Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 25-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 (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 362.31889999999976 -1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;3;4;5;6;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7696,-.2297,1.8604;-6.1995,-1.1664,-.1935;4.1763,2.0057,.3414;4.7873,-.3961,-2.3225;1.1759,3.0294,-.5242;.2529,2.7717,1.5523;2.3703,.6273,-.2921;-3.5371,-1.1805,-.2257;-4.6589,.7001,-1.1588;2.5797,-.8342,-.3426;4.0778,-.5203,-.0347;1.5017,-1.3966,.6079;3.65,.9617,.0281;.6781,-.1638,.9375;1.2487,.9333,.4214;5.1866,-.8091,-1.0148;2.0559,-2.1226,1.8227;-1.7671,-1.3218,.7864;-2.2396,-.6399,-.4981;-3.248,-1.3559,1.1656;5.5244,-2.2963,-1.0471;.8298,2.3227,.5744;-4.6378,-.4594,-.5818;-6.9857,.4337,-.4365;-6.0521,1.1072,-1.4256;2.4217,-1.2087,-1.3643;4.3821,-.8609,.9658;.8863,-2.1019,.0355;6.0851,-.2424,-.7451;1.2546,-2.5815,2.4112;2.7429,-2.9176,1.514;2.6084,-1.4442,2.482;-1.3472,-2.3238,.6364;-2.2,.4555,-.5052;-1.8074,-1.0305,-1.4236;-3.6086,-2.3109,1.5581;-3.6149,-.5329,1.7908;4.6583,-2.8865,-1.3666;6.3269,-2.4942,-1.7654;5.838,-2.6533,-.0613;5.5261,-.5828,-2.9267;-7.0012,.972,.5162;-8.0057,.3439,-.8181;-6.3097,.8411,-2.4584;-6.1389,2.1958,-1.3414; g16 Output=mol.log NProcShared=64 Mem=64Gb 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 24 24 24 25 25 14 18 23 24 13 16 41 22 22 10 13 15 19 20 23 23 25 11 12 26 13 16 27 14 17 28 15 22 21 29 30 31 32 19 20 33 34 35 36 37 38 39 40 25 42 43 44 45 1.7181 1.8279 1.7577 1.7993 1.2104 1.4283 0.9725 1.3513 1.2209 1.4773 1.3609 1.3641 1.4318 1.4318 1.3632 1.2953 1.4758 1.5613 1.5433 1.0996 1.5438 1.5078 1.0998 1.5188 1.5199 1.0972 1.34 1.4592 1.5254 1.096 1.095 1.0951 1.0955 1.5291 1.5291 1.0967 1.0961 1.0936 1.0937 1.0967 1.0957 1.095 1.0943 1.5177 1.0944 1.0927 1.0972 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 23 16 10 10 13 19 19 20 23 7 7 7 11 11 12 10 10 10 13 13 16 10 10 10 14 14 17 3 3 7 1 1 12 7 7 14 4 4 4 11 11 21 12 12 12 30 30 31 1 1 1 19 19 20 8 8 8 18 18 34 8 8 8 18 18 36 16 16 16 38 38 39 5 5 6 2 2 8 2 2 2 25 25 42 9 9 9 24 24 44 1 2 4 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 24 41 13 15 15 20 23 23 25 11 12 26 12 26 26 13 16 27 16 27 27 14 17 28 17 28 28 7 11 11 12 15 15 14 22 22 11 21 29 21 29 29 30 31 32 31 32 32 19 20 33 20 33 33 18 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 6 15 15 8 9 9 25 42 43 42 43 43 24 44 45 44 45 45 99.6206 90.0395 107.5136 96.768 110.8768 126.5127 92.7598 118.835 118.7942 110.0502 86.007 103.9133 110.3857 128.4647 112.9289 110.3515 86.2807 122.6099 112.496 114.4624 109.6916 109.1801 102.5117 114.3077 107.7418 114.3309 109.3199 108.3275 132.9782 135.8927 90.8664 122.8444 126.6621 110.4916 111.5877 120.2968 128.0929 109.5217 108.9309 107.7566 111.3061 110.1131 109.134 111.28 110.5001 111.6614 107.8383 107.7665 107.6263 113.3134 113.3368 114.6634 85.3539 114.2577 112.6034 87.2389 114.286 112.6007 116.0989 115.4369 109.7049 87.2397 112.9002 113.2321 115.3284 116.6564 109.8999 110.8723 110.6324 111.2496 106.8977 108.2684 108.7796 125.4389 109.8266 124.7345 116.5462 116.3588 127.0872 102.3486 109.0289 112.4541 110.9632 112.5237 109.3421 109.906 108.9605 109.5776 111.1864 110.0106 107.1456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 24 24 23 23 23 41 41 41 13 13 13 15 15 15 10 10 15 15 10 10 13 13 20 20 20 23 23 23 19 19 19 23 23 23 19 19 20 20 25 25 23 23 23 7 7 7 12 12 12 26 26 26 7 7 7 11 11 11 26 26 26 10 10 16 16 27 27 10 10 10 13 13 13 27 27 27 10 10 17 17 28 28 10 10 10 14 14 14 28 28 28 1 1 12 12 7 7 14 14 4 4 4 11 11 11 29 29 29 1 1 1 20 20 20 33 33 33 1 1 1 19 19 19 33 33 33 2 2 2 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 14 14 18 18 18 23 23 24 24 24 16 16 16 10 10 10 10 10 10 13 13 13 13 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 22 22 22 22 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 12 15 19 20 33 8 9 25 42 43 11 21 29 11 12 26 11 12 26 3 11 3 11 14 22 14 22 18 34 35 18 34 35 18 36 37 18 36 37 2 9 2 9 2 8 24 44 45 13 16 27 13 16 27 13 16 27 14 17 28 14 17 28 14 17 28 3 7 3 7 3 7 4 21 29 4 21 29 4 21 29 1 15 1 15 1 15 30 31 32 30 31 32 30 31 32 7 22 7 22 5 6 5 6 38 39 40 38 39 40 38 39 40 8 34 35 8 34 35 8 34 35 8 36 37 8 36 37 8 36 37 9 44 45 9 44 45 9 44 45 -60.5558 120.0009 -72.3782 -167.5338 61.2642 163.6024 -15.4533 27.1618 -90.4137 148.1447 179.1695 -58.8819 59.3919 -2.2059 126.4837 -115.2034 -135.5627 -6.8732 111.4397 -172.426 2.2258 -50.1258 124.5259 3.0534 -178.5395 -113.0048 65.4023 21.0714 -96.4083 137.5401 146.3123 28.8327 -97.219 -21.0721 -137.4687 96.8388 -146.3448 97.2586 -28.4339 -178.943 -0.0036 -67.5162 111.4232 -3.5648 177.4941 25.9461 -96.1151 146.9471 1.935 -114.8755 111.7241 -102.6839 140.5057 7.1052 112.3987 -4.4117 -137.8122 7.5501 -116.7352 122.8154 103.5873 -20.698 -141.1474 -110.7864 124.9284 4.4789 172.2816 -2.0957 -63.4036 122.2192 59.7013 -114.676 44.0372 -76.4763 162.3592 -57.8772 -178.3907 60.4448 178.7425 58.229 -62.9355 174.1105 -6.3663 -61.6196 117.9036 59.9958 -120.481 -174.6285 -54.8534 64.9048 67.6536 -172.5713 -52.8131 -54.5056 65.2695 -174.9722 -178.1309 3.6167 2.3685 -175.8839 31.894 -148.1171 -149.9882 30.0007 -59.5596 58.8627 179.8939 61.3011 179.7235 -59.2454 -176.9635 -58.5412 62.4899 -133.1552 -17.3764 113.0716 -19.7174 96.0614 -133.4905 93.0095 -151.2117 -20.7636 133.1314 -112.7772 18.4434 19.7168 133.8082 -94.9712 -94.655 19.4363 150.6569 -34.7104 86.0178 -155.4508 81.4764 -157.7953 -39.2639 -155.6453 -34.917 83.6144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 45 1.00e+00 60 F Berny optimization. local minimum Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00298 0.00387 0.00416 0.00431 0.00546 0.00645 0.00659 0.00791 0.00987 0.01143 0.01317 0.01481 0.01579 0.01723 0.01872 0.02507 0.02782 0.02818 0.03107 0.03234 0.03369 0.04034 0.04196 0.04357 0.04505 0.04621 0.04835 0.04957 0.04982 0.05098 0.05180 0.05356 0.05571 0.05578 0.05634 0.05648 0.05665 0.05825 0.06078 0.06301 0.06396 0.06579 0.06929 0.07407 0.07518 0.07652 0.07982 0.08075 0.08356 0.08811 0.09653 0.10098 0.10234 0.10804 0.11217 0.11926 0.12331 0.13381 0.15098 0.15940 0.16001 0.16004 0.16015 0.16027 0.16108 0.16259 0.16914 0.17651 0.19330 0.19982 0.21171 0.21737 0.22004 0.23184 0.23968 0.24123 0.24425 0.24937 0.25027 0.25249 0.25789 0.26927 0.27154 0.27794 0.27927 0.28207 0.28561 0.29419 0.29986 0.30288 0.30941 0.31523 0.31570 0.33099 0.33697 0.33750 0.33907 0.33980 0.34035 0.34053 0.34105 0.34128 0.34143 0.34166 0.34193 0.34218 0.34239 0.34250 0.34300 0.34315 0.34342 0.34396 0.34483 0.34502 0.35913 0.38030 0.38192 0.41152 0.43904 0.44091 0.48371 0.50793 0.52906 0.56206 0.64997 0.66465 0.92547 0.99587 -5.02620705e-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 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 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 3.35125 3.45850 3.43503 3.47773 2.29451 2.70418 1.82721 2.37380 2.38852 2.80311 2.63810 2.70110 2.78744 2.79305 2.57100 2.42193 2.76033 2.94741 2.93954 2.06549 2.92252 2.88330 2.06680 2.91125 2.90871 2.06825 2.56325 2.86415 2.88938 2.08162 2.06619 2.06867 2.06817 2.93918 2.93796 2.05902 2.06997 2.06783 2.06612 2.07276 2.06854 2.07012 2.06855 2.92245 2.06441 2.06104 2.07839 2.06924 1.78762 1.53192 1.87910 1.63733 1.92383 2.31562 1.63756 2.17074 2.23138 1.94887 1.54403 1.82114 1.94881 2.16608 1.98350 1.94064 1.48781 2.07274 1.98550 2.05603 1.92493 1.90618 1.75392 2.01841 1.89909 1.95087 1.94719 1.89208 2.31571 2.35733 1.60983 2.16361 2.15555 1.95913 1.89366 2.13616 2.25312 1.86620 1.94617 1.91474 1.96436 1.86930 1.90115 1.93921 1.93113 1.94361 1.88183 1.87255 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2.70110 2.78744 2.79305 2.57099 2.42193 2.76033 2.94741 2.93954 2.06549 2.92252 2.88330 2.06680 2.91125 2.90871 2.06825 2.56325 2.86415 2.88938 2.08162 2.06619 2.06867 2.06817 2.93918 2.93796 2.05902 2.06997 2.06783 2.06612 2.07276 2.06854 2.07012 2.06855 2.92245 2.06441 2.06104 2.07839 2.06924 1.78762 1.53192 1.87910 1.63733 1.92383 2.31562 1.63756 2.17074 2.23138 1.94887 1.54403 1.82114 1.94881 2.16608 1.98350 1.94064 1.48781 2.07274 1.98550 2.05603 1.92493 1.90618 1.75392 2.01841 1.89909 1.95087 1.94719 1.89208 2.31571 2.35733 1.60983 2.16361 2.15555 1.95913 1.89366 2.13616 2.25312 1.86620 1.94617 1.91474 1.96436 1.86930 1.90115 1.93921 1.93113 1.94361 1.88183 1.87255 1.89313 2.07522 1.95619 1.94332 1.53254 1.96737 1.95336 1.54254 1.96856 1.99143 1.99212 2.03490 1.91223 1.54111 1.99938 1.97685 2.02448 1.99196 1.90941 1.93387 1.92767 1.93686 1.88765 1.89531 1.88083 2.24014 2.04142 2.00162 2.04947 2.05520 2.17729 1.82223 1.89651 1.91262 1.95334 1.96839 1.90781 1.92065 1.90854 1.92442 1.91941 1.92057 1.86961 -0.45761 2.79845 -1.38311 -3.13165 0.94839 2.98722 -0.20506 0.39322 -1.69374 2.50586 3.12422 -1.00491 1.10280 -0.06687 2.11304 -2.07231 -2.48354 -0.30362 1.79422 -3.04950 0.06747 -0.91687 2.20010 0.11946 -3.00044 -1.90258 1.26070 0.17581 -1.84159 2.24490 2.65872 0.64132 -1.55538 -0.17589 -2.23428 1.84210 -2.62328 1.60151 -0.60529 -2.91228 0.28391 -0.65490 2.54129 -0.08859 2.99824 0.41360 -1.69649 2.53538 0.06043 -2.02043 1.98196 -1.79538 2.40694 0.12615 2.03329 -0.04757 -2.32836 0.34160 -1.76141 2.38813 2.05266 -0.05035 -2.18399 -1.76171 2.41846 0.28482 3.05172 -0.06424 -1.13483 2.03239 1.06907 -2.04689 0.86407 -1.27870 2.91558 -0.89025 -3.03302 1.16126 -3.10323 1.03718 -1.05173 2.94533 -0.29934 -1.18710 1.85141 0.93470 -2.30997 3.08704 -1.10633 1.00064 1.09453 -3.09885 -0.99187 -1.05877 1.03103 3.13801 -3.11815 -0.00016 0.12596 -3.03923 0.17623 -2.96887 -2.93886 0.19923 -1.05401 1.03736 3.12212 1.04320 3.13457 -1.06385 3.11354 -1.07828 1.00648 -2.15850 -0.16308 2.09531 -0.16680 1.82862 -2.19618 1.80352 -2.48424 -0.22586 2.26829 -1.97948 0.26438 0.16647 2.20189 -1.83744 -1.81722 0.21820 2.46206 -0.53077 1.57278 -2.65485 1.51742 -2.66221 -0.60665 -2.60592 -0.50237 1.55319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000017 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.892460e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 24 24 24 25 25 14 18 23 24 13 16 41 22 22 10 13 15 19 20 23 23 25 11 12 26 13 16 27 14 17 28 15 22 21 29 30 31 32 19 20 33 34 35 36 37 38 39 40 25 42 43 44 45 1.7734 1.8302 1.8177 1.8403 1.2142 1.431 0.9669 1.2562 1.264 1.4833 1.396 1.4294 1.4751 1.478 1.3605 1.2816 1.4607 1.5597 1.5555 1.093 1.5465 1.5258 1.0937 1.5406 1.5392 1.0945 1.3564 1.5156 1.529 1.1015 1.0934 1.0947 1.0944 1.5553 1.5547 1.0896 1.0954 1.0942 1.0933 1.0969 1.0946 1.0955 1.0946 1.5465 1.0924 1.0907 1.0998 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 23 16 10 10 13 19 19 20 23 7 7 7 11 11 12 10 10 10 13 13 16 10 10 10 14 14 17 3 3 7 1 1 12 7 7 14 4 4 4 11 11 21 12 12 12 30 30 31 1 1 1 19 19 20 8 8 8 18 18 34 8 8 8 18 18 36 16 16 16 38 38 39 5 5 6 2 2 8 2 2 2 25 25 42 9 9 9 24 24 44 1 2 4 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 24 41 13 15 15 20 23 23 25 11 12 26 12 26 26 13 16 27 16 27 27 14 17 28 17 28 28 7 11 11 12 15 15 14 22 22 11 21 29 21 29 29 30 31 32 31 32 32 19 20 33 20 33 33 18 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 6 15 15 8 9 9 25 42 43 42 43 43 24 44 45 44 45 45 102.4228 87.7723 107.6647 93.8121 110.2271 132.6752 93.8252 124.3742 127.8485 111.6618 88.4663 104.3435 111.6583 124.1071 113.6464 111.1902 85.2452 118.7594 113.761 117.8019 110.2904 109.2162 100.492 115.6466 108.8098 111.7767 111.5657 108.4081 132.6803 135.0652 92.2365 123.9658 123.5041 112.2497 108.4988 122.3928 129.0945 106.9253 111.5071 109.7065 112.5494 107.1027 108.9279 111.1088 110.6458 111.3608 107.8207 107.2895 108.4683 118.9015 112.0813 111.3439 87.8079 112.7221 111.9194 88.3809 112.7903 114.1006 114.1401 116.5915 109.5628 88.2991 114.5563 113.2652 115.994 114.1309 109.4012 110.8028 110.4471 110.974 108.1547 108.5932 107.7637 128.3503 116.9648 114.6846 117.4259 117.7541 124.7497 104.4059 108.6621 109.5849 111.9183 112.7806 109.3093 110.0452 109.3511 110.2611 109.9739 110.0405 107.1209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 14 24 24 23 23 23 41 41 41 13 13 13 15 15 15 10 10 15 15 10 10 13 13 20 20 20 23 23 23 19 19 19 23 23 23 19 19 20 20 25 25 23 23 23 7 7 7 12 12 12 26 26 26 7 7 7 11 11 11 26 26 26 10 10 16 16 27 27 10 10 10 13 13 13 27 27 27 10 10 17 17 28 28 10 10 10 14 14 14 28 28 28 1 1 12 12 7 7 14 14 4 4 4 11 11 11 29 29 29 1 1 1 20 20 20 33 33 33 1 1 1 19 19 19 33 33 33 2 2 2 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 14 14 18 18 18 23 23 24 24 24 16 16 16 10 10 10 10 10 10 13 13 13 13 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 22 22 22 22 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 12 15 19 20 33 8 9 25 42 43 11 21 29 11 12 26 11 12 26 3 11 3 11 14 22 14 22 18 34 35 18 34 35 18 36 37 18 36 37 2 9 2 9 2 8 24 44 45 13 16 27 13 16 27 13 16 27 14 17 28 14 17 28 14 17 28 3 7 3 7 3 7 4 21 29 4 21 29 4 21 29 1 15 1 15 1 15 30 31 32 30 31 32 30 31 32 7 22 7 22 5 6 5 6 38 39 40 38 39 40 38 39 40 8 34 35 8 34 35 8 34 35 8 36 37 8 36 37 8 36 37 9 44 45 9 44 45 9 44 -26.2191 160.3392 -79.2465 -179.4304 54.3386 171.1549 -11.7492 22.5299 -97.0439 143.575 179.0044 -57.5769 63.186 -3.8316 121.0683 -118.7345 -142.2961 -17.3962 102.801 -174.7234 3.8659 -52.5326 126.0567 6.8446 -171.9123 -109.0099 72.2331 10.0735 -105.5149 128.6234 152.3333 36.7449 -89.1168 -10.0781 -128.0153 105.5441 -150.3028 91.76 -34.6805 -166.8612 16.2669 -37.523 145.6051 -5.0759 171.7866 23.6974 -97.2019 145.2666 3.4625 -115.7619 113.558 -102.8677 137.9079 7.2277 116.4992 -2.7252 -133.4053 19.5724 -100.9215 136.8298 117.6091 -2.8849 -125.1336 -100.9385 138.5676 16.3189 174.8508 -3.6809 -65.0209 116.4474 61.2532 -117.2785 49.5078 -73.2639 167.0504 -51.0073 -173.7789 66.5354 -177.802 59.4263 -60.2594 168.755 -17.1511 -68.0157 106.0782 53.5544 -132.3516 176.8743 -63.3884 57.3324 62.7116 -177.5512 -56.8303 -60.6635 59.0738 179.7946 -178.657 -0.0095 7.2173 -174.1352 10.0968 -170.104 -168.3842 11.4149 -60.3901 59.4362 178.8844 59.7712 179.5974 -60.9544 178.3927 -61.781 57.6671 -123.6734 -9.3439 120.0519 -9.5574 104.7721 -125.8321 103.3336 -142.3369 -12.9412 129.9636 -113.4156 15.1482 9.5384 126.1592 -105.2771 -104.1187 12.502 141.0658 -30.411 90.1137 -152.1116 86.9419 -152.5334 -34.7587 -149.3082 -28.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.31889999999976 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-0.21483 -0.20326 -0.19058 -0.01255 0.01022 0.01803 0.02487 0.04661 0.06904 0.07547 0.08235 0.08909 0.10056 0.10712 0.11110 0.11604 0.12773 0.13087 0.13455 0.14096 0.14421 0.15381 0.15550 0.15742 0.16260 0.16534 0.17058 0.17282 0.17769 0.17925 0.18911 0.18978 0.19669 0.20483 0.21153 0.21610 0.22306 0.22928 0.23197 0.23708 0.24784 0.25122 0.26005 0.26956 0.28838 0.29404 0.30729 0.31380 0.32512 0.33166 0.33906 0.34744 0.35454 0.37180 0.37817 0.38904 0.39609 0.40361 0.42246 0.43090 0.45981 0.47320 0.47893 0.48768 0.50781 0.51357 0.51554 0.52333 0.52510 0.52652 0.53722 0.55733 0.55848 0.56528 0.56736 0.57431 0.58079 0.58331 0.58736 0.59261 0.60172 0.61389 0.61742 0.62386 0.63547 0.63744 0.63873 0.65132 0.65622 0.66179 0.66874 0.67499 0.68067 0.68854 0.69415 0.70526 0.71071 0.72548 0.73665 0.74275 0.75217 0.76058 0.76570 0.77841 0.78474 0.79129 0.79320 0.80323 0.80889 0.81422 0.82118 0.82609 0.83280 0.84304 0.84971 0.85160 0.85986 0.86049 0.86229 0.86403 0.87394 0.87727 0.87957 0.88368 0.88725 0.89938 0.90424 0.90759 0.91292 0.91912 0.92144 0.92826 0.93196 0.93686 0.94317 0.94710 0.95098 0.96003 0.97591 0.98339 0.98569 0.98990 0.99325 0.99790 1.00482 1.00985 1.01609 1.02765 1.02998 1.03164 1.03836 1.05869 1.06455 1.07900 1.08645 1.10132 1.12515 1.13218 1.13778 1.15781 1.16085 1.17216 1.18269 1.19838 1.21309 1.24981 1.25520 1.26840 1.28851 1.30409 1.31641 1.34679 1.36714 1.37570 1.39367 1.41002 1.41574 1.43412 1.44542 1.47098 1.48480 1.49185 1.49633 1.50839 1.50873 1.53334 1.54169 1.56481 1.57773 1.59296 1.59540 1.61971 1.62941 1.63167 1.65978 1.67480 1.68230 1.69042 1.69466 1.70578 1.70996 1.72422 1.72806 1.73420 1.74456 1.75735 1.76470 1.77590 1.79047 1.79252 1.80948 1.82171 1.82589 1.82855 1.83868 1.85023 1.85221 1.85804 1.86970 1.87274 1.88435 1.89074 1.89994 1.91147 1.91684 1.93824 1.94549 1.95573 1.96057 1.98104 1.98668 1.99101 1.99656 2.00229 2.00765 2.02081 2.02138 2.02870 2.03467 2.03879 2.04985 2.05253 2.06041 2.06816 2.07651 2.08494 2.09701 2.10282 2.10992 2.11679 2.12156 2.12346 2.12924 2.15102 2.15301 2.15996 2.16832 2.18066 2.20646 2.21342 2.21981 2.23145 2.23386 2.27092 2.27120 2.30112 2.30675 2.31428 2.32586 2.33143 2.34451 2.35155 2.36194 2.37091 2.38020 2.39581 2.39776 2.41075 2.41791 2.43347 2.44248 2.44731 2.47227 2.47950 2.49470 2.51513 2.52223 2.52467 2.52907 2.53867 2.55101 2.56583 2.57512 2.58908 2.60936 2.61185 2.61774 2.64526 2.65566 2.66736 2.67094 2.68640 2.69580 2.69951 2.70461 2.71102 2.72951 2.74136 2.74818 2.75053 2.75898 2.77405 2.78546 2.78939 2.79599 2.79880 2.80588 2.81836 2.82044 2.83467 2.84874 2.85066 2.86464 2.87425 2.88608 2.89168 2.90497 2.91920 2.95047 2.97453 2.98517 2.99533 3.01112 3.04402 3.07614 3.09973 3.11284 3.12209 3.20535 3.21758 3.22147 3.22791 3.24081 3.25200 3.28417 3.30178 3.32438 3.35692 3.40165 3.41316 3.42364 3.42861 3.43605 3.44919 3.46557 3.47447 3.47574 3.50367 3.50697 3.51476 3.89991 3.94689 3.96747 4.01595 4.03291 4.15959 4.17982 4.19416 4.22792 4.27393 4.29187 4.32378 4.38377 4.40686 4.42801 4.45126 4.47919 4.55754 4.57533 4.63998 4.65028 4.69316 4.75453 4.82408 4.95405 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 S S O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.119811 0.051699 -0.526513 -0.574346 -0.654237 -0.638817 -0.496248 -0.479518 -0.487806 0.079418 -0.201866 -0.104724 0.551132 -0.183730 0.201007 0.178352 -0.321115 -0.309732 0.003409 -0.023847 -0.335626 0.489931 0.305843 -0.350390 -0.046795 0.117663 0.136869 0.118770 0.098597 0.117011 0.120088 0.116005 0.159830 0.128822 0.131265 0.141730 0.138881 0.118311 0.113628 0.115761 0.328796 0.158351 0.153555 0.120344 0.120428 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4120 -20.5713 -9.2291 24.0648 -179.5031 -214.1985 -175.0216 -55.4394 -21.1764 -26.0993 10.0713 -24.6241 14.5528 -55.4394 -21.1764 -26.0993 -111.5725 -193.7514 -168.5508 -58.1018 -126.1937 -202.3818 45.4925 -55.2652 -121.7318 -22.4122 -14173.8460 -2887.0046 -1770.4730 -1435.3944 -374.1459 -758.5764 -618.8927 -257.3642 -417.4289 -3237.3063 -2694.9720 -786.1503 -176.8926 -163.0883 -188.7222 0 -1883.3851757 8.264E-9 1.586E-6 7.4877576,-18.3074199,10.8196622,-41.2178211,-15.7441293,-19.4042094 C01 [X(C16H20N3O4S2)] -3.5617044 -8.0766129 -3.1932455 -0.000000347 0.000002105 -0.000001268 0.000000094 -0.000000378 -0.000000190 -0.000000447 0.000002477 -0.000001728 0.000000066 -0.000001550 -0.000000026 -0.000001090 0.000001228 -0.000004718 -0.000000831 0.000002567 -0.000004167 0.000000017 0.000000771 -0.000001203 -0.000000160 -0.000000353 0.000000344 0.000000205 -0.000002731 -0.000001023 -0.000000062 0.000000076 0.000000465 0.000000243 0.000000981 0.000000390 0.000000126 0.000000639 0.000000711 -0.000000428 0.000001367 -0.000000996 -0.000000388 0.000001671 -0.000000862 -0.000000711 0.000001285 -0.000002386 0.000000285 -0.000000467 0.000001441 0.000000034 0.000002479 0.000001838 0.000000111 0.000000268 0.000000164 -0.000000156 -0.000000478 0.000000070 -0.000000160 0.000001833 0.000000127 0.000000544 -0.000001148 0.000002905 -0.000000232 0.000002612 -0.000003818 0.000000430 -0.000001433 0.000000100 -0.000000097 -0.000001842 -0.000001613 -0.000000087 -0.000003489 -0.000001150 0.000000129 -0.000001202 0.000000134 0.000000031 0.000001800 0.000001730 0.000000104 -0.000000092 0.000001213 0.000000127 0.000000298 0.000001322 0.000000113 0.000002706 0.000002139 0.000000281 0.000001932 0.000003011 -0.000000080 0.000003305 0.000001408 0.000000216 0.000001383 0.000001538 -0.000000025 -0.000001438 -0.000001224 0.000000310 -0.000001823 0.000001100 0.000000096 0.000001936 0.000001182 -0.000000333 0.000001727 -0.000000802 0.000000540 -0.000001840 0.000002854 0.000000611 -0.000002060 0.000003174 0.000000570 -0.000000268 0.000003838 0.000000232 -0.000002382 0.000000283 -0.000000283 -0.000001694 -0.000002742 0.000000036 -0.000002445 -0.000001116 0.000000314 -0.000004146 -0.000000182 0.000000049 -0.000004188 -0.000002270 362.31889999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;3;4;5;6;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7437,.5454,1.7121;-6.2393,-.8106,.5538;5.0322,1.2922,1.2285;4.9816,-.0676,-2.108;2.4895,3.6525,.9976;.6294,3.0381,2.1414;2.9072,.9419,.1879;-3.5625,-1.0525,.0956;-4.8635,-.1735,-1.6411;2.6716,-.4216,-.3466;4.1508,-.7695,.0048;1.4405,-.9404,.4501;4.2078,.6544,.6057;.854,.3904,.9583;1.7475,1.4081,.8814;5.1159,-1.1026,-1.129;1.7545,-1.9051,1.6077;-1.6577,-.8669,.9914;-2.2288,-.7362,-.4494;-3.1245,-.9357,1.5023;4.8564,-2.4829,-1.7334;1.619,2.8327,1.3824;-4.7352,-.632,-.4512;-7.1226,.1796,-.7213;-6.2675,.012,-1.999;2.4685,-.4044,-1.4205;4.2514,-1.5189,.7951;.7578,-1.4424,-.2426;6.1325,-1.0835,-.7052;.8452,-2.1791,2.1496;2.2097,-2.8262,1.2299;2.4395,-1.451,2.3304;-1.1272,-1.8052,1.1503;-2.1693,.2756,-.8648;-1.8653,-1.4574,-1.1877;-3.3738,-1.7965,2.1288;-3.4731,-.0171,1.9898;3.8417,-2.5451,-2.1392;5.5622,-2.6834,-2.5468;4.9806,-3.2693,-.9821;5.601,-.2599,-2.8252;-7.162,1.22,-.3906;-8.1382,-.1998,-.8401;-6.6157,-.8595,-2.5724;-6.3816,.8891,-2.6446; Gaussian 16 GINC-ART GMALLOCI 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 0 362.31889999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;3;4;5;6;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7437,.5454,1.7121;-6.2393,-.8106,.5538;5.0322,1.2922,1.2285;4.9816,-.0676,-2.108;2.4895,3.6525,.9976;.6294,3.0381,2.1414;2.9072,.9419,.1879;-3.5625,-1.0525,.0956;-4.8635,-.1735,-1.6411;2.6716,-.4216,-.3466;4.1508,-.7695,.0048;1.4405,-.9404,.4501;4.2078,.6544,.6057;.854,.3904,.9583;1.7475,1.4081,.8814;5.1159,-1.1026,-1.129;1.7545,-1.9051,1.6077;-1.6577,-.8669,.9914;-2.2288,-.7362,-.4494;-3.1245,-.9357,1.5023;4.8564,-2.4829,-1.7334;1.619,2.8327,1.3824;-4.7352,-.632,-.4512;-7.1226,.1796,-.7213;-6.2675,.012,-1.999;2.4685,-.4044,-1.4205;4.2514,-1.5189,.7951;.7578,-1.4424,-.2426;6.1325,-1.0835,-.7052;.8452,-2.1791,2.1496;2.2097,-2.8262,1.2299;2.4395,-1.451,2.3304;-1.1272,-1.8052,1.1503;-2.1693,.2756,-.8648;-1.8653,-1.4574,-1.1877;-3.3738,-1.7965,2.1288;-3.4731,-.0171,1.9898;3.8417,-2.5451,-2.1392;5.5622,-2.6834,-2.5468;4.9806,-3.2693,-.9821;5.601,-.2599,-2.8252;-7.162,1.22,-.3906;-8.1382,-.1998,-.8401;-6.6157,-.8595,-2.5724;-6.3816,.8891,-2.6446; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 24 24 24 25 25 14 18 23 24 13 16 41 22 22 10 13 15 19 20 23 23 25 11 12 26 13 16 27 14 17 28 15 22 21 29 30 31 32 19 20 33 34 35 36 37 38 39 40 25 42 43 44 45 1.7734 1.8302 1.8177 1.8403 1.2142 1.431 0.9669 1.2562 1.264 1.4833 1.396 1.4294 1.4751 1.478 1.3605 1.2816 1.4607 1.5597 1.5555 1.093 1.5465 1.5258 1.0937 1.5406 1.5392 1.0945 1.3564 1.5156 1.529 1.1015 1.0934 1.0947 1.0944 1.5553 1.5547 1.0896 1.0954 1.0942 1.0933 1.0969 1.0946 1.0955 1.0946 1.5465 1.0924 1.0907 1.0998 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 23 16 10 10 13 19 19 20 23 7 7 7 11 11 12 10 10 10 13 13 16 10 10 10 14 14 17 3 3 7 1 1 12 7 7 14 4 4 4 11 11 21 12 12 12 30 30 31 1 1 1 19 19 20 8 8 8 18 18 34 8 8 8 18 18 36 16 16 16 38 38 39 5 5 6 2 2 8 2 2 2 25 25 42 9 9 9 24 24 44 1 2 4 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 24 41 13 15 15 20 23 23 25 11 12 26 12 26 26 13 16 27 16 27 27 14 17 28 17 28 28 7 11 11 12 15 15 14 22 22 11 21 29 21 29 29 30 31 32 31 32 32 19 20 33 20 33 33 18 34 35 34 35 35 18 36 37 36 37 37 38 39 40 39 40 40 6 15 15 8 9 9 25 42 43 42 43 43 24 44 45 44 45 45 102.4228 87.7723 107.6647 93.8121 110.2271 132.6752 93.8252 124.3742 127.8485 111.6618 88.4663 104.3435 111.6583 124.1071 113.6464 111.1902 85.2452 118.7594 113.761 117.8019 110.2904 109.2162 100.492 115.6466 108.8098 111.7767 111.5657 108.4081 132.6803 135.0652 92.2365 123.9658 123.5041 112.2497 108.4988 122.3928 129.0945 106.9253 111.5071 109.7065 112.5494 107.1027 108.9279 111.1088 110.6458 111.3608 107.8207 107.2895 108.4683 118.9015 112.0813 111.3439 87.8079 112.7221 111.9194 88.3809 112.7903 114.1006 114.1401 116.5915 109.5628 88.2991 114.5563 113.2652 115.994 114.1309 109.4012 110.8028 110.4471 110.974 108.1547 108.5932 107.7637 128.3503 116.9648 114.6846 117.4259 117.7541 124.7497 104.4059 108.6621 109.5849 111.9183 112.7806 109.3093 110.0452 109.3511 110.2611 109.9739 110.0405 107.1209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 14 14 14 24 24 23 23 23 41 41 41 13 13 13 15 15 15 10 10 15 15 10 10 13 13 20 20 20 23 23 23 19 19 19 23 23 23 19 19 20 20 25 25 23 23 23 7 7 7 12 12 12 26 26 26 7 7 7 11 11 11 26 26 26 10 10 16 16 27 27 10 10 10 13 13 13 27 27 27 10 10 17 17 28 28 10 10 10 14 14 14 28 28 28 1 1 12 12 7 7 14 14 4 4 4 11 11 11 29 29 29 1 1 1 20 20 20 33 33 33 1 1 1 19 19 19 33 33 33 2 2 2 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 14 14 18 18 18 23 23 24 24 24 16 16 16 10 10 10 10 10 10 13 13 13 13 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 22 22 22 22 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 12 15 19 20 33 8 9 25 42 43 11 21 29 11 12 26 11 12 26 3 11 3 11 14 22 14 22 18 34 35 18 34 35 18 36 37 18 36 37 2 9 2 9 2 8 24 44 45 13 16 27 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-132.3516 176.8743 -63.3884 57.3324 62.7116 -177.5512 -56.8303 -60.6635 59.0738 179.7946 -178.657 -0.0095 7.2173 -174.1352 10.0968 -170.104 -168.3842 11.4149 -60.3901 59.4362 178.8844 59.7712 179.5974 -60.9544 178.3927 -61.781 57.6671 -123.6734 -9.3439 120.0519 -9.5574 104.7721 -125.8321 103.3336 -142.3369 -12.9412 129.9636 -113.4156 15.1482 9.5384 126.1592 -105.2771 -104.1187 12.502 141.0658 -30.411 90.1137 -152.1116 86.9419 -152.5334 -34.7587 -149.3082 -28.7835 88.9911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00150 0.00252 0.00280 0.00283 0.00288 0.00311 0.00417 0.00448 0.00550 0.00647 0.00772 0.01013 0.01156 0.01446 0.01634 0.01802 0.01942 0.02140 0.02674 0.02818 0.03060 0.03100 0.03429 0.03543 0.03839 0.04106 0.04167 0.04193 0.04230 0.04483 0.04501 0.04545 0.04573 0.04621 0.04632 0.04725 0.04740 0.04905 0.04967 0.05172 0.05256 0.05592 0.05757 0.05972 0.06024 0.06196 0.06247 0.06581 0.06719 0.07111 0.08270 0.08325 0.08695 0.08775 0.09452 0.09969 0.10804 0.11175 0.11378 0.11734 0.12149 0.12422 0.12762 0.13184 0.13268 0.14211 0.14876 0.15158 0.15682 0.15872 0.17372 0.17552 0.17713 0.18138 0.18701 0.19385 0.19733 0.20025 0.20267 0.20902 0.20991 0.21126 0.21510 0.22136 0.22747 0.22802 0.24683 0.25161 0.25406 0.26453 0.27158 0.27782 0.28126 0.28374 0.28553 0.29336 0.29362 0.30403 0.31158 0.31904 0.33011 0.33195 0.33243 0.33350 0.33644 0.33669 0.33781 0.33897 0.33920 0.34080 0.34144 0.34254 0.34280 0.34460 0.34474 0.34629 0.34682 0.34945 0.35474 0.35526 0.37110 0.44360 0.45028 0.52243 0.53272 0.58276 0.64249 0.75005 0.83859 Angle between quadratic step and forces= 73.53 degrees. 1 2 0.00003168 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 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 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 3.35125 3.45850 3.43503 3.47773 2.29451 2.70418 1.82721 2.37380 2.38852 2.80311 2.63810 2.70110 2.78744 2.79305 2.57100 2.42193 2.76033 2.94741 2.93954 2.06549 2.92252 2.88330 2.06680 2.91125 2.90871 2.06825 2.56325 2.86415 2.88938 2.08162 2.06619 2.06867 2.06817 2.93918 2.93796 2.05902 2.06997 2.06783 2.06612 2.07276 2.06854 2.07012 2.06855 2.92245 2.06441 2.06104 2.07839 2.06924 1.78762 1.53192 1.87910 1.63733 1.92383 2.31562 1.63756 2.17074 2.23138 1.94887 1.54403 1.82114 1.94881 2.16608 1.98350 1.94064 1.48781 2.07274 1.98550 2.05603 1.92493 1.90618 1.75392 2.01841 1.89909 1.95087 1.94719 1.89208 2.31571 2.35733 1.60983 2.16361 2.15555 1.95913 1.89366 2.13616 2.25312 1.86620 1.94617 1.91474 1.96436 1.86930 1.90115 1.93921 1.93113 1.94361 1.88183 1.87255 1.89313 2.07522 1.95619 1.94332 1.53254 1.96737 1.95336 1.54254 1.96856 1.99143 1.99212 2.03491 1.91223 1.54111 1.99938 1.97685 2.02448 1.99196 1.90941 1.93387 1.92767 1.93686 1.88766 1.89531 1.88083 2.24014 2.04142 2.00162 2.04947 2.05520 2.17729 1.82223 1.89651 1.91262 1.95334 1.96839 1.90781 1.92065 1.90854 1.92442 1.91941 1.92057 1.86961 -0.45761 2.79845 -1.38311 -3.13165 0.94839 2.98722 -0.20506 0.39322 -1.69374 2.50586 3.12422 -1.00491 1.10280 -0.06687 2.11304 -2.07231 -2.48354 -0.30362 1.79422 -3.04950 0.06747 -0.91687 2.20010 0.11946 -3.00044 -1.90258 1.26071 0.17582 -1.84158 2.24490 2.65872 0.64132 -1.55538 -0.17590 -2.23429 1.84209 -2.62328 1.60151 -0.60529 -2.91228 0.28391 -0.65490 2.54129 -0.08859 2.99824 0.41360 -1.69649 2.53538 0.06043 -2.02043 1.98196 -1.79538 2.40695 0.12615 2.03329 -0.04756 -2.32836 0.34160 -1.76141 2.38813 2.05267 -0.05035 -2.18399 -1.76171 2.41846 0.28482 3.05172 -0.06424 -1.13483 2.03239 1.06907 -2.04690 0.86407 -1.27870 2.91558 -0.89024 -3.03301 1.16126 -3.10323 1.03718 -1.05172 2.94533 -0.29934 -1.18710 1.85141 0.93470 -2.30997 3.08704 -1.10634 1.00064 1.09452 -3.09885 -0.99188 -1.05878 1.03103 3.13801 -3.11815 -0.00017 0.12596 -3.03923 0.17622 -2.96888 -2.93886 0.19923 -1.05401 1.03736 3.12212 1.04320 3.13457 -1.06385 3.11354 -1.07828 1.00648 -2.15851 -0.16308 2.09530 -0.16681 1.82862 -2.19619 1.80351 -2.48425 -0.22587 2.26829 -1.97948 0.26439 0.16648 2.20189 -1.83743 -1.81721 0.21820 2.46206 -0.53077 1.57278 -2.65485 1.51742 -2.66221 -0.60665 -2.60592 -0.50237 1.55319 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.966917 6.293041 7.762757 4.216565 9.650310 10.531623 3.840632 3.220498 5.338563 3.814150 6.105026 5.600881 1.955093 6.095274 8.223334 8.196149 9.763046 2.586123 6.566902 10.611825 12.903770 11.900305 3.435992 4.063546 5.614609 2.335557 7.144831 5.876166 6.163907 7.966193 8.031567 7.736930 10.365719 10.275292 2.964391 2.439659 3.582993 0.000000 6.787510 2.422168 12.301441 12.331861 10.049633 8.391820 10.089599 4.284466 2.964549 9.969749 11.493201 8.909373 11.427359 8.170943 9.001794 12.517448 9.657295 6.046640 5.307182 4.952988 12.647394 9.102159 3.053308 1.092439 2.201445 9.820711 11.797163 8.356677 13.496238 9.062140 10.335706 10.330848 6.924252 5.103346 5.988234 5.458665 4.561255 11.760722 13.482985 12.959433 13.077089 0.000000 7.857904 2.433513 13.415079 13.181591 11.452722 9.810413 11.151683 4.747514 3.371298 10.823290 12.331148 9.693497 12.459652 9.189248 10.162447 13.287930 10.332694 6.767223 5.946477 5.582626 13.223828 10.456448 3.452247 1.090655 2.210739 10.624554 12.566434 9.002223 14.298640 9.672508 10.874819 11.113249 7.462764 5.987871 6.407141 5.836346 5.459389 12.276202 14.027883 13.473861 13.881932 1.780706 0.000000 7.403408 3.149227 12.439855 11.633578 10.770690 9.481738 10.077155 4.059172 2.099514 9.560280 11.070998 8.604877 11.381552 8.356129 9.328096 11.822527 9.414148 6.105882 4.875108 5.366359 11.616696 9.853037 2.843824 2.182500 1.099834 9.168257 11.395951 7.754760 12.886118 8.927692 9.808805 10.314229 6.698974 4.896427 4.984072 5.786958 5.603553 10.601175 12.313711 11.950316 12.233941 3.063244 2.398814 0.000000 7.133308 3.624802 12.059787 11.416049 9.979896 8.756637 9.711178 4.384647 2.107240 9.431782 10.986434 8.608683 11.079474 8.098393 8.876039 11.766751 9.596121 6.214386 4.970491 5.579945 11.768323 9.165318 3.136076 2.179741 1.094996 9.027536 11.431986 7.885237 12.816187 9.199195 10.130428 10.394137 7.019204 4.613861 5.293918 6.248529 5.546045 10.796510 12.467015 12.212952 12.038879 2.408105 2.743627 1.765708 0.000000 0.3663666 0.0786110 0.0720962 1 -1883.38517567 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.86D-14 1.00D-09 XBig12= 2.78D+02 8.61D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.86D-14 1.00D-09 XBig12= 4.81D+01 1.37D+00. 135 vectors produced by pass 2 Test12= 3.86D-14 1.00D-09 XBig12= 5.18D-01 9.45D-02. 135 vectors produced by pass 3 Test12= 3.86D-14 1.00D-09 XBig12= 3.77D-03 8.47D-03. 135 vectors produced by pass 4 Test12= 3.86D-14 1.00D-09 XBig12= 8.95D-06 3.59D-04. 102 vectors produced by pass 5 Test12= 3.86D-14 1.00D-09 XBig12= 1.15D-08 8.14D-06. 29 vectors produced by pass 6 Test12= 3.86D-14 1.00D-09 XBig12= 1.37D-11 3.48D-07. 3 vectors produced by pass 7 Test12= 3.86D-14 1.00D-09 XBig12= 1.43D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 809 with 138 vectors. Isotropic polarizability for W= 0.000000 312.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT36835.800S 2021-09-25T20:25:47.000 -19.05836 -14.36239 -14.35344 -14.31021 -10.28852 -10.27687 -10.25034 -10.24284 -10.23366 -10.22679 -10.22653 -10.22174 -10.21839 -10.21745 -10.21213 -10.20846 -10.20663 -10.19894 -10.18046 -10.17737 -7.94642 -7.94446 -5.91105 -5.90958 -5.90784 -5.90577 -5.90155 -5.89973 -1.04055 -1.01904 -0.99366 -0.98578 -0.96547 -0.91997 -0.90523 -0.82844 -0.79736 -0.78696 -0.77662 -0.75326 -0.73590 -0.70091 -0.69570 -0.68043 -0.66790 -0.61189 -0.60523 -0.59951 -0.57883 -0.55416 -0.54847 -0.54179 -0.50551 -0.50419 -0.48347 -0.47838 -0.47618 -0.46958 -0.46611 -0.44927 -0.44429 -0.43454 -0.43023 -0.41774 -0.41575 -0.41194 -0.40418 -0.40120 -0.39177 -0.39018 -0.38493 -0.37963 -0.37813 -0.37262 -0.37086 -0.36889 -0.36156 -0.35845 -0.35423 -0.34957 -0.34081 -0.33921 -0.32978 -0.32576 -0.30837 -0.29443 -0.27480 -0.26390 -0.26019 -0.25666 -0.24322 -0.21990 -0.21902 -0.21483 -0.20326 -0.19058 -0.01255 0.01022 0.01803 0.02487 0.04661 0.06904 0.07547 0.08235 0.08909 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0.96003 0.97591 0.98339 0.98569 0.98990 0.99325 0.99790 1.00482 1.00985 1.01609 1.02765 1.02998 1.03164 1.03836 1.05869 1.06455 1.07900 1.08645 1.10132 1.12515 1.13218 1.13778 1.15781 1.16085 1.17216 1.18269 1.19838 1.21309 1.24981 1.25520 1.26840 1.28851 1.30409 1.31641 1.34679 1.36714 1.37570 1.39367 1.41002 1.41574 1.43412 1.44542 1.47098 1.48480 1.49185 1.49633 1.50839 1.50873 1.53334 1.54169 1.56481 1.57773 1.59296 1.59540 1.61971 1.62941 1.63167 1.65978 1.67480 1.68230 1.69042 1.69466 1.70578 1.70996 1.72422 1.72806 1.73420 1.74456 1.75735 1.76470 1.77590 1.79047 1.79252 1.80948 1.82171 1.82589 1.82855 1.83868 1.85023 1.85221 1.85804 1.86970 1.87274 1.88435 1.89074 1.89994 1.91147 1.91684 1.93824 1.94549 1.95573 1.96057 1.98104 1.98668 1.99101 1.99656 2.00229 2.00765 2.02081 2.02138 2.02870 2.03467 2.03879 2.04985 2.05253 2.06041 2.06816 2.07651 2.08494 2.09701 2.10282 2.10992 2.11679 2.12156 2.12346 2.12924 2.15102 2.15301 2.15996 2.16832 2.18066 2.20646 2.21342 2.21981 2.23145 2.23386 2.27092 2.27120 2.30112 2.30675 2.31428 2.32586 2.33143 2.34451 2.35155 2.36194 2.37091 2.38020 2.39581 2.39776 2.41075 2.41791 2.43347 2.44248 2.44731 2.47227 2.47950 2.49470 2.51513 2.52223 2.52467 2.52907 2.53867 2.55101 2.56583 2.57512 2.58908 2.60936 2.61185 2.61774 2.64526 2.65566 2.66736 2.67094 2.68640 2.69580 2.69951 2.70461 2.71102 2.72951 2.74136 2.74818 2.75053 2.75898 2.77405 2.78546 2.78939 2.79599 2.79880 2.80588 2.81836 2.82044 2.83467 2.84874 2.85066 2.86464 2.87425 2.88608 2.89168 2.90497 2.91920 2.95047 2.97453 2.98517 2.99533 3.01112 3.04402 3.07614 3.09973 3.11284 3.12209 3.20535 3.21758 3.22147 3.22791 3.24081 3.25200 3.28417 3.30178 3.32438 3.35692 3.40165 3.41316 3.42364 3.42861 3.43605 3.44919 3.46557 3.47447 3.47574 3.50367 3.50697 3.51476 3.89991 3.94689 3.96747 4.01595 4.03291 4.15959 4.17982 4.19416 4.22792 4.27393 4.29187 4.32378 4.38377 4.40686 4.42801 4.45126 4.47919 4.55753 4.57533 4.63998 4.65027 4.69316 4.75453 4.82408 4.95405 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 S S O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.119811 0.051699 -0.526512 -0.574346 -0.654238 -0.638815 -0.496249 -0.479518 -0.487805 0.079418 -0.201866 -0.104723 0.551131 -0.183728 0.201005 0.178352 -0.321115 -0.309732 0.003410 -0.023847 -0.335626 0.489931 0.305842 -0.350391 -0.046794 0.117663 0.136869 0.118770 0.098597 0.117011 0.120088 0.116005 0.159830 0.128822 0.131265 0.141730 0.138882 0.118311 0.113628 0.115761 0.328796 0.158351 0.153555 0.120344 0.120428 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O N N N C C C C C C C C C C C C C C C C 0.119811 0.051699 -0.526512 -0.245550 -0.654238 -0.638815 -0.496249 -0.479518 -0.487805 0.197082 -0.064997 0.014047 0.551131 -0.183728 0.201005 0.276949 0.031989 -0.149902 0.263497 0.256765 0.012075 0.489931 0.305842 -0.038485 0.193977 -1.00000 397.147 21.982 273.372 -7.569 0.640 266.138 415.113 34.431 321.104 -11.980 -9.916 319.669 -2.0316 -0.0018 -0.0008 -0.0003 5.4022 9.6577 15.5118 20.2492 32.6915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2890 19.5418 32.6391 48.4406 55.9598 64.7380 74.4261 82.2868 90.2216 113.4899 118.4798 130.0445 137.0537 149.0626 160.0811 175.4218 199.1784 231.0096 242.0234 248.1869 252.7949 262.9709 276.9281 283.0285 299.1807 326.3754 365.8190 382.7226 389.6598 403.6374 431.1050 447.3030 457.8627 522.8757 554.6605 568.9630 579.4327 600.5281 612.4565 637.5881 647.0402 670.6794 688.7576 704.4244 768.1701 772.9970 807.1459 842.0429 845.5470 871.9934 876.1198 895.9784 901.8947 932.8841 933.7193 942.4311 959.0800 989.5581 1001.2651 1016.2823 1026.3271 1032.6948 1036.8771 1043.6591 1074.7455 1076.4305 1092.5496 1095.8016 1121.5016 1125.1840 1140.3348 1153.4942 1159.2328 1173.9677 1179.0982 1183.0869 1202.2209 1222.0684 1236.1911 1261.4503 1266.9589 1283.4817 1289.4275 1295.1481 1300.0142 1319.3645 1327.2823 1334.6473 1351.1599 1353.9816 1370.1308 1383.5232 1385.3867 1392.7456 1417.4182 1419.3137 1421.1156 1486.7434 1498.0361 1500.2293 1503.4030 1503.6076 1506.9260 1508.3239 1524.2629 1613.6696 1682.8856 1695.9506 1820.6770 2990.2663 3011.1265 3042.1068 3042.3926 3048.1850 3054.1598 3068.7024 3079.5672 3092.3037 3095.8014 3104.0724 3105.9069 3108.5189 3113.0432 3121.1516 3123.6943 3126.7032 3138.2537 3157.7368 3810.2042 6.2213 5.2786 6.8297 5.9579 7.6279 4.3682 4.0052 7.8995 7.3978 5.7236 4.5494 6.1999 4.0678 3.6946 4.2006 2.5931 5.7051 3.7315 2.2852 1.5577 1.9377 1.2620 1.4262 2.4159 4.0351 6.1759 7.4670 7.4832 5.6566 3.7322 6.0007 3.4877 5.2008 4.7344 4.4391 3.7827 4.2952 4.8005 9.4633 3.7239 8.1588 5.4900 4.6488 3.0440 7.9995 7.8875 5.2814 3.5273 3.5867 2.8399 2.2684 4.3027 1.2993 3.2536 2.8343 2.8327 2.0417 2.4233 3.2037 2.6183 4.0128 2.4688 1.7418 2.1165 2.4006 1.9817 2.4267 2.1853 2.0079 2.8232 1.0931 2.5534 1.8573 1.2903 2.5974 2.2106 1.7060 1.1929 1.3434 1.4630 1.3676 1.3311 1.7422 1.2604 1.4004 2.3418 1.5841 1.4415 1.4166 1.4408 1.3499 6.4749 5.7344 1.5854 1.2539 1.2543 1.5210 1.0894 1.0433 1.0551 1.0860 1.1065 1.0785 1.0502 1.1097 10.6536 8.1793 12.8131 12.8742 1.0836 1.0699 1.0596 1.0355 1.0357 1.0578 1.0850 1.0864 1.0679 1.0872 1.0848 1.1101 1.1054 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