Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 500.37669999999974 -1 1 AuxInfo=1/0/N:4;5;6;9;11;15;16;18;20;21;25;26;30;32;34;38;40;43;45;47;49;2;12;29;36;1;3;13;14;27;28;31;39;22;44;7;8;10;17;19;23;24;33;35;37;41;42;46;48;50/rA:50nO0N0O0C0C0C0H0H0C0H0C0N0O0O0C0C0H0C0H0C0C0S0H0H0C0C0O0O0N0C0O0C0H0C0H0N0H0C0O0C0H0H0C0S0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.307,2.968,.982;8.154,1.905,.372;9.08,1.28,-.156;6.806,1.371,.249;5.737,2.061,.822;4.457,1.538,.709;3.633,2.052,1.189;5.917,2.98,1.364;6.621,.17,-.435;7.462,-.354,-.871;5.329,-.309,-.542;5.128,-1.569,-1.298;5.429,-2.624,-.742;4.616,-1.491,-2.413;4.201,.339,.009;2.858,-.217,-.131;2.775,-1.296,-.237;1.732,.532,-.145;1.829,1.617,-.125;.37,.022,-.276;-.508,.855,-1.203;-2.329,.741,-.905;-.257,1.914,-1.097;-.325,.593,-2.251;-.051,-1.113,.354;.761,-1.956,1.367;.972,-3.135,.991;1.124,-1.379,2.416;-1.341,-1.571,.102;-2.292,-2.291,.805;-2.261,-2.928,1.835;-2.273,-1.083,-.92;-2.01,-1.437,-1.92;-3.399,-1.906,-.212;-3.758,-2.733,-.826;-4.533,-1.231,.356;-4.413,-.717,1.218;-5.759,-1.246,-.247;-5.969,-1.841,-1.301;-6.849,-.448,.472;-6.751,-.562,1.555;-7.804,-.89,.176;-6.813,1.01,.079;-6.425,2.261,1.236;-6.583,3.505,.035;-6.427,4.54,.305;-6.915,2.978,-1.183;-7.065,3.582,-2.07;-7.045,1.556,-1.157;-7.301,.955,-2.023; g16 Output=mol.log NProcShared=8 Mem=1000Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 R51 R52 R53 1 2 2 4 4 5 5 6 6 9 9 11 11 12 12 15 16 16 18 18 20 20 21 21 21 22 25 25 26 26 29 29 30 30 32 32 34 34 36 36 38 38 40 40 40 43 43 44 45 45 47 47 49 2 3 4 5 9 6 8 7 15 10 11 12 15 13 14 16 17 18 19 20 21 25 22 23 24 32 26 29 27 28 30 32 31 34 33 34 35 36 37 38 39 40 41 42 43 44 49 45 46 47 48 49 50 1.2351 1.2357 1.4551 1.3954 1.3944 1.3873 1.082 1.0833 1.4118 1.0826 1.3821 1.4831 1.4128 1.2299 1.2294 1.4603 1.0874 1.3524 1.0895 1.4602 1.5245 1.3647 1.8487 1.0935 1.0956 1.8249 1.548 1.3919 1.2554 1.251 1.3846 1.4667 1.2115 1.5518 1.0929 1.5641 1.0908 1.4367 1.0108 1.3663 1.2284 1.5303 1.0934 1.0932 1.5105 1.7476 1.371 1.7363 1.081 1.368 1.0836 1.4282 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 1 1 3 2 2 5 4 4 6 5 5 7 4 4 10 9 9 12 11 11 13 6 6 11 15 15 17 16 16 19 18 18 21 20 20 20 22 22 23 21 20 20 26 25 25 27 25 25 30 29 29 31 22 22 22 29 29 33 30 30 30 32 32 35 34 34 37 36 36 39 38 38 38 41 41 42 40 40 44 43 44 44 46 45 45 48 43 43 47 2 2 2 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 12 12 12 15 15 15 16 16 16 18 18 18 20 20 20 21 21 21 21 21 21 22 25 25 25 26 26 26 29 29 29 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 38 38 38 40 40 40 40 40 40 43 43 43 44 45 45 45 47 47 47 49 49 49 3 4 4 5 9 9 6 8 8 7 15 15 10 11 11 12 15 15 13 14 14 11 16 16 17 18 18 19 20 20 21 25 25 22 23 24 23 24 24 32 26 29 29 27 28 28 30 32 32 31 34 34 29 33 34 33 34 34 32 35 36 35 36 36 37 38 38 39 40 40 41 42 43 42 43 43 44 49 49 45 46 47 47 48 49 49 47 50 50 123.6091 118.1868 118.1957 119.5715 118.7138 121.713 119.1406 119.8833 120.9626 119.132 121.8603 118.9944 120.7555 117.4191 121.8222 117.4262 123.8647 118.7039 117.7192 117.7006 124.4943 115.9855 122.5251 121.4856 117.2175 123.7685 119.0122 118.5033 125.7369 115.6263 113.634 122.4662 123.882 115.822 109.757 110.7793 105.6755 107.6953 106.6168 91.7238 126.3853 118.4245 115.1789 113.8049 116.7282 129.4597 135.7059 127.2714 95.1842 133.4363 91.6164 134.9047 110.2624 109.7942 120.0065 112.1402 88.1073 114.6435 85.0462 114.557 114.868 112.3998 119.9968 108.6004 118.8399 121.9099 119.2407 122.5044 115.2161 122.2717 110.314 106.5102 111.3539 107.7189 110.8682 109.9169 121.6011 127.9482 110.4471 91.9902 120.0059 111.2181 128.775 123.209 112.9201 123.8707 113.4245 122.6166 123.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 1 1 3 3 2 2 9 9 2 2 5 5 4 4 8 8 5 5 7 7 4 4 10 10 9 9 15 15 9 9 12 12 6 6 11 11 15 15 17 17 16 16 19 19 18 18 18 25 25 25 18 18 21 21 20 23 24 21 21 21 20 20 29 29 20 20 26 26 25 25 32 32 25 25 25 30 30 30 29 29 29 31 31 31 22 22 22 29 29 29 33 33 33 30 30 32 32 35 35 34 34 37 37 36 36 36 39 39 39 38 38 41 41 42 42 40 49 40 40 44 44 43 43 44 44 46 46 45 45 48 48 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 22 22 22 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 36 38 38 38 38 38 38 40 40 40 40 40 40 43 43 43 43 43 43 44 44 45 45 45 45 47 47 47 47 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 15 15 15 15 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 25 25 25 25 22 22 22 32 32 32 26 26 26 26 29 29 29 29 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 38 38 38 38 40 40 40 40 40 40 43 43 43 43 43 43 44 44 49 49 49 49 45 45 47 47 47 47 49 49 49 49 5 9 5 9 6 8 6 8 10 11 10 11 7 15 7 15 11 16 11 16 12 15 12 15 13 14 13 14 6 16 6 16 17 18 17 18 19 20 19 20 21 25 21 25 22 23 24 22 23 24 26 29 26 29 32 32 32 29 33 34 27 28 27 28 30 32 30 32 31 34 31 34 22 33 34 22 33 34 32 35 36 32 35 36 30 35 36 30 35 36 30 35 36 37 38 37 38 37 38 39 40 39 40 41 42 43 41 42 43 44 49 44 49 44 49 45 45 47 50 47 50 46 47 48 49 48 49 43 50 43 50 -0.3402 -179.8626 -179.3199 1.1578 -179.4618 -0.7833 0.0458 178.7243 -0.2984 -179.66 -179.81 0.8284 177.4735 -1.1906 -1.1903 -179.8544 1.3599 -179.336 -177.306 1.9982 178.5355 -0.6198 -0.8188 -179.9741 76.7017 -106.5173 -104.0979 72.6831 -0.4403 -179.7524 -179.5855 1.1024 -151.5114 28.9878 27.7551 -151.7456 4.7047 -179.6926 -174.7876 0.8151 -138.1889 40.3315 37.5254 -143.9542 -155.6314 -36.1109 81.3592 25.8723 145.3929 -97.1371 5.3951 -175.8924 -176.2377 2.4748 -50.5328 -172.2567 74.0837 57.5245 -66.5194 157.4599 -118.5081 60.6144 62.7431 -118.1345 -151.1801 9.3104 27.6746 -171.8349 -11.5923 166.2251 -176.1154 1.7021 -46.7344 75.944 -168.1457 119.7225 -117.5992 -1.6889 -1.5955 110.7957 -122.4551 176.1669 -71.4419 55.3073 -110.8928 134.5579 5.0424 1.5063 -113.0429 117.4415 115.0661 0.5169 -128.9987 24.998 -156.1367 -74.0738 104.7915 154.7382 -26.3965 0.4886 -178.5156 179.3495 0.3453 -38.4654 -155.0946 85.0785 142.5279 25.8987 -93.9282 -115.0119 64.2308 8.216 -172.5412 127.1999 -53.5574 179.4183 0.0556 -179.3907 0.5726 -0.079 179.8843 179.6394 -0.018 179.811 -0.0233 0.1916 -179.6427 0.0677 -179.8951 -179.7654 0.2719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 50 1.00e+00 60 F Berny optimization. local minimum Step number 89 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00119 0.00294 0.00334 0.00396 0.00536 0.00594 0.00699 0.00801 0.00897 0.01144 0.01263 0.01380 0.01430 0.01582 0.01674 0.01749 0.01765 0.01817 0.01869 0.01936 0.01962 0.02010 0.02061 0.02102 0.02131 0.02183 0.02206 0.02248 0.02256 0.02273 0.02576 0.03356 0.03559 0.03733 0.03967 0.04075 0.04360 0.04858 0.04908 0.05215 0.06024 0.06396 0.07071 0.07115 0.07646 0.08635 0.10416 0.10716 0.10884 0.11551 0.11766 0.12025 0.12297 0.12534 0.14924 0.15497 0.15762 0.15868 0.15955 0.15967 0.16004 0.16095 0.16117 0.18286 0.19263 0.20439 0.20701 0.21232 0.21854 0.22050 0.22241 0.22479 0.22721 0.22782 0.23395 0.23595 0.23831 0.24050 0.24205 0.24625 0.24865 0.25004 0.25026 0.25120 0.25255 0.25460 0.25703 0.26031 0.26706 0.27460 0.27743 0.28135 0.28720 0.29350 0.29653 0.30901 0.31884 0.32251 0.34073 0.34169 0.34350 0.34421 0.34479 0.34568 0.34812 0.34836 0.35036 0.35198 0.35486 0.35567 0.35590 0.35666 0.35757 0.35914 0.36873 0.37298 0.39341 0.39521 0.40180 0.40554 0.42516 0.43313 0.44276 0.44878 0.45091 0.45838 0.46210 0.46535 0.47564 0.48878 0.50468 0.52541 0.54823 0.58185 0.61446 0.79875 0.82227 0.87753 0.88628 0.89468 0.91449 0.92536 0.99454 -1.21575277e-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 R51 R52 R53 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 A88 A89 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 D129 D130 D131 2.33518 2.33529 2.74537 2.64882 2.61962 2.60674 2.04522 2.04615 2.68687 2.04143 2.62883 2.77137 2.69533 2.33329 2.33075 2.73700 2.04243 2.57949 2.05811 2.73281 2.88284 2.59904 3.49288 2.06642 2.06999 3.44588 2.92343 2.61817 2.37107 2.35822 2.63971 2.77579 2.28305 2.93391 2.06435 2.95352 2.06316 2.70630 1.91057 2.59076 2.31570 2.90029 2.07156 2.07251 2.83080 3.30803 2.58789 3.28475 2.04304 2.58200 2.04846 2.70239 2.04988 2.15878 2.05867 2.06574 2.09224 2.07952 2.11142 2.07823 2.09102 2.11364 2.06524 2.14825 2.06904 2.10745 2.07566 2.09988 2.00220 2.14545 2.13508 2.05478 2.07480 2.15319 2.00677 2.10876 2.16607 2.05202 2.15662 2.07388 2.05702 2.23303 1.99057 1.98983 2.14875 2.14446 2.02204 1.91231 1.94639 1.83228 1.87621 1.86531 1.60320 2.20249 2.07692 2.00280 1.98953 2.01874 2.27489 2.34464 2.22797 1.65571 2.31836 1.59517 2.36947 1.92868 1.91212 2.08687 1.96086 1.54183 2.00374 1.48905 1.98613 2.03610 1.96286 2.09186 1.87876 2.07480 2.12956 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2.13508 2.05478 2.07480 2.15319 2.00677 2.10876 2.16607 2.05202 2.15662 2.07388 2.05702 2.23303 1.99057 1.98983 2.14875 2.14446 2.02204 1.91231 1.94639 1.83228 1.87621 1.86531 1.60321 2.20248 2.07692 2.00281 1.98953 2.01874 2.27489 2.34464 2.22797 1.65571 2.31836 1.59517 2.36947 1.92868 1.91212 2.08687 1.96086 1.54183 2.00375 1.48905 1.98613 2.03610 1.96286 2.09186 1.87876 2.07480 2.12956 2.07704 2.14045 1.98574 2.15672 1.90402 1.86835 1.99344 1.85265 1.94473 1.89377 2.12365 2.23336 1.92617 1.60371 2.09294 1.94393 2.24630 2.15343 1.96790 2.16185 1.98306 2.13927 2.16085 -0.00745 3.13908 3.13486 -0.00180 -3.12882 -0.01294 0.00775 3.12362 -0.00535 -3.12596 3.14123 0.02062 3.07246 -0.02961 -0.04307 3.13805 0.02125 3.10490 -3.08074 0.00291 3.08052 -0.02912 -0.04018 3.13336 0.45400 -2.65761 -2.71933 0.45225 0.00866 -3.07283 -3.09858 0.10310 -2.81306 0.36832 0.26509 -2.83671 0.13290 -3.09066 -2.96844 0.09120 -2.73034 0.42908 0.33191 -2.79185 -2.67208 -0.60391 1.45765 0.45174 2.51990 -1.70172 0.11737 -3.07433 -3.00483 0.08665 -0.89917 -3.01091 1.29058 0.99359 -1.17603 2.74196 -1.77209 1.37560 1.41776 -1.71773 -2.61543 0.08380 0.48163 -3.10232 -0.28901 2.83382 -3.08354 0.03930 -0.75506 1.38637 -2.86830 2.07420 -2.06756 -0.03904 -0.03692 1.92678 -2.15194 3.08496 -1.23453 0.96994 -1.93248 2.36379 0.12994 0.03511 -1.95180 2.09754 2.02364 0.03673 -2.19712 0.70575 -2.37108 -1.04891 2.15745 2.96260 -0.11423 -0.05240 3.06493 -3.12915 -0.01182 0.68209 -1.31555 2.87101 -2.48403 1.80152 -0.29511 -1.27234 1.86952 0.89497 -2.24637 2.92850 -0.21283 -3.14115 0.00022 3.14071 0.00244 -0.00064 -3.13891 3.13917 0.00026 3.13866 -0.00067 0.00005 -3.13928 0.00087 3.13909 -3.13845 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000139 0.000022 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.320202e-12 Optimization completed on the basis of negligible forces. -- 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 R51 R52 R53 1 2 2 4 4 5 5 6 6 9 9 11 11 12 12 15 16 16 18 18 20 20 21 21 21 22 25 25 26 26 29 29 30 30 32 32 34 34 36 36 38 38 40 40 40 43 43 44 45 45 47 47 49 2 3 4 5 9 6 8 7 15 10 11 12 15 13 14 16 17 18 19 20 21 25 22 23 24 32 26 29 27 28 30 32 31 34 33 34 35 36 37 38 39 40 41 42 43 44 49 45 46 47 48 49 50 1.2357 1.2358 1.4528 1.4017 1.3862 1.3794 1.0823 1.0828 1.4218 1.0803 1.3911 1.4665 1.4263 1.2347 1.2334 1.4484 1.0808 1.365 1.0891 1.4461 1.5255 1.3754 1.8484 1.0935 1.0954 1.8235 1.547 1.3855 1.2547 1.2479 1.3969 1.4689 1.2081 1.5526 1.0924 1.5629 1.0918 1.4321 1.011 1.371 1.2254 1.5348 1.0962 1.0967 1.498 1.7505 1.3695 1.7382 1.0811 1.3663 1.084 1.43 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 1 1 3 2 2 5 4 4 6 5 5 7 4 4 10 9 9 12 11 11 13 6 6 11 15 15 17 16 16 19 18 18 21 20 20 20 22 22 23 21 20 20 26 25 25 27 25 25 30 29 29 31 22 22 22 29 29 33 30 30 30 32 32 35 34 34 37 36 36 39 38 38 38 41 41 42 40 40 44 43 44 44 46 45 45 48 43 43 47 2 2 2 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 12 12 12 15 15 15 16 16 16 18 18 18 20 20 20 21 21 21 21 21 21 22 25 25 25 26 26 26 29 29 29 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 38 38 38 40 40 40 40 40 40 43 43 43 44 45 45 45 47 47 47 49 49 49 3 4 4 5 9 9 6 8 8 7 15 15 10 11 11 12 15 15 13 14 14 11 16 16 17 18 18 19 20 20 21 25 25 22 23 24 23 24 24 32 26 29 29 27 28 28 30 32 32 31 34 34 29 33 34 33 34 34 32 35 36 35 36 36 37 38 38 39 40 40 41 42 43 42 43 43 44 49 49 45 46 47 47 48 49 49 47 50 50 123.6888 117.953 118.3582 119.8765 119.1476 120.9752 119.0739 119.8065 121.1028 118.3294 123.0858 118.5473 120.748 118.9268 120.3143 114.7174 122.9254 122.3308 117.7299 118.8772 123.369 114.9796 120.8231 124.1069 117.5721 123.5654 118.8243 117.8586 127.9434 114.0511 114.0089 123.1143 122.8685 115.8542 109.5672 111.5198 104.982 107.499 106.8742 91.8569 126.1931 118.9987 114.7522 113.9919 115.6651 130.3418 134.3382 127.6532 94.8654 132.8321 91.3968 135.7605 110.505 109.5566 119.5686 112.3492 88.3405 114.8061 85.3164 113.7967 116.6601 112.4637 119.8546 107.6452 118.8773 122.015 119.0057 122.6386 113.7747 123.5711 109.0924 107.0487 114.2159 106.1489 111.4246 108.5052 121.6762 127.9622 110.3615 91.8859 119.9169 111.3792 128.7038 123.3825 112.7526 123.8648 113.6207 122.5714 123.8076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 D130 1 1 3 3 2 2 9 9 2 2 5 5 4 4 8 8 5 5 7 7 4 4 10 10 9 9 15 15 9 9 12 12 6 6 11 11 15 15 17 17 16 16 19 19 18 18 18 25 25 25 18 18 21 21 20 23 24 21 21 21 20 20 29 29 20 20 26 26 25 25 32 32 25 25 25 30 30 30 29 29 29 31 31 31 22 22 22 29 29 29 33 33 33 30 30 32 32 35 35 34 34 37 37 36 36 36 39 39 39 38 38 41 41 42 42 40 49 40 40 44 44 43 43 44 44 46 46 45 45 48 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 22 22 22 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 36 38 38 38 38 38 38 40 40 40 40 40 40 43 43 43 43 43 43 44 44 45 45 45 45 47 47 47 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 15 15 15 15 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 25 25 25 25 22 22 22 32 32 32 26 26 26 26 29 29 29 29 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 38 38 38 38 40 40 40 40 40 40 43 43 43 43 43 43 44 44 49 49 49 49 45 45 47 47 47 47 49 49 49 5 9 5 9 6 8 6 8 10 11 10 11 7 15 7 15 11 16 11 16 12 15 12 15 13 14 13 14 6 16 6 16 17 18 17 18 19 20 19 20 21 25 21 25 22 23 24 22 23 24 26 29 26 29 32 32 32 29 33 34 27 28 27 28 30 32 30 32 31 34 31 34 22 33 34 22 33 34 32 35 36 32 35 36 30 35 36 30 35 36 30 35 36 37 38 37 38 37 38 39 40 39 40 41 42 43 41 42 43 44 49 44 49 44 49 45 45 47 50 47 50 46 47 48 49 48 49 43 50 43 -0.4269 179.8558 179.614 -0.1032 -179.2679 -0.7416 0.444 178.9703 -0.3067 -179.1043 179.9793 1.1817 176.0389 -1.6966 -2.4677 179.7968 1.2174 177.8976 -176.5133 0.1669 176.501 -1.6687 -2.3019 179.5284 26.0127 -152.2691 -155.8055 25.9128 0.4965 -176.0602 -177.5358 5.9074 -161.1775 21.1022 15.1877 -162.5326 7.6144 -177.0813 -170.0791 5.2252 -156.4372 24.5842 19.0168 -159.9618 -153.0987 -34.6014 83.5172 25.8828 144.38 -97.5014 6.725 -176.1463 -172.1641 4.9646 -51.5189 -172.5124 73.9446 56.9287 -67.3817 157.1025 -101.5334 78.8161 81.2319 -98.4186 -149.8533 4.8014 27.5953 -177.75 -16.5593 162.366 -176.6739 2.2515 -43.2617 79.433 -164.3416 118.8431 -118.4622 -2.2368 -2.1154 110.3964 -123.297 176.755 -70.7332 55.5733 -110.7233 135.435 7.4451 2.0119 -111.8298 120.1802 115.946 2.1043 -125.8856 40.4367 -135.8526 -60.098 123.6128 169.7446 -6.5446 -3.0024 175.6074 -179.2871 -0.6773 39.0807 -75.3755 164.4967 -142.3243 103.2195 -16.9083 -72.9 107.1148 51.2772 -128.708 167.7903 -12.1949 -179.9747 0.0128 179.9496 0.14 -0.0369 -179.8465 179.861 0.0151 179.8317 -0.0384 0.0028 -179.8672 0.0497 179.8566 -179.8197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 500.37669999999974 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AuxInfo=1/0/N:4;5;6;9;11;15;16;18;20;21;25;26;30;32;34;38;40;43;45;47;49;2;12;29;36;1;3;13;14;27;28;31;39;22;44;7;8;10;17;19;23;24;33;35;37;41;42;46;48;50/rA:50nO0N0O0C0C0C0H0H0C0H0C0N0O0O0C0C0H0C0H0C0C0S0H0H0C0C0O0O0N0C0O0C0H0C0H0N0H0C0O0C0H0H0C0S0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.959,2.0606,1.658;8.7428,.9617,1.1358;9.6245,.1272,.9048;7.3737,.6373,.7739;6.3473,1.5572,1.029;5.0513,1.2259,.6926;4.2599,1.9171,.9539;6.5773,2.5013,1.5058;7.1035,-.5876,.1839;7.8973,-1.2938,-.0114;5.7937,-.8859,-.1779;5.625,-2.1698,-.8664;6.4578,-3.0541,-.6453;4.6865,-2.3036,-1.6555;4.7022,.0003,.0619;3.3193,-.3171,-.2289;3.0717,-1.3531,-.4123;2.3338,.6223,-.3264;2.6262,1.6711,-.3027;.9216,.4092,-.5536;.2023,1.61,-1.1601;-1.6021,1.744,-.7824;.6415,2.5337,-.7731;.3137,1.637,-2.2495;.2772,-.7626,-.2321;.8866,-1.9591,.5362;1.2257,-2.9179,-.1987;.9576,-1.8263,1.775;-1.0612,-.905,-.5604;-2.1341,-1.6045,-.0029;-2.1989,-2.5097,.7947;-1.9027,.0281,-1.3212;-1.7409,-.0506,-2.3987;-3.1559,-.7391,-.7886;-3.6788,-1.2829,-1.5779;-4.1405,-.0454,-.0139;-3.8613,.3871,.8562;-5.4619,-.0138,-.378;-5.8753,-.5275,-1.4108;-6.3677,.6911,.6409;-5.8436,1.5666,1.0414;-6.4997,.0025,1.4843;-7.7198,1.058,.1106;-7.9361,2.3726,-1.0249;-9.6534,2.111,-1.0888;-10.2717,2.74,-1.7139;-10.0296,1.074,-.2826;-11.0569,.7456,-.1734;-8.9247,.4749,.3997;-9.0199,-.36,1.0857; Gaussian 16 GINC-ART GMALLOCI remark line goes here 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 0 0 0 500.37669999999974 AuxInfo=1/0/N:4;5;6;9;11;15;16;18;20;21;25;26;30;32;34;38;40;43;45;47;49;2;12;29;36;1;3;13;14;27;28;31;39;22;44;7;8;10;17;19;23;24;33;35;37;41;42;46;48;50/rA:50nO0N0O0C0C0C0H0H0C0H0C0N0O0O0C0C0H0C0H0C0C0S0H0H0C0C0O0O0N0C0O0C0H0C0H0N0H0C0O0C0H0H0C0S0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.959,2.0606,1.658;8.7428,.9617,1.1358;9.6245,.1272,.9048;7.3737,.6373,.7739;6.3473,1.5572,1.029;5.0513,1.2259,.6926;4.2599,1.9171,.9539;6.5773,2.5013,1.5058;7.1035,-.5876,.1839;7.8973,-1.2938,-.0114;5.7937,-.8859,-.1779;5.625,-2.1698,-.8664;6.4578,-3.0541,-.6453;4.6865,-2.3036,-1.6555;4.7022,.0003,.0619;3.3193,-.3171,-.2289;3.0717,-1.3531,-.4123;2.3338,.6223,-.3264;2.6262,1.6711,-.3027;.9216,.4092,-.5536;.2023,1.61,-1.1601;-1.6021,1.744,-.7824;.6415,2.5337,-.7731;.3137,1.637,-2.2494;.2772,-.7626,-.2321;.8866,-1.9591,.5362;1.2257,-2.9179,-.1987;.9576,-1.8263,1.775;-1.0612,-.905,-.5604;-2.1341,-1.6045,-.0029;-2.1989,-2.5097,.7947;-1.9027,.0281,-1.3212;-1.7409,-.0506,-2.3987;-3.1559,-.7391,-.7886;-3.6788,-1.2829,-1.5779;-4.1405,-.0454,-.0139;-3.8613,.3871,.8562;-5.4619,-.0138,-.378;-5.8753,-.5275,-1.4108;-6.3677,.6911,.6409;-5.8436,1.5666,1.0414;-6.4997,.0025,1.4843;-7.7198,1.058,.1106;-7.9361,2.3726,-1.0249;-9.6534,2.111,-1.0888;-10.2717,2.74,-1.7139;-10.0296,1.074,-.2826;-11.0569,.7456,-.1734;-8.9247,.4749,.3997;-9.0199,-.36,1.0857; remark line goes here 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 R51 R52 R53 1 2 2 4 4 5 5 6 6 9 9 11 11 12 12 15 16 16 18 18 20 20 21 21 21 22 25 25 26 26 29 29 30 30 32 32 34 34 36 36 38 38 40 40 40 43 43 44 45 45 47 47 49 2 3 4 5 9 6 8 7 15 10 11 12 15 13 14 16 17 18 19 20 21 25 22 23 24 32 26 29 27 28 30 32 31 34 33 34 35 36 37 38 39 40 41 42 43 44 49 45 46 47 48 49 50 1.2357 1.2358 1.4528 1.4017 1.3862 1.3794 1.0823 1.0828 1.4218 1.0803 1.3911 1.4665 1.4263 1.2347 1.2334 1.4484 1.0808 1.365 1.0891 1.4461 1.5255 1.3754 1.8484 1.0935 1.0954 1.8235 1.547 1.3855 1.2547 1.2479 1.3969 1.4689 1.2081 1.5526 1.0924 1.5629 1.0918 1.4321 1.011 1.371 1.2254 1.5348 1.0962 1.0967 1.498 1.7505 1.3695 1.7382 1.0811 1.3663 1.084 1.43 1.0847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A88 A89 1 1 3 2 2 5 4 4 6 5 5 7 4 4 10 9 9 12 11 11 13 6 6 11 15 15 17 16 16 19 18 18 21 20 20 20 22 22 23 21 20 20 26 25 25 27 25 25 30 29 29 31 22 22 22 29 29 33 30 30 30 32 32 35 34 34 37 36 36 39 38 38 38 41 41 42 40 40 44 43 44 44 46 45 45 48 43 43 47 2 2 2 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 12 12 12 15 15 15 16 16 16 18 18 18 20 20 20 21 21 21 21 21 21 22 25 25 25 26 26 26 29 29 29 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 38 38 38 40 40 40 40 40 40 43 43 43 44 45 45 45 47 47 47 49 49 49 3 4 4 5 9 9 6 8 8 7 15 15 10 11 11 12 15 15 13 14 14 11 16 16 17 18 18 19 20 20 21 25 25 22 23 24 23 24 24 32 26 29 29 27 28 28 30 32 32 31 34 34 29 33 34 33 34 34 32 35 36 35 36 36 37 38 38 39 40 40 41 42 43 42 43 43 44 49 49 45 46 47 47 48 49 49 47 50 50 123.6888 117.953 118.3582 119.8765 119.1476 120.9752 119.0739 119.8065 121.1028 118.3294 123.0858 118.5473 120.748 118.9268 120.3143 114.7174 122.9254 122.3308 117.7299 118.8772 123.369 114.9796 120.8231 124.1069 117.5721 123.5654 118.8243 117.8586 127.9434 114.0511 114.0089 123.1143 122.8685 115.8542 109.5672 111.5198 104.982 107.499 106.8742 91.8569 126.1931 118.9987 114.7522 113.9919 115.6651 130.3418 134.3382 127.6532 94.8654 132.8321 91.3968 135.7605 110.505 109.5566 119.5686 112.3492 88.3405 114.8061 85.3164 113.7967 116.6601 112.4637 119.8546 107.6452 118.8773 122.015 119.0057 122.6386 113.7747 123.5711 109.0924 107.0487 114.2159 106.1489 111.4246 108.5052 121.6762 127.9622 110.3615 91.8859 119.9169 111.3792 128.7038 123.3825 112.7526 123.8648 113.6207 122.5714 123.8076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D129 D130 D131 1 1 3 3 2 2 9 9 2 2 5 5 4 4 8 8 5 5 7 7 4 4 10 10 9 9 15 15 9 9 12 12 6 6 11 11 15 15 17 17 16 16 19 19 18 18 18 25 25 25 18 18 21 21 20 23 24 21 21 21 20 20 29 29 20 20 26 26 25 25 32 32 25 25 25 30 30 30 29 29 29 31 31 31 22 22 22 29 29 29 33 33 33 30 30 32 32 35 35 34 34 37 37 36 36 36 39 39 39 38 38 41 41 42 42 40 49 40 40 44 44 43 43 44 44 46 46 45 45 48 48 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 22 22 22 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 36 38 38 38 38 38 38 40 40 40 40 40 40 43 43 43 43 43 43 44 44 45 45 45 45 47 47 47 47 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 15 15 15 15 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 25 25 25 25 22 22 22 32 32 32 26 26 26 26 29 29 29 29 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 38 38 38 38 40 40 40 40 40 40 43 43 43 43 43 43 44 44 49 49 49 49 45 45 47 47 47 47 49 49 49 49 5 9 5 9 6 8 6 8 10 11 10 11 7 15 7 15 11 16 11 16 12 15 12 15 13 14 13 14 6 16 6 16 17 18 17 18 19 20 19 20 21 25 21 25 22 23 24 22 23 24 26 29 26 29 32 32 32 29 33 34 27 28 27 28 30 32 30 32 31 34 31 34 22 33 34 22 33 34 32 35 36 32 35 36 30 35 36 30 35 36 30 35 36 37 38 37 38 37 38 39 40 39 40 41 42 43 41 42 43 44 49 44 49 44 49 45 45 47 50 47 50 46 47 48 49 48 49 43 50 43 50 -0.4269 179.8558 179.614 -0.1032 -179.2679 -0.7416 0.444 178.9703 -0.3067 -179.1043 179.9793 1.1817 176.0389 -1.6966 -2.4677 179.7968 1.2174 177.8976 -176.5133 0.1669 176.501 -1.6687 -2.3019 179.5284 26.0127 -152.2691 -155.8055 25.9128 0.4965 -176.0602 -177.5358 5.9074 -161.1775 21.1022 15.1877 -162.5326 7.6144 -177.0813 -170.0791 5.2252 -156.4372 24.5842 19.0168 -159.9618 -153.0987 -34.6014 83.5172 25.8828 144.38 -97.5014 6.725 -176.1463 -172.1641 4.9646 -51.5189 -172.5124 73.9446 56.9287 -67.3817 157.1025 -101.5334 78.8161 81.2319 -98.4186 -149.8533 4.8014 27.5953 -177.75 -16.5593 162.366 -176.6739 2.2515 -43.2617 79.433 -164.3416 118.8431 -118.4622 -2.2368 -2.1154 110.3964 -123.297 176.755 -70.7332 55.5733 -110.7233 135.435 7.4451 2.0119 -111.8298 120.1802 115.946 2.1043 -125.8856 40.4367 -135.8526 -60.098 123.6128 169.7446 -6.5446 -3.0024 175.6074 -179.2871 -0.6773 39.0807 -75.3755 164.4967 -142.3243 103.2195 -16.9083 -72.9 107.1148 51.2772 -128.708 167.7903 -12.1949 -179.9747 0.0128 179.9496 0.14 -0.0369 -179.8465 179.861 0.0151 179.8317 -0.0384 0.0028 -179.8672 0.0497 179.8566 -179.8197 -0.0128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00134 0.00270 0.00299 0.00339 0.00365 0.00403 0.00420 0.00583 0.00746 0.00844 0.00916 0.01223 0.01282 0.01379 0.01451 0.01486 0.01604 0.01643 0.01707 0.01791 0.01821 0.01912 0.01973 0.02202 0.02211 0.02398 0.02445 0.02548 0.02643 0.02832 0.02849 0.03127 0.03222 0.03640 0.03919 0.03996 0.04289 0.04589 0.04661 0.04947 0.04973 0.05501 0.05613 0.06387 0.06610 0.07475 0.08622 0.09120 0.09390 0.09485 0.10457 0.10612 0.10866 0.11074 0.11127 0.11244 0.11344 0.11759 0.11790 0.12277 0.12535 0.12686 0.13808 0.14604 0.14952 0.15136 0.15995 0.16314 0.16881 0.16921 0.17184 0.17324 0.17364 0.17856 0.18452 0.18858 0.18985 0.19477 0.19625 0.19832 0.20559 0.20736 0.21826 0.22046 0.22193 0.22323 0.22627 0.23671 0.23778 0.24125 0.24868 0.25407 0.26442 0.26636 0.27542 0.28067 0.29492 0.30699 0.31803 0.32036 0.33249 0.33321 0.33639 0.33920 0.34063 0.34261 0.34480 0.34900 0.35280 0.36091 0.36536 0.36633 0.36782 0.37107 0.37166 0.37457 0.37751 0.37778 0.38583 0.39019 0.40821 0.40858 0.42053 0.43263 0.44801 0.45185 0.46864 0.46928 0.47097 0.47955 0.50831 0.52040 0.54650 0.56853 0.58169 0.58345 0.60971 0.65231 0.74835 0.76185 0.77467 0.82270 0.86295 Angle between quadratic step and forces= 77.50 degrees. 1 2 0.00002007 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 R51 R52 R53 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 A88 A89 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 D129 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3.776852 2.495937 2.697321 4.644006 3.816181 4.686093 2.539460 3.025652 4.185005 2.801875 1.448361 0.000000 7.113320 6.317873 6.845723 4.886255 4.612697 3.433709 3.737956 5.551916 4.146813 4.842599 2.771731 2.718847 3.796444 2.248697 2.171410 1.080806 0.000000 7.064019 6.582443 7.410459 5.158659 4.338219 2.964366 2.650582 4.989475 4.947139 5.892697 3.777307 4.349595 5.533968 3.982829 2.479345 1.365010 2.110441 0.000000 6.640783 6.323332 7.267506 4.976571 3.953878 2.658872 2.075642 4.423863 5.038270 6.054747 4.072704 4.905330 6.093074 4.676895 2.689636 2.106842 3.058776 1.089103 0.000000 8.498156 8.020630 8.828727 6.591221 5.767302 4.390256 3.961132 6.372196 6.305013 7.201075 5.055334 5.373137 6.530867 4.769529 3.852179 2.526286 2.783653 1.446139 2.135707 0.000000 9.209988 8.867386 9.759037 7.491003 6.523515 5.205015 4.585494 6.967146 7.366246 8.304518 6.201474 6.616500 7.819839 5.972466 4.932900 3.781089 4.191996 2.492753 2.571798 1.525531 0.000000 10.844002 10.550236 11.467154 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4.139030 3.478997 5.042041 4.641857 2.564367 3.088836 3.612724 3.573346 1.396873 0.000000 12.088513 11.484226 12.114332 10.076626 9.467487 8.156584 7.831837 10.130985 9.518469 10.201096 8.213707 8.005462 8.792478 7.311265 7.379868 6.025447 5.529381 5.622354 6.478044 4.480500 5.153560 4.575744 5.996803 5.724976 3.199654 3.144843 3.589045 3.375153 2.388620 1.208136 0.000000 11.444844 10.965199 11.740571 9.529586 8.713552 7.338147 6.835371 9.274664 9.151830 9.975205 7.834432 7.855162 8.936156 6.997643 6.748282 5.346234 5.242060 4.392124 4.924275 2.951481 2.638165 1.823479 3.612701 2.891913 2.561950 3.896049 4.441412 4.605087 1.468886 2.111146 3.317366 0.000000 11.636219 11.109662 11.837040 9.675454 8.930509 7.570922 7.149877 9.536710 9.229334 10.007027 7.899387 7.816307 8.905831 6.851304 6.897167 5.512233 5.366919 4.620616 5.140926 3.271780 2.840408 2.419092 3.872546 2.663038 3.045308 4.377187 4.675737 5.277769 2.138057 2.882602 4.056429 1.092404 0.000000 12.672678 12.172754 12.921173 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8.264593 10.670302 11.028503 11.909811 9.793349 9.974663 10.980865 9.306656 8.608955 7.296216 7.259766 6.311296 6.714134 4.986359 4.698304 3.103302 5.247613 5.351493 4.430987 5.305599 6.157393 5.381923 3.393655 2.772680 3.340483 2.950609 3.909247 2.114621 2.957601 1.011031 0.000000 14.710905 14.318372 15.141440 12.903605 11.996083 10.639990 10.000738 12.442500 12.590993 13.425430 11.291148 11.305093 12.304206 10.481689 10.173635 8.787724 8.638159 7.821729 8.262092 6.399869 5.944058 4.260462 6.625458 6.291696 5.789608 6.702473 7.293162 7.009330 4.493717 3.707464 4.272228 3.682252 4.234435 2.451986 2.496008 1.370969 2.060574 0.000000 15.367945 14.912819 15.685469 13.478374 12.636972 11.264517 10.690666 13.143356 13.076529 13.864786 11.739495 11.629702 12.612496 10.712941 10.692620 9.272695 9.040391 8.359861 8.850899 6.914488 6.447480 4.880103 7.228165 6.610078 6.268861 7.180788 7.589995 7.650194 4.903190 4.139921 4.723282 4.012253 4.277488 2.797672 2.328809 2.278902 3.167420 1.225417 0.000000 15.421381 15.121028 16.004293 13.742166 12.750454 11.431625 10.702652 13.099548 13.539456 14.417263 12.290596 12.420985 13.422891 11.680673 11.106575 9.778146 9.715516 8.755357 9.096269 7.391897 6.874135 5.083904 7.384004 7.341057 6.857900 7.723945 8.449254 7.828403 5.670071 4.858768 5.258108 4.921954 5.585417 3.795361 4.006285 2.435483 2.533969 1.534767 2.436624 0.000000 14.823638 14.599176 15.535441 13.252576 12.190917 10.905725 10.109871 12.464612 13.152998 14.074891 11.955262 12.211753 13.248338 11.538386 10.706348 9.440369 9.493164 8.344519 8.576400 7.046306 6.434352 4.620375 6.803158 6.981881 6.671659 7.614506 8.463049 7.635843 5.616533 4.990639 5.473648 4.845500 5.592949 3.986072 4.434711 2.571472 2.314070 2.158203 3.224857 1.096220 0.000000 15.596096 15.276616 16.135055 13.906068 12.948802 11.642526 10.941456 13.313610 13.677918 14.532460 12.437085 12.540006 13.482352 11.845160 11.291861 9.972496 9.851240 9.038400 9.447763 7.706721 7.382011 5.670775 7.905644 7.939487 7.032648 7.700895 8.428696 7.683789 5.880592 4.883885 5.028274 5.385483 6.142187 4.110583 4.357400 2.795085 2.739274 2.131969 3.008708 1.096723 1.753075 0.000000 16.780429 16.494760 17.387368 15.113928 14.105950 12.785433 12.040009 14.437334 14.914516 15.793711 13.655699 13.764291 14.781217 12.974459 12.467068 11.129635 11.069965 10.072494 10.372431 8.691120 8.042370 6.220521 8.536369 8.393041 8.208814 9.129832 9.794163 9.294459 6.974268 6.188837 6.608837 6.078578 6.578215 4.986705 4.965963 3.747556 3.986760 2.546674 2.868920 1.497995 2.155309 2.118882 0.000000 17.109685 16.877364 17.808420 15.512513 14.453428 13.150569 12.363882 14.732974 15.375746 16.284003 14.136646 14.302493 15.387581 13.475763 12.904917 11.599723 11.637406 10.441384 10.610249 9.084941 8.175231 6.369796 8.582805 8.372638 8.827079 9.951930 10.611850 10.225893 7.630391 7.108114 7.750057 6.479690 6.792641 5.708672 5.638554 4.612521 4.907671 3.497859 3.578607 2.839432 3.049249 3.738535 1.750532 0.000000 18.814036 18.565770 19.481895 17.191929 16.149764 14.838568 14.063717 16.441359 17.020391 17.910363 15.761488 15.868263 16.924656 15.014753 14.555482 13.225961 13.205528 12.103266 12.312600 10.724369 9.868683 8.065479 10.308338 10.045655 10.373444 11.414765 12.018180 11.674611 9.121434 8.457154 8.970362 8.029005 8.306361 7.101412 6.888653 6.016378 6.348475 4.752720 4.619432 3.975363 4.398690 4.583881 2.507194 1.738213 0.000000 19.535935 19.308932 20.237162 17.943580 16.885400 15.584554 14.797353 17.155551 17.792482 18.689194 16.541051 16.659212 17.736701 15.785807 15.325761 14.009582 14.017711 12.857252 13.018900 11.492148 10.549393 8.776262 10.955611 10.656258 11.213605 12.314745 12.903473 12.614364 9.972490 9.382092 9.951049 8.806196 9.001765 7.974673 7.724605 6.945525 7.296284 5.701114 5.486095 4.998473 5.345753 5.652491 3.559559 2.462669 1.081132 0.000000 19.112953 18.826176 19.712592 17.440756 16.436453 15.113082 14.367576 16.763730 17.219720 18.084626 15.944557 15.997701 17.000132 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9.855270 9.680810 9.306281 10.109647 10.719182 10.239528 8.041201 7.113270 7.368910 7.243596 7.727536 6.013747 5.875467 4.830160 5.084752 3.582586 3.685354 2.577447 3.331255 2.698191 1.369452 2.570600 2.328788 3.378241 1.430041 2.224336 0.000000 18.150111 17.811812 18.651555 16.426813 15.486447 14.165662 13.474177 15.862976 16.150127 16.978443 14.876702 14.884785 15.805433 14.112295 13.764930 12.409098 12.224441 11.483181 11.903120 10.104993 9.693982 7.933489 10.255228 10.110759 9.398650 10.049707 10.637873 10.108176 8.145348 7.081478 7.157625 7.523115 8.075903 6.167866 6.039383 5.011584 5.217437 3.862826 4.018575 2.887269 3.715188 2.577083 2.156740 3.618835 3.351927 4.360627 2.224394 2.637642 1.084749 0.000000 0.3300343 0.0290988 0.0277306 1 -2426.39641090 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 6.32D-14 1.00D-09 XBig12= 1.59D+03 3.26D+01. AX will form 32 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 6.32D-14 1.00D-09 XBig12= 1.98D+02 3.10D+00. 152 vectors produced by pass 2 Test12= 6.32D-14 1.00D-09 XBig12= 1.98D+00 1.96D-01. 150 vectors produced by pass 3 Test12= 6.32D-14 1.00D-09 XBig12= 1.17D-02 9.34D-03. 150 vectors produced by pass 4 Test12= 6.32D-14 1.00D-09 XBig12= 4.09D-05 7.41D-04. 149 vectors produced by pass 5 Test12= 6.32D-14 1.00D-09 XBig12= 6.00D-08 2.60D-05. 44 vectors produced by pass 6 Test12= 6.32D-14 1.00D-09 XBig12= 7.82D-11 7.45D-07. 6 vectors produced by pass 7 Test12= 6.32D-14 1.00D-09 XBig12= 8.14D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 957 with 153 vectors. Isotropic polarizability for W= 0.000000 543.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.67078 4.70723 4.82312 4.94962 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 48 49 50 O N O C C C H H C H C N O O C C H C H C C S H H C C O O N C O C H C H N H C O C H H C S C H C H C H -0.427388 0.378793 -0.430828 0.245823 -0.072355 -0.153784 0.133398 0.150922 -0.075995 0.167404 0.170897 0.361411 -0.411601 -0.408717 0.151160 -0.124200 0.125886 -0.104459 0.107554 0.030793 -0.413972 0.083195 0.162078 0.170828 0.249859 0.473427 -0.620054 -0.609844 -0.495291 0.592679 -0.492470 -0.064371 0.177273 -0.060663 0.177532 -0.511025 0.301317 0.599093 -0.539154 -0.334049 0.155828 0.175620 -0.128417 0.221958 -0.307962 0.148427 -0.069762 0.113972 -0.082939 0.112175 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 11 12 13 14 15 16 18 20 21 22 25 26 27 28 29 30 31 32 34 36 38 39 40 43 44 45 47 49 O N O C C C C C N O O C C C C C S C C O O N C O C C N C O C C S C C C -0.427388 0.378793 -0.430828 0.245823 0.078567 -0.020386 0.091408 0.170897 0.361411 -0.411601 -0.408717 0.151160 0.001687 0.003095 0.030793 -0.081066 0.083195 0.249859 0.473427 -0.620054 -0.609844 -0.495291 0.592679 -0.492470 0.112901 0.116868 -0.209708 0.599093 -0.539154 -0.002601 -0.128417 0.221958 -0.159534 0.044210 0.029236 -1.00002 950.375 55.257 410.305 79.375 8.244 270.495 989.468 65.344 536.066 89.216 16.734 363.675 -8.4782 -0.0022 -0.0015 0.0024 2.6660 3.4443 11.3297 12.0238 17.4404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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999.9750 1004.5512 1011.6876 1063.0567 1076.3547 1085.2836 1104.0263 1121.4225 1148.3100 1156.1234 1159.4666 1169.2594 1180.9106 1216.8083 1219.6751 1227.0453 1236.8235 1256.3262 1277.0297 1286.0769 1289.0455 1301.0689 1305.7944 1328.9606 1337.5296 1343.6083 1358.0737 1369.0514 1379.1955 1384.0869 1392.7026 1396.2709 1409.3881 1450.2684 1460.2173 1463.4742 1501.8531 1508.1068 1533.9481 1549.1706 1567.3436 1593.8197 1605.0032 1630.9140 1641.8786 1663.1190 1726.6707 1762.6922 1841.5256 3051.6056 3056.0591 3093.6648 3100.8442 3113.5891 3130.8287 3149.5191 3212.7572 3227.4819 3229.6206 3243.7777 3251.0861 3267.2238 3274.2398 3626.6941 9.3333 8.1199 7.7091 8.7226 8.6893 9.1496 9.8893 10.2275 7.9354 11.1937 10.0806 6.9896 10.7838 9.2898 6.8716 13.0229 7.7048 10.7888 6.0194 6.1491 7.7087 8.0219 3.1638 7.6819 7.0210 7.2285 4.7743 5.5762 5.9366 4.2341 5.5806 6.5040 8.6199 6.5341 6.8342 4.2162 5.5635 7.0304 5.5066 1.5358 5.8558 5.1203 5.7462 5.4012 5.0162 3.9889 4.4326 2.0722 5.6893 6.1220 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