0.01627 0.01682 0.01741 0.01931 0.01973 0.02029 0.02210 0.02288 0.02564 0.02714 0.02858 0.03064 0.03384 0.03433 0.03575 0.03902 0.04320 0.04477 0.04541 0.04686 0.04801 0.04891 0.05250 0.05354 0.05965 0.06176 0.06863 0.08453 0.09144 0.09980 0.10028 0.10191 0.11440 0.11891 0.11946 0.12555 0.12764 0.14209 0.14759 0.14946 0.15441 0.15849 0.16881 0.17894 0.18181 0.18366 0.18539 0.18931 0.19514 0.19888 0.20332 0.21037 0.21319 0.21561 0.22268 0.23436 0.25605 0.25903 0.26128 0.26823 0.27340 0.27440 0.28487 0.29027 0.30228 0.31399 0.32847 0.33616 0.33916 0.34134 0.34242 0.34300 0.34893 0.35180 0.35525 0.35955 0.36055 0.36309 0.36554 0.37228 0.37345 0.37877 0.39120 0.40980 0.41464 0.41761 0.42809 0.43081 0.43662 0.43770 0.46809 0.49363 0.50792 0.52094 0.52494 0.57366 0.74295 0.75723 Angle between quadratic step and forces= 80.61 degrees. 1 2 0.00000290 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.55799 2.58541 2.73150 2.34618 2.37061 2.39031 2.84282 1.94585 1.93716 1.93532 2.61824 2.79329 2.56764 2.85575 2.83968 2.82425 2.84815 2.04835 2.05245 2.05132 2.04439 2.63977 2.66133 2.66674 2.65772 2.60207 2.88491 2.89551 2.06723 2.65308 2.82755 2.05848 2.06838 2.04634 2.59477 2.04949 2.75976 2.06699 2.06491 2.06608 2.92552 1.99664 1.90174 1.94861 1.96182 1.89430 1.88003 1.87504 2.07710 2.08117 2.11928 1.99568 2.02841 1.93872 2.12814 2.17307 2.02898 2.06038 2.07282 2.06869 2.00083 2.05519 2.03527 2.06498 2.07658 1.99657 2.07143 2.16993 2.04181 2.04856 2.11447 2.11966 2.09819 2.09463 2.09035 2.07047 2.06956 2.14306 1.87783 1.94739 1.86625 1.97332 1.87749 1.91707 2.07840 2.11827 2.08641 1.93365 1.84631 1.89486 1.93897 1.93550 1.91202 2.09143 2.11321 2.07840 2.19531 2.03085 2.05701 2.06975 2.21258 2.00083 1.91663 1.92837 1.94031 1.89041 1.89295 1.89404 2.07575 2.01065 2.19675 2.21607 2.06002 2.00705 2.76305 -0.41159 0.91945 3.02241 -1.20994 1.49564 2.66717 -0.99680 -2.69547 -1.52394 1.09527 -0.58690 0.58463 -3.07934 -0.14369 3.00219 3.11023 -0.02706 0.62306 -1.55098 2.63565 -2.63342 1.47573 -0.62082 0.00810 -3.12574 -3.01835 0.13100 -2.49837 -0.01756 -0.08378 2.39703 0.07343 2.54800 -2.46778 0.00679 1.07550 -2.07136 -1.35986 1.77646 -2.64031 0.49601 2.56845 0.01006 0.00095 -2.55744 -0.05005 3.12470 3.09643 -0.01200 0.04153 -3.08447 -3.10525 0.05193 0.00485 -3.14103 3.11204 -0.03384 -3.10411 0.02173 0.04175 -3.11559 3.11258 -0.01081 -0.04460 3.11520 -0.99861 -3.04555 1.10681 1.15971 -0.88722 -3.01805 -3.00376 1.23249 -0.89833 -3.07435 -0.99015 1.11392 1.08929 -3.10969 -1.00563 -1.00794 1.07626 -3.10286 -0.00375 3.12000 -3.12988 -0.00613 3.13577 0.00202 -0.02165 3.12779 0.01646 -3.13496 -3.13299 -0.00123 3.12999 -0.00063 -0.02020 3.13236 -3.03164 0.10105 0.09934 -3.05116 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 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 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 -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 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.55799 2.58541 2.73150 2.34618 2.37061 2.39031 2.84282 1.94585 1.93716 1.93532 2.61824 2.79329 2.56764 2.85575 2.83968 2.82425 2.84815 2.04835 2.05245 2.05132 2.04439 2.63977 2.66133 2.66674 2.65772 2.60207 2.88491 2.89551 2.06723 2.65308 2.82755 2.05848 2.06838 2.04634 2.59477 2.04949 2.75976 2.06699 2.06491 2.06608 2.92552 1.99664 1.90174 1.94861 1.96182 1.89430 1.88003 1.87504 2.07710 2.08117 2.11928 1.99568 2.02841 1.93872 2.12814 2.17307 2.02898 2.06038 2.07282 2.06869 2.00083 2.05519 2.03527 2.06498 2.07658 1.99657 2.07143 2.16993 2.04181 2.04856 2.11447 2.11966 2.09819 2.09463 2.09035 2.07047 2.06956 2.14306 1.87783 1.94739 1.86625 1.97332 1.87749 1.91707 2.07840 2.11827 2.08641 1.93365 1.84631 1.89486 1.93897 1.93550 1.91202 2.09143 2.11321 2.07840 2.19531 2.03085 2.05701 2.06975 2.21258 2.00083 1.91663 1.92837 1.94031 1.89041 1.89295 1.89404 2.07575 2.01065 2.19675 2.21607 2.06002 2.00705 2.76305 -0.41159 0.91945 3.02241 -1.20994 1.49564 2.66717 -0.99680 -2.69547 -1.52394 1.09527 -0.58690 0.58463 -3.07934 -0.14369 3.00219 3.11024 -0.02706 0.62306 -1.55098 2.63565 -2.63342 1.47573 -0.62082 0.00810 -3.12574 -3.01836 0.13099 -2.49837 -0.01756 -0.08378 2.39703 0.07343 2.54800 -2.46778 0.00679 1.07550 -2.07136 -1.35986 1.77646 -2.64031 0.49601 2.56845 0.01006 0.00095 -2.55744 -0.05005 3.12470 3.09643 -0.01200 0.04153 -3.08447 -3.10525 0.05193 0.00485 -3.14103 3.11204 -0.03384 -3.10411 0.02173 0.04175 -3.11559 3.11257 -0.01081 -0.04460 3.11520 -0.99861 -3.04555 1.10681 1.15971 -0.88722 -3.01805 -3.00376 1.23249 -0.89833 -3.07435 -0.99015 1.11392 1.08929 -3.10969 -1.00563 -1.00794 1.07626 -3.10286 -0.00375 3.12000 -3.12988 -0.00613 3.13577 0.00202 -0.02165 3.12779 0.01646 -3.13496 -3.13299 -0.00123 3.12999 -0.00063 -0.02020 3.13237 -3.03165 0.10104 0.09933 -3.05117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000033 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.468245e-13 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 R37 R38 R39 R40 R41 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 19 19 20 21 21 21 22 14 12 17 20 23 23 8 24 25 26 13 15 19 9 10 11 10 27 28 29 30 12 14 13 16 18 17 21 31 18 20 32 33 34 22 35 22 36 37 38 23 1.3536 1.3681 1.4454 1.2415 1.2545 1.2649 1.5044 1.0297 1.0251 1.0241 1.3855 1.4781 1.3587 1.5112 1.5027 1.4945 1.5072 1.0839 1.0861 1.0855 1.0818 1.3969 1.4083 1.4112 1.4064 1.377 1.5266 1.5322 1.0939 1.4039 1.4963 1.0893 1.0945 1.0829 1.3731 1.0845 1.4604 1.0938 1.0927 1.0933 1.5481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 8 8 8 24 24 25 13 13 15 6 6 6 9 10 8 8 10 10 27 8 8 9 9 29 8 8 12 2 2 11 7 7 12 1 1 11 7 7 7 17 17 21 13 13 18 2 2 2 15 15 32 14 14 16 7 7 22 3 3 16 15 15 15 36 36 37 19 19 20 4 4 5 2 6 6 6 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 17 24 25 26 25 26 26 15 19 19 9 10 11 11 11 27 28 27 28 28 29 30 29 30 30 12 14 14 11 13 13 12 16 16 11 18 18 17 21 31 21 31 31 18 20 20 15 32 33 32 33 33 16 34 34 22 35 35 16 22 22 36 37 38 37 38 38 20 23 23 5 22 22 114.3993 108.9615 111.647 112.4037 108.5352 107.7176 107.432 119.0089 119.242 121.4256 114.3442 116.2195 111.0806 121.9332 124.508 116.2517 118.0509 118.7638 118.5272 114.6391 117.7534 116.6122 118.3149 118.9791 114.3953 118.6841 124.3279 116.9874 117.374 121.1503 121.4478 120.2177 120.0135 119.7683 118.6289 118.5769 122.7884 107.5918 111.5774 106.9285 113.0628 107.572 109.8398 119.0835 121.3677 119.5427 110.7899 105.7858 108.5673 111.0949 110.8961 109.5509 119.8303 121.078 119.0836 125.7819 116.3589 117.8578 118.5878 126.7714 114.639 109.8149 110.4875 111.1718 108.3122 108.4583 108.5206 118.9315 115.2015 125.8643 126.9717 118.0307 114.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 17 17 12 12 12 24 24 24 25 25 25 26 26 26 15 15 19 19 13 13 13 19 19 19 13 13 15 15 6 6 11 11 6 6 11 11 6 6 9 9 10 10 27 27 28 28 8 8 14 14 8 8 12 12 2 2 11 11 7 7 12 12 1 1 11 11 7 7 7 21 21 21 31 31 31 7 7 7 17 17 17 31 31 31 13 13 20 20 13 13 18 18 7 7 35 35 3 3 16 16 19 19 20 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 12 12 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 15 15 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 11 13 15 32 33 9 10 11 9 10 11 9 10 11 12 16 12 16 17 21 31 17 21 31 22 35 22 35 27 28 27 28 29 30 29 30 12 14 12 14 12 14 29 30 29 30 2 13 2 13 1 18 1 18 7 16 7 16 18 20 18 20 16 34 16 34 2 32 33 2 32 33 2 32 33 36 37 38 36 37 38 36 37 38 14 34 14 34 3 22 3 22 20 23 20 23 19 23 19 23 4 5 4 158.3112 -23.5825 52.6804 173.1713 -69.3245 85.6939 152.8176 -57.1126 -154.4392 -87.3154 62.7544 -33.6267 33.497 -176.4332 -8.233 172.013 178.2033 -1.5506 35.6986 -88.8647 151.0117 -150.8836 84.5531 -35.5705 0.4639 -179.0917 -172.9389 7.5055 -143.1459 -1.0061 -4.8002 137.3395 4.2074 145.9898 -141.3931 0.3893 61.6218 -118.6803 -77.914 101.7838 -151.2786 28.4192 147.1613 0.5763 0.0543 -146.5307 -2.8674 179.0323 177.4126 -0.6877 2.3797 -176.7271 -177.9177 2.9755 0.2779 -179.9676 178.3066 -1.9388 -177.8526 1.2449 2.3924 -178.5102 178.3374 -0.6195 -2.5553 178.4878 -57.2163 -174.497 63.4157 66.4467 -50.834 -172.9213 -172.1028 70.6165 -51.4708 -176.1471 -56.7312 63.8229 62.4118 -178.1723 -57.6182 -57.7508 61.6651 -177.7808 -0.2146 178.7631 -179.3288 -0.3511 179.6665 0.116 -1.2402 179.2093 0.9431 -179.6201 -179.5073 -0.0705 179.3352 -0.036 -1.1576 179.4713 -173.7 5.7899 5.6917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 38 38 38 1.00e+00 60 F 0.000000 4.735923 0.000000 4.982024 6.025514 0.000000 7.765112 7.484721 2.914600 0.000000 8.476912 6.829159 4.350333 2.254401 0.000000 3.944192 2.832145 7.304942 9.378040 9.172471 0.000000 5.510695 2.816337 4.118535 4.817115 4.019721 5.247551 0.000000 2.900495 2.745730 6.510711 8.776630 8.741498 1.504353 4.910966 0.000000 3.838909 3.309058 7.414300 9.615089 9.459490 2.533978 5.641090 1.511197 0.000000 2.901987 4.169220 7.303590 9.790701 9.945516 2.553168 6.248727 1.502692 1.507177 0.000000 2.375385 2.362342 5.037207 7.291054 7.360019 2.472657 3.708927 1.494528 2.628029 2.652603 0.000000 3.627337 1.368142 4.794506 6.579573 6.298965 3.026538 2.424692 2.487788 3.357935 3.846420 1.396907 0.000000 4.126001 2.420882 3.635235 5.178053 4.942570 4.348050 1.385514 3.801338 4.658575 5.057612 2.449428 1.411178 0.000000 1.353632 3.633158 4.161951 6.756432 7.252789 3.591329 4.157810 2.567261 3.625271 3.195703 1.408313 2.391689 2.772743 0.000000 6.355088 2.446708 5.589586 6.062312 4.855200 5.101719 1.478145 5.069860 5.664394 6.496501 4.211470 2.819284 2.467972 5.037485 0.000000 3.633804 3.695487 2.357564 4.467453 4.853512 5.076805 2.418061 4.332083 5.263775 5.341894 2.838690 2.437247 1.406406 2.406312 3.760960 0.000000 5.948890 1.445447 6.271988 7.197164 6.149334 4.224801 2.424774 4.127532 4.431773 5.477951 3.620150 2.365370 2.746196 4.736918 1.526627 4.135115 0.000000 2.347652 4.157659 2.785815 5.446084 6.159087 4.754559 3.691268 3.833638 4.823043 4.545301 2.445330 2.789955 2.422523 1.376957 4.884765 1.403949 4.955738 0.000000 6.288065 4.174465 3.612203 3.593825 2.671707 6.526092 1.358737 6.133438 6.879263 7.408478 4.816853 3.660247 2.367501 4.967919 2.474956 2.753128 3.663582 4.156511 0.000000 4.853252 4.951912 1.241544 2.996378 3.748406 6.533714 2.879479 5.828155 6.718539 6.803163 4.334783 3.819700 2.531322 3.771090 4.351391 1.496276 5.085307 2.506293 2.440964 0.000000 6.830259 3.043054 6.208201 6.585806 5.395429 5.130399 2.489682 5.498388 6.325133 6.996952 4.758011 3.504121 3.285315 5.585405 1.532239 4.465032 2.551671 5.495485 3.259413 5.024926 0.000000 6.101767 5.083996 2.417641 2.407428 2.377286 7.126074 2.431723 6.576297 7.393263 7.712169 5.131526 4.250800 2.840015 4.894460 3.770775 2.488694 4.821023 3.784389 1.373095 1.460400 4.453551 0.000000 7.517472 6.541879 3.121463 1.254475 1.264898 8.652980 3.775657 8.124103 8.916083 9.244186 6.676147 5.784834 4.376641 6.369479 4.919143 3.972839 6.110987 5.172070 2.468264 2.679286 5.492881 1.548117 0.000000 4.572696 2.124285 7.241512 9.047745 8.618642 1.029700 4.650187 2.080872 2.950169 3.371273 2.658181 2.694978 3.978515 3.935299 4.283950 4.940676 3.408724 4.909834 5.965445 6.336855 4.242776 6.726419 8.220576 0.000000 3.793745 3.423463 7.173379 9.301363 9.241462 1.025102 5.472902 2.109892 3.383438 3.014800 2.737258 3.377570 4.526904 3.561761 5.448615 5.085835 4.818434 4.668813 6.664293 6.488379 5.272923 7.155557 8.655390 1.667994 0.000000 4.637125 3.579516 8.298589 10.388086 10.134518 1.024126 6.168836 2.118086 2.638107 2.670459 3.375275 3.956476 5.317104 4.466204 5.895464 6.069090 4.881873 5.697402 7.474954 7.536611 5.897129 8.118565 9.646192 1.658603 1.651870 0.000000 4.007496 3.399636 7.079543 9.202480 9.034183 3.431028 5.395680 2.215334 1.083938 2.240260 2.798418 3.340831 4.464588 3.662729 5.519043 5.023171 4.282065 4.673592 6.554196 6.391652 6.418577 7.030915 8.506793 3.675799 4.261821 3.666925 0.000000 4.840551 3.611371 8.373948 10.452025 10.125263 2.674084 6.212313 2.237642 1.086111 2.239368 3.496490 4.021348 5.381487 4.620454 5.987438 6.149956 4.627293 5.815383 7.510206 7.603761 6.552397 8.161559 9.677168 2.971743 3.628931 2.415162 1.826519 0.000000 3.575187 4.886426 8.208650 10.723689 10.882294 2.702264 7.125213 2.226120 2.236503 1.085513 3.526873 4.700876 5.957632 4.050530 7.273310 6.262487 6.235473 5.425191 8.315596 7.729762 7.616457 8.644899 10.183184 3.647614 3.029697 2.471325 3.132428 2.540756 0.000000 2.326585 4.744001 6.892521 9.521218 9.888322 3.457424 6.438890 2.210184 2.240965 1.081844 2.846296 4.145814 5.156890 2.918407 6.906191 5.171307 5.996807 4.186514 7.476661 6.551936 7.513871 7.598910 9.090576 4.248064 3.767364 3.705858 2.552933 3.132977 1.821761 0.000000 7.295156 3.364842 6.048700 6.068925 4.525888 6.109922 2.079245 6.025716 6.465727 7.407822 5.177756 3.783090 3.297831 5.962088 1.093931 4.477292 2.129707 5.700404 2.596370 4.815943 2.163838 3.960271 4.847864 5.267462 6.511498 6.855467 6.203913 6.743074 8.215630 7.793065 0.000000 6.754099 2.032870 7.330159 8.141785 6.929557 4.420422 3.385884 4.594971 4.770786 5.915949 4.381472 3.250647 3.782822 5.614640 2.171221 5.183630 1.089300 5.955513 4.559426 6.133456 2.748730 5.793714 7.012946 3.493839 5.071699 4.903506 4.737855 4.717704 6.548034 6.574979 2.544542 0.000000 6.053060 2.072407 6.258243 7.176672 6.145852 4.772389 2.707172 4.362939 4.377573 5.543668 3.839140 2.698443 2.975194 4.864015 2.172689 4.228517 1.094540 5.030621 3.797696 5.114617 3.497261 4.864481 6.109258 4.091490 5.462060 5.385732 3.969101 4.628997 6.397325 5.950825 2.419701 1.783976 0.000000 2.596640 5.240495 2.457522 5.343352 6.437300 5.658864 4.562957 4.711487 5.667068 5.209488 3.426309 3.872830 3.400679 2.146632 5.850252 2.149811 6.009313 1.082876 4.792517 2.691667 6.429842 4.129502 5.322317 5.902565 5.479754 6.571419 5.494525 6.698564 6.040161 4.675648 6.613543 7.023180 6.041219 0.000000 7.345783 4.771236 4.511569 3.821691 2.239079 7.278850 2.081091 6.991337 7.669117 8.311081 5.754504 4.504200 3.330320 6.014210 2.630956 3.837085 3.979154 5.240041 1.084542 3.419553 3.299965 2.110295 2.577241 6.614380 7.451516 8.189229 7.330944 8.209557 9.202694 8.441872 2.337633 4.708693 4.115058 5.867287 0.000000 7.660161 3.476518 7.284781 7.547529 6.167794 5.468219 3.428824 6.000743 6.691933 7.485632 5.479372 4.251858 4.241105 6.451920 2.163424 5.494648 2.819288 6.485459 4.192334 6.088501 1.093802 5.454768 6.411476 4.490395 5.689984 6.094201 6.829169 6.747768 8.030451 8.111065 2.481958 2.578384 3.778973 7.453595 4.057765 0.000000 7.337361 4.006141 6.019787 6.011385 4.758350 6.017716 2.727026 6.348639 7.262894 7.839922 5.454858 4.222952 3.683121 6.080489 2.171120 4.636691 3.494066 5.771425 3.036783 4.888837 1.092703 4.131028 4.940276 5.188646 6.040100 6.832541 7.323034 7.563019 8.478195 8.277100 2.516420 3.771307 4.323105 6.595472 2.896841 1.772415 0.000000 6.140036 2.736929 6.107325 6.886622 6.013782 4.304654 2.792274 4.822120 5.820983 6.320135 4.157824 3.098888 3.127660 4.987126 2.180178 4.234731 2.802653 5.049643 3.718879 4.998386 1.093321 4.723851 5.906841 3.475939 4.315899 5.096962 6.068215 6.067370 6.856873 6.868691 3.078544 3.040163 3.832967 5.988030 4.016939 1.774547 1.774350 0.000000 0.4843489 0.1784541 0.1379593 1 -1128.97254132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 3.29D+02 9.59D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 8.53D+01 9.14D-01. 114 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 5.69D-01 6.42D-02. 114 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 2.07D-03 4.27D-03. 114 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 4.86D-06 2.02D-04. 89 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 6.20D-09 5.99D-06. 25 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 6.30D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.80D-14 1.00D-09 XBig12= 6.30D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 687 with 117 vectors. Isotropic polarizability for W= 0.000000 258.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11930.800S 2018-04-17T14:10:47.000 -14.47639 -14.40483 -10.28960 -10.28743 -10.28024 -10.26266 -10.25706 -10.25314 -10.25310 -10.24452 -10.23474 -10.23066 -10.21866 -10.21813 -10.21222 -10.20136 -10.18997 -10.17596 -1.23141 -1.10011 -1.02645 -1.00628 -0.99474 -0.98338 -0.89604 -0.89446 -0.87352 -0.81729 -0.79384 -0.78100 -0.74127 -0.71588 -0.68194 -0.66276 -0.64494 -0.63886 -0.62807 -0.59813 -0.58766 -0.57700 -0.57070 -0.55271 -0.53960 -0.52797 -0.51601 -0.50961 -0.49551 -0.48634 -0.47676 -0.47300 -0.46164 -0.45933 -0.44621 -0.44383 -0.42499 -0.41878 -0.41302 -0.40047 -0.39770 -0.39364 -0.38791 -0.37974 -0.37668 -0.37154 -0.36142 -0.35677 -0.35261 -0.34766 -0.33442 -0.32756 -0.32344 -0.26303 -0.25205 -0.24078 -0.21324 -0.20825 -0.20519 -0.19169 -0.05407 -0.02678 0.01180 0.03383 0.05553 0.06183 0.07817 0.08909 0.09709 0.09977 0.10538 0.12030 0.12557 0.13079 0.13568 0.14180 0.15484 0.15676 0.16025 0.17377 0.17546 0.17979 0.18538 0.18925 0.19703 0.20829 0.21902 0.22219 0.22991 0.23631 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1.52989 1.55904 1.56319 1.57090 1.60017 1.61643 1.63829 1.64627 1.65871 1.68536 1.69565 1.70044 1.71049 1.71739 1.72495 1.73107 1.73608 1.74733 1.76588 1.77792 1.78480 1.79888 1.80535 1.81457 1.83180 1.83376 1.84575 1.84928 1.86007 1.86169 1.87023 1.87578 1.88717 1.89057 1.89912 1.90170 1.92615 1.93355 1.94353 1.95329 1.95360 1.96249 1.97096 1.98310 1.98804 1.99602 2.00996 2.01860 2.02526 2.04276 2.04485 2.06017 2.06730 2.07892 2.08977 2.09668 2.10295 2.10387 2.10783 2.12095 2.12287 2.13506 2.14837 2.15507 2.17196 2.17598 2.17941 2.18411 2.19979 2.22229 2.23913 2.25071 2.25853 2.26919 2.28565 2.29652 2.30077 2.31040 2.32215 2.33949 2.35276 2.36518 2.37857 2.38731 2.40148 2.40500 2.42055 2.42972 2.45774 2.46144 2.46845 2.47455 2.48716 2.49731 2.50559 2.52940 2.54699 2.56309 2.57082 2.57981 2.59465 2.60396 2.61453 2.62911 2.64177 2.67170 2.67880 2.68495 2.69011 2.70116 2.71125 2.72161 2.73477 2.74055 2.74483 2.76162 2.76574 2.77190 2.78551 2.78919 2.81880 2.82511 2.84316 2.86834 2.87101 2.88200 2.91509 2.93188 2.94147 2.94928 2.95496 2.97236 2.98967 3.00565 3.01637 3.04803 3.06777 3.11688 3.13445 3.13922 3.14585 3.20354 3.20864 3.24920 3.26338 3.27832 3.29930 3.34448 3.35851 3.35937 3.37290 3.38811 3.39151 3.44441 3.45969 3.49623 3.57054 3.60858 3.66069 3.90837 3.99716 4.04511 4.08619 4.11041 4.14808 4.19877 4.25413 4.31911 4.36138 4.41446 4.43294 4.46887 4.49557 4.54313 4.55151 4.58995 4.61281 4.68982 4.69564 4.83697 4.96356 5.54309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F O O O O N N 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 H -0.294763 -0.575470 -0.582686 -0.647038 -0.666337 -0.523362 -0.564383 0.069794 -0.211509 -0.227717 -0.035619 0.334161 0.326609 0.325671 0.010241 0.020210 0.023533 -0.196897 0.105518 0.351271 -0.308634 -0.099227 0.484550 0.377155 0.378331 0.373127 0.162268 0.156768 0.156765 0.161958 0.154675 0.154344 0.152168 0.120397 0.140707 0.132713 0.132195 0.128512 -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 20 21 22 23 F O O O O N N C C C C C C C C C C C C C C C C -0.294763 -0.575470 -0.582686 -0.647038 -0.666337 0.605252 -0.564383 0.069794 0.107527 0.091007 -0.035619 0.334161 0.326609 0.325671 0.164916 0.020210 0.330045 -0.076501 0.246225 0.351271 0.084787 -0.099227 0.484550 0.00000 336.196 7.111 302.470 -2.496 0.458 136.260 366.865 16.736 397.855 -6.122 5.316 161.396 -0.0005 0.0008 0.0010 4.0167 8.6310 11.8944 33.6774 55.6781 58.7689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7684 55.6264 58.3740 80.8387 82.1634 102.4312 127.3023 162.1046 184.6458 195.3429 221.7647 229.1071 243.3115 254.9559 274.0892 288.5979 313.3413 321.8769 338.4671 359.9183 393.7629 403.3113 415.9664 422.2235 439.6251 453.8639 482.8562 491.0861 540.1511 548.1711 575.9051 607.7798 642.3710 652.9850 689.7966 729.5552 739.4543 745.7120 755.6584 773.5793 809.2149 813.9536 845.2817 873.2715 894.3083 899.3715 904.7924 933.6787 938.4750 973.1146 973.6964 981.5285 1002.0872 1054.6194 1065.6790 1074.0096 1089.2336 1104.7738 1125.6108 1147.4038 1157.4241 1164.5970 1174.0827 1196.0643 1198.0817 1253.7297 1273.0526 1289.1099 1320.1653 1329.7349 1355.9328 1365.1777 1377.3400 1386.1696 1402.3450 1408.5305 1423.0861 1433.8351 1485.7744 1495.1563 1497.3941 1500.2363 1508.6046 1509.9931 1523.7354 1539.0198 1582.3965 1637.3400 1657.2556 1661.4376 1671.0480 1678.6699 1713.2977 3060.0198 3077.4861 3093.5963 3137.6328 3143.6045 3158.0651 3168.1398 3168.1887 3219.8330 3239.7369 3248.6661 3268.5181 3371.3412 3470.3561 3514.2978 10.6736 3.2915 6.1019 4.1227 11.4027 4.2504 4.8208 5.7359 7.0214 4.5471 1.1538 4.7331 4.0850 4.9567 1.3305 4.8520 3.4754 2.3930 4.5162 4.6797 4.9974 6.2190 4.7252 3.5377 4.5590 5.2644 4.6835 4.7782 4.8909 7.2584 5.8491 5.5148 5.5044 6.7379 5.9317 7.7934 4.2595 6.4376 8.3707 1.2495 6.7742 2.9411 4.2513 3.3812 1.4190 2.4108 2.5959 2.0138 2.4437 1.7687 1.4746 2.1196 2.4077 3.1757 1.5093 1.9115 1.7683 1.3872 3.1621 1.8832 1.9839 1.9548 1.6777 1.8258 1.4917 2.9719 3.6197 1.2598 3.2738 2.4546 9.2300 1.6987 2.3260 3.1036 2.4534 4.0586 1.5829 1.6933 1.1071 1.5013 1.5384 1.0872 1.6856 1.1556 3.4803 1.3657 7.2377 7.6222 6.7573 1.1100 1.2194 4.8027 12.1300 1.0352 1.0669 1.0856 1.1032 1.1039 1.0558 1.0988 1.0642 1.0906 1.0910 1.1185 1.1145 1.0424 1.0826 1.0928 0.0068 0.0060 0.0123 0.0159 0.0454 0.0263 0.0460 0.0888 0.1410 0.1022 0.0334 0.1464 0.1425 0.1898 0.0589 0.2381 0.2010 0.1461 0.3048 0.3572 0.4565 0.5960 0.4817 0.3716 0.5191 0.6389 0.6434 0.6789 0.8408 1.2851 1.1430 1.2003 1.3382 1.6927 1.6629 2.4440 1.3722 2.1092 2.8162 0.4405 2.6136 1.1481 1.7897 1.5192 0.6687 1.1489 1.2521 1.0343 1.2681 0.9868 0.8237 1.2031 1.4245 2.0810 1.0099 1.2991 1.2361 0.9976 2.3605 1.4608 1.5658 1.5620 1.3626 1.5389 1.2615 2.7523 3.4563 1.2335 3.3617 2.5572 9.9984 1.8653 2.5999 3.5136 2.8427 4.7441 1.8887 2.0510 1.4400 1.9774 2.0324 1.4418 2.2603 1.5524 4.7609 1.9059 10.6778 12.0395 10.9346 1.8052 2.0062 7.9739 20.9786 5.7110 5.9534 6.1214 6.3989 6.4274 6.2039 6.4980 6.2938 6.6619 6.7469 6.9551 7.0151 6.9808 7.6818 7.9521 1.3301 7.3390 3.0802 3.8783 1.2977 6.8085 2.8551 5.8870 7.0682 18.6867 2.3625 14.5774 25.4776 7.9169 4.6103 2.5070 14.0785 1.6495 9.8182 1.7001 1.9550 5.6593 11.8702 7.7368 0.8766 3.1322 7.7751 6.8063 15.1993 37.4705 8.6754 16.0842 14.4117 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