Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 2-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 60 60 (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 483.7070999999997 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;1;12;14;2;3;4;6;7;8;9;10;11;5;13;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nCl0O0O0O0H0O0O0O0O0O0O0N0H0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.615,-1.127,-2.801;2.622,-1.656,2.003;-2.444,-2.395,-1.841;.292,-1.29,3.263;-.628,-1.347,3.863;1.8,1.145,2.166;-1.544,.905,2.587;3.077,.447,-2.383;-3.205,2.61,1.482;3.804,2.759,-.581;1.278,4.933,-1.534;3.889,-1.975,-.648;4.143,-1.438,.301;1.552,3.115,-.098;1.445,-1.848,-.128;-1.089,-1.934,.126;.072,-1.625,-.835;1.594,-1.067,1.206;2.582,-1.512,-1.107;-2.517,-1.92,-.494;-.951,-.982,1.273;.308,-1.146,2.045;1.967,.393,1.013;-3.166,-.539,-.466;2.703,-.014,-1.303;-1.758,.061,1.515;2.425,.903,-.149;-2.823,.393,.542;-3.441,-2.884,.28;-4.164,-.207,-1.403;3.852,-3.411,-.374;4.916,-1.67,-1.643;-3.467,1.644,.55;2.682,2.346,-.301;-4.797,1.033,-1.368;-4.445,1.959,-.394;1.564,4.556,-.199;1.451,-2.919,.105;-.917,-2.955,.498;.027,-2.292,-1.704;-.013,-.601,-1.218;2.339,-1.955,-2.083;-3.046,-3.906,.255;-4.437,-2.935,-.175;-3.563,-2.588,1.328;2.77,-1.107,2.792;-2.109,-3.307,-1.82;3.299,-3.658,.536;3.443,-3.986,-1.213;4.865,-3.788,-.183;4.651,-2.022,-2.647;5.153,-.602,-1.681;5.865,-2.147,-1.37;-5.55,1.311,-2.101;-4.944,2.924,-.383;.663,2.666,.102;-3.757,3.392,1.311;2.545,4.948,.086;.79,4.951,.465;1.278,5.905,-1.563; g16 /usr/local/g16/l1.exe "/home/sgervasoni/clomocycline_0/geom/Gau-2016691.inp" -scrdir="/home/sgervasoni/clomocycline_0/geom/" NProcShared=48 Mem=54Gb 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 NEW-compound 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 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 2 2 3 3 4 4 6 7 8 9 9 10 11 11 12 12 12 12 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 29 29 29 30 31 31 31 32 32 32 33 35 35 36 37 37 30 18 46 20 47 5 22 23 26 25 33 57 34 37 60 13 19 31 32 34 37 56 17 18 19 38 17 20 21 39 40 41 22 23 25 42 24 29 22 26 27 28 30 27 28 34 33 43 44 45 35 48 49 50 51 52 53 36 36 54 55 58 59 1.7333 1.4279 0.9725 1.4302 0.9718 1.0998 1.2266 1.3867 1.3811 1.2324 1.3676 0.9724 1.2279 1.4164 0.9724 1.1196 1.4606 1.4624 1.4621 1.3818 1.4446 1.0158 1.5604 1.553 1.5376 1.0961 1.5385 1.5568 1.497 1.1002 1.0964 1.0966 1.5375 1.5192 1.5156 1.099 1.5262 1.5434 1.4859 1.3408 1.3491 1.415 1.4086 1.5 1.4803 1.4736 1.4071 1.096 1.0962 1.0958 1.3927 1.0931 1.0963 1.0976 1.0964 1.0946 1.0967 1.3953 1.3893 1.087 1.0864 1.0942 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 18 20 5 33 37 13 13 13 19 19 31 34 34 37 17 17 17 18 18 19 17 17 17 20 20 21 15 15 15 16 16 40 2 2 2 15 15 22 12 12 12 15 15 25 3 3 3 16 16 24 16 16 22 4 4 18 6 6 18 20 20 28 8 8 19 7 7 21 23 23 25 24 24 26 20 20 20 43 43 44 1 1 24 12 12 12 48 48 49 12 12 12 51 51 52 9 9 28 10 10 14 30 30 36 33 33 35 11 11 11 14 14 58 2 3 4 9 11 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 46 47 22 57 60 19 31 32 31 32 32 37 56 56 18 19 38 19 38 38 20 21 39 21 39 39 16 40 41 40 41 41 15 22 23 22 23 23 15 25 42 25 42 42 16 24 29 24 29 29 22 26 26 18 21 21 18 27 27 28 30 30 19 27 27 21 28 28 25 34 34 26 33 33 43 44 45 44 45 45 24 35 35 48 49 50 49 50 50 51 52 53 52 53 53 28 36 36 14 27 27 36 54 54 35 55 55 14 58 59 58 59 59 109.2403 107.9949 123.9666 109.8437 107.1072 108.5024 108.5366 108.5071 110.3357 110.3994 110.4946 122.5517 119.9072 117.5123 113.6886 109.327 103.9328 111.4749 107.9553 110.1717 116.2073 106.3385 106.2375 112.5799 106.6425 108.4627 110.628 107.9568 111.0951 109.9945 110.3177 106.7432 109.9432 106.0449 106.8918 111.2632 113.4369 108.9088 113.1012 106.4103 110.4357 110.9386 108.2918 107.5301 108.9824 109.8481 107.1837 113.0097 110.1083 107.5414 113.9536 125.2763 120.1363 123.9734 121.1855 114.8033 112.7044 123.5079 123.7842 120.3968 120.1563 119.3635 120.4829 120.1175 119.3377 121.4826 118.9888 119.2666 119.6342 121.214 119.1425 119.6639 118.6004 121.6661 110.8074 111.3988 112.1815 105.9393 108.2903 107.9612 126.5678 112.0 121.0087 112.9956 112.401 110.2751 109.26 104.1473 107.298 112.7318 112.2858 110.3462 109.4978 107.3054 104.2206 122.969 115.8408 121.177 126.4075 120.8129 112.7796 119.7311 121.7105 118.5429 120.0958 121.0382 118.8659 109.2525 109.3403 109.4647 110.2797 108.1775 110.3032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 46 46 46 47 47 47 5 5 57 57 60 60 60 13 13 13 31 31 31 32 32 32 13 13 13 19 19 19 32 32 32 13 13 13 19 19 19 31 31 31 37 37 56 56 34 34 34 56 56 56 18 18 18 19 19 19 38 38 38 17 17 17 19 19 19 38 38 38 17 17 17 18 18 18 38 38 38 20 20 20 21 21 21 39 39 39 17 17 17 21 21 21 39 39 39 17 17 20 20 39 39 2 2 15 15 23 23 2 2 15 15 22 22 12 12 15 15 42 42 3 3 16 16 29 29 3 3 3 16 16 16 24 24 24 16 16 26 26 16 16 22 22 6 6 18 18 20 20 30 30 20 20 28 28 8 8 19 19 7 7 21 21 23 23 25 25 24 24 26 26 1 1 24 24 9 9 28 28 30 30 54 54 2 2 2 3 3 3 4 4 9 9 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 33 33 33 33 35 35 35 35 18 18 18 20 20 20 22 22 33 33 37 37 37 19 19 19 19 19 19 19 19 19 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 37 37 37 37 37 37 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 33 33 33 33 35 35 35 35 36 36 36 36 36 36 36 36 15 22 23 16 24 29 18 21 28 36 14 58 59 15 25 42 15 25 42 15 25 42 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 10 27 10 27 11 58 59 11 58 59 16 40 41 16 40 41 16 40 41 2 22 23 2 22 23 2 22 23 12 25 42 12 25 42 12 25 42 15 40 41 15 40 41 15 40 41 3 24 29 3 24 29 3 24 29 22 26 22 26 22 26 4 21 4 21 4 21 6 27 6 27 6 27 8 27 8 27 8 27 28 30 28 30 28 30 43 44 45 43 44 45 43 44 45 4 18 4 18 7 28 7 28 25 34 25 34 26 33 26 33 1 35 1 35 23 34 23 34 24 33 24 33 10 14 10 14 9 36 9 36 36 54 36 54 35 55 35 55 33 55 33 55 174.2013 -65.4157 50.6712 61.1672 -174.5248 -57.9716 -179.9682 2.3878 -179.7711 -1.0804 178.9925 -60.2317 60.7041 -63.3213 58.7279 175.14 55.4652 177.5144 -66.0735 177.8907 -60.06 56.3521 45.9638 170.1929 -70.1292 -72.8019 51.4273 171.1052 164.8285 -70.9423 48.7356 -170.3851 -46.1354 69.6584 -51.6001 72.6497 -171.5565 70.7322 -165.018 -49.2242 0.1023 -179.8144 178.1011 -1.8156 89.8105 -30.3905 -151.0994 -88.2336 151.5654 30.8565 -53.9218 -174.3235 68.958 -179.1986 60.3997 -56.3189 63.1873 -57.2144 -173.9329 159.883 42.7086 -80.5006 -75.994 166.8317 43.6225 45.1384 -72.036 164.7548 -166.8578 73.6651 -44.1197 66.5941 -52.8831 -170.6678 -53.237 -172.7141 69.5011 -172.9042 -53.7266 63.7654 60.9197 -179.9027 -62.4108 -54.4909 64.6867 -177.8214 33.9496 -88.4737 151.2493 156.9238 34.5005 -85.7765 -84.2417 153.3349 33.0579 -62.3546 108.4748 169.3061 -19.8644 51.5411 -137.6295 20.249 -161.9713 139.7708 -42.4495 -94.4659 83.3138 -72.4713 106.8632 166.1856 -14.4799 41.6926 -138.9728 88.5512 -88.5919 -148.0386 34.8183 -29.7912 153.0657 -150.4124 32.9291 -28.4739 154.8676 93.2594 -83.3991 59.4042 -58.2701 -179.4313 -59.0068 -176.6811 62.1577 177.4692 59.7948 -61.3664 -127.3905 54.7618 61.2622 -116.5855 -178.8643 -4.8051 -8.5597 165.4994 173.8761 -5.0076 -5.3876 175.7286 4.4267 -178.5584 -178.8884 -1.8735 -10.0734 178.0119 173.2336 1.3189 177.4688 -3.6242 -5.3775 173.5295 -172.2615 10.8179 13.53 -163.3906 120.0914 -59.9866 -58.7977 121.1242 179.9673 1.3445 -3.0804 178.2969 -173.1718 5.3759 -0.1696 178.378 -178.9236 1.0066 -0.2074 179.7227 -0.3946 179.6737 -178.9881 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.36066 2.73204 1.83530 2.70534 1.82961 1.93406 2.50130 2.36708 2.38261 2.33948 2.55611 1.83070 2.33629 2.70992 1.82964 1.96064 2.91276 2.83624 2.83696 2.60459 2.69734 1.92583 2.91141 2.88931 2.88975 2.07169 2.90697 2.94693 2.84495 2.07778 2.06492 2.06308 2.87417 2.95959 2.93549 2.06222 2.93377 2.92158 2.59801 2.72673 2.70865 2.69360 2.65174 2.72420 2.80818 2.83174 2.68296 2.06311 2.05387 2.06678 2.63506 2.05499 2.05935 2.05848 2.05692 2.05490 2.05818 2.64037 2.61646 2.04826 2.05209 2.06862 2.07473 1.86092 1.88350 1.82111 1.90300 1.86892 1.82837 1.87321 1.89498 1.94515 1.99506 1.92039 2.12293 2.01618 2.09658 1.93979 1.91861 1.88799 1.91329 1.87427 1.92943 1.95692 1.94883 1.88324 1.96797 1.83318 1.86546 1.95547 1.88752 1.92066 1.92290 1.90181 1.87375 1.86656 1.88736 1.85161 1.91614 1.99288 1.94375 1.93294 1.93887 1.83703 1.95968 1.94384 1.84600 1.86727 1.91588 1.94897 1.94189 1.85989 1.92871 2.15565 2.05607 2.06423 1.99039 2.13829 2.15347 1.98301 2.19691 2.10196 2.10962 2.13654 2.03703 2.00147 2.22583 2.05468 2.11584 2.09766 2.06581 2.10880 2.11065 2.06363 2.07215 2.09681 2.09826 1.91003 1.97096 1.92704 1.87480 1.89154 1.88720 2.14522 2.00328 2.13229 1.91560 1.89567 1.89220 1.92374 1.91279 1.92349 1.90215 1.90341 1.88176 1.92206 1.93445 1.91924 2.08392 2.10440 2.09479 2.10790 2.15291 2.02217 2.09701 2.08905 2.09711 2.09002 2.09465 2.09735 1.91476 1.93329 1.92395 1.88983 1.89315 1.90809 3.08984 -1.13075 0.95619 2.97087 -1.20315 0.94211 -3.08889 0.00539 -3.11063 0.01689 3.13582 -1.06199 1.05216 -0.68797 1.50237 -2.79080 1.33219 -2.76065 -0.77063 -2.75992 -0.56958 1.42044 1.07556 -3.10337 -1.01324 -0.91689 1.18737 -3.00569 3.13440 -1.04453 1.04560 -3.00555 -0.90674 1.17667 -0.97172 1.12709 -3.07268 1.23230 -2.95207 -0.86866 0.16573 -2.99733 2.98121 -0.18184 1.50986 -0.60195 -2.67086 -1.29092 2.88045 0.81155 -1.07878 3.08180 1.03998 3.08299 0.96038 -1.08143 0.97471 -1.14790 3.09348 2.90855 0.86485 -1.33211 -1.25012 2.98937 0.79241 0.84674 -1.19695 2.88927 -2.97209 1.13250 -0.93408 1.17392 -1.00467 -3.07125 -0.88896 -3.06756 1.14905 2.95454 -1.22648 0.82496 0.72677 2.82894 -1.40281 -1.31828 0.78389 2.83533 -0.86964 -2.96219 1.21743 1.34789 -0.74466 -2.84823 -2.91029 1.28034 -0.82322 -0.24783 3.02516 -2.46965 0.80334 1.80792 -1.20228 0.66839 -2.42541 2.69904 -0.39477 -1.35947 1.82991 -1.26922 1.82061 2.96284 -0.23052 0.78043 -2.41293 1.57535 -1.51754 -2.53251 0.65779 -0.40905 2.78125 -1.88844 1.25321 0.17504 -2.96649 2.23756 -0.90397 1.03320 -1.05419 3.11383 -1.00004 -3.08743 1.08059 -3.11205 1.08374 -1.03142 -3.00321 0.08662 0.00641 3.09624 2.99952 -0.23657 -0.01771 3.02939 2.93001 -0.19546 -0.15304 3.00468 0.39263 -2.93953 -2.74902 0.20201 -0.24531 2.97450 2.89634 -0.16703 3.13290 -0.02438 -0.06451 3.06139 2.67162 -0.27925 -0.37649 2.95582 -2.86535 0.29832 0.29195 -2.82756 3.02996 -0.09764 -0.30507 2.85052 -3.04669 0.10223 0.02258 -3.11168 3.10323 0.01343 -0.05253 3.14086 0.09104 -3.10243 -3.05791 0.03181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000109 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.295585e-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 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 2 2 3 3 4 4 6 7 8 9 9 10 11 11 12 12 12 12 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 29 29 29 30 31 31 31 32 32 32 33 35 35 36 37 37 30 18 46 20 47 5 22 23 26 25 33 57 34 37 60 13 19 31 32 34 37 56 17 18 19 38 17 20 21 39 40 41 22 23 25 42 24 29 22 26 27 28 30 27 28 34 33 43 44 45 35 48 49 50 51 52 53 36 36 54 55 58 59 1.7784 1.4457 0.9712 1.4316 0.9682 1.0235 1.3236 1.2526 1.2608 1.238 1.3526 0.9688 1.2363 1.434 0.9682 1.0375 1.5414 1.5009 1.5013 1.3783 1.4274 1.0191 1.5406 1.529 1.5292 1.0963 1.5383 1.5594 1.5055 1.0995 1.0927 1.0917 1.5209 1.5661 1.5534 1.0913 1.5525 1.546 1.3748 1.4429 1.4334 1.4254 1.4032 1.4416 1.486 1.4985 1.4198 1.0917 1.0869 1.0937 1.3944 1.0875 1.0898 1.0893 1.0885 1.0874 1.0891 1.3972 1.3846 1.0839 1.0859 1.0947 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 18 20 5 33 37 13 13 13 19 19 31 34 34 37 17 17 17 18 18 19 17 17 17 20 20 21 15 15 15 16 16 40 2 2 2 15 15 22 12 12 12 15 15 25 3 3 3 16 16 24 16 16 22 4 4 18 6 6 18 20 20 28 8 8 19 7 7 21 23 23 25 24 24 26 20 20 20 43 43 44 1 1 24 12 12 12 48 48 49 12 12 12 51 51 52 9 9 28 10 10 14 30 30 36 33 33 35 11 11 11 14 14 58 2 3 4 9 11 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 46 47 22 57 60 19 31 32 31 32 32 37 56 56 18 19 38 19 38 38 20 21 39 21 39 39 16 40 41 40 41 41 15 22 23 22 23 23 15 25 42 25 42 42 16 24 29 24 29 29 22 26 26 18 21 21 18 27 27 28 30 30 19 27 27 21 28 28 25 34 34 26 33 33 43 44 45 44 45 45 24 35 35 48 49 50 49 50 50 51 52 53 52 53 53 28 36 36 14 27 27 36 54 54 35 55 55 14 58 59 58 59 59 106.6227 107.9164 104.3418 109.0337 107.0814 104.7579 107.3269 108.5743 111.4487 114.3087 110.0301 121.6348 115.5187 120.1251 111.1419 109.9285 108.1737 109.6234 107.3876 110.5483 112.1231 111.6597 107.9018 112.7562 105.0332 106.8832 112.0404 108.1469 110.0458 110.1741 108.9658 107.3578 106.9463 108.1375 106.0894 109.7869 114.1838 111.3684 110.7493 111.0891 105.2542 112.2815 111.3739 105.7678 106.9865 109.7718 111.6678 111.2621 106.5639 110.507 123.5099 117.8041 118.2716 114.0412 122.5151 123.3845 113.6179 125.8738 120.4335 120.8721 122.4149 116.7131 114.6757 127.5309 117.7245 121.2284 120.1869 118.3619 120.8253 120.9314 118.2371 118.7252 120.1386 120.2216 109.4368 112.9278 110.411 107.4181 108.3772 108.1286 122.9122 114.7797 122.171 109.7557 108.6138 108.415 110.2223 109.5946 110.2078 108.9851 109.0572 107.8171 110.1258 110.836 109.9644 119.3996 120.5731 120.0224 120.7737 123.3525 115.8617 120.1496 119.6937 120.1554 119.7493 120.0145 120.1693 109.7078 110.7694 110.2344 108.2791 108.4693 109.3253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 46 46 46 47 47 47 5 5 57 57 60 60 60 13 13 13 31 31 31 32 32 32 13 13 13 19 19 19 32 32 32 13 13 13 19 19 19 31 31 31 37 37 56 56 34 34 34 56 56 56 18 18 18 19 19 19 38 38 38 17 17 17 19 19 19 38 38 38 17 17 17 18 18 18 38 38 38 20 20 20 21 21 21 39 39 39 17 17 17 21 21 21 39 39 39 17 17 20 20 39 39 2 2 15 15 23 23 2 2 15 15 22 22 12 12 15 15 42 42 3 3 16 16 29 29 3 3 3 16 16 16 24 24 24 16 16 26 26 16 16 22 22 6 6 18 18 20 20 30 30 20 20 28 28 8 8 19 19 7 7 21 21 23 23 25 25 24 24 26 26 1 1 24 24 9 9 28 28 30 30 54 2 2 2 3 3 3 4 4 9 9 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 33 33 33 33 35 35 35 18 18 18 20 20 20 22 22 33 33 37 37 37 19 19 19 19 19 19 19 19 19 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 37 37 37 37 37 37 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 33 33 33 33 35 35 35 35 36 36 36 36 36 36 36 15 22 23 16 24 29 18 21 28 36 14 58 59 15 25 42 15 25 42 15 25 42 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 10 27 10 27 11 58 59 11 58 59 16 40 41 16 40 41 16 40 41 2 22 23 2 22 23 2 22 23 12 25 42 12 25 42 12 25 42 15 40 41 15 40 41 15 40 41 3 24 29 3 24 29 3 24 29 22 26 22 26 22 26 4 21 4 21 4 21 6 27 6 27 6 27 8 27 8 27 8 27 28 30 28 30 28 30 43 44 45 43 44 45 43 44 45 4 18 4 18 7 28 7 28 25 34 25 34 26 33 26 33 1 35 1 35 23 34 23 34 24 33 24 33 10 14 10 14 9 36 9 36 36 54 36 54 35 55 35 55 33 55 33 177.0346 -64.7877 54.7851 170.218 -68.9356 53.9791 -176.9801 0.3087 -178.226 0.9675 179.6688 -60.8482 60.2836 -39.4179 86.0795 -159.9007 76.3288 -158.1738 -44.154 -158.1318 -32.6344 81.3854 61.625 -177.8099 -58.0543 -52.5339 68.0311 -172.2133 179.5877 -59.8472 59.9084 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 483.7070999999997 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-0.000002800 0.000001732 0.000000845 -0.000002893 0.000000503 0.000000255 -0.000001304 0.000002022 -0.000001012 0.000003161 0.000000424 0.000000959 -0.000002645 -0.000002022 -0.000000738 0.000001211 0.000005301 -0.000000293 -0.000000497 0.000006260 -0.000000866 0.000001476 0.000005966 0.000000265 -0.000001924 0.000004483 0.000000073 -0.000000857 0.000002573 -0.000000353 0.000000081 0.000004617 0.000000201 0.000000064 -0.000003132 -0.000000734 0.000003110 -0.000002923 0.000000307 -0.000000120 -0.000003260 -0.000001411 0.000005214 -0.000002259 0.000001261 -0.000003215 -0.000004132 0.000000737 -0.000001234 -0.000005201 0.000001393 -0.000002991 -0.000006770 483.7070999999997 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;1;12;14;2;3;4;6;7;8;9;10;11;5;13;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nCl0O0O0O0H0O0O0O0O0O0O0N0H0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1126,.0082,-2.557;2.3632,-.7574,2.0731;-1.9506,.3029,-1.7498;.2053,.5948,2.8202;-.7625,.6962,3.1375;2.0113,1.9211,1.0264;-2.2537,.5043,2.9678;3.4751,-.7759,-2.6309;-4.7509,-.2932,3.3212;3.4473,1.9668,-2.9016;2.2765,4.992,-1.9821;3.7386,-2.2036,.2205;3.6134,-1.6336,1.0783;3.2688,3.1363,-.9594;1.2913,-1.5863,.1032;-1.2368,-1.2876,-.0926;.0954,-1.4099,-.852;1.4451,-.3752,1.0237;2.5761,-1.7862,-.7016;-2.4057,-.8447,-1.025;-1.1029,-.4161,1.1276;.1064,-.0419,1.6641;2.0752,.8806,.3319;-3.6724,-.4795,-.205;2.9487,-.531,-1.5375;-2.3044,-.0905,1.8573;2.7097,.7626,-.9479;-3.6163,-.3624,1.2144;-2.6947,-2.0366,-1.9662;-4.9184,-.2495,-.8081;3.6299,-3.6456,.6222;5.103,-1.9279,-.3419;-4.8147,-.2726,1.9703;3.1606,1.9783,-1.6991;-6.09,-.1153,-.064;-6.0472,-.181,1.3184;3.5177,4.3987,-1.5772;1.0957,-2.458,.7386;-1.5179,-2.2903,.2604;.0678,-2.2702,-1.5252;.2362,-.5192,-1.4673;2.4727,-2.601,-1.4201;-1.7856,-2.2977,-2.5114;-3.4641,-1.8182,-2.7021;-3.0135,-2.9095,-1.3894;2.4944,.0291,2.6275;-2.6007,.4958,-2.4409;2.6427,-3.8386,1.0355;3.7975,-4.2655,-.2583;4.3883,-3.8508,1.3767;5.1906,-2.4129,-1.3124;5.2331,-.8535,-.4474;5.838,-2.3247,.3572;-7.0352,.0339,-.573;-6.9638,-.113,1.8966;2.8769,3.0951,-.0196;-5.6495,-.2519,3.6807;4.17,4.2357,-2.441;4.0292,5.0457,-.8526;2.4882,5.8444,-2.3895; Gaussian 16 GINC-ENVY SGERVASONI NEW-compound 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 0 0 0 0 0 0 0 0 0 0 0 0 0 483.7070999999997 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;1;12;14;2;3;4;6;7;8;9;10;11;5;13;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nCl0O0O0O0H0O0O0O0O0O0O0N0H0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1126,.0082,-2.557;2.3632,-.7574,2.0731;-1.9506,.3029,-1.7498;.2053,.5948,2.8202;-.7625,.6962,3.1375;2.0113,1.9211,1.0264;-2.2537,.5043,2.9678;3.4751,-.7759,-2.6309;-4.7509,-.2932,3.3212;3.4473,1.9668,-2.9016;2.2765,4.992,-1.9821;3.7386,-2.2036,.2205;3.6134,-1.6336,1.0783;3.2688,3.1363,-.9594;1.2913,-1.5863,.1032;-1.2368,-1.2876,-.0926;.0954,-1.4099,-.852;1.4451,-.3752,1.0237;2.5761,-1.7862,-.7016;-2.4057,-.8447,-1.025;-1.1029,-.4161,1.1276;.1064,-.0419,1.6641;2.0752,.8806,.3319;-3.6724,-.4795,-.205;2.9487,-.531,-1.5375;-2.3044,-.0905,1.8573;2.7097,.7626,-.9479;-3.6163,-.3624,1.2144;-2.6947,-2.0366,-1.9662;-4.9184,-.2495,-.8081;3.6299,-3.6456,.6222;5.103,-1.9279,-.3419;-4.8147,-.2726,1.9703;3.1606,1.9783,-1.6991;-6.09,-.1153,-.064;-6.0472,-.181,1.3184;3.5177,4.3987,-1.5772;1.0957,-2.458,.7386;-1.5179,-2.2903,.2604;.0678,-2.2702,-1.5252;.2362,-.5192,-1.4673;2.4727,-2.601,-1.4201;-1.7856,-2.2977,-2.5114;-3.4641,-1.8182,-2.7021;-3.0135,-2.9095,-1.3894;2.4944,.0291,2.6275;-2.6007,.4958,-2.4409;2.6427,-3.8386,1.0355;3.7975,-4.2655,-.2583;4.3883,-3.8508,1.3767;5.1906,-2.4129,-1.3124;5.2331,-.8535,-.4474;5.838,-2.3247,.3572;-7.0352,.0339,-.573;-6.9638,-.113,1.8966;2.8769,3.0951,-.0196;-5.6495,-.2519,3.6807;4.17,4.2357,-2.441;4.0292,5.0457,-.8526;2.4882,5.8444,-2.3895; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 2 2 3 3 4 4 6 7 8 9 9 10 11 11 12 12 12 12 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 29 29 29 30 31 31 31 32 32 32 33 35 35 36 37 37 30 18 46 20 47 5 22 23 26 25 33 57 34 37 60 13 19 31 32 34 37 56 17 18 19 38 17 20 21 39 40 41 22 23 25 42 24 29 22 26 27 28 30 27 28 34 33 43 44 45 35 48 49 50 51 52 53 36 36 54 55 58 59 1.7784 1.4457 0.9712 1.4316 0.9682 1.0235 1.3236 1.2526 1.2608 1.238 1.3526 0.9688 1.2363 1.434 0.9682 1.0375 1.5414 1.5009 1.5013 1.3783 1.4274 1.0191 1.5406 1.529 1.5292 1.0963 1.5383 1.5594 1.5055 1.0995 1.0927 1.0917 1.5209 1.5661 1.5534 1.0913 1.5525 1.546 1.3748 1.4429 1.4334 1.4254 1.4032 1.4416 1.486 1.4985 1.4198 1.0917 1.0869 1.0937 1.3944 1.0875 1.0898 1.0893 1.0885 1.0874 1.0891 1.3972 1.3846 1.0839 1.0859 1.0947 1.0979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 18 20 5 33 37 13 13 13 19 19 31 34 34 37 17 17 17 18 18 19 17 17 17 20 20 21 15 15 15 16 16 40 2 2 2 15 15 22 12 12 12 15 15 25 3 3 3 16 16 24 16 16 22 4 4 18 6 6 18 20 20 28 8 8 19 7 7 21 23 23 25 24 24 26 20 20 20 43 43 44 1 1 24 12 12 12 48 48 49 12 12 12 51 51 52 9 9 28 10 10 14 30 30 36 33 33 35 11 11 11 14 14 58 2 3 4 9 11 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 46 47 22 57 60 19 31 32 31 32 32 37 56 56 18 19 38 19 38 38 20 21 39 21 39 39 16 40 41 40 41 41 15 22 23 22 23 23 15 25 42 25 42 42 16 24 29 24 29 29 22 26 26 18 21 21 18 27 27 28 30 30 19 27 27 21 28 28 25 34 34 26 33 33 43 44 45 44 45 45 24 35 35 48 49 50 49 50 50 51 52 53 52 53 53 28 36 36 14 27 27 36 54 54 35 55 55 14 58 59 58 59 59 106.6227 107.9164 104.3418 109.0337 107.0814 104.7579 107.3269 108.5743 111.4487 114.3087 110.0301 121.6348 115.5187 120.1251 111.1419 109.9285 108.1737 109.6234 107.3876 110.5483 112.1231 111.6597 107.9018 112.7562 105.0332 106.8832 112.0404 108.1469 110.0458 110.1741 108.9658 107.3578 106.9463 108.1375 106.0894 109.7869 114.1838 111.3684 110.7493 111.0891 105.2542 112.2815 111.3739 105.7678 106.9865 109.7718 111.6678 111.2621 106.5639 110.507 123.5099 117.8041 118.2716 114.0412 122.5151 123.3845 113.6179 125.8738 120.4335 120.8721 122.4149 116.7131 114.6757 127.5309 117.7245 121.2284 120.1869 118.3619 120.8253 120.9314 118.2371 118.7252 120.1386 120.2216 109.4368 112.9278 110.411 107.4181 108.3772 108.1286 122.9122 114.7797 122.171 109.7557 108.6138 108.415 110.2223 109.5946 110.2078 108.9851 109.0572 107.8171 110.1258 110.836 109.9644 119.3996 120.5731 120.0224 120.7737 123.3525 115.8617 120.1496 119.6937 120.1554 119.7493 120.0145 120.1693 109.7078 110.7694 110.2344 108.2791 108.4693 109.3253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 46 46 46 47 47 47 5 5 57 57 60 60 60 13 13 13 31 31 31 32 32 32 13 13 13 19 19 19 32 32 32 13 13 13 19 19 19 31 31 31 37 37 56 56 34 34 34 56 56 56 18 18 18 19 19 19 38 38 38 17 17 17 19 19 19 38 38 38 17 17 17 18 18 18 38 38 38 20 20 20 21 21 21 39 39 39 17 17 17 21 21 21 39 39 39 17 17 20 20 39 39 2 2 15 15 23 23 2 2 15 15 22 22 12 12 15 15 42 42 3 3 16 16 29 29 3 3 3 16 16 16 24 24 24 16 16 26 26 16 16 22 22 6 6 18 18 20 20 30 30 20 20 28 28 8 8 19 19 7 7 21 21 23 23 25 25 24 24 26 26 1 1 24 24 9 9 28 28 30 30 54 54 2 2 2 3 3 3 4 4 9 9 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 33 33 33 33 35 35 35 35 18 18 18 20 20 20 22 22 33 33 37 37 37 19 19 19 19 19 19 19 19 19 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 37 37 37 37 37 37 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 33 33 33 33 35 35 35 35 36 36 36 36 36 36 36 36 15 22 23 16 24 29 18 21 28 36 14 58 59 15 25 42 15 25 42 15 25 42 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 10 27 10 27 11 58 59 11 58 59 16 40 41 16 40 41 16 40 41 2 22 23 2 22 23 2 22 23 12 25 42 12 25 42 12 25 42 15 40 41 15 40 41 15 40 41 3 24 29 3 24 29 3 24 29 22 26 22 26 22 26 4 21 4 21 4 21 6 27 6 27 6 27 8 27 8 27 8 27 28 30 28 30 28 30 43 44 45 43 44 45 43 44 45 4 18 4 18 7 28 7 28 25 34 25 34 26 33 26 33 1 35 1 35 23 34 23 34 24 33 24 33 10 14 10 14 9 36 9 36 36 54 36 54 35 55 35 55 33 55 33 55 177.0346 -64.7877 54.7851 170.218 -68.9356 53.9791 -176.9801 0.3087 -178.226 0.9675 179.6688 -60.8482 60.2836 -39.4179 86.0795 -159.9007 76.3288 -158.1738 -44.154 -158.1318 -32.6344 81.3854 61.625 -177.8099 -58.0543 -52.5339 68.0311 -172.2133 179.5877 -59.8472 59.9084 -172.2053 -51.9522 67.4183 -55.6754 64.5777 -176.0518 70.6058 -169.1411 -49.7706 9.4962 -171.7335 170.8103 -10.4193 86.5088 -34.4892 -153.0289 -73.9628 165.0392 46.4995 -61.8097 176.5739 59.5867 176.6423 55.0259 -61.9612 55.8468 -65.7696 177.2433 166.6474 49.5521 -76.3246 -71.6266 171.2781 45.4015 48.5146 -68.5806 165.5427 -170.2885 64.8873 -53.5191 67.2605 -57.5637 -175.97 -50.934 -175.7583 65.8354 169.2826 -70.2719 47.2668 41.641 162.0865 -80.3748 -75.5314 44.914 162.4528 -49.8264 -169.7211 69.7536 77.2286 -42.6661 -163.1914 -166.747 73.3583 -47.1671 -14.2001 173.3287 -141.5006 46.0282 103.5857 -68.8855 38.2964 -138.9656 154.6437 -22.6183 -77.8918 104.8462 -72.7201 104.3139 169.759 -13.207 44.716 -138.25 90.2611 -86.9482 -145.1021 37.6887 -23.4365 159.3543 -108.1998 71.8037 10.0293 -169.9672 128.2029 -51.7935 59.1981 -60.4008 178.4094 -57.2979 -176.8968 61.9134 -178.3072 62.0939 -59.0959 -172.0713 4.9632 0.3669 177.4014 171.8597 -13.5545 -1.0148 173.5711 167.877 -11.1994 -8.7689 172.1548 22.4959 -168.4225 -157.5075 11.5742 -14.0554 170.4262 165.9479 -9.5704 179.5022 -1.3971 -3.696 175.4047 153.0728 -15.9995 -21.5714 169.3563 -164.1718 17.0931 16.7285 -162.0067 173.6038 -5.5942 -17.4789 163.3231 -174.5627 5.8571 1.294 -178.2862 177.802 0.7696 -3.0096 179.9581 5.2163 -177.756 -175.2054 1.8223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00117 0.00144 0.00188 0.00217 0.00250 0.00265 0.00320 0.00406 0.00425 0.00469 0.00643 0.00754 0.00777 0.00881 0.01061 0.01128 0.01154 0.01305 0.01393 0.01547 0.01714 0.01916 0.02046 0.02138 0.02159 0.02485 0.02578 0.02913 0.03096 0.03154 0.03462 0.03509 0.03557 0.03625 0.03845 0.04013 0.04036 0.04265 0.04412 0.04437 0.04533 0.04650 0.04694 0.04735 0.04796 0.04837 0.04880 0.04916 0.04990 0.05063 0.05273 0.05498 0.05596 0.05919 0.06235 0.06556 0.06630 0.06822 0.07414 0.07797 0.08452 0.08466 0.09498 0.10032 0.10689 0.11463 0.11749 0.12060 0.12175 0.12222 0.12268 0.12723 0.13084 0.13477 0.13609 0.14643 0.14756 0.14880 0.15008 0.15233 0.15934 0.16270 0.16302 0.16873 0.16943 0.17075 0.17453 0.17534 0.17737 0.17779 0.17914 0.18657 0.18809 0.18825 0.18852 0.19460 0.19902 0.20146 0.20299 0.20399 0.20540 0.21053 0.21102 0.21280 0.21744 0.22352 0.22746 0.23098 0.23210 0.24336 0.24944 0.25925 0.26257 0.26391 0.26841 0.26905 0.27566 0.28448 0.29115 0.30000 0.30462 0.30551 0.30913 0.31273 0.31544 0.31955 0.32281 0.32450 0.32821 0.33212 0.33340 0.33802 0.33981 0.34191 0.34570 0.34798 0.35117 0.35151 0.35177 0.35342 0.35524 0.35644 0.35841 0.36064 0.36125 0.36178 0.36219 0.36747 0.37135 0.38325 0.39083 0.40466 0.41503 0.42223 0.42311 0.44385 0.44974 0.47587 0.48062 0.49177 0.51126 0.51298 0.51643 0.51830 0.51887 0.58143 0.63247 0.68034 0.68503 0.75214 0.77979 0.88079 0.94120 Angle between quadratic step and forces= 74.82 degrees. 1 2 0.00000827 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 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 3.36066 2.73204 1.83530 2.70534 1.82961 1.93406 2.50130 2.36708 2.38261 2.33948 2.55611 1.83070 2.33629 2.70992 1.82964 1.96064 2.91276 2.83624 2.83696 2.60459 2.69734 1.92583 2.91141 2.88931 2.88975 2.07169 2.90697 2.94693 2.84495 2.07778 2.06492 2.06308 2.87417 2.95959 2.93549 2.06222 2.93377 2.92158 2.59801 2.72673 2.70865 2.69360 2.65174 2.72420 2.80818 2.83174 2.68296 2.06311 2.05387 2.06678 2.63506 2.05499 2.05935 2.05848 2.05692 2.05490 2.05818 2.64037 2.61646 2.04826 2.05209 2.06862 2.07473 1.86092 1.88350 1.82111 1.90300 1.86892 1.82837 1.87321 1.89498 1.94515 1.99506 1.92039 2.12293 2.01618 2.09658 1.93979 1.91861 1.88799 1.91329 1.87427 1.92943 1.95692 1.94883 1.88324 1.96797 1.83318 1.86546 1.95547 1.88752 1.92066 1.92290 1.90181 1.87375 1.86656 1.88736 1.85161 1.91614 1.99288 1.94375 1.93294 1.93887 1.83703 1.95968 1.94384 1.84600 1.86727 1.91588 1.94897 1.94189 1.85989 1.92871 2.15565 2.05607 2.06423 1.99039 2.13829 2.15347 1.98301 2.19691 2.10196 2.10962 2.13654 2.03703 2.00147 2.22583 2.05468 2.11584 2.09766 2.06581 2.10880 2.11065 2.06363 2.07215 2.09681 2.09826 1.91003 1.97096 1.92704 1.87480 1.89154 1.88720 2.14522 2.00328 2.13229 1.91560 1.89567 1.89220 1.92374 1.91279 1.92349 1.90215 1.90341 1.88176 1.92206 1.93445 1.91924 2.08392 2.10440 2.09479 2.10790 2.15291 2.02217 2.09701 2.08905 2.09711 2.09002 2.09465 2.09735 1.91476 1.93329 1.92395 1.88983 1.89315 1.90809 3.08984 -1.13076 0.95618 2.97087 -1.20315 0.94211 -3.08889 0.00539 -3.11063 0.01689 3.13581 -1.06200 1.05215 -0.68797 1.50237 -2.79079 1.33219 -2.76065 -0.77063 -2.75992 -0.56958 1.42044 1.07556 -3.10337 -1.01324 -0.91689 1.18737 -3.00569 3.13440 -1.04453 1.04560 -3.00555 -0.90674 1.17667 -0.97172 1.12709 -3.07268 1.23230 -2.95207 -0.86866 0.16574 -2.99731 2.98120 -0.18185 1.50986 -0.60195 -2.67086 -1.29089 2.88048 0.81157 -1.07878 3.08180 1.03998 3.08299 0.96038 -1.08143 0.97471 -1.14790 3.09348 2.90855 0.86485 -1.33211 -1.25012 2.98937 0.79240 0.84674 -1.19696 2.88926 -2.97209 1.13250 -0.93408 1.17392 -1.00468 -3.07126 -0.88897 -3.06756 1.14904 2.95454 -1.22648 0.82496 0.72677 2.82894 -1.40280 -1.31827 0.78390 2.83534 -0.86963 -2.96219 1.21743 1.34789 -0.74466 -2.84823 -2.91028 1.28034 -0.82322 -0.24784 3.02516 -2.46965 0.80334 1.80791 -1.20228 0.66840 -2.42541 2.69904 -0.39476 -1.35947 1.82991 -1.26921 1.82062 2.96285 -0.23051 0.78044 -2.41292 1.57535 -1.51753 -2.53251 0.65779 -0.40904 2.78126 -1.88844 1.25321 0.17504 -2.96649 2.23756 -0.90397 1.03320 -1.05419 3.11383 -1.00004 -3.08743 1.08059 -3.11205 1.08374 -1.03142 -3.00321 0.08662 0.00640 3.09624 2.99952 -0.23657 -0.01771 3.02939 2.93001 -0.19547 -0.15305 3.00467 0.39263 -2.93953 -2.74902 0.20201 -0.24531 2.97450 2.89634 -0.16703 3.13290 -0.02438 -0.06451 3.06139 2.67162 -0.27924 -0.37649 2.95583 -2.86534 0.29833 0.29197 -2.82755 3.02996 -0.09764 -0.30506 2.85053 -3.04669 0.10223 0.02259 -3.11168 3.10323 0.01343 -0.05253 3.14086 0.09104 -3.10243 -3.05791 0.03181 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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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dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 6.93D-14 1.00D-09 XBig12= 3.93D+02 1.19D+01. AX will form 96 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 6.93D-14 1.00D-09 XBig12= 5.41D+01 7.73D-01. 180 vectors produced by pass 2 Test12= 6.93D-14 1.00D-09 XBig12= 7.30D-01 8.56D-02. 180 vectors produced by pass 3 Test12= 6.93D-14 1.00D-09 XBig12= 2.63D-03 4.45D-03. 180 vectors produced by pass 4 Test12= 6.93D-14 1.00D-09 XBig12= 4.86D-06 1.49D-04. 141 vectors produced by pass 5 Test12= 6.93D-14 1.00D-09 XBig12= 6.06D-09 4.92D-06. 26 vectors produced by pass 6 Test12= 6.93D-14 1.00D-09 XBig12= 5.87D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 6.93D-14 1.00D-09 XBig12= 6.36D-15 5.19D-09. 1 vectors produced by pass 8 Test12= 6.93D-14 1.00D-09 XBig12= 1.24D-15 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1071 with 183 vectors. Isotropic polarizability for W= 0.000000 404.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.36045 1.36750 1.37210 1.38110 1.38781 1.40238 1.41171 1.42139 1.42543 1.43381 1.44347 1.45133 1.46263 1.46996 1.48284 1.49476 1.50863 1.51603 1.52979 1.53938 1.55677 1.56033 1.56807 1.57677 1.58031 1.58706 1.59484 1.59886 1.60659 1.61298 1.62123 1.63807 1.64415 1.65802 1.66001 1.66972 1.68248 1.68513 1.69388 1.69734 1.70147 1.70836 1.71390 1.72055 1.72609 1.73105 1.73744 1.74466 1.75458 1.77016 1.77493 1.78562 1.79048 1.79924 1.80102 1.81268 1.81439 1.81661 1.82092 1.82423 1.82852 1.83221 1.83715 1.84039 1.84757 1.85412 1.86117 1.86653 1.87161 1.87709 1.89009 1.89309 1.90037 1.90576 1.90926 1.92147 1.92488 1.93642 1.94003 1.94618 1.95378 1.95895 1.96305 1.97143 1.97852 1.98740 1.98817 1.99474 1.99545 1.99718 1.99974 2.00621 2.01044 2.01660 2.02065 2.02793 2.03434 2.03888 2.04459 2.05339 2.06212 2.06332 2.06630 2.08007 2.08654 2.09329 2.09462 2.10604 2.10831 2.11231 2.12301 2.13878 2.14325 2.15105 2.15973 2.16661 2.16979 2.18239 2.19985 2.20344 2.20688 2.22153 2.22407 2.25118 2.25230 2.26571 2.27221 2.28196 2.29970 2.31121 2.31755 2.32714 2.33514 2.33964 2.35011 2.35235 2.36266 2.36331 2.36754 2.37001 2.38063 2.38680 2.39270 2.39657 2.41068 2.41561 2.42395 2.43151 2.43476 2.44229 2.45273 2.45632 2.46844 2.47200 2.48538 2.49413 2.49692 2.49956 2.51616 2.52323 2.53151 2.54353 2.55106 2.55321 2.56336 2.56849 2.57282 2.57415 2.58251 2.58615 2.59189 2.60647 2.61310 2.62988 2.63324 2.64032 2.64381 2.65221 2.65614 2.66479 2.66592 2.67153 2.67197 2.67983 2.68484 2.69107 2.69709 2.69776 2.70106 2.71111 2.71603 2.72615 2.73343 2.73670 2.74721 2.75228 2.76059 2.76471 2.77677 2.78862 2.80665 2.82129 2.82767 2.83675 2.84292 2.85036 2.85627 2.86481 2.87297 2.87962 2.88989 2.89599 2.90392 2.90559 2.91616 2.93657 2.94312 2.94763 2.95783 2.96999 2.97910 2.98364 2.99161 2.99749 3.00854 3.01883 3.02599 3.02811 3.04502 3.06472 3.07442 3.08794 3.10824 3.14420 3.16731 3.19029 3.19613 3.20930 3.22391 3.24055 3.26736 3.27321 3.28382 3.31249 3.32631 3.36896 3.37983 3.39580 3.40878 3.41505 3.44075 3.44450 3.44753 3.45361 3.45655 3.46246 3.47606 3.48531 3.50107 3.52428 3.54569 3.55135 3.56120 3.57605 3.69769 3.87725 3.98825 4.01676 4.07170 4.07431 4.08649 4.09954 4.14074 4.15329 4.18936 4.21875 4.24623 4.25962 4.27769 4.31409 4.32457 4.38804 4.44139 4.45759 4.47314 4.47936 4.48693 4.50917 4.53140 4.53398 4.61309 4.65065 4.69990 4.72430 4.74984 4.77225 4.82088 4.90554 4.95491 5.06245 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 51 52 53 54 55 56 57 58 59 60 Cl O O O H O O O O O O N H N C C 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 H H H H H -0.032905 -0.573196 -0.572414 -0.567552 0.376014 -0.601319 -0.599243 -0.564901 -0.542613 -0.590513 -0.572002 -0.457994 0.362848 -0.556664 -0.142528 -0.133155 -0.192129 0.153489 -0.014861 0.189897 0.020761 0.326388 0.389466 0.131962 0.347235 0.367960 -0.105581 -0.003195 -0.335101 -0.174080 -0.202244 -0.187842 0.306658 0.552711 -0.060259 -0.129476 0.187631 0.133892 0.128954 0.124783 0.134743 0.154064 0.123744 0.122386 0.121327 0.347956 0.329639 0.172586 0.179971 0.175779 0.178232 0.171852 0.166090 0.140407 0.131082 0.287667 0.349642 0.104837 0.096059 0.323055 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.032905 -0.225241 -0.242775 -0.191539 -0.601319 -0.599243 -0.564901 -0.192971 -0.590513 -0.248947 -0.095147 -0.268997 -0.008636 -0.004202 0.067397 0.153489 0.139203 0.189897 0.020761 0.326388 0.389466 0.131962 0.347235 0.367960 -0.105581 -0.003195 0.032356 -0.174080 0.326093 0.328332 0.306658 0.552711 0.080148 0.001606 0.388527 0.00000 474.522 -4.702 320.106 -18.532 17.981 420.169 499.602 -7.292 361.781 -19.175 45.779 538.792 -4.1707 0.0012 0.0023 0.0028 1.8550 5.3150 19.4032 21.7185 36.1573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2627 21.6172 36.1301 36.2350 55.1810 58.5937 65.0051 80.1819 88.7989 91.8840 103.3873 112.1535 120.3352 146.2169 158.5858 166.7428 174.2838 182.6229 191.6053 196.4330 202.0632 207.0216 234.6515 236.5457 263.1207 272.9498 279.9275 285.5368 298.6377 302.1469 313.3912 320.4695 326.4903 330.4268 343.5234 352.1651 361.9310 368.2504 370.3934 381.5030 390.5028 406.0204 411.6913 424.0430 433.9773 449.5820 461.7809 464.2292 491.1386 496.4632 505.5311 524.3811 529.0065 536.1861 564.3863 589.5646 602.9952 625.7555 641.0097 660.0349 670.6172 695.8111 699.3951 711.5483 728.6441 743.3025 752.7329 769.0282 783.8651 802.1605 811.1406 823.7461 825.1442 871.1416 875.9880 881.7505 915.5594 933.9199 952.7462 958.8004 965.3291 973.3624 977.5798 1005.7017 1007.8319 1010.6208 1029.8304 1041.9601 1065.9906 1073.7631 1077.0582 1088.6141 1105.4815 1129.2758 1133.3584 1142.9119 1147.6510 1151.8394 1173.1836 1176.7977 1200.8607 1205.2074 1211.1322 1221.0966 1226.0266 1248.8484 1252.8484 1270.5891 1286.2704 1288.1609 1309.1977 1311.2930 1319.4799 1331.8579 1341.6879 1346.8906 1354.3033 1363.3746 1368.4283 1376.2909 1383.2570 1391.7482 1400.5480 1415.0915 1423.6939 1434.7950 1446.2059 1451.6005 1465.0901 1474.4334 1477.9576 1485.1480 1493.3902 1500.8671 1503.5883 1507.1283 1507.9842 1513.4670 1513.8906 1518.0726 1523.4403 1555.2471 1607.4442 1615.4070 1622.1785 1645.9437 1665.3688 1675.1401 1732.5575 2733.8340 3010.9618 3022.7718 3055.6360 3074.0328 3084.0530 3087.2788 3098.7262 3103.0148 3122.9234 3138.3325 3146.1296 3191.8091 3194.0160 3194.5228 3198.1262 3208.8526 3211.3570 3222.6960 3226.0572 3447.9519 3762.2084 3787.1074 3788.8763 3792.3365 7.6059 6.5046 5.2315 5.8515 5.6786 2.9097 5.9417 5.8598 7.0067 5.6506 8.1678 7.1606 5.6793 4.5707 1.8155 4.2296 2.5444 3.7838 1.0993 1.2165 3.9270 4.5651 1.8883 2.0441 3.7185 3.8477 3.5657 2.6328 3.3608 3.6006 4.7599 5.8661 2.9815 3.8979 4.1428 5.3383 4.6209 4.0336 4.6535 4.0187 7.2338 5.8285 1.3798 1.7059 3.2242 3.0641 5.6581 4.4447 7.2887 4.2311 4.5180 4.2277 5.9067 4.7780 6.0550 5.6259 4.5410 4.0352 4.5593 5.9157 5.1465 1.6123 4.8706 5.5887 4.9502 5.0897 5.5416 5.7622 4.4927 8.7680 3.5426 3.0288 2.5916 4.6424 4.6972 3.7581 3.4482 2.2860 1.3261 3.2473 2.8829 1.2632 2.2064 2.9508 5.7538 3.3614 2.7434 3.7321 1.9830 1.6390 2.0683 2.5897 2.8415 2.9808 3.0300 2.3415 2.0652 2.6462 1.7010 1.6340 1.9739 1.7022 2.1270 1.9071 1.6801 2.2618 1.6593 1.3256 2.9748 2.1299 1.1075 3.8713 1.4612 1.5703 1.7662 2.0978 2.4996 2.1528 2.6376 1.9218 1.8517 1.5244 2.7503 1.6752 1.4274 4.5628 3.7156 1.1419 1.3710 1.1557 1.1065 1.0764 1.4064 1.0609 1.6305 1.0875 1.0932 1.1046 1.0842 1.0581 1.0778 1.9808 5.4118 5.6888 6.6054 2.2145 9.1048 8.2727 8.7168 1.0804 1.0831 1.0628 1.0837 1.0439 1.0606 1.1015 1.0316 1.0321 1.0873 1.1018 1.1005 1.1078 1.0966 1.0911 1.1074 1.1056 1.1064 1.0860 1.0944 1.0814 1.0657 1.0662 1.0662 1.0659 0.0017 0.0018 0.0040 0.0045 0.0102 0.0059 0.0148 0.0222 0.0326 0.0281 0.0514 0.0531 0.0485 0.0576 0.0269 0.0693 0.0455 0.0744 0.0238 0.0277 0.0945 0.1153 0.0613 0.0674 0.1517 0.1689 0.1646 0.1265 0.1766 0.1937 0.2754 0.3550 0.1872 0.2507 0.2880 0.3901 0.3566 0.3223 0.3761 0.3446 0.6499 0.5661 0.1378 0.1807 0.3578 0.3649 0.7109 0.5644 1.0359 0.6144 0.6803 0.6849 0.9739 0.8093 1.1364 1.1521 0.9728 0.9310 1.1038 1.5184 1.3637 0.4599 1.4037 1.6671 1.5485 1.6568 1.8500 2.0078 1.6264 3.3241 1.3733 1.2109 1.0396 2.0757 2.1237 1.7215 1.7030 1.1747 0.7092 1.7588 1.5828 0.7051 1.2423 1.7584 3.4434 2.0228 1.7142 2.3873 1.3276 1.1134 1.4137 1.8082 2.0460 2.2397 2.2931 1.8021 1.6026 2.0685 1.3794 1.3332 1.6771 1.4567 1.8382 1.6754 1.4879 2.0784 1.5345 1.2608 2.8998 2.0823 1.1185 3.9220 1.4989 1.6412 1.8733 2.2423 2.7012 2.3576 2.9101 2.1448 2.0876 1.7397 3.1785 1.9764 1.7046 5.5343 4.5787 1.4176 1.7339 1.4803 1.4241 1.3988 1.8480 1.4080 2.1718 1.4553 1.4647 1.4907 1.4641 1.4366 1.4738 2.8229 8.2389 8.7466 10.2411 3.5347 14.8779 13.6772 15.4164 4.7577 5.7853 5.7213 5.9615 5.8121 5.9434 6.1855 5.8363 5.8549 6.2480 6.3936 6.4179 6.6497 6.5910 6.5605 6.6735 6.7074 6.7227 6.6453 6.7105 7.5748 8.8871 9.0094 9.0183 9.0322 0.8680 0.9722 7.3955 1.3805 4.5863 0.3953 1.5113 8.3356 5.6474 9.0049 5.5548 3.0078 2.1857 7.9442 0.5064 11.8863 1.5971 7.2921 2.7978 164.3469 17.3827 18.0821 1.6182 9.0279 7.8021 9.4064 18.8799 31.1754 52.4931 29.9732 7.9400 5.2859 51.8917 27.4015 29.1379 5.5510 53.8165 2.4769 36.4284 43.9414 6.7462 22.1384 112.4652 193.2296 16.3875 46.0714 5.1059 26.0780 27.9953 25.0981 27.4455 20.7518 64.7904 12.7910 49.7503 1.8249 15.8155 24.0612 12.4411 35.5621 2.5004 207.8452 44.5931 6.2606 12.6174 39.3989 10.7570 10.2669 10.8399 46.8966 22.3799 46.4074 40.7130 32.6398 23.0106 4.5393 40.1223 57.8759 1.2214 17.4938 8.4991 68.1720 109.7926 22.1951 81.6852 33.7687 22.7003 245.5551 25.3088 36.7802 31.1610 9.5939 71.0296 103.3789 38.7613 71.2997 8.1222 92.1468 28.6137 22.0926 157.4171 50.1782 57.2649 93.4026 226.0942 71.2416 2.6310 129.9130 530.9823 193.7731 16.7242 249.6521 30.8342 57.3376 257.8931 39.0809 59.8269 164.4229 286.9719 183.0993 64.3566 16.4095 52.1721 23.1581 18.2463 111.5175 186.1761 6.0203 93.9623 10.8204 5.2161 19.9428 64.3362 11.7381 60.7087 18.1453 59.5304 35.6514 74.8230 5.3188 143.5796 1220.1830 489.1112 70.0990 309.1126 596.7332 588.7583 113.0838 822.3329 751.8750 30.2566 125.1207 32.1678 14.1292 32.2416 50.3499 11.0873 25.9656 31.5463 30.6796 29.0144 38.0228 11.9761 12.3127 28.5405 57.7051 36.3098 348.5435 1.8219 396.4316 113.6478 71.7107 149.3056 19.4897 -0.12 -0.17 0.02 -0.04 0.01 -0.02 -0.10 -0.04 -0.05 -0.02 0.09 -0.06 -0.02 0.09 -0.06 0.07 0.02 0.01 -0.01 0.09 -0.05 0.02 0.03 -0.02 0.02 0.03 0.03 0.07 0.04 0.02 0.30 0.10 0.12 -0.05 -0.00 -0.03 -0.05 -0.02 -0.02 0.17 -0.00 0.05 -0.03 0.05 -0.04 -0.02 0.03 -0.02 -0.03 0.07 -0.04 -0.02 0.04 -0.03 -0.03 0.03 -0.03 -0.05 -0.03 -0.01 -0.02 0.05 -0.04 -0.02 0.06 -0.05 0.03 0.03 -0.01 -0.05 -0.05 0.01 0.01 0.03 -0.02 -0.02 0.05 -0.03 0.03 0.03 -0.01 -0.02 0.00 0.00 -0.04 -0.07 0.03 -0.07 -0.11 0.03 -0.07 -0.01 -0.06 -0.03 -0.01 0.00 -0.01 -0.01 0.03 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