Gaussian 16 GINC-A5 TYSONVU Template file ES64L-G16RevC.01 9-Jun-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 46 46 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=acetonitrile) nosymm def2svp 378.24741919999974 0 1 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3269,1.5428,-3.1998;1.0404,.5373,-1.6969;.1133,1.6535,-2.2648;-.852,1.3288,-2.6747;.0329,2.5753,-1.6733;1.2009,.0145,-3.1576;2.1114,-.5586,-3.378;.3067,-.4167,-3.6273;2.2457,1.4862,-1.9704;2.304,2.3973,-1.36;3.2243,1.0091,-2.112;1.6088,2.5643,-4.6722;3.2157,2.4971,-4.5015;1.5668,3.9172,-3.7836;1.6727,1.2945,-5.6699;1.8565,3.5017,-5.9598;.0242,2.702,-4.9664;.8079,-.2807,-.4799;.5135,-1.311,1.0562;.6429,.2312,.976;-.2652,.8153,1.1919;1.534,.6773,1.4445;-.3882,-1.2288,-.2039;-.4511,-2.1349,-.8254;-1.3736,-.7543,-.0744;1.7271,-1.3911,.0931;2.6991,-1.0658,.4956;1.8208,-2.3098,-.5054;.2697,-2.1287,2.2869;1.0606,-1.9337,3.0379;-.6951,-1.828,2.7388;.2585,-3.49,1.9307;-.1741,-4.3479,2.9504;.1003,-5.3658,2.6305;.3668,-4.1487,3.8951;-1.6697,-4.2828,3.1958;-2.5445,-3.9992,2.1412;-2.2018,-4.5314,4.4641;-3.9227,-3.9676,2.3415;-2.1345,-3.7889,1.151;-3.5792,-4.5133,4.6819;-1.5327,-4.7416,5.3027;-4.4192,-4.23,3.6128;-4.6133,-3.743,1.5269;-4.004,-4.7058,5.6685;-5.7426,-4.2025,3.8135; g16 Output=MeCN_DualBCP_Min.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=acetonitrile) n 1/7=10,10=4,18=20,19=11,26=3,38=1,71=5/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=11,26=3,71=5/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=2,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/7=10,18=20,19=11,26=3,71=5/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Template file 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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.8308 1.536 1.5341 1.5359 1.8141 1.5581 1.5597 1.5583 1.4847 1.0978 1.0982 1.0982 1.0983 1.0982 1.0979 1.6174 1.6192 1.6161 1.6119 1.6175 1.552 1.5511 1.5511 1.5496 1.5516 1.5515 1.4975 1.1012 1.1012 1.1006 1.1013 1.1013 1.1004 1.1079 1.107 1.4072 1.401 1.1017 1.1067 1.5169 1.3993 1.3977 1.393 1.0922 1.3946 1.0932 1.3898 1.0913 1.3888 1.0912 1.3389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 89.4361 89.3167 125.1886 89.4504 126.5867 125.2755 87.7109 87.7098 126.8921 87.7164 126.8052 126.9023 116.498 116.5003 116.5747 116.6497 112.6407 116.5061 116.5047 116.6333 116.6373 112.597 116.4905 116.4849 116.664 116.5807 112.6425 92.5998 91.2051 93.7197 92.4869 90.1469 89.612 87.4622 87.5037 90.1852 87.5715 89.6199 87.4623 127.1446 127.1127 127.188 87.2873 87.2836 87.3457 87.3521 87.3564 126.838 87.3144 126.9913 127.5408 74.2906 116.5228 116.5313 116.6664 116.6659 111.6578 74.2615 116.5369 116.5893 116.6332 116.5688 111.7125 74.265 116.5273 116.5659 116.6325 116.5756 111.7289 110.1645 109.2087 108.7547 107.3195 110.3327 111.0496 114.243 106.1111 111.1087 113.3214 107.0004 109.4066 109.6359 120.212 120.9674 118.8062 120.9848 119.1837 119.8277 121.0306 119.8149 119.1543 118.7287 121.5606 119.7108 118.6686 121.5628 119.7658 121.7773 119.0989 119.1229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 2 1 1 13 14 2 1 1 13 14 1 2 12 12 12 1 2 12 12 12 12 18 16 17 15 12 18 16 17 15 10 4 13 1 1 10 4 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.2365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0055 180.062 185.0867 184.9248 180.6217 179.8676 181.2923 180.4395 180.0183 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 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 20 23 26 20 23 26 20 23 26 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -66.8256 156.355 -156.2826 66.8979 69.4281 -67.3913 -156.2806 66.9577 -66.9586 156.2797 68.4507 -68.3109 -66.9197 156.2866 -156.3622 66.844 67.3066 -69.4871 148.7058 58.504 -121.5143 -31.7337 -90.7355 179.0627 -0.9556 88.8249 29.9597 -60.2421 119.7396 -150.4798 67.6114 -155.2825 155.4158 -67.4781 -68.4169 68.6892 155.3613 -67.5477 67.5638 -155.3452 -68.5476 68.5434 67.4608 -155.4042 155.2595 -67.6055 -68.6992 68.4358 -59.8552 60.0597 -179.8623 -179.8062 -59.8913 60.1868 60.2198 -179.8652 -59.7872 179.9507 67.5753 -67.6754 43.7377 -68.6377 156.1116 -43.731 -156.1064 68.6429 -179.9111 67.7645 -67.6643 -43.675 -155.9994 68.5719 43.7286 -68.5958 155.9755 179.9603 67.6344 -67.7813 43.6736 -68.6524 155.9319 -43.7339 -156.0599 68.5245 -43.7151 68.4848 -155.9246 43.7161 155.916 -68.4935 -179.6015 -67.4016 68.1889 43.7567 155.9634 -68.5152 -43.7184 68.4884 -155.9903 179.5313 -68.262 67.2594 -43.755 68.4424 -156.0014 43.7156 155.913 -68.5309 -179.9301 -67.7327 67.8235 -57.2571 60.3741 -178.2951 -176.7334 -59.1022 62.2287 62.9412 -179.4276 -58.0967 -170.1643 68.9011 -49.9669 -166.3823 -50.4233 73.5418 31.2089 -150.1893 -86.9727 91.6291 155.9738 -25.4244 178.423 -2.2976 -0.2088 179.0706 -177.9616 2.1853 0.6595 -179.1936 -0.3021 179.7158 -179.5769 0.441 -0.5833 -179.9752 179.2707 -0.1212 0.3835 -179.9525 -179.6341 0.0298 0.0531 -179.6107 179.4562 -0.2076 calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 46 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00099 0.00185 0.00238 0.00330 0.01199 0.01225 0.01320 0.01483 0.01583 0.01764 0.01812 0.01850 0.01864 0.01870 0.02117 0.02123 0.02161 0.02364 0.02520 0.02525 0.02562 0.02616 0.02649 0.02717 0.02751 0.02822 0.03055 0.03251 0.03264 0.03270 0.03280 0.03315 0.03319 0.03492 0.03561 0.03562 0.04381 0.04386 0.04595 0.04619 0.04693 0.04701 0.04741 0.04743 0.04829 0.04832 0.04861 0.05975 0.06179 0.07393 0.08601 0.08694 0.10269 0.10282 0.10357 0.10432 0.10785 0.10896 0.11415 0.11527 0.12119 0.12279 0.13228 0.13283 0.13595 0.13664 0.14280 0.14613 0.14932 0.15263 0.15482 0.16557 0.16746 0.17579 0.17907 0.18508 0.18908 0.18989 0.19520 0.19779 0.20102 0.20507 0.20574 0.21823 0.22378 0.23506 0.24141 0.24249 0.24443 0.25371 0.27719 0.27763 0.28917 0.30660 0.31656 0.31950 0.32004 0.32076 0.32131 0.32446 0.32719 0.32864 0.33582 0.33841 0.33854 0.34073 0.34151 0.34207 0.34297 0.34567 0.34778 0.34934 0.34976 0.35052 0.35089 0.35324 0.36172 0.36623 0.36767 0.36819 0.39040 0.40138 0.40230 0.40631 0.40694 0.43174 0.44025 0.46468 0.49588 0.49797 0.53736 1 2 0.00002268 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 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 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 3.45978 2.90258 2.89897 2.90239 3.42802 2.94443 2.94733 2.94465 2.80570 2.07463 2.07524 2.07531 2.07541 2.07532 2.07465 3.05636 3.05982 3.05393 3.04583 3.05660 2.93294 2.93113 2.93123 2.92839 2.93215 2.93179 2.82994 2.08093 2.08090 2.07979 2.08123 2.08109 2.07948 2.09369 2.09194 2.65919 2.64746 2.08190 2.09142 2.86657 2.64423 2.64131 2.63238 2.06399 2.63532 2.06589 2.62635 2.06230 2.62450 2.06210 2.53000 1.56091 1.55882 2.18503 1.56114 2.20941 2.18644 1.53081 1.53079 2.21473 1.53090 2.21319 2.21487 2.03326 2.03329 2.03465 2.03597 1.96589 2.03341 2.03339 2.03567 2.03575 1.96511 2.03312 2.03304 2.03621 2.03475 1.96592 1.61598 1.59173 1.63563 1.61420 1.57340 1.56404 1.52660 1.52732 1.57401 1.52851 1.56415 1.52661 2.21908 2.21857 2.21986 1.52344 1.52338 1.52443 1.52459 1.52468 2.21383 1.52392 2.21640 2.22592 1.29662 2.03373 2.03386 2.03623 2.03622 1.94875 1.29612 2.03399 2.03487 2.03556 2.03451 1.94977 1.29618 2.03380 2.03452 2.03561 2.03455 1.95004 1.92268 1.90610 1.89807 1.87307 1.92570 1.93822 1.99394 1.85192 1.93918 1.97787 1.86754 1.90955 1.91349 2.09802 2.11137 2.07354 2.11158 2.08010 2.09144 2.11240 2.09116 2.07963 2.07223 2.12167 2.08928 2.07117 2.12170 2.09026 2.12537 2.07868 2.07911 3.12821 3.14170 3.14257 3.23018 3.22736 3.15239 3.13928 3.16415 3.14928 3.14188 -1.16643 2.72896 -2.72769 1.16770 1.21174 -1.17605 -2.72765 1.16873 -1.16874 2.72764 1.19453 -1.19227 -1.16807 2.72776 -2.72909 1.16673 1.17467 -1.21270 2.59681 1.02246 -2.11942 -0.55247 -1.58212 3.12671 -0.01516 1.55178 0.52433 -1.05002 2.09129 -2.62495 1.18006 -2.71016 2.71250 -1.17772 -1.19411 1.19885 2.71155 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2.93113 2.93123 2.92839 2.93215 2.93179 2.82994 2.08093 2.08090 2.07979 2.08123 2.08109 2.07948 2.09369 2.09194 2.65919 2.64746 2.08190 2.09142 2.86657 2.64423 2.64131 2.63238 2.06399 2.63532 2.06589 2.62635 2.06230 2.62450 2.06210 2.53000 1.56091 1.55882 2.18503 1.56114 2.20941 2.18644 1.53081 1.53079 2.21473 1.53090 2.21319 2.21487 2.03326 2.03329 2.03465 2.03597 1.96589 2.03341 2.03339 2.03567 2.03575 1.96511 2.03312 2.03304 2.03621 2.03475 1.96592 1.61598 1.59173 1.63563 1.61420 1.57340 1.56404 1.52660 1.52732 1.57401 1.52851 1.56415 1.52661 2.21908 2.21857 2.21986 1.52344 1.52338 1.52443 1.52459 1.52468 2.21383 1.52392 2.21640 2.22592 1.29662 2.03373 2.03386 2.03623 2.03622 1.94875 1.29612 2.03399 2.03487 2.03556 2.03451 1.94977 1.29618 2.03380 2.03452 2.03561 2.03455 1.95004 1.92268 1.90610 1.89807 1.87307 1.92570 1.93822 1.99394 1.85192 1.93919 1.97787 1.86754 1.90955 1.91349 2.09802 2.11137 2.07354 2.11158 2.08010 2.09144 2.11240 2.09116 2.07963 2.07223 2.12167 2.08928 2.07117 2.12170 2.09026 2.12537 2.07868 2.07911 3.12821 3.14170 3.14257 3.23018 3.22736 3.15239 3.13928 3.16415 3.14928 3.14188 -1.16643 2.72896 -2.72769 1.16770 1.21174 -1.17605 -2.72765 1.16873 -1.16874 2.72764 1.19453 -1.19227 -1.16807 2.72776 -2.72909 1.16673 1.17467 -1.21270 2.59681 1.02246 -2.11942 -0.55247 -1.58212 3.12671 -0.01516 1.55178 0.52433 -1.05002 2.09129 -2.62495 1.18006 -2.71016 2.71250 -1.17772 -1.19411 1.19885 2.71155 -1.17898 1.17923 -2.71130 -1.19635 1.19630 1.17743 -2.71230 2.70977 -1.17996 -1.19904 1.19441 -1.04476 1.04816 -3.13927 -3.13833 -1.04541 1.05035 1.05094 -3.13932 -1.04356 3.14075 1.17941 -1.18112 0.76336 -1.19798 2.72466 -0.76322 -2.72457 1.19808 -3.14003 1.18281 -1.18095 -0.76227 -2.72261 1.19681 0.76321 -1.19713 2.72229 3.14087 1.18042 -1.18312 0.76223 -1.19822 2.72142 -0.76331 -2.72376 1.19588 -0.76297 1.19531 -2.72141 0.76298 2.72126 -1.19545 -3.13468 -1.17640 1.19007 0.76370 2.72213 -1.19582 -0.76305 1.19538 -2.72257 3.13353 -1.19122 1.17401 -0.76366 1.19458 -2.72281 0.76300 2.72124 -1.19616 -3.14045 -1.18221 1.18358 -0.99948 1.05356 -3.11195 -3.08484 -1.03179 1.08587 1.09842 -3.13172 -1.01406 -2.97099 1.20158 -0.87310 -2.90441 -0.88056 1.28302 0.54594 -2.62001 -1.51669 1.60055 2.72347 -0.44247 3.11413 -0.04001 -0.00364 3.12541 -3.10607 0.03807 0.01150 -3.12754 -0.00527 3.13667 -3.13424 0.00770 -0.01018 -3.14117 3.12888 -0.00211 0.00669 -3.14077 -3.13525 0.00048 0.00094 -3.13479 3.13212 -0.00361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000102 0.000023 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.656959e-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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.8308 1.536 1.5341 1.5359 1.814 1.5581 1.5597 1.5582 1.4847 1.0978 1.0982 1.0982 1.0983 1.0982 1.0979 1.6174 1.6192 1.6161 1.6118 1.6175 1.552 1.5511 1.5511 1.5496 1.5516 1.5514 1.4975 1.1012 1.1012 1.1006 1.1013 1.1013 1.1004 1.1079 1.107 1.4072 1.401 1.1017 1.1067 1.5169 1.3993 1.3977 1.393 1.0922 1.3946 1.0932 1.3898 1.0913 1.3888 1.0912 1.3388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 89.4338 89.3139 125.1932 89.4468 126.5901 125.2736 87.7091 87.7077 126.8946 87.7142 126.8066 126.9027 116.497 116.499 116.5771 116.6525 112.637 116.5058 116.5048 116.6356 116.6396 112.5924 116.4892 116.4844 116.6665 116.5826 112.6391 92.5887 91.1994 93.7145 92.4868 90.1492 89.6131 87.4676 87.509 90.1844 87.5771 89.6191 87.4682 127.1439 127.1148 127.1888 87.2867 87.2832 87.3436 87.3525 87.3575 126.843 87.3142 126.9904 127.5359 74.2907 116.524 116.5318 116.6675 116.6666 111.6554 74.2619 116.5389 116.5895 116.6288 116.5689 111.7138 74.2657 116.5282 116.5697 116.6318 116.5713 111.7288 110.1612 109.2117 108.7512 107.3192 110.3344 111.0519 114.2443 106.1074 111.1071 113.3234 107.0022 109.4092 109.6349 120.2078 120.9725 118.8054 120.9848 119.1808 119.8306 121.0313 119.8148 119.1537 118.7303 121.5627 119.707 118.6694 121.5647 119.7631 121.775 119.0998 119.1243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 A104 A105 A106 A107 A108 A109 2 1 1 13 14 2 1 1 13 1 2 12 12 12 1 2 12 12 12 18 16 17 15 12 18 16 17 10 4 13 1 1 10 4 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0063 180.0562 185.0754 184.9139 180.6188 179.8677 181.2926 180.4404 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 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 20 23 26 20 23 26 20 23 26 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 -66.8317 156.358 -156.2853 66.9044 69.4279 -67.3825 -156.283 66.9633 -66.9637 156.2825 68.4416 -68.3121 -66.9252 156.289 -156.3656 66.8486 67.3034 -69.4824 148.7863 58.5826 -121.4336 -31.6541 -90.649 179.1473 -0.8689 88.9106 30.0418 -60.1618 119.8219 -150.3985 67.6127 -155.2809 155.4151 -67.4785 -68.4174 68.689 155.3605 -67.5505 67.5649 -155.3461 -68.5458 68.5432 67.4616 -155.4036 155.2586 -67.6065 -68.7001 68.4348 -59.86 60.0558 -179.8663 -179.8126 -59.8968 60.1811 60.2151 -179.8691 -59.7912 179.952 67.5755 -67.6733 43.7371 -68.6395 156.1118 -43.7296 -156.1061 68.6451 -179.9107 67.7699 -67.6636 -43.6747 -155.9941 68.5724 43.7286 -68.5907 155.9757 179.9586 67.6332 -67.788 43.6727 -68.6527 155.9261 -43.7342 -156.0597 68.5192 -43.7151 68.4861 -155.9252 43.7157 155.9169 -68.4943 -179.6043 -67.4031 68.1857 43.7567 155.9663 -68.5156 -43.7194 68.4901 -155.9917 179.5383 -68.2522 67.266 -43.7544 68.4444 -156.0058 43.7166 155.9153 -68.5348 -179.9343 -67.7356 67.8143 -57.2657 60.3651 -178.3015 -176.748 -59.1172 62.2162 62.9348 -179.4344 -58.101 -170.2263 68.8443 -50.0261 -166.4106 -50.4524 73.5115 31.2805 -150.1149 -86.8995 91.7052 156.044 -25.3514 178.4263 -2.2927 -0.2084 179.0726 -177.9647 2.1814 0.6591 -179.1948 -0.3021 179.7177 -179.5785 0.4414 -0.5833 -179.9757 179.2715 -0.1209 0.3831 -179.953 -179.6364 0.0275 0.0536 -179.6103 179.4572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.24741919999974 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2.150698 2.157353 0.000000 8.618436 6.942487 7.646738 7.381807 8.028564 7.632881 8.001479 7.368065 8.365439 8.759005 8.745944 10.335075 10.934096 10.711827 10.338036 11.888337 10.104308 5.653458 4.215192 5.424993 5.412258 6.245361 4.224388 4.084339 4.102523 5.409463 6.230966 5.379048 3.382684 4.250348 2.914203 2.856979 2.528814 3.016440 3.402277 1.399265 0.000000 10.397028 8.612166 9.429074 9.335658 9.652870 9.505385 9.792926 9.419357 9.868812 10.110557 10.167547 12.180399 12.614602 12.394474 12.315476 13.772585 12.093472 7.181415 5.417958 6.552488 6.560632 7.084406 5.999750 6.066591 5.963711 6.663194 7.194609 6.768369 4.075993 4.405383 3.542626 3.681568 2.537113 3.059767 2.658427 1.397721 2.407550 0.000000 9.417855 7.828326 8.316327 7.918731 8.638667 8.509568 8.989461 8.135971 9.297141 9.645301 9.784285 11.069792 11.817145 11.397974 11.102091 12.577921 10.656768 6.630628 5.329537 6.352769 6.131263 7.222821 5.147965 5.047166 4.763256 6.605881 7.462933 6.623327 4.578335 5.426575 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7.668583 5.829067 6.940160 7.026602 7.323032 6.631394 6.747439 6.696805 6.998220 7.382260 7.133004 4.377174 4.440302 3.969641 4.017700 2.744924 3.194304 2.437060 2.160603 3.401410 1.093221 3.883195 4.301877 2.150649 0.000000 10.621400 8.987085 9.474059 9.122578 9.701556 9.772419 10.249877 9.453419 10.407002 10.671528 10.894040 12.297060 13.017053 12.529821 12.404465 13.816397 11.895186 7.726323 6.276651 7.244882 6.969970 8.013885 6.312780 6.314204 5.914553 7.631479 8.390728 7.720446 5.306009 5.967756 4.516163 5.025700 4.298059 4.762532 4.795008 2.781488 2.394414 2.394155 1.389806 3.387494 1.388825 3.383605 0.000000 9.255048 7.793725 8.118748 7.589564 8.474551 8.363687 8.916643 7.869162 9.310984 9.693066 9.865444 10.818362 11.690698 11.189138 10.806593 12.269027 10.263102 6.741660 5.695836 6.614721 6.310516 7.573756 5.215828 5.048192 4.693272 6.915473 7.857236 6.900841 5.199178 6.143896 4.526281 4.895371 4.700862 5.105298 5.529604 3.426607 2.173218 3.881171 1.091322 2.507610 3.408337 4.974260 2.150771 0.000000 12.088708 10.353695 10.970740 10.770598 11.100862 11.282998 11.681922 11.110514 11.651266 11.816673 12.059759 13.832033 14.402896 13.955807 14.029463 15.393955 13.574446 8.974603 7.293751 8.244638 8.030680 8.801124 7.724355 7.837874 7.452384 8.655073 9.214953 8.819672 6.027114 6.342151 5.272725 5.797795 4.710050 5.149519 4.749464 3.426699 3.882088 2.174556 3.408784 4.974254 1.091218 2.498455 2.150403 4.295370 0.000000 11.499953 9.944388 10.275994 9.833079 10.462058 10.708381 11.258764 10.314295 11.387561 11.623624 11.946732 13.112540 13.941020 13.310771 13.237444 14.585612 12.575150 8.761072 7.423754 8.276092 7.877992 9.075855 7.327138 7.337615 6.792001 8.806897 9.597781 8.914517 6.539979 7.211796 5.679844 6.329712 5.636844 6.074006 6.110196 4.120306 3.614603 3.615008 2.352410 4.503153 2.351855 4.497907 1.338819 2.591260 2.591685 0.000000 0.5387553 0.0529938 0.0505330 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 1.24D-01 1.26D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.34D-02 2.40D-02. 135 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 3.57D-04 3.50D-03. 135 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 7.34D-06 5.74D-04. 135 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 9.93D-08 3.99D-05. 135 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 5.51D-10 2.91D-06. 132 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 2.81D-12 2.17D-07. 48 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.28D-14 1.13D-08. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 3.63D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 993 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 244.093 -1.173 195.742 -1.978 -10.578 236.183 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 6 6 6 1 1 6 1 1 6 1 1 16 9 9 9 9 9 6 6 6 1 1 6 1 1 6 1 1 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 0.000007756 0.000022398 -0.000028278 -0.000003259 -0.000009338 0.000016739 0.000013609 -0.000010550 0.000003352 -0.000000036 0.000004662 -0.000001761 -0.000001483 0.000002475 -0.000003632 -0.000001026 0.000010585 0.000015768 0.000000900 -0.000001447 -0.000004009 0.000004322 -0.000001308 -0.000003357 -0.000013840 -0.000009657 0.000000181 0.000004223 0.000002441 -0.000001867 0.000002794 0.000003686 0.000000903 0.000019480 0.000081114 -0.000104484 -0.000017083 -0.000016662 0.000022891 -0.000002039 -0.000029626 0.000014325 -0.000003737 -0.000001552 0.000033494 -0.000002243 -0.000017522 0.000026884 0.000013669 -0.000018256 0.000025766 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0.000002092 -0.000006081 -0.000000170 -0.000005078 0.000032094 -0.000000662 -0.000006474 0.000104484 0.000015693 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 4 -1768.63406552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT14396.200S Tue Jun 9 20:15:38 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.243302 -0.160143 0.184273 0.184503 0.184350 1.482032 -0.332509 -0.330910 -0.334286 -0.313851 -0.332344 -0.203851 -0.288643 0.129583 0.122956 0.124659 0.347823 -0.422303 0.389279 -0.160643 0.008126 0.001299 -0.047980 -0.050955 0.285110 -0.222270 -0.00000 -24.84682 -24.83017 -19.26682 -10.38811 -10.36536 -10.35218 -10.34351 -10.33771 -10.32411 -10.32256 -10.32181 -10.32172 -10.31962 -10.31511 -10.31319 -10.31264 -10.31247 -10.31223 -10.30348 -10.30098 -10.30093 -8.38410 -6.34030 -6.34030 -6.33446 -1.43411 -1.32789 -1.32782 -1.31757 -1.30144 -1.28121 -1.14054 -1.05609 -1.02359 -0.96595 -0.91112 -0.87278 -0.85406 -0.82820 -0.78709 -0.78632 -0.78623 -0.76330 -0.76059 -0.75196 -0.72819 -0.71996 -0.71875 -0.71872 -0.68598 -0.64332 -0.64095 -0.62914 -0.62464 -0.61597 -0.60262 -0.60255 -0.60157 -0.59119 -0.58450 -0.58033 -0.56723 -0.56459 -0.56146 -0.55878 -0.54554 -0.54000 -0.53905 -0.53679 -0.53301 -0.53290 -0.52984 -0.52131 -0.51911 -0.51457 -0.50897 -0.50867 -0.49537 -0.49253 -0.47081 -0.46180 -0.45959 -0.45401 -0.45171 -0.44369 -0.43339 -0.43296 -0.43258 -0.43239 -0.41248 -0.40065 -0.39763 -0.38701 -0.38562 -0.37126 -0.35022 -0.34636 -0.32303 0.03622 0.04631 0.05789 0.13410 0.14372 0.14745 0.14871 0.15539 0.16025 0.17007 0.17897 0.18311 0.18560 0.18882 0.19412 0.19905 0.20101 0.20279 0.20521 0.20893 0.21248 0.22328 0.22484 0.23178 0.23252 0.23453 0.23779 0.23969 0.24347 0.24498 0.25065 0.26440 0.26471 0.27210 0.29070 0.29150 0.29338 0.29845 0.30511 0.30708 0.31799 0.34546 0.37024 0.37530 0.37990 0.38787 0.39359 0.41946 0.42667 0.46266 0.48143 0.48655 0.49276 0.49361 0.50131 0.50503 0.50974 0.51629 0.52605 0.52868 0.52980 0.53969 0.54538 0.54930 0.55510 0.56121 0.57812 0.58688 0.59495 0.60644 0.60710 0.61650 0.62572 0.62738 0.63843 0.64148 0.64375 0.65319 0.65543 0.66466 0.67400 0.67940 0.68506 0.69161 0.69757 0.69912 0.70787 0.71382 0.71620 0.71761 0.72048 0.72297 0.72725 0.73173 0.74009 0.74311 0.74847 0.75175 0.75617 0.76015 0.76056 0.76435 0.77046 0.77370 0.77899 0.78254 0.78467 0.79434 0.79948 0.80314 0.80896 0.81042 0.81274 0.82338 0.82827 0.84147 0.84505 0.84721 0.85659 0.85989 0.88231 0.88967 0.89585 0.90070 0.91472 0.91809 0.94118 0.95328 0.96612 0.98879 0.99600 1.00810 1.03729 1.05589 1.06120 1.06700 1.07919 1.10340 1.12325 1.14559 1.15234 1.16053 1.16818 1.19837 1.20547 1.20964 1.21647 1.22152 1.22993 1.23282 1.24051 1.24596 1.25315 1.27375 1.27693 1.29380 1.30625 1.31403 1.31512 1.31931 1.33158 1.33830 1.34274 1.35092 1.36145 1.37582 1.38504 1.38908 1.40673 1.42150 1.47607 1.48674 1.49123 1.50677 1.51713 1.52153 1.52437 1.54320 1.56325 1.57347 1.57496 1.58519 1.58795 1.59161 1.59978 1.60162 1.60311 1.60609 1.60885 1.63668 1.64597 1.65842 1.66366 1.67458 1.68313 1.69271 1.70918 1.71238 1.72044 1.72709 1.73348 1.74321 1.74627 1.75815 1.75986 1.76330 1.77106 1.77499 1.79054 1.79562 1.80382 1.80882 1.81057 1.82188 1.82663 1.84189 1.85937 1.86576 1.86993 1.88642 1.89049 1.91615 1.91993 1.92232 1.93015 1.95115 1.95626 1.96610 1.97113 1.98192 1.98414 1.99059 2.00008 2.00982 2.01423 2.01604 2.02346 2.03377 2.03743 2.04451 2.05205 2.06084 2.08158 2.10132 2.11285 2.11863 2.12015 2.12546 2.12924 2.13573 2.14779 2.15008 2.16275 2.16817 2.16874 2.19612 2.20162 2.21641 2.25062 2.25283 2.26864 2.27430 2.28262 2.30487 2.33539 2.34018 2.34267 2.34914 2.35119 2.36952 2.37894 2.38353 2.39630 2.40753 2.41429 2.41609 2.42500 2.43234 2.43466 2.43888 2.45352 2.46316 2.51509 2.52216 2.54017 2.54345 2.54673 2.55565 2.56370 2.56559 2.58451 2.61205 2.62688 2.63248 2.68707 2.70514 2.72042 2.73853 2.74989 2.76172 2.77357 2.79203 2.82501 2.83886 2.86629 2.87430 2.91234 2.92135 2.92774 2.93798 2.94194 2.95342 2.96116 2.96589 2.97430 2.97620 2.99067 2.99889 3.01425 3.03224 3.03456 3.04132 3.06452 3.06703 3.08611 3.08670 3.09437 3.10593 3.11198 3.11476 3.11720 3.12093 3.12448 3.12826 3.12928 3.13830 3.14612 3.15716 3.15997 3.16251 3.17125 3.17649 3.19279 3.20027 3.22582 3.23923 3.26348 3.26548 3.27292 3.27610 3.30586 3.30691 3.32534 3.39040 3.40534 3.45070 3.55024 3.59744 3.61896 3.63650 3.63871 3.65969 3.77530 3.86235 3.97907 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 C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.243312 -0.160150 0.067487 0.058269 0.058490 0.066826 0.058817 0.058824 0.067564 0.058506 0.058244 1.482009 -0.332493 -0.330896 -0.334276 -0.313765 -0.332337 -0.203842 -0.288667 0.062057 0.033851 0.033656 0.056575 0.035331 0.031067 0.061766 0.030926 0.031957 0.314386 0.014010 0.019412 -0.422276 0.303700 0.059787 0.025792 -0.160718 -0.025916 -0.033798 -0.093100 0.034108 -0.096735 0.035127 0.285110 0.045093 0.045753 -0.222219 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.243312 -0.160150 0.184245 0.184466 0.184314 1.482009 -0.332493 -0.330896 -0.334276 -0.313765 -0.332337 -0.203842 -0.288667 0.129564 0.122973 0.124649 0.347809 -0.422276 0.389280 -0.160718 0.008192 0.001330 -0.048007 -0.050982 0.285110 -0.222219 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 244.087 -1.176 195.722 -1.981 -10.536 236.196 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6902 -2.4842 5.2353 5.8357 -169.1078 -167.4112 -174.4877 -11.9177 16.3267 12.8586 1.2278 2.9244 -4.1522 -11.9177 16.3267 12.8586 109.8567 319.1355 459.0120 28.5445 156.0823 38.4842 -24.9518 -32.6380 151.8150 4.0616 -5148.4024 -8258.4736 -11230.1071 -2613.1256 2928.0959 -2502.8961 4019.3520 2777.2229 4056.6517 -2399.3430 -2820.4861 -3166.9145 1591.0450 1046.1890 -929.1584 0 -1768.6340655 6.743E-9 9.502E-7 0.9128171,2.1742127,-3.0870297,-8.8605208,12.138523,9.5600371 C01 [X(C18H20F6O1S1)] 0.2715645 -0.9773433 2.0597071 0.|0.|0.|0.|0.|0. 0.000001260 0.000000429 0.000000884 0.000000681 0.000000212 0.000000666 0.000000908 0.000000291 0.000000451 0.000001058 0.000000384 0.000000061 0.000000705 0.000000237 0.000000555 0.000001242 0.000000437 0.000000639 0.000001286 0.000000446 0.000000895 0.000001393 0.000000499 0.000000256 0.000000784 0.000000269 0.000001214 0.000000587 0.000000154 0.000001369 0.000000837 0.000000258 0.000001522 0.000001856 0.000000545 0.000001215 0.000001735 0.000000596 0.000001694 0.000001511 0.000000509 0.000001282 0.000002168 0.000000787 0.000000980 0.000002294 0.000000796 0.000001365 0.000001935 0.000000696 0.000000558 0.000000226 0.000000067 0.000000443 -0.000000361 -0.000000126 0.000000196 -0.000000300 -0.000000118 0.000000456 -0.000000380 -0.000000153 0.000000203 -0.000000481 -0.000000211 0.000000846 0.000000095 0.000000049 -0.000000121 0.000000319 0.000000134 -0.000000265 0.000000066 0.000000038 -0.000000420 -0.000000004 -0.000000026 0.000000634 -0.000000161 -0.000000099 0.000001040 0.000000200 0.000000057 0.000000551 -0.000000830 -0.000000387 0.000000005 -0.000001103 -0.000000412 0.000000327 -0.000000987 -0.000000342 -0.000000317 -0.000000735 -0.000000247 -0.000000151 -0.000001069 -0.000000358 -0.000000519 -0.000001004 -0.000000358 -0.000000502 -0.000001469 -0.000000536 -0.000000236 -0.000001187 -0.000000435 -0.000000936 -0.000000954 -0.000000228 -0.000001357 -0.000001612 -0.000000574 -0.000001320 -0.000000811 -0.000000229 -0.000001849 -0.000000438 -0.000000123 -0.000001116 -0.000001917 -0.000000552 -0.000001794 -0.000001966 -0.000000708 -0.000001006 -0.000001283 -0.000000442 -0.000001904 -0.000000561 -0.000000128 -0.000002020 -0.000002114 -0.000000697 -0.000001940 -0.000001421 -0.000000404 -0.000002535 378.24741919999974 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3277,1.5433,-3.2;1.0404,.5376,-1.6973;.1135,1.6536,-2.2658;-.8515,1.3288,-2.6763;.0325,2.5754,-1.6743;1.2021,.015,-3.1579;2.1128,-.5579,-3.3778;.3083,-.4165,-3.6282;2.2457,1.4868,-1.97;2.3034,2.398,-1.3596;3.2245,1.01,-2.111;1.6104,2.5649,-4.6721;3.2172,2.4959,-4.5014;1.5697,3.9175,-3.783;1.6729,1.2953,-5.6701;1.859,3.5023,-5.9594;.026,2.7043,-4.9661;.8074,-.2805,-.4805;.5123,-1.3109,1.0555;.6415,.2313,.9753;-.2669,.8152,1.1908;1.5322,.6776,1.4443;-.3887,-1.2289,-.2051;-.451,-2.135,-.8267;-1.3743,-.7546,-.0762;1.7265,-1.3908,.093;2.6982,-1.0653,.4962;1.8207,-2.3095,-.5053;.268,-2.1288,2.2859;1.0586,-1.9338,3.0372;-.697,-1.8283,2.7375;.2572,-3.49,1.9295;-.1745,-4.3483,2.9491;.0998,-5.366,2.6286;.3673,-4.1494,3.8935;-1.6698,-4.2833,3.196;-2.5457,-4.0009,2.142;-2.2008,-4.531,4.465;-3.9237,-3.9693,2.3435;-2.1366,-3.7914,1.1512;-3.5779,-4.5129,4.6841;-1.5308,-4.7404,5.3031;-4.4189,-4.2307,3.6155;-4.6151,-3.7456,1.5294;-4.0018,-4.7046,5.6711;-5.7422,-4.2033,3.8173; Gaussian 16 GINC-A5 TYSONVU Template file ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 378.24741919999974 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3277,1.5433,-3.2;1.0404,.5376,-1.6973;.1135,1.6536,-2.2658;-.8515,1.3288,-2.6763;.0325,2.5754,-1.6743;1.2021,.015,-3.1579;2.1128,-.5579,-3.3778;.3083,-.4165,-3.6282;2.2457,1.4868,-1.97;2.3034,2.398,-1.3596;3.2245,1.01,-2.111;1.6104,2.5649,-4.6721;3.2172,2.4959,-4.5014;1.5697,3.9175,-3.783;1.6729,1.2953,-5.6701;1.859,3.5023,-5.9594;.026,2.7043,-4.9661;.8074,-.2805,-.4805;.5123,-1.3109,1.0555;.6415,.2313,.9753;-.2669,.8152,1.1908;1.5322,.6776,1.4443;-.3887,-1.2289,-.2051;-.451,-2.135,-.8267;-1.3743,-.7546,-.0762;1.7265,-1.3908,.093;2.6982,-1.0653,.4962;1.8207,-2.3095,-.5053;.268,-2.1288,2.2859;1.0586,-1.9338,3.0372;-.697,-1.8283,2.7375;.2572,-3.49,1.9295;-.1745,-4.3483,2.9491;.0998,-5.366,2.6286;.3673,-4.1494,3.8935;-1.6698,-4.2833,3.196;-2.5457,-4.0009,2.142;-2.2008,-4.531,4.465;-3.9237,-3.9693,2.3435;-2.1366,-3.7914,1.1512;-3.5779,-4.5129,4.6841;-1.5308,-4.7404,5.3031;-4.4189,-4.2307,3.6155;-4.6151,-3.7456,1.5294;-4.0018,-4.7046,5.6711;-5.7422,-4.2033,3.8173; Template file 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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.8308 1.536 1.5341 1.5359 1.814 1.5581 1.5597 1.5582 1.4847 1.0978 1.0982 1.0982 1.0983 1.0982 1.0979 1.6174 1.6192 1.6161 1.6118 1.6175 1.552 1.5511 1.5511 1.5496 1.5516 1.5514 1.4975 1.1012 1.1012 1.1006 1.1013 1.1013 1.1004 1.1079 1.107 1.4072 1.401 1.1017 1.1067 1.5169 1.3993 1.3977 1.393 1.0922 1.3946 1.0932 1.3898 1.0913 1.3888 1.0912 1.3388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 89.4338 89.3139 125.1932 89.4468 126.5901 125.2736 87.7091 87.7077 126.8946 87.7142 126.8066 126.9027 116.497 116.499 116.5771 116.6525 112.637 116.5058 116.5048 116.6356 116.6396 112.5924 116.4892 116.4844 116.6665 116.5826 112.6391 92.5887 91.1994 93.7145 92.4868 90.1492 89.6131 87.4676 87.509 90.1844 87.5771 89.6191 87.4682 127.1439 127.1148 127.1888 87.2867 87.2832 87.3436 87.3525 87.3575 126.843 87.3142 126.9904 127.5359 74.2907 116.524 116.5318 116.6675 116.6666 111.6554 74.2619 116.5389 116.5895 116.6288 116.5689 111.7138 74.2657 116.5282 116.5697 116.6318 116.5713 111.7288 110.1612 109.2117 108.7512 107.3192 110.3344 111.0519 114.2443 106.1074 111.1071 113.3234 107.0022 109.4092 109.6349 120.2078 120.9725 118.8054 120.9848 119.1808 119.8306 121.0313 119.8148 119.1537 118.7303 121.5627 119.707 118.6694 121.5647 119.7631 121.775 119.0998 119.1243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 2 1 1 13 14 2 1 1 13 14 1 2 12 12 12 1 2 12 12 12 12 18 16 17 15 12 18 16 17 15 10 4 13 1 1 10 4 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.2331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0063 180.0562 185.0754 184.9139 180.6188 179.8677 181.2926 180.4404 180.0162 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 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 20 23 26 20 23 26 20 23 26 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -66.8317 156.358 -156.2853 66.9044 69.4279 -67.3825 -156.283 66.9633 -66.9637 156.2825 68.4416 -68.3121 -66.9252 156.289 -156.3656 66.8486 67.3034 -69.4824 148.7863 58.5826 -121.4336 -31.6541 -90.649 179.1473 -0.8689 88.9106 30.0418 -60.1618 119.8219 -150.3985 67.6127 -155.2809 155.4151 -67.4785 -68.4174 68.689 155.3605 -67.5505 67.5649 -155.3461 -68.5458 68.5432 67.4616 -155.4036 155.2586 -67.6065 -68.7001 68.4348 -59.86 60.0558 -179.8663 -179.8126 -59.8968 60.1811 60.2151 -179.8691 -59.7912 179.952 67.5755 -67.6733 43.7371 -68.6395 156.1118 -43.7296 -156.1061 68.6451 -179.9107 67.7699 -67.6636 -43.6747 -155.9941 68.5724 43.7286 -68.5907 155.9757 179.9586 67.6332 -67.788 43.6727 -68.6527 155.9261 -43.7342 -156.0597 68.5192 -43.7151 68.4861 -155.9252 43.7157 155.9169 -68.4943 -179.6043 -67.4031 68.1857 43.7567 155.9663 -68.5156 -43.7194 68.4901 -155.9917 179.5383 -68.2522 67.266 -43.7544 68.4444 -156.0058 43.7166 155.9153 -68.5348 -179.9343 -67.7356 67.8143 -57.2657 60.3651 -178.3015 -176.748 -59.1172 62.2162 62.9348 -179.4344 -58.101 -170.2263 68.8443 -50.0261 -166.4106 -50.4524 73.5115 31.2805 -150.1149 -86.8995 91.7052 156.044 -25.3514 178.4263 -2.2927 -0.2084 179.0726 -177.9647 2.1814 0.6591 -179.1948 -0.3021 179.7177 -179.5785 0.4414 -0.5833 -179.9757 179.2715 -0.1209 0.3831 -179.953 -179.6364 0.0275 0.0536 -179.6103 179.4572 -0.2067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00095 0.00176 0.00237 0.00273 0.01219 0.01230 0.01325 0.01497 0.01572 0.01739 0.01824 0.01850 0.01862 0.01872 0.02121 0.02125 0.02173 0.02364 0.02517 0.02526 0.02563 0.02616 0.02649 0.02727 0.02757 0.02804 0.03055 0.03252 0.03264 0.03270 0.03281 0.03315 0.03319 0.03493 0.03562 0.03562 0.04381 0.04386 0.04595 0.04620 0.04692 0.04701 0.04741 0.04743 0.04829 0.04832 0.04862 0.05975 0.06127 0.07382 0.08622 0.08695 0.10270 0.10281 0.10358 0.10436 0.10783 0.10896 0.11416 0.11523 0.12121 0.12278 0.13233 0.13320 0.13621 0.13684 0.14304 0.14628 0.14934 0.15283 0.15489 0.16558 0.16750 0.17618 0.17894 0.18508 0.18902 0.18940 0.19522 0.19778 0.20103 0.20511 0.20574 0.21896 0.22410 0.23507 0.24140 0.24249 0.24453 0.25308 0.27721 0.27770 0.28913 0.30619 0.31649 0.31968 0.32059 0.32069 0.32139 0.32441 0.32726 0.32863 0.33580 0.33838 0.33853 0.34072 0.34151 0.34207 0.34299 0.34567 0.34777 0.34933 0.34975 0.35051 0.35088 0.35323 0.36167 0.36623 0.36769 0.36819 0.39037 0.40138 0.40231 0.40639 0.40701 0.43158 0.43998 0.46471 0.49589 0.49801 0.53726 Angle between quadratic step and forces= 79.19 degrees. 1 2 0.00001867 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 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 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 3.45978 2.90258 2.89897 2.90239 3.42802 2.94443 2.94733 2.94465 2.80570 2.07463 2.07524 2.07531 2.07541 2.07532 2.07465 3.05636 3.05982 3.05393 3.04583 3.05660 2.93294 2.93113 2.93123 2.92839 2.93215 2.93179 2.82994 2.08093 2.08090 2.07979 2.08123 2.08109 2.07948 2.09369 2.09194 2.65919 2.64746 2.08190 2.09142 2.86657 2.64423 2.64131 2.63238 2.06399 2.63532 2.06589 2.62635 2.06230 2.62450 2.06210 2.53000 1.56091 1.55882 2.18503 1.56114 2.20941 2.18644 1.53081 1.53079 2.21473 1.53090 2.21319 2.21487 2.03326 2.03329 2.03465 2.03597 1.96589 2.03341 2.03339 2.03567 2.03575 1.96511 2.03312 2.03304 2.03621 2.03475 1.96592 1.61598 1.59173 1.63563 1.61420 1.57340 1.56404 1.52660 1.52732 1.57401 1.52851 1.56415 1.52661 2.21908 2.21857 2.21986 1.52344 1.52338 1.52443 1.52459 1.52468 2.21383 1.52392 2.21640 2.22592 1.29662 2.03373 2.03386 2.03623 2.03622 1.94875 1.29612 2.03399 2.03487 2.03556 2.03451 1.94977 1.29618 2.03380 2.03452 2.03561 2.03455 1.95004 1.92268 1.90610 1.89807 1.87307 1.92570 1.93822 1.99394 1.85192 1.93918 1.97787 1.86754 1.90955 1.91349 2.09802 2.11137 2.07354 2.11158 2.08010 2.09144 2.11240 2.09116 2.07963 2.07223 2.12167 2.08928 2.07117 2.12170 2.09026 2.12537 2.07868 2.07911 3.12821 3.14170 3.14257 3.23018 3.22736 3.15239 3.13928 3.16415 3.14928 3.14188 -1.16643 2.72896 -2.72769 1.16770 1.21174 -1.17605 -2.72765 1.16873 -1.16874 2.72764 1.19453 -1.19227 -1.16807 2.72776 -2.72909 1.16673 1.17467 -1.21270 2.59681 1.02246 -2.11942 -0.55247 -1.58212 3.12671 -0.01516 1.55178 0.52433 -1.05002 2.09129 -2.62495 1.18006 -2.71016 2.71250 -1.17772 -1.19411 1.19885 2.71155 -1.17898 1.17923 -2.71130 -1.19635 1.19630 1.17743 -2.71230 2.70977 -1.17996 -1.19904 1.19441 -1.04475 1.04817 -3.13926 -3.13832 -1.04540 1.05036 1.05095 -3.13931 -1.04355 3.14076 1.17941 -1.18112 0.76336 -1.19798 2.72466 -0.76322 -2.72457 1.19808 -3.14003 1.18281 -1.18095 -0.76227 -2.72261 1.19681 0.76321 -1.19713 2.72229 3.14087 1.18042 -1.18312 0.76223 -1.19822 2.72142 -0.76331 -2.72376 1.19588 -0.76297 1.19531 -2.72141 0.76298 2.72126 -1.19545 -3.13469 -1.17641 1.19006 0.76370 2.72213 -1.19582 -0.76305 1.19538 -2.72257 3.13353 -1.19122 1.17401 -0.76366 1.19458 -2.72281 0.76300 2.72124 -1.19616 -3.14045 -1.18221 1.18358 -0.99947 1.05357 -3.11195 -3.08483 -1.03179 1.08588 1.09842 -3.13172 -1.01405 -2.97101 1.20156 -0.87312 -2.90441 -0.88056 1.28302 0.54595 -2.62000 -1.51668 1.60056 2.72348 -0.44246 3.11413 -0.04002 -0.00364 3.12541 -3.10607 0.03807 0.01150 -3.12754 -0.00527 3.13667 -3.13424 0.00770 -0.01018 -3.14117 3.12888 -0.00211 0.00669 -3.14077 -3.13525 0.00048 0.00093 -3.13479 3.13212 -0.00361 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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2.09369 2.09194 2.65919 2.64746 2.08190 2.09142 2.86657 2.64423 2.64131 2.63238 2.06399 2.63532 2.06589 2.62635 2.06230 2.62450 2.06210 2.53000 1.56091 1.55882 2.18504 1.56114 2.20941 2.18643 1.53081 1.53079 2.21473 1.53090 2.21319 2.21487 2.03326 2.03329 2.03465 2.03597 1.96589 2.03341 2.03339 2.03567 2.03575 1.96511 2.03312 2.03304 2.03621 2.03475 1.96592 1.61597 1.59173 1.63563 1.61420 1.57340 1.56404 1.52660 1.52732 1.57401 1.52851 1.56415 1.52661 2.21908 2.21857 2.21986 1.52344 1.52338 1.52443 1.52459 1.52468 2.21383 1.52392 2.21640 2.22592 1.29662 2.03373 2.03386 2.03623 2.03622 1.94875 1.29612 2.03399 2.03487 2.03556 2.03451 1.94977 1.29618 2.03380 2.03452 2.03561 2.03455 1.95004 1.92268 1.90610 1.89807 1.87307 1.92570 1.93822 1.99394 1.85192 1.93918 1.97787 1.86754 1.90955 1.91349 2.09802 2.11137 2.07354 2.11158 2.08010 2.09144 2.11240 2.09116 2.07963 2.07223 2.12167 2.08928 2.07117 2.12170 2.09026 2.12537 2.07868 2.07911 3.12821 3.14170 3.14257 3.23018 3.22736 3.15239 3.13928 3.16415 3.14928 3.14187 -1.16643 2.72896 -2.72769 1.16770 1.21175 -1.17604 -2.72765 1.16873 -1.16874 2.72764 1.19453 -1.19227 -1.16807 2.72776 -2.72909 1.16673 1.17467 -1.21270 2.59685 1.02250 -2.11938 -0.55243 -1.58208 3.12675 -0.01512 1.55183 0.52437 -1.04998 2.09133 -2.62491 1.18006 -2.71016 2.71251 -1.17772 -1.19411 1.19885 2.71155 -1.17898 1.17923 -2.71130 -1.19635 1.19630 1.17743 -2.71230 2.70977 -1.17996 -1.19904 1.19441 -1.04476 1.04816 -3.13927 -3.13833 -1.04541 1.05035 1.05094 -3.13932 -1.04357 3.14076 1.17941 -1.18112 0.76336 -1.19798 2.72466 -0.76322 -2.72457 1.19808 -3.14003 1.18281 -1.18095 -0.76227 -2.72261 1.19681 0.76321 -1.19713 2.72229 3.14087 1.18042 -1.18312 0.76223 -1.19822 2.72142 -0.76331 -2.72376 1.19588 -0.76297 1.19531 -2.72141 0.76298 2.72126 -1.19545 -3.13468 -1.17640 1.19007 0.76370 2.72213 -1.19582 -0.76305 1.19538 -2.72257 3.13353 -1.19123 1.17401 -0.76366 1.19458 -2.72281 0.76300 2.72124 -1.19616 -3.14045 -1.18221 1.18358 -0.99948 1.05357 -3.11195 -3.08484 -1.03179 1.08587 1.09842 -3.13172 -1.01406 -2.97100 1.20157 -0.87311 -2.90441 -0.88056 1.28302 0.54595 -2.62000 -1.51668 1.60056 2.72348 -0.44246 3.11413 -0.04001 -0.00364 3.12541 -3.10607 0.03807 0.01150 -3.12754 -0.00527 3.13667 -3.13424 0.00770 -0.01018 -3.14117 3.12888 -0.00211 0.00669 -3.14077 -3.13525 0.00048 0.00094 -3.13479 3.13212 -0.00361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000124 0.000019 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.739784e-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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.8308 1.536 1.5341 1.5359 1.814 1.5581 1.5597 1.5582 1.4847 1.0978 1.0982 1.0982 1.0983 1.0982 1.0979 1.6174 1.6192 1.6161 1.6118 1.6175 1.552 1.5511 1.5511 1.5496 1.5516 1.5514 1.4975 1.1012 1.1012 1.1006 1.1013 1.1013 1.1004 1.1079 1.107 1.4072 1.401 1.1017 1.1067 1.5169 1.3993 1.3977 1.393 1.0922 1.3946 1.0932 1.3898 1.0913 1.3888 1.0912 1.3388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 89.4338 89.3139 125.1932 89.4468 126.5901 125.2736 87.7091 87.7077 126.8946 87.7142 126.8066 126.9027 116.497 116.499 116.5771 116.6525 112.637 116.5058 116.5048 116.6356 116.6396 112.5924 116.4892 116.4844 116.6665 116.5826 112.6391 92.5887 91.1994 93.7145 92.4868 90.1492 89.6131 87.4676 87.509 90.1844 87.5771 89.6191 87.4682 127.1439 127.1148 127.1888 87.2867 87.2832 87.3436 87.3525 87.3575 126.843 87.3142 126.9904 127.5359 74.2907 116.524 116.5318 116.6675 116.6666 111.6554 74.2619 116.5389 116.5895 116.6288 116.5689 111.7138 74.2657 116.5282 116.5697 116.6318 116.5713 111.7288 110.1612 109.2117 108.7512 107.3192 110.3344 111.0519 114.2443 106.1074 111.1071 113.3234 107.0022 109.4092 109.6349 120.2078 120.9725 118.8054 120.9848 119.1808 119.8306 121.0313 119.8148 119.1537 118.7303 121.5627 119.707 118.6694 121.5647 119.7631 121.775 119.0998 119.1243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 A104 A105 A106 A107 A108 A109 2 1 1 13 14 2 1 1 13 1 2 12 12 12 1 2 12 12 12 18 16 17 15 12 18 16 17 10 4 13 1 1 10 4 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0063 180.0562 185.0754 184.9139 180.6188 179.8677 181.2926 180.4404 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 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 20 23 26 20 23 26 20 23 26 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 -66.8317 156.358 -156.2853 66.9044 69.4279 -67.3825 -156.283 66.9633 -66.9637 156.2825 68.4416 -68.3121 -66.9252 156.289 -156.3656 66.8486 67.3034 -69.4824 148.7863 58.5826 -121.4336 -31.6541 -90.649 179.1473 -0.8689 88.9106 30.0418 -60.1618 119.8219 -150.3985 67.6127 -155.2809 155.4151 -67.4785 -68.4174 68.689 155.3605 -67.5505 67.5649 -155.3461 -68.5458 68.5432 67.4616 -155.4036 155.2586 -67.6065 -68.7001 68.4348 -59.86 60.0558 -179.8663 -179.8126 -59.8968 60.1811 60.2151 -179.8691 -59.7912 179.952 67.5755 -67.6733 43.7371 -68.6395 156.1118 -43.7296 -156.1061 68.6451 -179.9107 67.7699 -67.6636 -43.6747 -155.9941 68.5724 43.7286 -68.5907 155.9757 179.9586 67.6332 -67.788 43.6727 -68.6527 155.9261 -43.7342 -156.0597 68.5192 -43.7151 68.4861 -155.9252 43.7157 155.9169 -68.4943 -179.6043 -67.4031 68.1857 43.7567 155.9663 -68.5156 -43.7194 68.4901 -155.9917 179.5383 -68.2522 67.266 -43.7544 68.4444 -156.0058 43.7166 155.9153 -68.5348 -179.9343 -67.7356 67.8143 -57.2657 60.3651 -178.3015 -176.748 -59.1172 62.2162 62.9348 -179.4344 -58.101 -170.2263 68.8443 -50.0261 -166.4106 -50.4524 73.5115 31.2805 -150.1149 -86.8995 91.7052 156.044 -25.3514 178.4263 -2.2927 -0.2084 179.0726 -177.9647 2.1814 0.6591 -179.1948 -0.3021 179.7177 -179.5785 0.4414 -0.5833 -179.9757 179.2715 -0.1209 0.3831 -179.953 -179.6364 0.0275 0.0536 -179.6103 179.4572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 46 46 46 1.00e+00 60 F 0.000000 1.830838 0.000000 1.535978 1.558127 0.000000 2.251478 2.272368 1.097845 0.000000 2.251757 2.273510 1.098168 1.827375 0.000000 1.534068 1.559661 2.160097 2.484983 3.181899 0.000000 2.250147 2.274723 3.181958 3.583150 4.128822 1.098205 0.000000 2.250180 2.274816 2.485893 2.301600 3.584002 1.098262 1.827279 0.000000 1.535881 1.558241 2.159087 3.180660 2.484085 2.160277 2.486121 3.182156 0.000000 2.251591 2.273813 2.484154 3.581959 2.299502 3.182087 3.584274 4.128993 1.098215 0.000000 2.251253 2.272546 3.180642 4.127328 3.581903 2.485201 2.301945 3.583422 1.097858 1.827448 0.000000 1.814033 3.644743 2.976851 3.401782 3.387735 2.993613 3.417529 3.416664 2.977840 3.388388 3.403289 0.000000 2.484268 4.054207 3.916737 4.609542 4.259278 3.467170 3.436316 4.207906 2.893172 3.273508 2.814643 1.617358 0.000000 2.456714 4.006767 3.089976 3.713311 2.934488 3.969373 4.526446 4.516492 3.106842 2.953058 3.740025 1.619185 2.291561 0.000000 2.506442 4.093583 3.761635 3.916233 4.505115 2.858742 2.980376 2.993612 3.749136 4.493803 3.893083 1.616073 2.278649 3.232283 0.000000 3.425601 5.255994 4.484190 4.780211 4.749515 4.521303 4.818182 4.816269 4.486395 4.751406 4.784010 1.611785 2.232338 2.234448 2.233676 0.000000 2.482253 4.050753 2.898881 2.811624 3.294346 3.447499 4.185623 3.407151 3.922558 4.276436 4.610083 1.617481 3.231643 2.292349 2.278856 2.232436 0.000000 3.315548 1.484712 2.722089 3.188041 3.190917 2.722424 3.189931 3.190006 2.722288 3.191435 3.188457 5.129435 5.448305 5.395531 5.492264 6.740563 5.444343 0.000000 5.188467 3.357631 4.469658 4.770088 4.773340 4.470568 4.773132 4.772710 4.470487 4.774545 4.771695 7.002333 7.258630 7.201774 7.305684 8.613352 7.253792 1.872919 0.000000 4.430077 2.719563 3.578620 4.094864 3.589741 4.176658 4.662361 4.660857 3.581154 3.592820 4.099232 6.186938 6.462036 6.090328 6.808682 7.763589 6.464944 1.552045 1.549640 0.000000 4.727748 3.182320 3.577038 3.944567 3.375859 4.659290 5.331100 5.007082 4.093229 3.951705 4.809314 6.399924 6.882227 6.142984 7.145999 7.928791 6.446832 2.268899 2.268418 1.101181 0.000000 4.728751 3.183001 4.090261 4.804763 3.946733 4.661391 5.011682 5.331622 3.580695 3.378812 3.951553 6.401491 6.441871 6.150122 7.142622 7.931073 6.889869 2.268977 2.268393 1.101163 1.822115 0.000000 4.427210 2.718358 3.578714 3.586432 4.099765 3.577211 4.095587 3.586591 4.174907 4.662006 4.658322 6.192172 6.733139 6.566753 6.363031 7.781320 6.189402 1.551088 1.551626 2.141681 2.478225 3.169430 0.000000 4.725076 3.182023 4.091846 3.947044 4.810366 3.576252 3.945749 3.373232 4.658032 5.330936 5.004989 6.412933 6.957409 7.032526 6.303753 7.966259 6.385993 2.267736 2.269275 3.168615 3.578779 4.123297 1.100578 0.000000 4.726439 3.182552 3.578723 3.372594 3.952415 4.089826 4.806191 3.944960 4.659913 5.011118 5.329442 6.407018 7.157567 6.651060 6.691783 7.949132 6.151100 2.268932 2.269174 2.478096 2.301233 3.579229 1.101339 1.822391 0.000000 4.428480 2.719278 4.175350 4.659468 4.660793 3.580392 3.590192 4.099749 3.578543 4.098462 3.586821 6.194099 6.199799 6.574652 6.358570 7.784083 6.727222 1.551141 1.551439 2.141649 3.169372 2.478314 2.142172 2.478136 3.169833 0.000000 4.727017 3.182611 4.658492 5.328844 5.007156 4.093587 3.950677 4.810749 3.577705 3.948927 3.373591 6.408807 6.158548 6.664363 6.681828 7.952510 7.154521 2.268199 2.269685 2.478078 3.579228 2.301396 3.169784 3.579376 4.124235 1.101263 0.000000 4.727384 3.183646 4.660443 5.009048 5.331587 3.580750 3.377065 3.952632 4.091193 4.808636 3.945597 6.416058 6.404002 7.041445 6.300125 7.970328 6.946748 2.268015 2.268303 3.168325 4.122920 3.578707 2.477731 2.300965 3.579049 1.100415 1.822355 0.000000 6.685974 4.855140 5.920150 6.150736 6.153686 5.924775 6.160262 6.157180 5.924227 6.158251 6.158368 8.499806 8.726618 8.665129 8.774782 10.110726 8.718314 3.370437 1.497538 2.725258 3.186323 3.190976 2.728794 3.194568 3.188254 2.735070 3.200012 3.199125 0.000000 7.146011 5.340794 6.471822 6.851075 6.601829 6.495961 6.645086 6.877036 6.179149 6.296489 6.313569 8.942965 9.006300 9.000851 9.307120 10.541931 9.307612 3.894934 2.147986 3.018775 3.567014 3.095338 3.619991 4.153211 4.123432 3.067468 3.146360 3.642998 1.107933 0.000000 7.121802 5.318191 6.149191 6.268923 6.275966 6.462107 6.848756 6.597412 6.466007 6.606768 6.851375 8.917710 9.296306 8.981589 9.276889 10.515923 8.967251 3.874764 2.135207 3.022982 3.092773 3.594586 3.018773 3.585735 3.086729 3.613545 4.139210 4.133504 1.107009 1.784160 0.000000 7.265780 5.476203 6.639093 6.757440 7.058793 6.249696 6.340965 6.351164 6.627887 7.047940 6.736491 9.059462 9.270915 9.446011 9.091615 10.662730 9.272091 4.051090 2.361698 3.860857 4.399487 4.385237 3.175904 3.151816 3.763882 3.152502 3.727227 3.125114 1.407183 2.071528 2.079610 0.000000 8.647501 6.851108 7.956199 8.020788 8.328037 7.630766 7.721995 7.678163 8.006484 8.379583 8.115994 10.443248 10.670440 10.802237 10.466854 12.047015 10.603308 5.410460 3.644664 5.053154 5.455489 5.516987 4.441398 4.385424 4.848370 4.529704 5.004759 4.480043 2.358378 2.712578 2.582324 1.400975 0.000000 9.122421 7.379090 8.557448 8.594579 9.032430 7.978282 7.952794 7.980542 8.527205 9.002283 8.537029 10.884905 11.061906 11.377768 10.757162 12.469833 11.082155 6.002419 4.369094 5.861440 6.356842 6.322962 5.038287 4.762523 5.545599 4.987781 5.458498 4.703748 3.259665 3.586979 3.627999 2.008204 1.101694 0.000000 9.145860 7.326553 8.466164 8.640489 8.736999 8.231680 8.295635 8.397295 8.347206 8.614623 8.416466 10.954298 11.079593 11.200466 11.082074 12.564029 11.206340 5.856058 4.016548 5.270806 5.688109 5.536757 5.089163 5.196864 5.506000 4.888889 5.146529 4.984691 2.584011 2.473876 2.803020 2.074681 1.106732 1.775286 0.000000 9.156559 7.384494 8.261824 8.163861 8.582469 8.191093 8.449933 8.089193 8.678287 9.009947 8.951924 10.934536 11.361824 11.245206 10.995562 12.525594 10.877567 5.972859 4.263631 5.536690 5.655441 6.158893 4.747438 4.720403 4.821418 5.434133 6.060036 5.457006 3.037323 3.604111 2.680266 2.438564 1.516925 2.150698 2.157353 0.000000 8.618436 6.942487 7.646738 7.381807 8.028564 7.632881 8.001479 7.368065 8.365439 8.759005 8.745944 10.335075 10.934096 10.711827 10.338036 11.888337 10.104308 5.653458 4.215192 5.424993 5.412258 6.245361 4.224388 4.084339 4.102523 5.409463 6.230966 5.379048 3.382684 4.250348 2.914203 2.856979 2.528814 3.016440 3.402277 1.399265 0.000000 10.397028 8.612166 9.429074 9.335658 9.652870 9.505385 9.792926 9.419357 9.868812 10.110557 10.167547 12.180399 12.614602 12.394474 12.315476 13.772585 12.093472 7.181415 5.417958 6.552488 6.560632 7.084406 5.999750 6.066591 5.963711 6.663194 7.194609 6.768369 4.075993 4.405383 3.542626 3.681568 2.537113 3.059767 2.658427 1.397721 2.407550 0.000000 9.417855 7.828326 8.316327 7.918731 8.638667 8.509568 8.989461 8.135971 9.297141 9.645301 9.784285 11.069792 11.817145 11.397974 11.102091 12.577921 10.656768 6.630628 5.329537 6.352769 6.131263 7.222821 5.147965 5.047166 4.763256 6.605881 7.462933 6.623327 4.578335 5.426575 3.892376 4.228567 3.816651 4.268515 4.565883 2.430081 1.392998 2.790036 0.000000 7.706657 6.078435 6.810743 6.520496 7.295446 6.648504 7.001744 6.341143 7.536952 8.020335 7.901649 9.399594 10.007271 9.874723 9.322914 10.941845 9.181014 4.863700 3.630241 4.891896 4.971733 5.789491 3.385426 3.081639 3.362969 4.669677 5.588914 4.538721 3.135945 4.149370 2.905617 2.535115 2.718969 3.108633 3.730690 2.154338 1.092215 3.395935 2.155697 0.000000 11.086063 9.357274 9.997624 9.784344 10.183681 10.239415 10.631095 10.048766 10.685856 10.903027 11.088186 12.827763 13.404137 13.010071 12.981362 14.390574 12.577814 7.988525 6.336346 7.352922 7.180168 7.971874 6.697759 6.767558 6.452958 7.678667 8.295434 7.805733 5.121164 5.555288 4.392743 4.831362 3.823645 4.298614 4.040020 2.430647 2.791046 1.394552 2.427595 3.883219 0.000000 10.952536 9.136417 10.043619 10.048206 10.229752 10.083152 10.301823 10.091937 10.292607 10.490410 10.518968 12.756910 13.078108 12.927884 12.926915 14.362384 12.778998 7.668583 5.829067 6.940160 7.026602 7.323032 6.631394 6.747439 6.696805 6.998220 7.382260 7.133004 4.377174 4.440302 3.969641 4.017700 2.744924 3.194304 2.437060 2.160603 3.401410 1.093221 3.883195 4.301877 2.150649 0.000000 10.621400 8.987085 9.474059 9.122578 9.701556 9.772419 10.249877 9.453419 10.407002 10.671528 10.894040 12.297060 13.017053 12.529821 12.404465 13.816397 11.895186 7.726323 6.276651 7.244882 6.969970 8.013885 6.312780 6.314204 5.914553 7.631479 8.390728 7.720446 5.306009 5.967756 4.516163 5.025700 4.298059 4.762532 4.795008 2.781488 2.394414 2.394155 1.389806 3.387494 1.388825 3.383605 0.000000 9.255048 7.793725 8.118748 7.589564 8.474551 8.363687 8.916643 7.869162 9.310984 9.693066 9.865444 10.818362 11.690698 11.189138 10.806593 12.269027 10.263102 6.741660 5.695836 6.614721 6.310516 7.573756 5.215828 5.048192 4.693272 6.915473 7.857236 6.900841 5.199178 6.143896 4.526281 4.895371 4.700862 5.105298 5.529604 3.426607 2.173218 3.881171 1.091322 2.507610 3.408337 4.974260 2.150771 0.000000 12.088708 10.353695 10.970740 10.770598 11.100862 11.282998 11.681922 11.110514 11.651266 11.816673 12.059759 13.832033 14.402896 13.955807 14.029463 15.393955 13.574446 8.974603 7.293751 8.244638 8.030680 8.801124 7.724355 7.837874 7.452384 8.655073 9.214953 8.819672 6.027114 6.342151 5.272725 5.797795 4.710050 5.149519 4.749464 3.426699 3.882088 2.174556 3.408784 4.974254 1.091218 2.498455 2.150403 4.295370 0.000000 11.499953 9.944388 10.275994 9.833079 10.462058 10.708381 11.258764 10.314295 11.387561 11.623624 11.946732 13.112540 13.941020 13.310771 13.237444 14.585612 12.575150 8.761072 7.423754 8.276092 7.877992 9.075855 7.327138 7.337615 6.792001 8.806897 9.597781 8.914517 6.539979 7.211796 5.679844 6.329712 5.636844 6.074006 6.110196 4.120306 3.614603 3.615008 2.352410 4.503153 2.351855 4.497907 1.338819 2.591260 2.591685 0.000000 0.5387553 0.0529938 0.0505330 1 -1768.63406552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 9.56D+01 4.17D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 8.36D+00 4.22D-01. 138 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 2.02D-01 7.20D-02. 138 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 1.95D-03 6.16D-03. 138 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 2.44D-05 4.70D-04. 138 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 1.47D-07 3.66D-05. 134 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 8.07D-10 2.67D-06. 45 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 3.73D-12 2.08D-07. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 1.70D-14 1.32D-08. 2 vectors produced by pass 9 Test12= 3.76D-14 1.00D-09 XBig12= 8.55D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 1012 with 141 vectors. Isotropic polarizability for W= 0.000000 261.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT12551.900S Tue Jun 9 20:28:51 2026 -24.84682 -24.83017 -19.26682 -10.38811 -10.36536 -10.35218 -10.34351 -10.33771 -10.32411 -10.32256 -10.32181 -10.32172 -10.31962 -10.31511 -10.31319 -10.31264 -10.31247 -10.31223 -10.30348 -10.30098 -10.30093 -8.38410 -6.34030 -6.34030 -6.33446 -1.43411 -1.32789 -1.32782 -1.31757 -1.30144 -1.28121 -1.14054 -1.05609 -1.02359 -0.96595 -0.91112 -0.87278 -0.85406 -0.82820 -0.78709 -0.78632 -0.78623 -0.76330 -0.76059 -0.75196 -0.72819 -0.71996 -0.71875 -0.71872 -0.68598 -0.64332 -0.64095 -0.62914 -0.62464 -0.61597 -0.60262 -0.60255 -0.60157 -0.59119 -0.58450 -0.58033 -0.56723 -0.56459 -0.56146 -0.55878 -0.54554 -0.54000 -0.53905 -0.53679 -0.53301 -0.53290 -0.52984 -0.52131 -0.51911 -0.51457 -0.50897 -0.50867 -0.49537 -0.49253 -0.47081 -0.46180 -0.45959 -0.45401 -0.45171 -0.44369 -0.43339 -0.43296 -0.43258 -0.43239 -0.41248 -0.40065 -0.39763 -0.38701 -0.38562 -0.37126 -0.35022 -0.34636 -0.32303 0.03622 0.04631 0.05789 0.13410 0.14372 0.14745 0.14871 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1.03729 1.05589 1.06120 1.06700 1.07919 1.10340 1.12325 1.14559 1.15234 1.16053 1.16818 1.19837 1.20547 1.20964 1.21647 1.22152 1.22993 1.23282 1.24051 1.24596 1.25315 1.27375 1.27693 1.29380 1.30625 1.31403 1.31512 1.31931 1.33158 1.33830 1.34274 1.35092 1.36145 1.37582 1.38504 1.38908 1.40673 1.42150 1.47607 1.48674 1.49123 1.50677 1.51713 1.52153 1.52437 1.54320 1.56325 1.57347 1.57496 1.58519 1.58795 1.59161 1.59978 1.60162 1.60311 1.60609 1.60885 1.63668 1.64597 1.65842 1.66366 1.67458 1.68313 1.69271 1.70918 1.71238 1.72044 1.72709 1.73348 1.74321 1.74627 1.75815 1.75986 1.76330 1.77106 1.77499 1.79054 1.79562 1.80382 1.80882 1.81057 1.82188 1.82663 1.84189 1.85937 1.86576 1.86993 1.88642 1.89049 1.91615 1.91993 1.92232 1.93015 1.95115 1.95626 1.96610 1.97113 1.98192 1.98414 1.99059 2.00008 2.00982 2.01423 2.01604 2.02346 2.03377 2.03743 2.04451 2.05205 2.06084 2.08158 2.10132 2.11285 2.11863 2.12015 2.12546 2.12924 2.13573 2.14779 2.15008 2.16275 2.16817 2.16874 2.19612 2.20162 2.21641 2.25062 2.25283 2.26864 2.27430 2.28262 2.30487 2.33539 2.34018 2.34267 2.34914 2.35119 2.36952 2.37894 2.38353 2.39630 2.40753 2.41429 2.41609 2.42500 2.43234 2.43466 2.43888 2.45352 2.46316 2.51509 2.52216 2.54017 2.54345 2.54673 2.55565 2.56370 2.56559 2.58451 2.61205 2.62688 2.63248 2.68707 2.70514 2.72042 2.73853 2.74989 2.76172 2.77357 2.79203 2.82501 2.83886 2.86629 2.87430 2.91234 2.92135 2.92774 2.93798 2.94194 2.95342 2.96116 2.96589 2.97430 2.97620 2.99067 2.99889 3.01425 3.03224 3.03456 3.04132 3.06452 3.06703 3.08611 3.08670 3.09437 3.10593 3.11198 3.11476 3.11720 3.12093 3.12448 3.12826 3.12928 3.13830 3.14612 3.15716 3.15997 3.16251 3.17125 3.17649 3.19279 3.20027 3.22582 3.23923 3.26348 3.26548 3.27292 3.27610 3.30586 3.30691 3.32534 3.39040 3.40534 3.45070 3.55024 3.59744 3.61896 3.63650 3.63871 3.65969 3.77530 3.86235 3.97907 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 C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.243312 -0.160150 0.067487 0.058269 0.058490 0.066826 0.058817 0.058824 0.067564 0.058506 0.058244 1.482009 -0.332493 -0.330896 -0.334276 -0.313765 -0.332337 -0.203842 -0.288667 0.062057 0.033851 0.033656 0.056575 0.035331 0.031067 0.061765 0.030926 0.031957 0.314386 0.014010 0.019412 -0.422277 0.303700 0.059787 0.025792 -0.160718 -0.025916 -0.033798 -0.093100 0.034108 -0.096735 0.035127 0.285110 0.045093 0.045753 -0.222219 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.243312 -0.160150 0.184245 0.184466 0.184314 1.482009 -0.332493 -0.330896 -0.334276 -0.313765 -0.332337 -0.203842 -0.288667 0.129564 0.122973 0.124649 0.347809 -0.422277 0.389280 -0.160718 0.008192 0.001330 -0.048007 -0.050982 0.285110 -0.222219 0.00000 278.596 5.281 225.188 -7.549 -27.259 279.434 244.087 -1.176 195.722 -1.981 -10.536 236.196 -3.6121 -2.5581 0.0006 0.0013 0.0016 0.7688 6.6572 13.2493 20.0973 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2722 11.5970 20.0009 27.8889 38.5297 42.7352 56.3905 92.0080 101.0976 137.5943 163.1760 170.7753 201.9402 224.2151 272.0954 290.5058 303.0039 329.1111 339.0144 343.5880 359.9033 397.5707 405.7818 411.4325 430.4672 434.0330 445.0756 451.0570 457.0469 466.2663 518.7240 548.6318 548.8603 559.6071 564.5220 573.3790 575.4921 584.4675 603.2239 620.7610 649.0607 659.3507 720.0167 731.6842 774.4011 814.4312 827.7763 833.7784 843.9547 850.2849 857.2156 869.9290 872.8041 893.6729 893.9265 915.2462 930.1276 961.6307 963.8778 969.6628 976.3790 978.9175 999.3300 1009.2512 1009.4198 1012.6781 1028.7073 1055.0483 1076.1893 1078.0799 1089.2734 1090.2256 1108.8526 1115.9356 1130.0771 1131.0885 1141.8774 1144.1202 1148.2853 1154.3818 1165.8119 1167.8547 1174.7820 1185.0457 1187.7066 1199.7030 1216.2964 1218.0111 1224.7004 1239.5835 1263.9234 1288.0003 1294.4383 1301.3629 1317.9153 1349.9149 1352.8416 1407.0718 1449.4572 1462.2949 1465.8075 1473.4671 1476.7267 1476.9902 1479.0771 1479.9537 1492.9006 1540.7963 1566.1693 1577.1050 1683.0329 1705.3819 2997.0087 3019.9208 3051.7188 3061.5792 3063.5000 3071.5842 3097.4230 3098.7378 3103.6632 3105.2456 3143.2871 3146.6739 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