Gaussian 16 GINC-OCTOPUS GMALLOCI difloxacinopt 6-31G** ES64L-G16RevA.03 14-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 (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 380.2398063999997 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.358,-3.3723,.1414;.9917,5.9649,.1871;2.6589,-3.5438,.1428;5.0392,-2.8226,-.7219;5.7347,-.8927,.2889;-3.0389,-.6906,-.0461;-5.7182,.2931,.0677;1.7401,.4505,-.0485;-3.9017,-1.0345,1.0911;-3.4054,.5275,-.7748;-5.3747,-.9974,.6779;-4.895,.5152,-1.1272;-1.7006,-1.0974,-.0027;-.683,-.14,-.0537;.6733,-.5116,.0021;-7.1397,.3371,-.273;-1.3876,-2.4488,.0912;.9656,-1.8917,.0679;-.0556,-2.8505,.1209;2.3748,-2.3556,.0571;3.044,-.0366,-.1127;3.4239,-1.3189,-.0712;1.548,1.8696,.0122;1.5457,2.5283,1.2457;1.3607,2.6061,-1.1619;4.8548,-1.6225,-.1323;1.358,3.9092,1.3048;1.1732,3.9871,-1.103;1.1719,4.6388,.1304;-3.6623,-2.0674,1.3439;-3.7519,-.2446,1.8271;-3.2439,1.3498,-.0777;-2.8501,.4905,-1.712;-5.9669,-1.0589,1.5909;-5.5073,-1.7402,-.1087;-5.0671,-.3494,-1.7683;-5.1508,1.5145,-1.4795;-.9514,.9131,-.1383;-7.7322,.3554,.6417;-7.3457,1.2339,-.8573;-7.4008,-.5452,-.8573;.1867,-3.9113,.1854;3.8671,.6717,-.2069;1.691,1.9624,2.1659;1.3609,2.1012,-2.1279;1.3567,4.4181,2.2687;1.0277,4.5569,-2.0207; g16 Output=mol.log NProcShared=12 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 difloxacin 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 23 23 24 24 25 25 27 27 28 28 17 29 20 26 26 9 10 13 11 12 16 15 21 23 11 30 31 12 32 33 34 35 36 37 14 17 15 38 18 39 40 41 19 19 20 42 22 22 43 26 24 25 27 44 28 45 29 46 29 47 1.3405 1.3395 1.2247 1.3498 1.2183 1.4683 1.466 1.3994 1.4682 1.4679 1.4624 1.4374 1.3934 1.4333 1.5303 1.09 1.09 1.5308 1.09 1.09 1.09 1.09 1.09 1.09 1.3981 1.3903 1.4074 1.09 1.4122 1.09 1.09 1.09 1.3916 1.4018 1.4836 1.09 1.4805 1.338 1.09 1.464 1.3984 1.3986 1.3949 1.09 1.3949 1.09 1.3951 1.09 1.395 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 9 10 11 11 12 15 15 21 6 6 6 11 11 30 6 6 6 12 12 32 7 7 7 9 9 34 7 7 7 10 10 36 6 6 14 13 13 15 8 8 14 7 7 7 39 39 40 1 1 13 15 15 19 17 17 18 3 3 18 8 8 22 20 20 21 8 8 24 23 23 27 23 23 28 4 4 5 24 24 29 25 25 29 2 2 27 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 13 12 16 16 21 23 23 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 14 17 17 15 38 38 14 18 18 39 40 41 40 41 41 13 19 19 19 20 20 18 42 42 18 22 22 22 43 43 21 26 26 24 25 25 27 44 44 28 45 45 5 22 22 29 46 46 29 47 47 27 28 28 115.6384 118.0242 119.738 109.8824 110.5286 110.5431 117.5245 124.1742 118.2601 110.5369 105.8123 105.8125 107.2772 107.2768 119.9999 110.5507 105.7753 105.7753 107.3071 107.3071 119.9997 111.0215 105.6992 105.6992 107.1821 107.182 119.9999 111.0717 105.6782 105.6781 107.1811 107.1813 119.9999 119.726 119.9953 120.2787 121.2762 119.0254 119.6985 122.4857 120.1396 117.3441 109.4714 109.4712 109.4711 109.4713 109.4713 109.4711 120.6084 119.5536 119.8353 121.2921 120.12 118.5787 119.9384 119.6691 120.3924 121.5465 121.4034 117.0488 126.8181 118.9097 114.2722 118.2013 123.4351 118.3554 120.2618 120.2501 119.4881 120.2608 119.9949 119.7443 120.2588 120.0015 119.7397 125.8003 109.6415 124.5582 120.0029 119.9913 120.0058 119.9981 119.9982 120.0037 120.0051 120.0036 119.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 16 16 16 11 11 11 16 16 16 11 11 11 12 12 12 21 21 23 23 15 15 23 23 15 15 21 21 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 17 17 6 6 14 14 13 13 38 38 8 8 14 14 1 1 13 13 15 15 20 20 15 15 19 19 3 3 18 18 8 8 43 43 20 20 21 21 8 8 25 25 8 8 24 24 23 23 44 44 23 23 45 45 24 24 46 46 25 25 47 47 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 21 21 21 21 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 11 30 31 11 30 31 12 32 33 12 32 33 14 17 14 17 9 34 35 9 34 35 10 36 37 10 36 37 39 40 41 39 40 41 14 18 14 18 22 43 22 43 24 25 24 25 7 34 35 7 34 35 7 34 35 7 36 37 7 36 37 7 36 37 15 38 15 38 1 19 1 19 8 18 8 18 19 20 19 20 18 42 18 42 17 42 17 42 3 22 3 22 21 26 21 26 20 26 20 26 4 5 4 5 27 44 27 44 28 45 28 45 29 46 29 46 29 47 29 47 2 28 2 28 2 27 2 27 49.6338 165.4647 -66.1968 -158.8757 -43.0448 85.2937 -49.5854 66.2672 -165.4379 159.4432 -84.7042 43.5908 -120.0053 59.9736 30.2869 -149.7342 60.0431 175.9398 -55.8534 -177.6891 -61.7925 66.4143 -60.0155 55.8932 -175.9244 177.7254 -66.3659 61.8165 68.4919 -171.5079 -51.5081 -169.6285 -49.6283 70.3714 -174.0897 3.8448 8.2918 -173.7737 -3.3046 176.6952 174.4585 -5.5417 89.9946 -89.9719 -87.6076 92.4259 -53.8122 -168.7888 61.1643 -168.7255 76.2979 -53.749 61.1011 -53.8755 176.0777 53.7747 -61.2025 168.7518 -61.1186 -176.0957 53.8586 168.6679 53.6907 -76.355 179.3102 -0.6895 -0.6687 179.3316 -0.0217 179.3709 179.9571 -0.6502 179.9878 1.9987 -0.0124 -178.0015 179.8696 -1.2504 -2.0918 176.7881 179.9556 -0.0444 0.5565 -179.4435 0.8528 -179.1472 -178.044 1.956 178.3632 -2.04 -2.7267 176.8701 -177.6787 1.2582 2.7238 -178.3393 -0.0535 -179.0454 179.9467 0.9548 31.078 -148.945 -149.9867 29.9903 -179.9637 0.0363 0.0031 -179.9969 179.9744 -0.0258 0.0076 -179.9926 -0.0154 179.9846 179.9846 -0.0154 -0.0061 179.9939 179.9942 -0.0059 -179.9973 0.017 0.0027 -179.983 -179.992 -0.0063 0.008 179.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 47 1.00e+00 60 F Berny optimization. local minimum Step number 82 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00235 0.00490 0.00605 0.00717 0.00765 0.00932 0.01053 0.01133 0.01319 0.01498 0.01554 0.01741 0.01802 0.01838 0.01910 0.02007 0.02048 0.02080 0.02092 0.02131 0.02149 0.02151 0.02156 0.02156 0.02159 0.02176 0.02237 0.02321 0.02554 0.02684 0.02946 0.03116 0.04390 0.04497 0.04562 0.04854 0.05427 0.05523 0.05626 0.06097 0.07134 0.07513 0.07846 0.08337 0.08871 0.08944 0.09091 0.09345 0.09674 0.11746 0.12277 0.12518 0.14117 0.14557 0.15138 0.15771 0.15869 0.15889 0.15975 0.16004 0.16040 0.16121 0.16224 0.17576 0.19827 0.20377 0.20458 0.20876 0.21333 0.22179 0.22733 0.22815 0.23216 0.23474 0.24067 0.24199 0.24370 0.24806 0.25116 0.25302 0.26241 0.27024 0.27946 0.28884 0.29562 0.30755 0.32054 0.33193 0.34160 0.34457 0.34676 0.34737 0.34763 0.34781 0.34798 0.34808 0.34810 0.34812 0.34813 0.34815 0.34816 0.34834 0.34835 0.34927 0.34960 0.35399 0.35948 0.36321 0.37183 0.37520 0.38115 0.38871 0.39943 0.40969 0.41805 0.42083 0.42157 0.43929 0.44531 0.45030 0.45441 0.46176 0.46215 0.46437 0.46952 0.47750 0.48813 0.50307 0.53619 0.54736 0.57047 0.63470 0.78289 0.89020 -2.27248526e-12 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.57186 2.55189 2.35135 2.37303 2.39051 2.78881 2.76698 2.64814 2.76372 2.76255 2.75508 2.64047 2.58555 2.72503 2.88207 2.05642 2.08319 2.88738 2.08500 2.06581 2.07029 2.09313 2.09303 2.07010 2.64192 2.68477 2.66151 2.04194 2.66379 2.06842 2.06847 2.09030 2.58878 2.66066 2.80702 2.04811 2.76115 2.58676 2.04709 2.92004 2.64166 2.64093 2.63465 2.04990 2.63519 2.04991 2.62802 2.04850 2.62750 2.04848 1.94256 2.04930 2.05318 1.91620 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2.04194 2.66379 2.06842 2.06847 2.09030 2.58877 2.66066 2.80702 2.04811 2.76115 2.58676 2.04709 2.92004 2.64166 2.64093 2.63465 2.04990 2.63519 2.04991 2.62802 2.04850 2.62750 2.04848 1.94256 2.04930 2.05318 1.91620 1.94967 1.94830 2.08861 2.12244 2.07212 1.92562 1.91109 1.91799 1.91221 1.90682 1.88973 1.92083 1.94694 1.90244 1.90566 1.90113 1.88601 1.93173 1.90096 1.94822 1.90110 1.90380 1.87669 1.93704 1.94778 1.90142 1.90151 1.89884 1.87566 2.14932 2.10114 2.03117 2.12055 2.08639 2.07617 2.11471 2.06003 2.10838 1.91494 1.91545 1.97373 1.88900 1.88427 1.88429 2.07023 2.06976 2.14295 2.05420 2.14847 2.08042 2.10878 2.10318 2.07081 2.08383 2.19953 1.99973 2.19945 2.01954 2.06419 2.06903 2.19555 2.01859 2.09047 2.08964 2.10291 2.09406 2.08986 2.09926 2.09418 2.08941 2.09959 2.21573 2.05517 2.01197 2.06888 2.12087 2.09343 2.06878 2.12076 2.09364 2.07263 2.07300 2.13756 0.97777 3.08371 -1.12591 -2.86645 -0.76051 1.31305 -0.97576 1.14227 -3.05970 2.87018 -1.29497 0.78624 -2.20266 1.00104 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Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000029 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.298398e-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 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 23 23 24 24 25 25 27 27 28 28 17 29 20 26 26 9 10 13 11 12 16 15 21 23 11 30 31 12 32 33 34 35 36 37 14 17 15 38 18 39 40 41 19 19 20 42 22 22 43 26 24 25 27 44 28 45 29 46 29 47 1.361 1.3504 1.2443 1.2558 1.265 1.4758 1.4642 1.4013 1.4625 1.4619 1.4579 1.3973 1.3682 1.442 1.5251 1.0882 1.1024 1.5279 1.1033 1.0932 1.0956 1.1076 1.1076 1.0955 1.398 1.4207 1.4084 1.0805 1.4096 1.0946 1.0946 1.1061 1.3699 1.408 1.4854 1.0838 1.4611 1.3689 1.0833 1.5452 1.3979 1.3975 1.3942 1.0848 1.3945 1.0848 1.3907 1.084 1.3904 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 9 10 11 11 12 15 15 21 6 6 6 11 11 30 6 6 6 12 12 32 7 7 7 9 9 34 7 7 7 10 10 36 6 6 14 13 13 15 8 8 14 7 7 7 39 39 40 1 1 13 15 15 19 17 17 18 3 3 18 8 8 22 20 20 21 8 8 24 23 23 27 23 23 28 4 4 5 24 24 29 25 25 29 2 2 27 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 13 12 16 16 21 23 23 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 14 17 17 15 38 38 14 18 18 39 40 41 40 41 41 13 19 19 19 20 20 18 42 42 18 22 22 22 43 43 21 26 26 24 25 25 27 44 44 28 45 45 5 22 22 29 46 46 29 47 47 27 28 28 111.3005 117.4161 117.6386 109.7899 111.7077 111.6292 119.6684 121.6068 118.7239 110.3299 109.4974 109.8926 109.5614 109.2528 108.2734 110.0553 111.5513 109.0019 109.1862 108.9268 108.0607 110.6801 108.9169 111.6247 108.9251 109.0798 107.5266 110.9843 111.5997 108.9435 108.9486 108.7954 107.4674 123.147 120.3864 116.3775 121.4987 119.5416 118.9559 121.1642 118.0309 120.8012 109.7179 109.7469 113.0866 108.232 107.9609 107.9618 118.6156 118.5887 122.7819 117.6967 123.0984 119.1994 120.8243 120.5035 118.6488 119.3944 126.0241 114.576 126.0193 115.7108 118.2692 118.5469 125.7955 115.6568 119.7749 119.7273 120.4879 119.9808 119.7401 120.2789 119.9878 119.7142 120.2979 126.9517 117.7528 115.2774 118.5378 121.5169 119.9447 118.5324 121.5109 119.9567 118.7527 118.7743 122.473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 16 16 16 11 11 11 16 16 16 11 11 11 12 12 12 21 21 23 23 15 15 23 23 15 15 21 21 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 17 17 6 6 14 14 13 13 38 38 8 8 14 14 1 1 13 13 15 15 20 20 15 15 19 19 3 3 18 18 8 8 43 43 20 20 21 21 8 8 25 25 8 8 24 24 23 23 44 44 23 23 45 45 24 24 46 46 25 25 47 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 21 21 21 21 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 11 30 31 11 30 31 12 32 33 12 32 33 14 17 14 17 9 34 35 9 34 35 10 36 37 10 36 37 39 40 41 39 40 41 14 18 14 18 22 43 22 43 24 25 24 25 7 34 35 7 34 35 7 34 35 7 36 37 7 36 37 7 36 37 15 38 15 38 1 19 1 19 8 18 8 18 19 20 19 20 18 42 18 42 17 42 17 42 3 22 3 22 21 26 21 26 20 26 20 26 4 5 4 5 27 44 27 44 28 45 28 45 29 46 29 46 29 47 29 47 2 28 2 28 2 27 2 56.0223 176.6838 -64.5098 -164.2356 -43.5741 75.2323 -55.907 65.4474 -175.3077 164.4492 -74.1964 45.0485 -126.2032 57.355 10.9816 -165.4602 58.5495 178.2736 -63.1518 -177.0564 -57.3322 61.2424 -58.7774 62.9519 -178.5447 176.7828 -61.4878 57.0155 58.855 177.6565 -61.7333 -177.7866 -58.9851 61.625 -179.202 1.4928 0.4578 -178.8474 0.0444 -179.6513 -179.6252 0.679 86.5987 -94.5374 -93.7383 85.1255 -57.1309 -176.8501 66.0555 -177.754 62.5268 -54.5676 63.784 -55.9352 -173.0295 57.4704 -65.7964 177.3261 -65.2865 171.4467 54.5692 176.9168 53.6499 -63.2276 -176.3975 4.3212 0.1764 -179.1048 -0.8436 177.785 -177.5184 1.1101 179.6428 -1.0712 -1.0718 178.2142 -179.9925 -0.8526 0.6997 179.8395 177.1286 -1.0886 -1.5003 -179.7175 0.5538 178.8034 -178.6207 -0.3711 178.0172 -1.1833 -2.8553 177.9442 -176.5339 3.8063 2.6049 -177.055 -2.2178 177.4761 177.4709 -2.8351 14.0677 -167.3664 -165.6008 12.9651 178.8305 -0.9941 -0.0246 -179.8492 -178.6961 1.1521 0.1595 -179.9922 -0.0698 -179.8186 179.7539 0.0051 -0.1947 179.7822 179.958 -0.0651 -179.9084 0.0314 -0.1556 179.7842 -179.9591 0.1011 0.0636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 380.2398063999997 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Gaussian 16 GINC-OCTOPUS GMALLOCI difloxacin 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 0 0 0 0 0 0 0 0 0 380.2398063999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2923,-3.4072,.0129;.8093,5.836,-.1629;2.6702,-3.641,.1719;5.4024,-2.737,-.3193;5.6845,-.5439,.1253;-3.0404,-.7301,-.0875;-5.7039,.3115,.1901;1.7399,.3669,-.0245;-3.948,-1.2227,.9668;-3.3497,.6539,-.4517;-5.4006,-1.0795,.5249;-4.8134,.7698,-.8748;-1.6897,-1.0921,.003;-.646,-.162,-.0159;.7023,-.5685,.002;-7.106,.4862,-.1695;-1.3139,-2.4616,.0449;1.0436,-1.9349,.0624;-.0075,-2.8713,.0886;2.4473,-2.4203,.0802;3.039,-.0624,-.0226;3.456,-1.366,.0026;1.4786,1.7846,-.0613;1.2843,2.4859,1.1322;1.4453,2.4515,-1.289;4.9848,-1.5809,-.0626;1.0556,3.8609,1.103;1.2201,3.8271,-1.3291;1.0286,4.5039,-.1298;-3.7313,-2.269,1.173;-3.792,-.6481,1.8946;-3.1586,1.3459,.3861;-2.7139,.9522,-1.2894;-6.0544,-1.3983,1.3442;-5.5866,-1.7556,-.3326;-4.9645,.1939,-1.8087;-5.0347,1.8195,-1.0963;-.8739,.8941,-.0331;-7.7428,.1707,.6629;-7.3067,1.5428,-.3729;-7.4002,-.0951,-1.0634;.2375,-3.9268,.1151;3.7915,.7167,-.0381;1.3151,1.9565,2.0785;1.5976,1.8949,-2.2076;.9046,4.4297,2.0134;1.1927,4.3696,-2.2672; difloxacin 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 23 23 24 24 25 25 27 27 28 28 17 29 20 26 26 9 10 13 11 12 16 15 21 23 11 30 31 12 32 33 34 35 36 37 14 17 15 38 18 39 40 41 19 19 20 42 22 22 43 26 24 25 27 44 28 45 29 46 29 47 1.361 1.3504 1.2443 1.2558 1.265 1.4758 1.4642 1.4013 1.4625 1.4619 1.4579 1.3973 1.3682 1.442 1.5251 1.0882 1.1024 1.5279 1.1033 1.0932 1.0956 1.1076 1.1076 1.0955 1.398 1.4207 1.4084 1.0805 1.4096 1.0946 1.0946 1.1061 1.3699 1.408 1.4854 1.0838 1.4611 1.3689 1.0833 1.5452 1.3979 1.3975 1.3942 1.0848 1.3945 1.0848 1.3907 1.084 1.3904 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 9 10 11 11 12 15 15 21 6 6 6 11 11 30 6 6 6 12 12 32 7 7 7 9 9 34 7 7 7 10 10 36 6 6 14 13 13 15 8 8 14 7 7 7 39 39 40 1 1 13 15 15 19 17 17 18 3 3 18 8 8 22 20 20 21 8 8 24 23 23 27 23 23 28 4 4 5 24 24 29 25 25 29 2 2 27 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 13 12 16 16 21 23 23 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 14 17 17 15 38 38 14 18 18 39 40 41 40 41 41 13 19 19 19 20 20 18 42 42 18 22 22 22 43 43 21 26 26 24 25 25 27 44 44 28 45 45 5 22 22 29 46 46 29 47 47 27 28 28 111.3005 117.4161 117.6386 109.7899 111.7077 111.6292 119.6684 121.6068 118.7239 110.3299 109.4974 109.8926 109.5614 109.2528 108.2734 110.0553 111.5513 109.0019 109.1862 108.9268 108.0607 110.6801 108.9169 111.6247 108.9251 109.0798 107.5266 110.9843 111.5997 108.9435 108.9486 108.7954 107.4674 123.147 120.3864 116.3775 121.4987 119.5416 118.9559 121.1642 118.0309 120.8012 109.7179 109.7469 113.0866 108.232 107.9609 107.9618 118.6156 118.5887 122.7819 117.6967 123.0984 119.1994 120.8243 120.5035 118.6488 119.3944 126.0241 114.576 126.0193 115.7108 118.2692 118.5469 125.7955 115.6568 119.7749 119.7273 120.4879 119.9808 119.7401 120.2789 119.9878 119.7142 120.2979 126.9517 117.7528 115.2774 118.5378 121.5169 119.9447 118.5324 121.5109 119.9567 118.7527 118.7743 122.473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 16 16 16 11 11 11 16 16 16 11 11 11 12 12 12 21 21 23 23 15 15 23 23 15 15 21 21 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 17 17 6 6 14 14 13 13 38 38 8 8 14 14 1 1 13 13 15 15 20 20 15 15 19 19 3 3 18 18 8 8 43 43 20 20 21 21 8 8 25 25 8 8 24 24 23 23 44 44 23 23 45 45 24 24 46 46 25 25 47 47 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 21 21 21 21 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 11 30 31 11 30 31 12 32 33 12 32 33 14 17 14 17 9 34 35 9 34 35 10 36 37 10 36 37 39 40 41 39 40 41 14 18 14 18 22 43 22 43 24 25 24 25 7 34 35 7 34 35 7 34 35 7 36 37 7 36 37 7 36 37 15 38 15 38 1 19 1 19 8 18 8 18 19 20 19 20 18 42 18 42 17 42 17 42 3 22 3 22 21 26 21 26 20 26 20 26 4 5 4 5 27 44 27 44 28 45 28 45 29 46 29 46 29 47 29 47 2 28 2 28 2 27 2 27 56.0223 176.6838 -64.5098 -164.2356 -43.5741 75.2323 -55.907 65.4474 -175.3077 164.4492 -74.1964 45.0485 -126.2032 57.355 10.9816 -165.4602 58.5495 178.2736 -63.1518 -177.0564 -57.3322 61.2424 -58.7774 62.9519 -178.5447 176.7828 -61.4878 57.0155 58.855 177.6565 -61.7333 -177.7866 -58.9851 61.625 -179.202 1.4928 0.4578 -178.8474 0.0444 -179.6513 -179.6252 0.679 86.5987 -94.5374 -93.7383 85.1255 -57.1309 -176.8501 66.0555 -177.754 62.5268 -54.5676 63.784 -55.9352 -173.0295 57.4704 -65.7964 177.3261 -65.2865 171.4467 54.5692 176.9168 53.6499 -63.2276 -176.3975 4.3212 0.1764 -179.1048 -0.8436 177.785 -177.5184 1.1101 179.6428 -1.0712 -1.0718 178.2142 -179.9925 -0.8526 0.6997 179.8395 177.1286 -1.0886 -1.5003 -179.7175 0.5538 178.8034 -178.6207 -0.3711 178.0172 -1.1833 -2.8553 177.9442 -176.5339 3.8063 2.6049 -177.055 -2.2178 177.4761 177.4709 -2.8351 14.0677 -167.3664 -165.6008 12.9651 178.8305 -0.9941 -0.0246 -179.8492 -178.6961 1.1521 0.1595 -179.9922 -0.0698 -179.8186 179.7539 0.0051 -0.1947 179.7822 179.958 -0.0651 -179.9084 0.0314 -0.1556 179.7842 -179.9591 0.1011 0.0636 -179.8762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00275 0.00475 0.00558 0.00689 0.00754 0.00795 0.00950 0.01051 0.01336 0.01405 0.01637 0.01665 0.01744 0.01765 0.01769 0.01802 0.01849 0.01905 0.02051 0.02080 0.02121 0.02179 0.02330 0.02424 0.02433 0.02516 0.02671 0.02731 0.02974 0.03045 0.03353 0.03569 0.04178 0.04445 0.04506 0.04567 0.04682 0.04799 0.05835 0.06267 0.06273 0.06339 0.07097 0.07665 0.08182 0.08498 0.09133 0.09218 0.09440 0.10096 0.10416 0.10813 0.11346 0.11449 0.11884 0.12081 0.12157 0.12270 0.13096 0.13451 0.15732 0.16875 0.17064 0.17104 0.17365 0.18169 0.18293 0.18585 0.18716 0.19120 0.19249 0.19281 0.19954 0.20219 0.20617 0.20862 0.21176 0.21339 0.22038 0.22261 0.23025 0.23236 0.25282 0.26172 0.27279 0.28100 0.28480 0.28799 0.29799 0.30089 0.30357 0.30539 0.31678 0.31841 0.32164 0.33048 0.33258 0.33622 0.33653 0.33765 0.34173 0.34389 0.34880 0.34977 0.35267 0.36213 0.36342 0.36441 0.36604 0.36662 0.36685 0.36845 0.37213 0.37949 0.38409 0.39342 0.40319 0.40604 0.41882 0.42809 0.43570 0.45160 0.45638 0.46987 0.47304 0.47894 0.49276 0.50178 0.52012 0.52311 0.52460 0.57049 0.73586 0.75192 Angle between quadratic step and forces= 80.01 degrees. 1 2 0.00000723 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.57186 2.55189 2.35135 2.37303 2.39051 2.78881 2.76698 2.64814 2.76372 2.76255 2.75508 2.64047 2.58555 2.72503 2.88207 2.05642 2.08319 2.88738 2.08500 2.06581 2.07029 2.09313 2.09303 2.07010 2.64192 2.68477 2.66151 2.04194 2.66379 2.06842 2.06847 2.09030 2.58878 2.66066 2.80702 2.04811 2.76115 2.58676 2.04709 2.92004 2.64166 2.64093 2.63465 2.04990 2.63519 2.04991 2.62802 2.04850 2.62750 2.04848 1.94256 2.04930 2.05318 1.91620 1.94967 1.94830 2.08861 2.12244 2.07212 1.92562 1.91109 1.91799 1.91221 1.90682 1.88973 1.92083 1.94694 1.90244 1.90566 1.90113 1.88601 1.93173 1.90096 1.94822 1.90110 1.90380 1.87669 1.93704 1.94778 1.90142 1.90151 1.89884 1.87566 2.14932 2.10114 2.03117 2.12055 2.08639 2.07617 2.11471 2.06003 2.10838 1.91494 1.91545 1.97373 1.88901 1.88427 1.88429 2.07023 2.06976 2.14295 2.05419 2.14847 2.08042 2.10878 2.10318 2.07081 2.08383 2.19953 1.99973 2.19945 2.01953 2.06419 2.06903 2.19555 2.01859 2.09047 2.08964 2.10291 2.09406 2.08986 2.09926 2.09418 2.08941 2.09959 2.21573 2.05517 2.01197 2.06888 2.12087 2.09343 2.06878 2.12076 2.09364 2.07263 2.07300 2.13756 0.97777 3.08371 -1.12591 -2.86645 -0.76051 1.31305 -0.97576 1.14227 -3.05970 2.87018 -1.29497 0.78625 -2.20266 1.00103 0.19166 -2.88782 1.02188 3.11146 -1.10221 -3.09022 -1.00064 1.06888 -1.02586 1.09872 -3.11619 3.08544 -1.07316 0.99511 1.02721 3.10069 -1.07745 -3.10296 -1.02948 1.07556 -3.12767 0.02605 0.00799 -3.12148 0.00078 -3.13551 -3.13505 0.01185 1.51143 -1.64999 -1.63604 1.48572 -0.99712 -3.08662 1.15289 -3.10239 1.09130 -0.95238 1.11324 -0.97625 -3.01994 1.00305 -1.14836 3.09492 -1.13946 2.99231 0.95241 3.08778 0.93637 -1.10353 -3.07872 0.07542 0.00308 -3.12597 -0.01472 3.10293 -3.09828 0.01938 3.13536 -0.01870 -0.01871 3.11042 -3.14146 -0.01488 0.01221 3.13879 3.09148 -0.01900 -0.02619 -3.13666 0.00967 3.12071 -3.11752 -0.00648 3.10699 -0.02065 -0.04983 3.10571 -3.08110 0.06643 0.04546 -3.09019 -0.03871 3.09754 3.09745 -0.04948 0.24553 -2.92109 -2.89028 0.22628 3.12118 -0.01735 -0.00043 -3.13896 -3.11884 0.02011 0.00278 -3.14146 -0.00122 -3.13843 3.13730 0.00009 -0.00340 3.13779 3.14086 -0.00114 -3.13999 0.00055 -0.00272 3.13783 -3.14088 0.00176 0.00111 -3.13943 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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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2.12244 2.07212 1.92562 1.91109 1.91799 1.91221 1.90682 1.88973 1.92083 1.94694 1.90244 1.90566 1.90113 1.88601 1.93173 1.90096 1.94822 1.90110 1.90380 1.87669 1.93704 1.94778 1.90142 1.90151 1.89884 1.87566 2.14932 2.10114 2.03117 2.12055 2.08639 2.07617 2.11471 2.06003 2.10838 1.91494 1.91545 1.97373 1.88901 1.88427 1.88429 2.07023 2.06976 2.14295 2.05420 2.14847 2.08042 2.10878 2.10318 2.07081 2.08383 2.19953 1.99973 2.19945 2.01954 2.06419 2.06903 2.19555 2.01859 2.09047 2.08964 2.10291 2.09406 2.08986 2.09926 2.09418 2.08941 2.09959 2.21573 2.05517 2.01197 2.06888 2.12087 2.09343 2.06878 2.12076 2.09364 2.07263 2.07300 2.13756 0.97777 3.08371 -1.12591 -2.86645 -0.76051 1.31305 -0.97576 1.14227 -3.05970 2.87018 -1.29497 0.78625 -2.20266 1.00104 0.19167 -2.88782 1.02188 3.11146 -1.10221 -3.09022 -1.00064 1.06888 -1.02586 1.09872 -3.11619 3.08544 -1.07316 0.99511 1.02721 3.10069 -1.07745 -3.10296 -1.02948 1.07556 -3.12766 0.02606 0.00799 -3.12148 0.00077 -3.13551 -3.13505 0.01185 1.51142 -1.65000 -1.63606 1.48571 -0.99712 -3.08662 1.15289 -3.10239 1.09130 -0.95238 1.11324 -0.97625 -3.01993 1.00305 -1.14836 3.09492 -1.13946 2.99231 0.95241 3.08778 0.93637 -1.10353 -3.07872 0.07542 0.00308 -3.12597 -0.01472 3.10293 -3.09828 0.01938 3.13536 -0.01870 -0.01871 3.11043 -3.14146 -0.01488 0.01221 3.13879 3.09148 -0.01900 -0.02619 -3.13666 0.00967 3.12071 -3.11752 -0.00648 3.10699 -0.02065 -0.04983 3.10571 -3.08110 0.06643 0.04546 -3.09019 -0.03871 3.09754 3.09745 -0.04948 0.24554 -2.92109 -2.89027 0.22629 3.12118 -0.01735 -0.00043 -3.13896 -3.11883 0.02011 0.00278 -3.14146 -0.00122 -3.13843 3.13730 0.00009 -0.00340 3.13779 3.14086 -0.00114 -3.13999 0.00055 -0.00272 3.13783 -3.14088 0.00176 0.00111 -3.13943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000052 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.915295e-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 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 22 23 23 24 24 25 25 27 27 28 28 17 29 20 26 26 9 10 13 11 12 16 15 21 23 11 30 31 12 32 33 34 35 36 37 14 17 15 38 18 39 40 41 19 19 20 42 22 22 43 26 24 25 27 44 28 45 29 46 29 47 1.361 1.3504 1.2443 1.2558 1.265 1.4758 1.4642 1.4013 1.4625 1.4619 1.4579 1.3973 1.3682 1.442 1.5251 1.0882 1.1024 1.5279 1.1033 1.0932 1.0956 1.1076 1.1076 1.0955 1.398 1.4207 1.4084 1.0805 1.4096 1.0946 1.0946 1.1061 1.3699 1.408 1.4854 1.0838 1.4611 1.3689 1.0833 1.5452 1.3979 1.3975 1.3942 1.0848 1.3945 1.0848 1.3907 1.084 1.3904 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 9 10 11 11 12 15 15 21 6 6 6 11 11 30 6 6 6 12 12 32 7 7 7 9 9 34 7 7 7 10 10 36 6 6 14 13 13 15 8 8 14 7 7 7 39 39 40 1 1 13 15 15 19 17 17 18 3 3 18 8 8 22 20 20 21 8 8 24 23 23 27 23 23 28 4 4 5 24 24 29 25 25 29 2 2 27 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 13 12 16 16 21 23 23 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 14 17 17 15 38 38 14 18 18 39 40 41 40 41 41 13 19 19 19 20 20 18 42 42 18 22 22 22 43 43 21 26 26 24 25 25 27 44 44 28 45 45 5 22 22 29 46 46 29 47 47 27 28 28 111.3005 117.4161 117.6386 109.7899 111.7077 111.6292 119.6684 121.6068 118.7239 110.3299 109.4974 109.8926 109.5614 109.2528 108.2734 110.0553 111.5513 109.0019 109.1862 108.9268 108.0607 110.6801 108.9169 111.6247 108.9251 109.0798 107.5266 110.9843 111.5997 108.9435 108.9486 108.7954 107.4674 123.147 120.3864 116.3775 121.4987 119.5416 118.9559 121.1642 118.0309 120.8012 109.7179 109.7469 113.0866 108.232 107.9609 107.9618 118.6156 118.5887 122.7819 117.6967 123.0984 119.1994 120.8243 120.5035 118.6488 119.3944 126.0241 114.576 126.0193 115.7108 118.2692 118.5469 125.7955 115.6568 119.7749 119.7273 120.4879 119.9808 119.7401 120.2789 119.9878 119.7142 120.2979 126.9517 117.7528 115.2774 118.5378 121.5169 119.9447 118.5324 121.5109 119.9567 118.7527 118.7743 122.473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 16 16 16 11 11 11 16 16 16 11 11 11 12 12 12 21 21 23 23 15 15 23 23 15 15 21 21 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 17 17 6 6 14 14 13 13 38 38 8 8 14 14 1 1 13 13 15 15 20 20 15 15 19 19 3 3 18 18 8 8 43 43 20 20 21 21 8 8 25 25 8 8 24 24 23 23 44 44 23 23 45 45 24 24 46 46 25 25 47 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 21 21 21 21 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 11 30 31 11 30 31 12 32 33 12 32 33 14 17 14 17 9 34 35 9 34 35 10 36 37 10 36 37 39 40 41 39 40 41 14 18 14 18 22 43 22 43 24 25 24 25 7 34 35 7 34 35 7 34 35 7 36 37 7 36 37 7 36 37 15 38 15 38 1 19 1 19 8 18 8 18 19 20 19 20 18 42 18 42 17 42 17 42 3 22 3 22 21 26 21 26 20 26 20 26 4 5 4 5 27 44 27 44 28 45 28 45 29 46 29 46 29 47 29 47 2 28 2 28 2 27 2 56.0223 176.6838 -64.5098 -164.2356 -43.5741 75.2323 -55.907 65.4474 -175.3077 164.4492 -74.1964 45.0485 -126.2032 57.355 10.9816 -165.4602 58.5495 178.2736 -63.1518 -177.0564 -57.3322 61.2424 -58.7774 62.9519 -178.5447 176.7828 -61.4878 57.0155 58.855 177.6565 -61.7333 -177.7866 -58.9851 61.625 -179.202 1.4928 0.4578 -178.8474 0.0444 -179.6513 -179.6252 0.679 86.5987 -94.5374 -93.7383 85.1255 -57.1309 -176.8501 66.0555 -177.754 62.5268 -54.5676 63.784 -55.9352 -173.0295 57.4704 -65.7964 177.3261 -65.2865 171.4467 54.5692 176.9168 53.6499 -63.2276 -176.3975 4.3212 0.1764 -179.1048 -0.8436 177.785 -177.5184 1.1101 179.6428 -1.0712 -1.0718 178.2142 -179.9925 -0.8526 0.6997 179.8395 177.1286 -1.0886 -1.5003 -179.7175 0.5538 178.8034 -178.6207 -0.3711 178.0172 -1.1833 -2.8553 177.9442 -176.5339 3.8063 2.6049 -177.055 -2.2178 177.4761 177.4709 -2.8351 14.0677 -167.3664 -165.6008 12.9651 178.8305 -0.9941 -0.0246 -179.8492 -178.6961 1.1521 0.1595 -179.9922 -0.0698 -179.8186 179.7539 0.0051 -0.1947 179.7822 179.958 -0.0651 -179.9084 0.0314 -0.1556 179.7842 -179.9591 0.1011 0.0636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 47 47 47 1.00e+00 60 F 0.000000 9.751248 0.000000 4.970562 9.663776 0.000000 7.730891 9.727099 2.919415 0.000000 8.475827 8.034495 4.322033 2.255441 0.000000 2.781460 7.611796 6.414986 8.681087 8.729457 0.000000 5.049713 8.547921 9.260116 11.528342 11.420691 2.873416 0.000000 5.523041 5.549397 4.119174 4.809837 4.051105 4.904999 7.447181 0.000000 2.902327 8.586770 7.090932 9.559095 9.692960 1.475773 2.457704 5.988490 0.000000 4.222192 6.650912 7.421307 9.386965 9.131535 1.464224 2.464035 5.115636 2.427296 0.000000 3.916931 9.319882 8.474980 10.961970 11.105252 2.463300 1.462497 7.306287 1.525127 2.857392 0.000000 4.958948 7.601799 8.749589 10.815131 10.626888 2.452133 1.461877 6.620503 2.847835 1.527936 2.392428 0.000000 2.392229 7.366882 5.053125 7.287385 7.395497 1.401336 4.256728 3.727151 2.458886 2.451814 3.747535 3.740962 0.000000 3.638937 6.173808 4.810023 6.580700 6.343607 2.461855 5.084192 2.443930 3.604644 2.857576 4.872406 4.355750 1.398044 0.000000 4.126228 6.407502 3.652658 5.186129 4.983753 3.747266 6.469156 1.397279 4.794180 4.256689 6.146597 5.743043 2.448609 1.408410 0.000000 6.193838 9.553627 10.617205 12.917807 12.835258 4.244422 1.457924 8.847905 3.766214 3.770551 2.416967 2.415330 5.644241 6.494190 7.881070 0.000000 1.360969 8.567474 4.157020 6.731792 7.256865 2.448737 5.194562 4.163131 3.053395 3.754711 4.340725 4.851172 1.420721 2.395385 2.766049 6.502568 0.000000 3.646652 7.777632 2.359873 4.448369 4.845279 4.260601 7.112774 2.406378 5.122603 5.125176 6.517181 6.518989 2.860819 2.450276 1.409618 8.504740 2.415717 0.000000 2.348028 8.749156 2.787366 5.426821 6.149511 3.716799 6.526164 3.681371 4.360884 4.887781 5.699795 6.105959 2.450046 2.785501 2.411286 7.856767 1.369921 1.407959 0.000000 4.841703 8.420715 1.244279 2.998698 3.741956 5.744547 8.597549 2.877498 6.566606 6.583298 7.974082 7.987884 4.345631 3.831173 2.545643 9.988771 3.761646 1.485410 2.495871 0.000000 6.293761 6.307347 3.602789 3.581426 2.692967 6.116327 8.753557 1.368212 7.151479 6.443118 8.518354 7.942228 4.839566 3.686433 2.391018 10.160896 4.970821 2.737707 4.145286 2.433163 0.000000 6.099884 7.674679 2.412812 2.402449 2.378498 6.528018 9.314124 2.438951 7.467836 7.113657 8.876609 8.585639 5.152889 4.275077 2.866796 10.724490 4.894288 2.479255 3.777379 1.461140 1.368853 0.000000 6.417159 4.107556 5.559818 5.992237 4.811004 5.171668 7.336402 1.442025 6.288802 4.974345 7.474704 6.425022 4.279926 2.881974 2.478669 8.682926 5.083327 3.746858 4.889652 4.317358 2.418231 3.720234 0.000000 6.983744 3.623001 6.354681 6.807659 5.436492 5.525664 7.379060 2.456756 6.415381 5.228658 7.600569 6.644846 4.787640 3.472137 3.308381 8.722917 5.693048 4.554725 5.608705 5.150737 3.302549 4.563907 1.397904 0.000000 7.070235 3.623192 6.383818 6.596870 5.379876 5.629165 7.607818 2.455836 6.904747 5.188889 7.913578 6.493882 4.904506 3.581199 3.367335 8.845324 5.790606 4.607321 5.686866 5.158780 3.234722 4.503797 1.397522 2.426839 0.000000 7.503093 8.511995 3.107452 1.255755 1.265001 8.070168 10.857878 3.784739 8.999016 8.637695 10.414096 10.108839 6.692611 5.807006 4.400958 12.266633 6.360897 3.959027 5.158532 2.676519 2.468423 1.545218 4.859963 5.626713 5.503771 0.000000 8.075982 2.358886 7.729986 8.028062 6.464122 6.266717 7.689140 3.734641 7.134201 5.666459 8.150120 6.921789 5.768784 4.509052 4.577850 8.922946 6.834368 5.888458 6.890730 6.514333 4.538030 5.856033 2.417798 1.394199 2.803642 6.812492 0.000000 8.153048 2.358912 7.754232 7.848416 6.414907 6.360921 7.912629 3.734268 7.581570 5.632234 8.446645 6.779097 5.868522 4.595650 4.621789 9.045973 6.917863 5.930180 6.955951 6.520877 4.488154 5.808654 2.417800 2.803746 1.394485 6.709858 2.437951 0.000000 8.581026 1.350404 8.314193 8.461469 6.871870 6.629743 7.937616 4.199019 7.665673 5.839163 8.540374 6.973321 6.222711 4.958680 5.084609 9.072751 7.350966 6.441654 7.450865 7.071184 4.990474 6.353384 2.757152 2.393820 2.393763 7.258117 1.390688 1.390413 0.000000 2.170716 9.385727 6.623012 9.266580 9.629666 2.105738 3.393543 6.190010 1.088212 3.365784 2.149788 3.820741 2.630989 3.920619 4.890772 4.558691 2.674558 4.913707 3.925017 6.276319 7.220499 7.337681 6.715528 6.911304 7.425691 8.830062 7.777810 8.242468 8.380069 0.000000 3.660937 8.212690 7.327040 9.685079 9.640782 2.121377 2.735262 5.942663 1.102375 2.719552 2.156384 3.274577 2.862715 3.712551 4.877186 4.065675 3.584831 5.328744 4.746285 6.735091 7.119090 7.525119 6.125600 6.014246 6.868158 9.040583 6.667551 7.452524 7.340229 1.775309 0.000000 4.845802 6.017177 7.674029 9.510925 9.046518 2.132644 2.754492 5.012253 2.749168 1.103332 3.305839 2.158700 2.872045 2.957778 4.326572 4.077943 4.244594 5.341031 5.272901 6.760491 6.368765 7.159180 4.679386 4.647061 5.022369 8.664977 4.959680 5.317064 5.269885 3.743589 2.579274 0.000000 4.569231 6.126427 7.226437 8.967929 8.647053 2.093163 3.397072 4.666769 3.368024 1.093177 3.825985 2.147833 2.626485 2.671919 3.956057 4.556539 3.923537 4.927527 4.882898 6.315628 5.977445 6.716386 4.447260 4.919496 4.421125 8.196948 5.328521 4.872635 5.288246 4.180213 3.723039 1.777707 0.000000 4.467820 10.085427 9.084214 11.654008 11.832851 3.402966 2.092370 8.108046 2.147108 3.840810 1.095552 3.341300 4.576386 5.712093 6.938500 2.635989 5.028973 7.232697 6.349150 8.655677 9.292073 9.604531 8.297733 8.305846 8.831715 11.129917 8.846941 9.347117 9.336845 2.486784 2.446248 4.102917 4.859988 0.000000 3.701296 9.928113 8.484354 11.032657 11.345227 2.755825 2.135349 7.633964 2.158073 3.289871 1.107638 2.696157 3.967194 5.200795 6.408666 2.713071 4.346985 6.644311 5.705152 8.071890 8.795660 9.057107 7.907175 8.206317 8.249902 10.576216 8.816101 8.859433 9.109473 2.443794 3.067118 4.003833 4.062005 1.777068 0.000000 4.840147 8.238803 8.770322 10.875636 10.848265 2.741987 2.134458 6.939913 3.277726 2.158794 2.693967 1.107584 3.957343 4.689318 5.997700 2.712641 4.879972 6.642986 6.129236 8.083119 8.204382 8.753165 6.862748 7.276592 6.815545 10.256019 7.626668 7.188793 7.570454 4.059164 3.974682 3.066847 2.431031 3.696443 2.523195 0.000000 6.005825 7.152290 9.528489 11.414797 11.044399 3.390517 2.092092 7.011022 3.833049 2.147824 3.341615 1.095451 4.568968 4.934990 6.310488 2.631891 5.785729 7.237636 6.977205 8.679915 8.359405 9.134902 6.595143 6.733453 6.513583 10.631122 6.789376 6.573198 6.701010 4.854288 4.071699 2.437531 2.485145 4.165318 3.697187 1.776270 0.000000 4.529328 5.222297 5.759329 7.256565 6.716021 2.708271 4.870187 2.666459 3.863997 2.522467 4.969690 4.030320 2.147506 1.080548 2.150529 6.246919 3.385331 3.418865 3.865727 4.693431 4.028141 4.884332 2.515590 2.923916 3.062922 6.360028 3.716929 3.829744 4.081628 4.429913 3.822218 2.366390 2.228743 5.830017 5.414762 4.513988 4.393097 0.000000 6.552295 10.291554 11.099661 13.498716 13.457056 4.846389 2.097714 9.509670 4.053968 4.557969 2.658549 3.362295 6.218620 7.136930 8.503159 1.094559 6.974369 9.055115 8.331870 10.530523 10.806148 11.322993 9.389600 9.331049 9.666096 12.868028 9.551075 9.882871 9.815431 4.722774 4.218605 4.740551 5.450949 2.403490 3.057950 3.718702 3.625922 6.941903 0.000000 7.056641 9.183941 11.256492 13.410438 13.167137 4.842431 2.098100 9.129394 4.552344 4.056336 3.363876 2.658215 6.215752 6.884649 8.291121 1.094590 7.219659 9.055995 8.542656 10.538152 10.475392 11.155140 8.794192 8.772652 8.846597 12.685976 8.802256 8.879102 8.848973 5.450054 4.721759 4.221575 4.720497 3.628626 3.720209 3.060568 2.400375 6.474379 1.773660 0.000000 6.182139 10.167811 10.747674 13.093414 13.146192 4.512562 2.147980 9.210553 4.160608 4.164276 2.736731 2.734083 5.894162 6.835195 8.185925 1.106141 6.623501 8.714860 7.980388 10.182690 10.491005 10.982117 9.130761 9.322107 9.207509 12.513812 9.583494 9.474351 9.647122 4.815334 4.698350 4.708360 4.807232 3.050548 2.565217 2.563520 3.043436 6.680760 1.779974 1.780010 0.000000 2.584617 9.783430 2.450106 5.317867 6.411969 4.583057 7.298604 4.551102 5.055311 5.845738 6.329608 6.967719 3.429546 3.869244 3.392160 8.572187 2.135091 2.149469 1.083813 2.674662 4.774990 4.114421 5.847326 6.576650 6.641694 5.298226 7.892589 7.948149 8.471254 4.429323 5.491200 6.277603 5.872595 6.891435 6.231732 6.909550 7.892009 4.949518 8.987523 9.331136 8.625812 0.000000 7.349916 5.925905 4.504535 3.821229 2.280145 6.983595 9.506838 2.081221 8.041818 7.153499 9.382906 8.645624 5.772056 4.523780 3.346110 10.900718 6.014496 3.819933 5.227050 3.414902 1.083273 2.109936 2.547618 3.284215 3.174744 2.589046 4.321299 4.237129 4.688841 8.183730 7.944006 6.991420 6.628799 10.164897 9.702935 8.948495 8.957565 4.668768 11.568512 11.133957 11.267828 5.849439 0.000000 6.785924 4.508916 6.066613 6.669683 5.399908 5.556941 7.452428 2.670214 6.248419 5.464364 7.532051 6.905641 4.757140 3.566620 3.326134 8.839085 5.528765 4.391057 5.386748 4.942839 3.385712 4.464502 2.152976 1.084761 3.406231 5.528502 2.155366 3.888447 3.383475 6.643830 5.735817 4.821902 5.346389 8.130334 8.199100 7.592754 7.100536 3.221651 9.340147 8.973051 9.488744 6.295162 3.485702 0.000000 6.940701 4.509360 6.120328 6.284552 5.300207 5.735517 7.846553 2.668443 7.109796 5.394357 8.080124 6.643996 4.961309 3.750763 3.428093 9.049318 5.703467 4.486222 5.528567 4.957484 3.268432 4.355650 2.152357 3.406117 1.084763 5.306052 3.888346 2.155826 3.383520 7.560586 7.234759 5.445178 4.507800 9.056061 8.273656 6.790659 6.725176 3.440678 9.922492 9.098153 9.285954 6.413728 3.302710 4.295840 0.000000 8.697041 2.592941 8.464314 8.776832 7.151833 6.826446 7.997305 4.621356 7.522769 6.199409 8.504284 7.377777 6.423584 5.254192 5.391537 9.191610 7.502479 6.658329 7.605379 7.282821 5.374045 6.643987 3.410362 2.167717 3.887404 7.555422 1.084021 3.411048 2.148053 8.189623 6.917783 5.354193 6.007914 9.101663 9.268019 8.185138 7.194332 4.455514 9.733482 9.025198 9.945358 8.595283 5.131215 2.507850 4.972155 0.000000 8.821706 2.593289 8.503066 8.486378 7.074033 6.976923 8.370818 4.620652 8.255855 6.142974 8.997818 7.139376 6.579679 5.383787 5.456602 9.399441 7.635094 6.722732 7.708511 7.292946 5.299972 6.570490 3.410243 3.887502 2.167905 7.392389 3.411168 1.084011 2.147925 8.952716 8.206386 5.925941 5.281686 9.941367 9.339122 7.453699 6.830425 4.619682 10.298555 9.155282 9.758115 8.684316 5.006617 4.972247 2.508344 4.290720 0.000000 0.1931209 0.1075053 0.0716347 1 -1400.84361030 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.38D-14 1.00D-09 XBig12= 3.83D+02 8.06D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.38D-14 1.00D-09 XBig12= 8.49D+01 1.28D+00. 141 vectors produced by pass 2 Test12= 4.38D-14 1.00D-09 XBig12= 6.78D-01 5.59D-02. 141 vectors produced by pass 3 Test12= 4.38D-14 1.00D-09 XBig12= 4.30D-03 6.58D-03. 141 vectors produced by pass 4 Test12= 4.38D-14 1.00D-09 XBig12= 1.08D-05 3.05D-04. 114 vectors produced by pass 5 Test12= 4.38D-14 1.00D-09 XBig12= 1.34D-08 7.39D-06. 35 vectors produced by pass 6 Test12= 4.38D-14 1.00D-09 XBig12= 1.24D-11 3.04D-07. 3 vectors produced by pass 7 Test12= 4.38D-14 1.00D-09 XBig12= 1.40D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 857 with 144 vectors. Isotropic polarizability for W= 0.000000 345.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT35942S 2018-04-14T23:46:40.000 -14.39827 -14.35250 -14.32689 -10.28416 -10.26908 -10.24733 -10.24376 -10.24224 -10.24140 -10.24065 -10.22771 -10.21565 -10.21358 -10.21250 -10.21249 -10.20841 -10.20764 -10.20757 -10.20719 -10.20000 -10.19549 -10.19435 -10.19260 -10.16809 -1.22559 -1.21747 -0.99869 -0.98772 -0.97916 -0.95785 -0.91525 -0.89224 -0.87457 -0.85132 -0.79163 -0.76980 -0.76883 -0.76431 -0.76052 -0.73175 -0.71339 -0.65997 -0.64949 -0.63939 -0.63658 -0.63476 -0.61868 -0.58714 -0.56645 -0.55768 -0.54859 -0.54110 -0.53590 -0.50726 -0.50584 -0.48873 -0.48222 -0.46874 -0.46756 -0.46645 -0.46444 -0.45950 -0.45054 -0.44964 -0.44401 -0.44233 -0.43856 -0.43506 -0.42910 -0.41824 -0.41253 -0.40299 -0.40246 -0.40078 -0.38539 -0.38130 -0.37440 -0.37105 -0.36828 -0.36563 -0.36008 -0.35828 -0.35457 -0.35230 -0.34839 -0.34213 -0.33350 -0.33105 -0.27898 -0.27324 -0.25825 -0.25480 -0.23307 -0.21908 -0.21186 -0.20895 -0.20423 -0.19969 -0.18808 -0.03583 -0.02601 -0.01498 -0.00746 0.01946 0.07369 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0.93155 0.94312 0.95096 0.95610 0.96291 0.96522 0.96673 0.97756 1.00189 1.00887 1.01824 1.03215 1.03688 1.04475 1.04517 1.05611 1.07697 1.08754 1.10678 1.11782 1.12403 1.13031 1.14003 1.14903 1.16912 1.17104 1.17698 1.19145 1.20390 1.20960 1.21331 1.21546 1.22158 1.23646 1.24277 1.24973 1.25890 1.27070 1.27917 1.28715 1.29560 1.30880 1.31867 1.34548 1.35128 1.36048 1.37488 1.37732 1.38080 1.38651 1.39294 1.39436 1.39809 1.40816 1.41766 1.43168 1.43345 1.43822 1.44096 1.46071 1.46531 1.47793 1.48267 1.50092 1.51262 1.54348 1.55902 1.57321 1.60634 1.61312 1.62713 1.65503 1.66117 1.67692 1.69380 1.71086 1.71358 1.71802 1.72446 1.73221 1.73773 1.74876 1.75282 1.75797 1.76404 1.77715 1.78129 1.78494 1.80612 1.80924 1.81647 1.82188 1.83058 1.83431 1.84923 1.85169 1.85792 1.86435 1.87613 1.88208 1.88785 1.89586 1.89684 1.90222 1.90433 1.90741 1.91089 1.91696 1.92447 1.92797 1.93400 1.93821 1.94415 1.94727 1.95081 1.95683 1.96325 1.96517 1.97280 1.98255 1.98604 1.99473 2.01019 2.02226 2.02662 2.03953 2.04144 2.04568 2.05360 2.06244 2.07889 2.08409 2.08995 2.09092 2.09658 2.11531 2.11786 2.12885 2.13207 2.14231 2.15518 2.17062 2.17576 2.18229 2.19520 2.21140 2.22298 2.22797 2.23824 2.24525 2.25139 2.25543 2.27189 2.27947 2.29090 2.30742 2.31306 2.32395 2.33019 2.33864 2.34835 2.35200 2.35849 2.38524 2.39429 2.39941 2.40131 2.40697 2.41017 2.42797 2.44243 2.44817 2.45347 2.46582 2.46601 2.48276 2.48457 2.49715 2.50708 2.51281 2.52314 2.53024 2.54718 2.55938 2.57502 2.57933 2.58275 2.58791 2.59052 2.59999 2.61002 2.62881 2.63448 2.65037 2.65298 2.67262 2.67742 2.68018 2.69514 2.69714 2.70554 2.71656 2.72015 2.73219 2.74131 2.75102 2.75460 2.76481 2.77039 2.77749 2.80037 2.80664 2.81439 2.82584 2.83515 2.84447 2.85334 2.87153 2.87684 2.89414 2.92456 2.93834 2.94451 2.96870 2.97540 3.00226 3.00788 3.01001 3.01715 3.02770 3.03807 3.05592 3.07000 3.08461 3.11179 3.13348 3.13901 3.18349 3.19503 3.21024 3.21722 3.23424 3.24979 3.26737 3.29428 3.31187 3.32932 3.33204 3.35529 3.37604 3.40550 3.45410 3.46350 3.47624 3.48983 3.50804 3.51888 3.53807 3.61126 3.70156 3.82673 3.91243 4.00787 4.06474 4.08857 4.12287 4.13204 4.14215 4.16352 4.16638 4.22994 4.25380 4.36166 4.39044 4.39955 4.41576 4.42270 4.44758 4.47776 4.48996 4.49754 4.52111 4.61297 4.67957 4.71558 4.74198 4.77327 4.90354 5.30986 5.66508 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 39 40 41 42 43 44 45 46 47 F F O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.307343 -0.300704 -0.597403 -0.650052 -0.668824 -0.532981 -0.439566 -0.613921 -0.060914 -0.040986 -0.030715 -0.036281 0.259326 -0.173158 0.295843 -0.160753 0.326039 0.003235 -0.201940 0.345061 0.096974 -0.090813 0.148707 -0.068979 -0.068440 0.472476 -0.155362 -0.156128 0.361108 0.128565 0.101356 0.103731 0.124015 0.110223 0.082378 0.083169 0.110671 0.121642 0.112614 0.112568 0.087111 0.111644 0.134115 0.130310 0.130232 0.131097 0.131051 -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 20 21 22 23 24 25 26 27 28 29 F F O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.307343 -0.300704 -0.597403 -0.650052 -0.668824 -0.532981 -0.439566 -0.613921 0.169007 0.186760 0.161886 0.157559 0.259326 -0.051516 0.295843 0.151540 0.326039 0.003235 -0.090296 0.345061 0.231089 -0.090813 0.148707 0.061331 0.061792 0.472476 -0.024264 -0.025076 0.361108 -1.00000 410.482 -33.356 403.205 -7.557 -8.458 221.577 433.089 -35.945 500.387 -6.405 -5.424 273.669 -0.0010 -0.0009 -0.0004 4.0439 5.3822 7.3165 9.8955 27.2621 33.9036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3360 27.0552 33.8890 42.4806 43.8898 62.2207 70.5776 80.2446 119.2975 147.1225 156.6903 172.2329 185.6471 204.9315 219.0257 248.3174 259.4696 266.4944 278.9457 290.2023 309.4331 326.8453 339.5513 370.6895 372.2864 382.4773 395.9519 414.0397 423.1629 432.0266 448.5594 457.6966 470.6827 504.9681 506.1150 535.5865 547.5344 560.2602 579.3801 625.5898 643.7499 652.7012 664.9684 690.2654 698.8974 731.5111 738.9897 743.3411 768.2102 786.4443 803.3020 811.7762 826.4092 830.3022 844.9156 852.7037 864.6407 873.7031 918.2302 934.2503 953.4042 955.9796 964.6884 969.0582 983.9923 1022.4564 1030.6311 1053.7802 1078.2424 1094.0634 1100.4420 1110.1697 1115.9572 1152.6992 1165.4944 1169.3039 1173.7713 1177.1011 1187.1046 1229.1938 1231.7132 1252.4926 1263.5671 1267.8231 1275.7360 1312.2616 1314.0462 1322.8662 1329.2896 1341.4209 1347.2838 1363.4403 1365.4678 1377.6868 1391.9600 1402.6248 1412.1903 1418.3995 1430.8810 1445.9119 1466.7947 1489.7269 1492.5693 1494.2818 1499.5211 1504.9665 1512.6716 1516.5587 1531.4763 1547.5522 1576.3052 1630.0586 1645.9441 1648.0260 1658.0229 1674.4180 1708.3108 2921.5589 2926.5668 2942.6729 2970.1524 2982.0721 3070.3298 3075.8440 3078.2736 3103.9353 3115.9737 3168.3804 3212.7260 3213.5905 3227.2755 3228.4595 3229.2598 3232.6356 3252.7306 3.8272 6.3799 7.5493 7.6142 5.3670 5.7858 4.3822 11.6733 5.5257 5.7610 7.1698 6.8994 5.5659 5.2184 6.6703 1.2175 9.3542 3.1862 5.4193 6.3906 2.4034 4.3902 3.3934 7.1868 3.2671 6.4610 4.6287 3.2466 4.1555 3.1243 5.0989 5.6974 3.6094 3.6857 3.2392 5.0433 9.2816 3.5209 4.0994 5.2653 5.7147 4.2042 6.9305 5.4534 4.7126 7.0248 4.3917 7.8014 6.2526 4.4666 3.1558 8.0208 1.2430 7.6172 1.4721 2.2015 3.5536 1.5995 1.3619 4.2273 2.0082 1.3383 1.3905 1.3289 3.8273 2.4594 2.4492 2.5899 1.6165 1.8432 2.1581 1.9187 1.2502 2.4588 3.2797 1.9887 1.1826 2.3784 2.8522 2.2188 1.2501 1.8422 2.7748 2.3806 1.8154 1.4599 3.0188 1.7447 1.4368 10.0851 3.8027 1.8044 10.7717 1.3476 4.7866 1.7167 2.4984 1.5590 1.6250 3.3502 1.1959 2.6772 1.0685 1.2616 1.2191 1.1748 1.0516 1.1365 3.1682 2.8208 8.6555 7.4043 7.4984 10.0035 6.4864 8.5276 11.9086 1.0726 1.0705 1.0607 1.0709 1.0737 1.0731 1.0887 1.0889 1.0913 1.1043 1.0894 1.0897 1.0901 1.0907 1.0955 1.0958 1.0910 1.0892 0.0002 0.0028 0.0051 0.0081 0.0061 0.0132 0.0129 0.0443 0.0463 0.0735 0.1037 0.1206 0.1130 0.1291 0.1885 0.0442 0.3710 0.1333 0.2484 0.3171 0.1356 0.2763 0.2305 0.5818 0.2668 0.5569 0.4276 0.3279 0.4384 0.3436 0.6045 0.7032 0.4711 0.5537 0.4889 0.8524 1.6394 0.6512 0.8108 1.2141 1.3953 1.0553 1.8056 1.5309 1.3563 2.2148 1.4130 2.5398 2.1741 1.6277 1.1998 3.1141 0.5002 3.0940 0.6192 0.9431 1.5653 0.7194 0.6765 2.1739 1.0755 0.7206 0.7624 0.7353 2.1833 1.5148 1.5328 1.6945 1.1073 1.2999 1.5398 1.3933 0.9173 1.9249 2.6249 1.6020 0.9600 1.9416 2.3682 1.9752 1.1175 1.7027 2.6103 2.2545 1.7408 1.4812 3.0712 1.7988 1.4959 10.6920 4.0669 1.9763 11.8330 1.5070 5.4643 1.9899 2.9356 1.8480 1.9602 4.1267 1.5160 3.5007 1.4025 1.6597 1.6151 1.5678 1.4177 1.5400 4.3781 3.9803 12.6714 11.5915 11.9688 16.0077 10.5060 14.0866 20.4760 5.3941 5.4020 5.4117 5.5662 5.6255 5.9604 6.0688 6.0791 6.1947 6.3172 6.4436 6.6268 6.6329 6.6928 6.7272 6.7326 6.7169 6.7898 0.3076 1.2350 0.5067 3.2868 1.8837 3.2426 7.2127 0.8456 3.2374 2.7991 3.8024 2.1859 11.1256 0.7767 7.4871 0.3018 4.0593 3.4360 4.8985 6.4001 0.4436 9.2240 14.5485 9.3932 5.7617 7.4435 2.4046 8.1310 0.7065 0.0144 0.6184 0.3579 3.1422 1.1977 0.5032 1.7802 42.1416 30.6098 6.5071 65.4437 0.0744 2.1749 1.8488 26.5461 10.2049 70.3663 35.4980 13.8943 6.6779 10.0684 58.1086 30.7064 0.3435 70.6370 33.4833 27.6680 35.9716 8.4046 24.9580 89.1367 8.7250 2.6380 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