Gaussian 16 GINC-EXP-3-22 TVU3 Template file ES64L-G16RevC.01 27-Feb-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=methanol) 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=DualBCP_Min_Methanol.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=methanol) nosym 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=3,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=3/2 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=3,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=3/2 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 5 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00097 0.00174 0.00227 0.00592 0.01214 0.01279 0.01381 0.01510 0.01646 0.01834 0.01848 0.01858 0.01944 0.02099 0.02129 0.02212 0.02324 0.02374 0.02522 0.02549 0.02564 0.02624 0.02649 0.02731 0.02792 0.03051 0.03193 0.03252 0.03265 0.03270 0.03283 0.03315 0.03321 0.03491 0.03561 0.03564 0.04382 0.04390 0.04601 0.04619 0.04698 0.04702 0.04740 0.04744 0.04830 0.04832 0.04883 0.05977 0.06375 0.07930 0.08685 0.08809 0.10269 0.10281 0.10363 0.10388 0.10760 0.10905 0.11425 0.11547 0.12123 0.12280 0.13231 0.13352 0.13618 0.13767 0.14408 0.14680 0.14951 0.15349 0.15428 0.16566 0.16716 0.17258 0.17874 0.18510 0.18902 0.19295 0.19521 0.19775 0.20102 0.20508 0.20582 0.21996 0.22579 0.23553 0.24173 0.24262 0.24567 0.27131 0.27740 0.27841 0.28941 0.30005 0.31521 0.31988 0.32075 0.32158 0.32411 0.32501 0.32865 0.32982 0.33595 0.33855 0.33910 0.34073 0.34157 0.34211 0.34302 0.34575 0.34779 0.34949 0.35039 0.35089 0.35119 0.35323 0.36369 0.36632 0.36779 0.36820 0.39048 0.40074 0.40254 0.40682 0.40881 0.43428 0.44509 0.46648 0.49631 0.49848 0.53796 1 2 0.00000638 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 3.45984 2.90258 2.89897 2.90240 3.42801 2.94444 2.94733 2.94464 2.80570 2.07463 2.07524 2.07531 2.07542 2.07533 2.07465 3.05635 3.05979 3.05391 3.04576 3.05657 2.93295 2.93114 2.93124 2.92839 2.93214 2.93178 2.82994 2.08093 2.08090 2.07979 2.08123 2.08109 2.07947 2.09370 2.09195 2.65915 2.64744 2.08190 2.09144 2.86657 2.64423 2.64130 2.63237 2.06399 2.63532 2.06589 2.62636 2.06230 2.62449 2.06210 2.52996 1.56090 1.55880 2.18506 1.56112 2.20944 2.18642 1.53080 1.53077 2.21475 1.53089 2.21320 2.21487 2.03325 2.03328 2.03467 2.03599 1.96586 2.03341 2.03339 2.03569 2.03576 1.96508 2.03311 2.03303 2.03623 2.03476 1.96590 1.61590 1.59169 1.63559 1.61420 1.57342 1.56405 1.52663 1.52736 1.57401 1.52855 1.56414 1.52665 2.21908 2.21858 2.21987 1.52344 1.52338 1.52442 1.52459 1.52468 2.21386 1.52392 2.21639 2.22589 1.29662 2.03374 2.03387 2.03624 2.03622 1.94874 1.29612 2.03400 2.03487 2.03553 2.03451 1.94978 1.29619 2.03381 2.03455 2.03560 2.03452 1.95003 1.92266 1.90612 1.89804 1.87307 1.92571 1.93824 1.99395 1.85190 1.93918 1.97788 1.86755 1.90957 1.91348 2.09799 2.11140 2.07354 2.11158 2.08008 2.09146 2.11240 2.09116 2.07962 2.07225 2.12168 2.08926 2.07118 2.12172 2.09024 2.12536 2.07869 2.07912 3.12819 3.14171 3.14254 3.23010 3.22728 3.15237 3.13928 3.16415 3.14928 3.14186 -1.16648 2.72898 -2.72771 1.16775 1.21174 -1.17599 -2.72767 1.16877 -1.16877 2.72766 1.19447 -1.19228 -1.16810 2.72777 -2.72912 1.16676 1.17465 -1.21266 2.59734 1.02298 -2.11889 -0.55195 -1.58155 3.12727 -0.01459 1.55235 0.52487 -1.04950 2.09183 -2.62442 1.18007 -2.71015 2.71250 -1.17772 -1.19411 1.19885 2.71155 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3.05657 2.93295 2.93114 2.93124 2.92839 2.93214 2.93178 2.82994 2.08093 2.08090 2.07979 2.08123 2.08109 2.07947 2.09370 2.09195 2.65915 2.64744 2.08190 2.09144 2.86657 2.64423 2.64130 2.63237 2.06399 2.63532 2.06589 2.62636 2.06230 2.62449 2.06210 2.52996 1.56090 1.55880 2.18506 1.56112 2.20944 2.18642 1.53080 1.53077 2.21475 1.53089 2.21320 2.21487 2.03325 2.03328 2.03467 2.03599 1.96586 2.03341 2.03339 2.03569 2.03576 1.96508 2.03311 2.03303 2.03623 2.03476 1.96590 1.61590 1.59169 1.63559 1.61420 1.57342 1.56405 1.52663 1.52736 1.57401 1.52855 1.56414 1.52665 2.21907 2.21858 2.21987 1.52344 1.52338 1.52442 1.52459 1.52468 2.21386 1.52392 2.21639 2.22589 1.29662 2.03374 2.03387 2.03624 2.03622 1.94874 1.29612 2.03400 2.03487 2.03553 2.03451 1.94978 1.29619 2.03381 2.03455 2.03560 2.03452 1.95003 1.92266 1.90612 1.89804 1.87307 1.92571 1.93824 1.99395 1.85190 1.93918 1.97788 1.86755 1.90957 1.91348 2.09799 2.11140 2.07354 2.11158 2.08008 2.09146 2.11240 2.09116 2.07962 2.07225 2.12168 2.08926 2.07118 2.12172 2.09024 2.12536 2.07869 2.07912 3.12819 3.14171 3.14254 3.23010 3.22728 3.15237 3.13928 3.16415 3.14928 3.14186 -1.16648 2.72898 -2.72771 1.16775 1.21174 -1.17599 -2.72767 1.16877 -1.16877 2.72766 1.19447 -1.19228 -1.16810 2.72777 -2.72912 1.16676 1.17464 -1.21266 2.59734 1.02297 -2.11889 -0.55195 -1.58156 3.12727 -0.01460 1.55234 0.52487 -1.04950 2.09183 -2.62442 1.18007 -2.71015 2.71250 -1.17772 -1.19411 1.19885 2.71155 -1.17900 1.17924 -2.71131 -1.19634 1.19630 1.17743 -2.71230 2.70977 -1.17996 -1.19905 1.19440 -1.04480 1.04813 -3.13930 -3.13838 -1.04545 1.05031 1.05091 -3.13935 -1.04359 3.14076 1.17942 -1.18111 0.76335 -1.19800 2.72467 -0.76321 -2.72456 1.19810 -3.14003 1.18284 -1.18095 -0.76226 -2.72257 1.19682 0.76321 -1.19710 2.72229 3.14086 1.18041 -1.18317 0.76223 -1.19822 2.72139 -0.76331 -2.72375 1.19585 -0.76297 1.19532 -2.72141 0.76298 2.72127 -1.19546 -3.13470 -1.17641 1.19005 0.76370 2.72215 -1.19583 -0.76306 1.19539 -2.72258 3.13358 -1.19116 1.17406 -0.76365 1.19459 -2.72284 0.76300 2.72125 -1.19619 -3.14048 -1.18223 1.18352 -0.99954 1.05351 -3.11200 -3.08493 -1.03189 1.08579 1.09838 -3.13177 -1.01408 -2.97138 1.20122 -0.87348 -2.90460 -0.88075 1.28282 0.54641 -2.61952 -1.51621 1.60105 2.72393 -0.44199 3.11415 -0.03998 -0.00363 3.12542 -3.10609 0.03805 0.01150 -3.12755 -0.00527 3.13668 -3.13425 0.00771 -0.01018 -3.14117 3.12888 -0.00211 0.00668 -3.14078 -3.13526 0.00047 0.00094 -3.13479 3.13213 -0.00360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000029 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.419492e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 1.8309 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 1.6117 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 89.4329 89.3128 125.195 89.4454 126.5914 125.2729 87.7084 87.7069 126.8956 87.7134 126.807 126.9029 116.4967 116.4985 116.578 116.6537 112.6355 116.5057 116.5048 116.6364 116.6405 112.5907 116.4887 116.4842 116.6674 116.5833 112.6378 92.5844 91.1972 93.7124 92.4866 90.1502 89.6136 87.4697 87.5111 90.1841 87.5792 89.6188 87.4705 127.1437 127.1156 127.189 87.2864 87.283 87.3428 87.3527 87.3579 126.8451 87.3141 126.9899 127.534 74.2907 116.5244 116.5319 116.668 116.6668 111.6545 74.2621 116.5398 116.5895 116.627 116.5689 111.7142 74.266 116.5285 116.5711 116.6316 116.5696 111.7287 110.1601 109.2127 108.7498 107.3192 110.3351 111.0529 114.2449 106.106 111.1066 113.3241 107.0028 109.4102 109.6344 120.2062 120.9745 118.805 120.9847 119.1797 119.8317 121.0316 119.8147 119.1535 118.7309 121.5635 119.7056 118.6697 121.5655 119.762 121.7741 119.1002 119.1249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 179.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0066 180.0541 185.071 184.9096 180.6176 179.8676 181.2927 180.4407 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 -66.8341 156.3591 -156.2863 66.9069 69.4277 -67.3791 -156.2839 66.9654 -66.9657 156.2836 68.4381 -68.3126 -66.9274 156.2899 -156.3669 66.8505 67.3022 -69.4805 148.8166 58.6122 -121.4032 -31.6241 -90.6163 179.1793 -0.8362 88.9429 30.0727 -60.1317 119.8529 -150.368 67.6132 -155.2802 155.4148 -67.4786 -68.4175 68.6891 155.3602 -67.5516 67.5653 -155.3465 -68.5451 68.5432 67.462 -155.4033 155.2583 -67.6069 -68.7005 68.4342 -59.8625 60.0536 -179.8686 -179.8156 -59.8996 60.1782 60.2128 -179.8712 -59.7934 179.9525 67.5756 -67.6725 43.7369 -68.6401 156.1118 -43.729 -156.106 68.646 -179.9106 67.7719 -67.6635 -43.6746 -155.992 68.5726 43.7286 -68.5888 155.9758 179.958 67.6328 -67.7905 43.6724 -68.6529 155.9239 -43.7344 -156.0596 68.5171 -43.7152 68.4865 -155.9254 43.7156 155.9173 -68.4946 -179.6052 -67.4035 68.1847 43.7567 155.9675 -68.5157 -43.7199 68.4909 -155.9923 179.5411 -68.2482 67.2686 -43.7542 68.4451 -156.0075 43.7169 155.9162 -68.5364 -179.9362 -67.7369 67.8105 -57.2691 60.3616 -178.3041 -176.7536 -59.123 62.2113 62.9325 -179.4369 -58.1025 -170.2474 68.8251 -50.0462 -166.4213 -50.4634 73.5001 31.3068 -150.0874 -86.8726 91.7332 156.0698 -25.3244 178.4276 -2.2908 -0.2082 179.0734 -177.966 2.1798 0.6589 -179.1952 -0.3021 179.7184 -179.579 0.4415 -0.5833 -179.9759 179.2718 -0.1208 0.3829 -179.9532 -179.6373 0.0267 0.0538 -179.6101 179.4576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.24741919999974 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6.296516 6.313530 8.942968 9.006185 9.000725 9.307128 10.541882 9.307604 3.894926 2.147976 3.018813 3.567088 3.095382 3.619978 4.153137 4.123453 3.067401 3.146280 3.642864 1.107939 0.000000 7.121881 5.318234 6.149274 6.269048 6.276065 6.462168 6.848812 6.597510 6.466029 6.606802 6.851391 8.917787 9.296266 8.981674 9.276833 10.515971 8.967320 3.874800 2.135223 3.023010 3.092825 3.594598 3.018816 3.585739 3.086790 3.613538 4.139185 4.133457 1.107013 1.784167 0.000000 7.265738 5.476136 6.639035 6.757395 7.058770 6.249623 6.340906 6.351089 6.627836 7.047918 6.736458 9.059410 9.270603 9.445898 9.091503 10.662638 9.272174 4.051028 2.361659 3.860831 4.399471 4.385239 3.175814 3.151661 3.763799 3.152436 3.727181 3.124979 1.407161 2.071522 2.079605 0.000000 8.647519 6.851098 7.956269 8.020927 8.328142 7.630751 7.721933 7.678203 8.006425 8.379552 8.115890 10.443258 10.670119 10.802205 10.466784 12.046989 10.603526 5.410451 3.644661 5.053173 5.455596 5.516950 4.441472 4.385438 4.848534 4.529567 5.004548 4.479822 2.358360 2.712422 2.582463 1.400967 0.000000 9.122273 7.378934 8.557333 8.594490 9.032372 7.978083 7.952571 7.980347 8.527045 9.002176 8.536854 10.884738 11.061379 11.377564 10.756912 12.469620 11.082225 6.002288 4.369023 5.861396 6.356855 6.322926 5.038176 4.762312 5.545547 4.987591 5.458303 4.703440 3.259648 3.586945 3.628077 2.008178 1.101693 0.000000 9.145753 7.326438 8.466203 8.640635 8.737118 8.231503 8.295338 8.397207 8.346992 8.614474 8.416132 10.954169 11.079116 11.200289 11.081870 12.563848 11.206429 5.855967 4.016514 5.270833 5.688324 5.536681 5.089233 5.196824 5.506260 4.888561 5.146068 4.984221 2.584071 2.473717 2.803417 2.074673 1.106740 1.775299 0.000000 9.156977 7.384829 8.262260 8.164435 8.582858 8.191545 8.450340 8.089776 8.678518 9.010128 8.952112 10.934987 11.361927 11.245634 10.995904 12.526042 10.878249 5.973127 4.263755 5.536795 5.655615 6.158853 4.747857 4.720887 4.821926 5.434226 6.059971 5.457120 3.037209 3.603738 2.680207 2.438564 1.516922 2.150707 2.157351 0.000000 8.619408 6.943350 7.647674 7.382854 8.029416 7.633893 8.002465 7.369190 8.366227 8.759722 8.746714 10.336101 10.934782 10.712898 10.338868 11.889378 10.105556 5.654214 4.215702 5.425510 5.412782 6.245751 4.225242 4.085282 4.103410 5.410038 6.231401 5.379649 3.382810 4.250272 2.914247 2.857085 2.528792 3.016234 3.402332 1.399266 0.000000 10.397255 8.612289 9.429348 9.336155 9.653055 9.505694 9.793171 9.419883 9.868758 10.110405 10.167423 12.180676 12.614502 12.394682 12.315697 13.772870 12.094017 7.181451 5.417824 6.552278 6.560525 7.083963 6.000037 6.067020 5.964143 6.663017 7.194193 6.768280 4.075627 4.404638 3.542336 3.681475 2.537129 3.059997 2.658358 1.397714 2.407540 0.000000 9.419070 7.829359 8.317489 7.920083 8.639685 8.510857 8.990714 8.137455 9.298068 9.646105 9.785186 11.071118 11.818106 11.399363 11.103208 12.579306 10.658359 6.631471 5.330007 6.353251 6.131752 7.223129 5.148927 5.048300 4.764297 6.606486 7.463359 6.624019 4.578345 5.426344 3.892260 4.228625 3.816627 4.268371 4.565918 2.430074 1.392990 2.790022 0.000000 7.707886 6.079595 6.811908 6.521687 7.296549 6.649747 7.002974 6.342413 7.538082 8.021422 7.902783 9.400847 10.008206 9.876060 9.323918 10.943093 9.182455 4.864784 3.631090 4.892776 4.972568 5.790295 3.386544 3.082791 3.364018 4.670610 5.589749 4.539624 3.136351 4.149644 2.905888 2.535314 2.718914 3.108236 3.730763 2.154327 1.092216 3.395919 2.155702 0.000000 11.086554 9.357613 9.998136 9.785123 10.184048 10.240021 10.631641 10.049639 10.685997 10.903021 11.088261 12.828346 13.404331 13.010605 12.981866 14.391199 12.578686 7.988724 6.336291 7.352772 7.180094 7.971455 6.698220 6.768225 6.453565 7.678632 8.295132 7.805833 5.120804 5.554533 4.392379 4.831285 3.823655 4.298790 4.039974 2.430643 2.791038 1.394551 2.427585 3.883212 0.000000 10.952432 9.136235 10.043605 10.048437 10.229663 10.083135 10.301722 10.092157 10.292211 10.489921 10.518475 12.756833 13.077637 12.927686 12.926836 14.362295 12.779200 7.668348 5.828729 6.939714 7.026299 7.322320 6.631466 6.747649 6.697056 6.997763 7.381527 7.132637 4.376697 4.439384 3.969327 4.017557 2.744955 3.194681 2.436927 2.160598 3.401404 1.093223 3.883183 4.301861 2.150648 0.000000 10.622344 8.987833 9.474974 9.123746 9.702305 9.773468 10.250878 9.454723 10.407591 10.671963 10.894585 12.298128 13.017740 12.530906 12.405384 13.817537 11.896543 7.726880 6.276860 7.245042 6.970165 8.013810 6.313529 6.315168 5.915420 7.631791 8.390806 7.720890 5.305816 5.967235 4.515883 5.025695 4.298062 4.762562 4.795015 2.781494 2.394417 2.394155 1.389809 3.387505 1.388822 3.383605 0.000000 9.256687 7.795133 8.120297 7.591305 8.475929 8.365393 8.918312 7.871070 9.312311 9.694256 9.866755 10.820146 11.692111 11.191036 10.808109 12.270896 10.265167 6.742816 5.696513 6.615462 6.311236 7.574340 5.217039 5.049586 4.694546 6.916360 7.857963 6.901814 5.199315 6.143832 4.526242 4.895479 4.700841 5.105085 5.529666 3.426606 2.173218 3.881157 1.091321 2.507634 3.408319 4.974248 2.150758 0.000000 12.089072 10.353902 10.971140 10.771308 11.101097 11.283503 11.682358 11.111327 11.651233 11.816468 12.059646 13.832493 14.402953 13.956188 14.029878 15.394461 13.575212 8.974671 7.293577 8.244325 8.030456 8.800495 7.724734 7.838488 7.452928 8.654898 9.214469 8.819661 6.026666 6.341258 5.272299 5.797691 4.710072 5.149774 4.749403 3.426699 3.882080 2.174563 3.408769 4.974246 1.091217 2.498464 2.150389 4.295343 0.000000 11.501065 9.945249 10.277057 9.834438 10.462916 10.709613 11.259947 10.315828 11.388253 11.624128 11.947379 13.113825 13.941911 13.312091 13.238565 14.587008 12.576751 8.761691 7.423962 8.276247 7.878169 9.075750 7.327944 7.338675 6.792926 8.807248 9.597880 8.915031 6.539752 7.211226 5.679508 6.329685 5.636829 6.074020 6.110185 4.120293 3.614587 3.614994 2.352400 4.503148 2.351842 4.497894 1.338800 2.591233 2.591664 0.000000 0.5389014 0.0529873 0.0505287 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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 4.00D-05. 135 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 5.52D-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= 3.60D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000 244.097 -1.173 195.743 -1.977 -10.577 236.184 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 0.000010076 0.000030908 -0.000039454 -0.000004896 -0.000012979 0.000023160 0.000018723 -0.000014966 0.000004371 -0.000000485 0.000006311 -0.000002513 -0.000002354 0.000003489 -0.000005182 -0.000001530 0.000014497 0.000021632 0.000000605 -0.000002090 -0.000005874 0.000005376 -0.000002010 -0.000004803 -0.000019612 -0.000013448 -0.000000278 0.000005609 0.000003291 -0.000003147 0.000003544 0.000005061 0.000000667 0.000026742 0.000112853 -0.000146279 -0.000024557 -0.000023413 0.000031231 -0.000003482 -0.000041563 0.000019407 -0.000006044 -0.000002386 0.000046428 -0.000004089 -0.000024718 0.000036953 0.000018169 -0.000025700 0.000035662 0.000002843 0.000007405 -0.000000670 0.000007604 -0.000009466 -0.000003379 -0.000002990 -0.000003605 -0.000005140 -0.000001455 0.000004637 0.000004494 0.000000340 0.000003886 0.000004076 0.000007465 -0.000004520 -0.000004537 0.000002732 -0.000003215 0.000009754 -0.000002861 0.000002318 0.000001594 -0.000010807 -0.000010109 -0.000011437 0.000000776 -0.000001163 0.000003391 -0.000003529 0.000003956 0.000017706 -0.000010780 -0.000048394 -0.000013914 0.000007754 0.000003812 0.000002783 -0.000006524 0.000002860 0.000002221 -0.000000678 0.000021393 0.000023454 -0.000009962 0.000015398 -0.000038409 0.000002739 0.000003120 -0.000006906 0.000005914 0.000002941 0.000011414 -0.000004021 0.000000581 0.000008551 -0.000012644 0.000000593 0.000002812 -0.000015870 0.000006066 -0.000019555 0.000023345 -0.000001160 0.000007130 0.000009570 -0.000004112 0.000001634 0.000014686 0.000000755 -0.000007026 0.000000594 -0.000002809 0.000002295 -0.000059673 -0.000000813 0.000006526 -0.000003915 -0.000002730 0.000003751 -0.000007567 0.000000051 -0.000006526 0.000045119 -0.000000808 -0.000008068 0.000146279 0.000021851 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 3 -1768.63402744 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT13804S 2026-02-27T19:38:02.000 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 -0.243273 -0.160148 0.184220 0.184446 0.184296 1.482061 -0.332490 -0.330891 -0.334265 -0.313811 -0.332325 -0.203863 -0.288610 0.129509 0.122949 0.124704 0.347778 -0.422224 0.389197 -0.160627 0.008158 0.001235 -0.047981 -0.050956 0.285146 -0.222235 -0.00000 -24.84678 -24.83016 -19.26682 -10.38811 -10.36537 -10.35220 -10.34354 -10.33774 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1.22156 1.22995 1.23286 1.24055 1.24599 1.25316 1.27374 1.27692 1.29377 1.30624 1.31402 1.31509 1.31932 1.33157 1.33828 1.34272 1.35088 1.36145 1.37582 1.38502 1.38908 1.40672 1.42149 1.47604 1.48674 1.49123 1.50679 1.51712 1.52154 1.52434 1.54319 1.56325 1.57347 1.57495 1.58517 1.58792 1.59160 1.59976 1.60159 1.60309 1.60609 1.60882 1.63664 1.64594 1.65839 1.66363 1.67457 1.68310 1.69270 1.70917 1.71235 1.72040 1.72707 1.73345 1.74319 1.74626 1.75812 1.75984 1.76326 1.77104 1.77496 1.79052 1.79562 1.80380 1.80881 1.81056 1.82187 1.82661 1.84188 1.85934 1.86574 1.86992 1.88641 1.89047 1.91610 1.91990 1.92229 1.93015 1.95113 1.95623 1.96606 1.97110 1.98189 1.98411 1.99058 2.00005 2.00980 2.01424 2.01602 2.02346 2.03376 2.03742 2.04447 2.05203 2.06081 2.08156 2.10129 2.11282 2.11860 2.12013 2.12545 2.12923 2.13571 2.14775 2.15005 2.16273 2.16815 2.16871 2.19611 2.20158 2.21640 2.25061 2.25283 2.26860 2.27427 2.28258 2.30486 2.33535 2.34016 2.34265 2.34911 2.35115 2.36949 2.37891 2.38350 2.39627 2.40750 2.41426 2.41609 2.42500 2.43233 2.43464 2.43887 2.45349 2.46314 2.51508 2.52215 2.54014 2.54342 2.54670 2.55562 2.56366 2.56555 2.58448 2.61204 2.62684 2.63245 2.68706 2.70514 2.72042 2.73851 2.74986 2.76170 2.77353 2.79201 2.82499 2.83883 2.86626 2.87427 2.91230 2.92133 2.92770 2.93794 2.94191 2.95341 2.96113 2.96585 2.97426 2.97616 2.99063 2.99888 3.01421 3.03223 3.03453 3.04129 3.06455 3.06704 3.08614 3.08673 3.09440 3.10591 3.11202 3.11475 3.11723 3.12095 3.12450 3.12828 3.12931 3.13829 3.14615 3.15719 3.16000 3.16252 3.17121 3.17647 3.19278 3.20025 3.22581 3.23923 3.26352 3.26551 3.27292 3.27615 3.30591 3.30696 3.32539 3.39047 3.40537 3.45072 3.55026 3.59746 3.61896 3.63655 3.63876 3.65971 3.77539 3.86241 3.97910 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 -0.243287 -0.160158 0.067494 0.058232 0.058455 0.066823 0.058784 0.058788 0.067568 0.058469 0.058210 1.482028 -0.332468 -0.330871 -0.334250 -0.313692 -0.332315 -0.203850 -0.288644 0.062034 0.033826 0.033624 0.056602 0.035336 0.031032 0.061807 0.030890 0.031994 0.314414 0.013939 0.019406 -0.422187 0.303739 0.059771 0.025688 -0.160729 -0.025840 -0.033754 -0.093056 0.034089 -0.096687 0.035031 0.285146 0.045039 0.045694 -0.222164 -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 -0.243287 -0.160158 0.184182 0.184395 0.184247 1.482028 -0.332468 -0.330871 -0.334250 -0.313692 -0.332315 -0.203850 -0.288644 0.129484 0.122970 0.124690 0.347759 -0.422187 0.389198 -0.160729 0.008249 0.001277 -0.048018 -0.050993 0.285146 -0.222164 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 244.089 -1.178 195.716 -1.981 -10.520 236.202 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6883 -2.4840 5.2298 5.8305 -169.0989 -167.3987 -174.4797 -11.9104 16.3219 12.8535 1.2269 2.9271 -4.1540 -11.9104 16.3219 12.8535 109.7344 319.1414 458.7358 28.5136 156.0288 38.4852 -24.9220 -32.4770 151.7038 4.0420 -5148.2977 -8259.1287 -11230.2949 -2613.2086 2928.6700 -2503.1658 4019.9289 2777.8691 4057.0347 -2399.3088 -2820.7419 -3167.3505 1591.1503 1046.4393 -929.3542 0 -1768.6340274 4.653E-9 9.534E-7 0.9121701,2.1762116,-3.0883817,-8.8550655,12.1349214,9.5562839 C01 [X(C18H20F6O1S1)] 0.2707902 -0.9772741 2.0575513 0.|0.|0.|0.|0.|0. 0.000001346 0.000000384 0.000000878 0.000000779 0.000000205 0.000000631 0.000000853 0.000000331 0.000000440 0.000001018 0.000000366 0.000000027 0.000000681 0.000000277 0.000000573 0.000001245 0.000000421 0.000000666 0.000001288 0.000000468 0.000000915 0.000001408 0.000000502 0.000000244 0.000000762 0.000000254 0.000001276 0.000000554 0.000000175 0.000001371 0.000000816 0.000000287 0.000001546 0.000001616 0.000000647 0.000001102 0.000001778 0.000000612 0.000001745 0.000001476 0.000000499 0.000001333 0.000002206 0.000000774 0.000000994 0.000002337 0.000000838 0.000001318 0.000001985 0.000000646 0.000000591 0.000000219 0.000000058 0.000000468 -0.000000354 -0.000000140 0.000000186 -0.000000330 -0.000000124 0.000000471 -0.000000403 -0.000000150 0.000000198 -0.000000508 -0.000000195 0.000000859 0.000000108 0.000000041 -0.000000140 0.000000349 0.000000132 -0.000000274 0.000000059 0.000000027 -0.000000434 -0.000000009 -0.000000001 0.000000641 -0.000000161 -0.000000074 0.000001061 0.000000211 0.000000069 0.000000560 -0.000000825 -0.000000211 0.000000032 -0.000001111 -0.000000421 0.000000322 -0.000001014 -0.000000356 -0.000000314 -0.000000719 -0.000000291 -0.000000227 -0.000001145 -0.000000439 -0.000000375 -0.000000986 -0.000000333 -0.000000508 -0.000001430 -0.000000508 -0.000000231 -0.000001142 -0.000000368 -0.000001198 -0.000000752 -0.000000269 -0.000001315 -0.000001716 -0.000000558 -0.000001255 -0.000000837 -0.000000307 -0.000001767 -0.000000438 -0.000000154 -0.000001064 -0.000001820 -0.000000607 -0.000001728 -0.000001929 -0.000000711 -0.000000947 -0.000001434 -0.000000426 -0.000002158 -0.000000558 -0.000000167 -0.000002051 -0.000002125 -0.000000732 -0.000001944 -0.000001351 -0.000000471 -0.000002517 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:1.328,1.5435,-3.2001;1.0404,.5377,-1.6974;.1135,1.6536,-2.2661;-.8513,1.3287,-2.6769;.0323,2.5754,-1.6747;1.2025,.0151,-3.158;2.1133,-.5577,-3.3777;.3089,-.4164,-3.6286;2.2457,1.4871,-1.9698;2.3032,2.3982,-1.3594;3.2246,1.0103,-2.1106;1.6109,2.5651,-4.6721;3.2177,2.4955,-4.5014;1.5708,3.9176,-3.7828;1.6729,1.2956,-5.6702;1.8599,3.5026,-5.9593;.0266,2.705,-4.966;.8073,-.2805,-.4806;.5119,-1.3108,1.0552;.641,.2313,.9751;-.2675,.8152,1.1904;1.5316,.6777,1.4443;-.3888,-1.2289,-.2055;-.451,-2.135,-.8271;-1.3745,-.7547,-.0768;1.7262,-1.3906,.093;2.6979,-1.0651,.4963;1.8206,-2.3094,-.5053;.2675,-2.1288,2.2856;1.058,-1.9339,3.037;-.6976,-1.8284,2.737;.2568,-3.49,1.929;-.1746,-4.3485,2.9487;.0996,-5.3661,2.6279;.3675,-4.1497,3.8929;-1.6698,-4.2835,3.196;-2.5461,-4.0015,2.1422;-2.2004,-4.5308,4.4652;-3.924,-3.9699,2.3442;-2.1373,-3.7923,1.1512;-3.5774,-4.5128,4.6848;-1.5302,-4.7399,5.3032;-4.4188,-4.231,3.6164;-4.6157,-3.7465,1.5302;-4.001,-4.7042,5.6721;-5.742,-4.2035,3.8187; Gaussian 16 GINC-EXP-3-22 TVU3 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:1.328,1.5435,-3.2001;1.0404,.5377,-1.6974;.1135,1.6536,-2.2661;-.8513,1.3287,-2.6769;.0323,2.5754,-1.6747;1.2025,.0151,-3.158;2.1133,-.5577,-3.3777;.3089,-.4164,-3.6286;2.2457,1.4871,-1.9698;2.3032,2.3982,-1.3594;3.2246,1.0103,-2.1106;1.6109,2.5651,-4.6721;3.2177,2.4955,-4.5014;1.5708,3.9176,-3.7828;1.6729,1.2956,-5.6702;1.8599,3.5026,-5.9593;.0266,2.705,-4.966;.8073,-.2805,-.4806;.5119,-1.3109,1.0552;.641,.2313,.9751;-.2675,.8152,1.1904;1.5316,.6777,1.4443;-.3888,-1.2289,-.2055;-.451,-2.135,-.8271;-1.3745,-.7547,-.0768;1.7263,-1.3906,.093;2.6979,-1.0651,.4963;1.8206,-2.3094,-.5053;.2675,-2.1288,2.2856;1.058,-1.9339,3.037;-.6976,-1.8284,2.737;.2568,-3.49,1.929;-.1746,-4.3485,2.9487;.0996,-5.3661,2.6279;.3675,-4.1497,3.8929;-1.6698,-4.2835,3.196;-2.5461,-4.0015,2.1422;-2.2004,-4.5308,4.4652;-3.924,-3.9699,2.3442;-2.1373,-3.7923,1.1512;-3.5774,-4.5128,4.6848;-1.5302,-4.7399,5.3032;-4.4188,-4.231,3.6164;-4.6157,-3.7465,1.5302;-4.001,-4.7042,5.6721;-5.742,-4.2035,3.8187; 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 1.8309 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 1.6117 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 89.4329 89.3128 125.195 89.4454 126.5914 125.2729 87.7084 87.7069 126.8956 87.7134 126.807 126.9029 116.4967 116.4985 116.578 116.6537 112.6355 116.5057 116.5048 116.6364 116.6405 112.5907 116.4887 116.4842 116.6674 116.5833 112.6378 92.5844 91.1972 93.7124 92.4866 90.1502 89.6136 87.4697 87.5111 90.1841 87.5792 89.6188 87.4705 127.1437 127.1156 127.189 87.2864 87.283 87.3428 87.3527 87.3579 126.8451 87.3141 126.9899 127.534 74.2907 116.5244 116.5319 116.668 116.6668 111.6545 74.2621 116.5398 116.5895 116.627 116.5689 111.7142 74.266 116.5285 116.5711 116.6316 116.5696 111.7287 110.1601 109.2127 108.7498 107.3192 110.3351 111.0529 114.2449 106.106 111.1066 113.3241 107.0028 109.4102 109.6344 120.2062 120.9745 118.805 120.9847 119.1797 119.8317 121.0316 119.8147 119.1535 118.7309 121.5635 119.7056 118.6697 121.5655 119.762 121.7741 119.1002 119.1249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 179.2319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0066 180.0541 185.071 184.9096 180.6176 179.8676 181.2927 180.4407 180.0154 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 -66.8341 156.3591 -156.2863 66.9069 69.4277 -67.3791 -156.2839 66.9654 -66.9657 156.2836 68.4381 -68.3126 -66.9274 156.2899 -156.3669 66.8505 67.3022 -69.4805 148.8166 58.6122 -121.4032 -31.6241 -90.6163 179.1793 -0.8362 88.9429 30.0727 -60.1317 119.8529 -150.368 67.6132 -155.2802 155.4148 -67.4786 -68.4175 68.6891 155.3602 -67.5516 67.5653 -155.3465 -68.5451 68.5432 67.462 -155.4033 155.2583 -67.6069 -68.7005 68.4342 -59.8625 60.0536 -179.8686 -179.8156 -59.8996 60.1782 60.2128 -179.8712 -59.7934 179.9525 67.5756 -67.6725 43.7369 -68.6401 156.1118 -43.729 -156.106 68.646 -179.9106 67.7719 -67.6635 -43.6746 -155.992 68.5726 43.7286 -68.5888 155.9758 179.958 67.6328 -67.7905 43.6724 -68.6529 155.9239 -43.7344 -156.0596 68.5171 -43.7152 68.4865 -155.9254 43.7156 155.9173 -68.4946 -179.6052 -67.4035 68.1847 43.7567 155.9675 -68.5157 -43.7199 68.4909 -155.9923 179.5411 -68.2482 67.2686 -43.7542 68.4451 -156.0075 43.7169 155.9162 -68.5364 -179.9362 -67.7369 67.8105 -57.2691 60.3616 -178.3041 -176.7536 -59.123 62.2113 62.9325 -179.4369 -58.1025 -170.2474 68.8251 -50.0462 -166.4213 -50.4634 73.5001 31.3068 -150.0874 -86.8726 91.7332 156.0698 -25.3244 178.4276 -2.2908 -0.2082 179.0734 -177.966 2.1798 0.6589 -179.1952 -0.3021 179.7184 -179.579 0.4415 -0.5833 -179.9759 179.2718 -0.1208 0.3829 -179.9532 -179.6373 0.0267 0.0538 -179.6101 179.4576 -0.2063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00097 0.00176 0.00237 0.00274 0.01219 0.01229 0.01324 0.01496 0.01572 0.01738 0.01824 0.01850 0.01862 0.01871 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 0.05976 0.06128 0.07382 0.08621 0.08695 0.10272 0.10281 0.10361 0.10436 0.10783 0.10896 0.11418 0.11522 0.12121 0.12278 0.13233 0.13319 0.13622 0.13684 0.14302 0.14627 0.14934 0.15285 0.15493 0.16559 0.16751 0.17618 0.17900 0.18509 0.18902 0.18939 0.19522 0.19779 0.20104 0.20511 0.20575 0.21897 0.22408 0.23513 0.24141 0.24249 0.24452 0.25308 0.27721 0.27774 0.28915 0.30620 0.31648 0.31974 0.32065 0.32068 0.32145 0.32440 0.32725 0.32861 0.33580 0.33839 0.33853 0.34072 0.34151 0.34208 0.34299 0.34567 0.34776 0.34933 0.34975 0.35051 0.35088 0.35323 0.36166 0.36623 0.36769 0.36819 0.39040 0.40140 0.40234 0.40640 0.40701 0.43157 0.44003 0.46474 0.49589 0.49803 0.53727 Angle between quadratic step and forces= 79.84 degrees. 1 2 0.00003449 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 3.45984 2.90258 2.89897 2.90240 3.42801 2.94444 2.94733 2.94464 2.80570 2.07463 2.07524 2.07531 2.07542 2.07533 2.07465 3.05635 3.05979 3.05391 3.04576 3.05657 2.93295 2.93114 2.93124 2.92839 2.93214 2.93178 2.82994 2.08093 2.08090 2.07979 2.08123 2.08109 2.07947 2.09370 2.09195 2.65915 2.64744 2.08190 2.09144 2.86657 2.64423 2.64130 2.63237 2.06399 2.63532 2.06589 2.62636 2.06230 2.62449 2.06210 2.52996 1.56090 1.55880 2.18506 1.56112 2.20944 2.18642 1.53080 1.53077 2.21475 1.53089 2.21320 2.21487 2.03325 2.03328 2.03467 2.03599 1.96586 2.03341 2.03339 2.03569 2.03576 1.96508 2.03311 2.03303 2.03623 2.03476 1.96590 1.61590 1.59169 1.63559 1.61420 1.57342 1.56405 1.52663 1.52736 1.57401 1.52855 1.56414 1.52665 2.21908 2.21858 2.21987 1.52344 1.52338 1.52442 1.52459 1.52468 2.21386 1.52392 2.21639 2.22589 1.29662 2.03374 2.03387 2.03624 2.03622 1.94874 1.29612 2.03400 2.03487 2.03553 2.03451 1.94978 1.29619 2.03381 2.03455 2.03560 2.03452 1.95003 1.92266 1.90612 1.89804 1.87307 1.92571 1.93824 1.99395 1.85190 1.93918 1.97788 1.86755 1.90957 1.91348 2.09799 2.11140 2.07354 2.11158 2.08008 2.09146 2.11240 2.09116 2.07962 2.07225 2.12168 2.08926 2.07118 2.12172 2.09024 2.12536 2.07869 2.07912 3.12819 3.14171 3.14254 3.23010 3.22728 3.15237 3.13928 3.16415 3.14928 3.14186 -1.16648 2.72898 -2.72771 1.16775 1.21174 -1.17599 -2.72767 1.16877 -1.16877 2.72766 1.19447 -1.19228 -1.16810 2.72777 -2.72912 1.16676 1.17465 -1.21266 2.59734 1.02298 -2.11889 -0.55195 -1.58155 3.12727 -0.01459 1.55235 0.52487 -1.04950 2.09183 -2.62442 1.18007 -2.71015 2.71250 -1.17772 -1.19411 1.19885 2.71155 -1.17900 1.17924 -2.71131 -1.19634 1.19630 1.17743 -2.71230 2.70977 -1.17996 -1.19905 1.19440 -1.04480 1.04813 -3.13930 -3.13838 -1.04545 1.05031 1.05091 -3.13934 -1.04359 3.14076 1.17942 -1.18111 0.76335 -1.19800 2.72467 -0.76321 -2.72456 1.19810 -3.14003 1.18284 -1.18095 -0.76226 -2.72257 1.19682 0.76321 -1.19710 2.72229 3.14086 1.18041 -1.18317 0.76223 -1.19822 2.72139 -0.76331 -2.72375 1.19585 -0.76297 1.19532 -2.72141 0.76298 2.72127 -1.19546 -3.13470 -1.17641 1.19005 0.76370 2.72215 -1.19583 -0.76306 1.19539 -2.72258 3.13358 -1.19116 1.17406 -0.76365 1.19459 -2.72284 0.76300 2.72125 -1.19619 -3.14048 -1.18223 1.18352 -0.99953 1.05351 -3.11199 -3.08493 -1.03189 1.08579 1.09838 -3.13176 -1.01408 -2.97138 1.20122 -0.87347 -2.90460 -0.88075 1.28282 0.54641 -2.61952 -1.51621 1.60105 2.72393 -0.44199 3.11415 -0.03998 -0.00363 3.12542 -3.10609 0.03805 0.01150 -3.12755 -0.00527 3.13668 -3.13425 0.00771 -0.01018 -3.14117 3.12888 -0.00211 0.00668 -3.14078 -3.13526 0.00047 0.00094 -3.13479 3.13213 -0.00360 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.45984 2.90258 2.89897 2.90240 3.42801 2.94444 2.94733 2.94464 2.80570 2.07463 2.07524 2.07531 2.07542 2.07533 2.07465 3.05635 3.05979 3.05391 3.04575 3.05657 2.93295 2.93114 2.93124 2.92839 2.93214 2.93178 2.82994 2.08093 2.08090 2.07979 2.08123 2.08109 2.07947 2.09370 2.09195 2.65915 2.64744 2.08190 2.09144 2.86657 2.64423 2.64130 2.63237 2.06399 2.63532 2.06589 2.62636 2.06230 2.62449 2.06210 2.52996 1.56090 1.55880 2.18507 1.56112 2.20944 2.18642 1.53080 1.53077 2.21475 1.53089 2.21320 2.21487 2.03325 2.03328 2.03467 2.03599 1.96586 2.03341 2.03339 2.03569 2.03576 1.96508 2.03311 2.03303 2.03623 2.03476 1.96590 1.61590 1.59169 1.63559 1.61420 1.57342 1.56405 1.52663 1.52736 1.57401 1.52855 1.56414 1.52665 2.21908 2.21859 2.21987 1.52344 1.52338 1.52442 1.52459 1.52468 2.21386 1.52392 2.21639 2.22589 1.29662 2.03374 2.03387 2.03624 2.03622 1.94874 1.29612 2.03400 2.03487 2.03553 2.03451 1.94978 1.29619 2.03381 2.03455 2.03560 2.03452 1.95003 1.92265 1.90612 1.89804 1.87307 1.92571 1.93824 1.99395 1.85190 1.93917 1.97788 1.86755 1.90957 1.91348 2.09799 2.11140 2.07354 2.11158 2.08008 2.09146 2.11240 2.09116 2.07962 2.07225 2.12168 2.08926 2.07118 2.12172 2.09024 2.12536 2.07869 2.07912 3.12818 3.14171 3.14253 3.23010 3.22728 3.15237 3.13928 3.16415 3.14928 3.14186 -1.16648 2.72898 -2.72771 1.16775 1.21174 -1.17599 -2.72767 1.16877 -1.16877 2.72766 1.19447 -1.19228 -1.16810 2.72777 -2.72912 1.16676 1.17465 -1.21266 2.59738 1.02301 -2.11885 -0.55191 -1.58151 3.12731 -0.01455 1.55239 0.52491 -1.04946 2.09187 -2.62438 1.18007 -2.71015 2.71250 -1.17772 -1.19411 1.19885 2.71155 -1.17900 1.17924 -2.71131 -1.19634 1.19630 1.17743 -2.71230 2.70977 -1.17996 -1.19905 1.19440 -1.04480 1.04813 -3.13930 -3.13838 -1.04545 1.05030 1.05091 -3.13935 -1.04360 3.14076 1.17942 -1.18111 0.76335 -1.19800 2.72467 -0.76321 -2.72456 1.19810 -3.14003 1.18284 -1.18095 -0.76226 -2.72257 1.19682 0.76321 -1.19710 2.72229 3.14086 1.18041 -1.18317 0.76223 -1.19822 2.72139 -0.76331 -2.72375 1.19585 -0.76297 1.19532 -2.72141 0.76298 2.72127 -1.19546 -3.13470 -1.17641 1.19005 0.76370 2.72215 -1.19583 -0.76306 1.19539 -2.72258 3.13358 -1.19116 1.17406 -0.76365 1.19459 -2.72284 0.76300 2.72125 -1.19619 -3.14048 -1.18223 1.18352 -0.99954 1.05350 -3.11200 -3.08494 -1.03190 1.08579 1.09837 -3.13177 -1.01409 -2.97141 1.20120 -0.87350 -2.90460 -0.88076 1.28281 0.54642 -2.61950 -1.51620 1.60106 2.72395 -0.44198 3.11415 -0.03998 -0.00363 3.12542 -3.10609 0.03805 0.01150 -3.12755 -0.00527 3.13668 -3.13425 0.00771 -0.01018 -3.14117 3.12888 -0.00211 0.00668 -3.14078 -3.13526 0.00047 0.00094 -3.13479 3.13213 -0.00360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000175 0.000034 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.249132e-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 1.8309 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 1.6117 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 89.4329 89.3128 125.195 89.4454 126.5914 125.2729 87.7084 87.7069 126.8956 87.7134 126.807 126.9029 116.4967 116.4985 116.578 116.6537 112.6355 116.5057 116.5048 116.6364 116.6405 112.5907 116.4887 116.4842 116.6674 116.5833 112.6378 92.5844 91.1972 93.7124 92.4866 90.1502 89.6136 87.4697 87.5111 90.1841 87.5792 89.6188 87.4705 127.1437 127.1156 127.189 87.2864 87.283 87.3428 87.3527 87.3579 126.8451 87.3141 126.9899 127.534 74.2907 116.5244 116.5319 116.668 116.6668 111.6545 74.2621 116.5398 116.5895 116.627 116.5689 111.7142 74.266 116.5285 116.5711 116.6316 116.5696 111.7287 110.1601 109.2127 108.7498 107.3192 110.3351 111.0529 114.2449 106.106 111.1066 113.3241 107.0028 109.4102 109.6344 120.2062 120.9745 118.805 120.9847 119.1797 119.8317 121.0316 119.8147 119.1535 118.7309 121.5635 119.7056 118.6697 121.5655 119.762 121.7741 119.1002 119.1249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 179.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0066 180.0541 185.071 184.9096 180.6176 179.8676 181.2927 180.4407 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 -66.8341 156.3591 -156.2863 66.9069 69.4277 -67.3791 -156.2839 66.9654 -66.9657 156.2836 68.4381 -68.3126 -66.9274 156.2899 -156.3669 66.8505 67.3022 -69.4805 148.8166 58.6122 -121.4032 -31.6241 -90.6163 179.1793 -0.8362 88.9429 30.0727 -60.1317 119.8529 -150.368 67.6132 -155.2802 155.4148 -67.4786 -68.4175 68.6891 155.3602 -67.5516 67.5653 -155.3465 -68.5451 68.5432 67.462 -155.4033 155.2583 -67.6069 -68.7005 68.4342 -59.8625 60.0536 -179.8686 -179.8156 -59.8996 60.1782 60.2128 -179.8712 -59.7934 179.9525 67.5756 -67.6725 43.7369 -68.6401 156.1118 -43.729 -156.106 68.646 -179.9106 67.7719 -67.6635 -43.6746 -155.992 68.5726 43.7286 -68.5888 155.9758 179.958 67.6328 -67.7905 43.6724 -68.6529 155.9239 -43.7344 -156.0596 68.5171 -43.7152 68.4865 -155.9254 43.7156 155.9173 -68.4946 -179.6052 -67.4035 68.1847 43.7567 155.9675 -68.5157 -43.7199 68.4909 -155.9923 179.5411 -68.2482 67.2686 -43.7542 68.4451 -156.0075 43.7169 155.9162 -68.5364 -179.9362 -67.7369 67.8105 -57.2691 60.3616 -178.3041 -176.7536 -59.123 62.2113 62.9325 -179.4369 -58.1025 -170.2474 68.8251 -50.0462 -166.4213 -50.4634 73.5001 31.3068 -150.0874 -86.8726 91.7332 156.0698 -25.3244 178.4276 -2.2908 -0.2082 179.0734 -177.966 2.1798 0.6589 -179.1952 -0.3021 179.7184 -179.579 0.4415 -0.5833 -179.9759 179.2718 -0.1208 0.3829 -179.9532 -179.6373 0.0267 0.0538 -179.6101 179.4576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.830867 0.000000 1.535977 1.558128 0.000000 2.251474 2.272381 1.097846 0.000000 2.251751 2.273525 1.098170 1.827362 0.000000 1.534071 1.559659 2.160082 2.484984 3.181889 0.000000 2.250151 2.274733 3.181949 3.583153 4.128821 1.098207 0.000000 2.250184 2.274825 2.485897 2.301622 3.584008 1.098263 1.827263 0.000000 1.535885 1.558238 2.159069 3.180647 2.484082 2.160257 2.486116 3.182142 0.000000 2.251590 2.273822 2.484149 3.581955 2.299510 3.182072 3.584269 4.128990 1.098215 0.000000 2.251256 2.272553 3.180629 4.127324 3.581901 2.485192 2.301948 3.583414 1.097859 1.827435 0.000000 1.814023 3.644764 2.976866 3.401799 3.387729 2.993624 3.417522 3.416685 2.977826 3.388357 3.403257 0.000000 2.484168 4.054100 3.916794 4.609505 4.259547 3.466755 3.435724 4.207444 2.893222 3.273822 2.814513 1.617351 0.000000 2.456653 4.006718 3.090230 3.713750 2.934753 3.969328 4.526224 4.516642 3.106468 2.952623 3.739465 1.619174 2.291566 0.000000 2.506384 4.093549 3.761349 3.915745 4.504848 2.858699 2.980577 2.993305 3.749331 4.493966 3.893479 1.616061 2.278644 3.232265 0.000000 3.425550 5.255973 4.484190 4.780235 4.749492 4.521279 4.818122 4.816278 4.486318 4.751309 4.783897 1.611744 2.232348 2.234455 2.233683 0.000000 2.482233 4.050776 2.898711 2.811600 3.293880 3.447824 4.186003 3.407653 3.922403 4.276061 4.610032 1.617467 3.231628 2.292325 2.278832 2.232445 0.000000 3.315578 1.484713 2.722103 3.188072 3.190952 2.722428 3.189946 3.190024 2.722288 3.191453 3.188465 5.129456 5.448188 5.395482 5.492232 6.740544 5.444376 0.000000 5.188500 3.357634 4.469680 4.770136 4.773384 4.470579 4.773152 4.772740 4.470486 4.774561 4.771701 7.002357 7.258506 7.201725 7.305657 8.613335 7.253837 1.872922 0.000000 4.430107 2.719564 3.578654 4.094926 3.589801 4.176662 4.662366 4.660891 3.581140 3.592823 4.099212 6.186956 6.462069 6.090273 6.808651 7.763565 6.464826 1.552049 1.549640 0.000000 4.727786 3.182329 3.577086 3.944654 3.375919 4.659314 5.331123 5.007148 4.093209 3.951689 4.809289 6.399957 6.882346 6.143061 7.145882 7.928795 6.446653 2.268909 2.268424 1.101183 0.000000 4.728772 3.183000 4.090296 4.804821 3.946804 4.661380 5.011667 5.331639 3.580676 3.378817 3.951515 6.401491 6.441965 6.149930 7.142681 7.931016 6.889668 2.268983 2.268397 1.101166 1.822108 0.000000 4.427257 2.718371 3.578734 3.586479 4.099791 3.577251 4.095640 3.586652 4.174915 4.662021 4.658348 6.192222 6.732975 6.566862 6.362891 7.781346 6.189553 1.551091 1.551621 2.141681 2.478237 3.169433 0.000000 4.725155 3.182061 4.091885 3.947104 4.810404 3.576332 3.945845 3.373326 4.658071 5.330978 5.005052 6.413022 6.957158 7.032673 6.303645 7.966331 6.386323 2.267746 2.269249 3.168609 3.578790 4.123294 1.100576 0.000000 4.726491 3.182569 3.578754 3.372661 3.952437 4.089881 4.806254 3.945051 4.659917 5.011123 5.329462 6.407083 7.157485 6.651304 6.691546 7.949190 6.151207 2.268937 2.269171 2.478098 2.301248 3.579234 1.101341 1.822396 0.000000 4.428513 2.719284 4.175365 4.659493 4.660839 3.580387 3.590196 4.099740 3.578566 4.098509 3.586855 6.194116 6.199589 6.574470 6.358669 7.784045 6.727326 1.551145 1.551430 2.141651 3.169377 2.478326 2.142161 2.478111 3.169825 0.000000 4.727050 3.182621 4.658518 5.328878 5.007226 4.093567 3.950656 4.810727 3.577735 3.948992 3.373616 6.408815 6.158388 6.664061 6.682034 7.952450 7.154558 2.268207 2.269675 2.478085 3.579237 2.301415 3.169776 3.579352 4.124233 1.101265 0.000000 4.727458 3.183686 4.660475 5.009081 5.331644 3.580792 3.377132 3.952648 4.091264 4.808720 3.945697 6.416121 6.403709 7.041309 6.300286 7.970340 6.947019 2.268031 2.268270 3.168320 4.122919 3.578714 2.477712 2.300931 3.579032 1.100409 1.822351 0.000000 6.686007 4.855143 5.920184 6.150796 6.153752 5.924776 6.160262 6.157199 5.924227 6.158278 6.158365 8.499829 8.726486 8.665090 8.774744 10.110709 8.718367 3.370439 1.497537 2.725282 3.186363 3.191006 2.728783 3.194505 3.188257 2.735039 3.199980 3.199038 0.000000 7.146029 5.340785 6.471865 6.851146 6.601922 6.495929 6.645036 6.877025 6.179134 6.296516 6.313530 8.942968 9.006185 9.000725 9.307128 10.541882 9.307604 3.894926 2.147976 3.018813 3.567088 3.095382 3.619978 4.153137 4.123453 3.067401 3.146280 3.642864 1.107939 0.000000 7.121881 5.318234 6.149274 6.269048 6.276065 6.462168 6.848812 6.597510 6.466029 6.606802 6.851391 8.917787 9.296266 8.981674 9.276833 10.515971 8.967320 3.874800 2.135223 3.023010 3.092825 3.594598 3.018816 3.585739 3.086790 3.613538 4.139185 4.133457 1.107013 1.784167 0.000000 7.265738 5.476136 6.639035 6.757395 7.058770 6.249623 6.340906 6.351089 6.627836 7.047918 6.736458 9.059410 9.270603 9.445898 9.091503 10.662638 9.272174 4.051028 2.361659 3.860831 4.399471 4.385239 3.175814 3.151661 3.763799 3.152436 3.727181 3.124979 1.407161 2.071522 2.079605 0.000000 8.647519 6.851098 7.956269 8.020927 8.328142 7.630751 7.721933 7.678203 8.006425 8.379552 8.115890 10.443258 10.670119 10.802205 10.466784 12.046989 10.603526 5.410451 3.644661 5.053173 5.455596 5.516950 4.441472 4.385438 4.848534 4.529567 5.004548 4.479822 2.358360 2.712422 2.582463 1.400967 0.000000 9.122273 7.378934 8.557333 8.594490 9.032372 7.978083 7.952571 7.980347 8.527045 9.002176 8.536854 10.884738 11.061379 11.377564 10.756912 12.469620 11.082225 6.002288 4.369023 5.861396 6.356855 6.322926 5.038176 4.762312 5.545547 4.987591 5.458303 4.703440 3.259648 3.586945 3.628077 2.008178 1.101693 0.000000 9.145753 7.326438 8.466203 8.640635 8.737118 8.231503 8.295338 8.397207 8.346992 8.614474 8.416132 10.954169 11.079116 11.200289 11.081870 12.563848 11.206429 5.855967 4.016514 5.270833 5.688324 5.536681 5.089233 5.196824 5.506260 4.888561 5.146068 4.984221 2.584071 2.473717 2.803417 2.074673 1.106740 1.775299 0.000000 9.156977 7.384829 8.262260 8.164435 8.582858 8.191545 8.450340 8.089776 8.678518 9.010128 8.952112 10.934987 11.361927 11.245634 10.995904 12.526042 10.878249 5.973127 4.263755 5.536795 5.655615 6.158853 4.747857 4.720887 4.821926 5.434226 6.059971 5.457120 3.037209 3.603738 2.680207 2.438564 1.516922 2.150707 2.157351 0.000000 8.619408 6.943350 7.647674 7.382854 8.029416 7.633893 8.002465 7.369190 8.366227 8.759722 8.746714 10.336101 10.934782 10.712898 10.338868 11.889378 10.105556 5.654214 4.215702 5.425510 5.412782 6.245751 4.225242 4.085282 4.103410 5.410038 6.231401 5.379649 3.382810 4.250272 2.914247 2.857085 2.528792 3.016234 3.402332 1.399266 0.000000 10.397255 8.612289 9.429348 9.336155 9.653055 9.505694 9.793171 9.419883 9.868758 10.110405 10.167423 12.180676 12.614502 12.394682 12.315697 13.772870 12.094017 7.181451 5.417824 6.552278 6.560525 7.083963 6.000037 6.067020 5.964143 6.663017 7.194193 6.768280 4.075627 4.404638 3.542336 3.681475 2.537129 3.059997 2.658358 1.397714 2.407540 0.000000 9.419070 7.829359 8.317489 7.920083 8.639685 8.510857 8.990714 8.137455 9.298068 9.646105 9.785186 11.071118 11.818106 11.399363 11.103208 12.579306 10.658359 6.631471 5.330007 6.353251 6.131752 7.223129 5.148927 5.048300 4.764297 6.606486 7.463359 6.624019 4.578345 5.426344 3.892260 4.228625 3.816627 4.268371 4.565918 2.430074 1.392990 2.790022 0.000000 7.707886 6.079595 6.811908 6.521687 7.296549 6.649747 7.002974 6.342413 7.538082 8.021422 7.902783 9.400847 10.008206 9.876060 9.323918 10.943093 9.182455 4.864784 3.631090 4.892776 4.972568 5.790295 3.386544 3.082791 3.364018 4.670610 5.589749 4.539624 3.136351 4.149644 2.905888 2.535314 2.718914 3.108236 3.730763 2.154327 1.092216 3.395919 2.155702 0.000000 11.086554 9.357613 9.998136 9.785123 10.184048 10.240021 10.631641 10.049639 10.685997 10.903021 11.088261 12.828346 13.404331 13.010605 12.981866 14.391199 12.578686 7.988724 6.336291 7.352772 7.180094 7.971455 6.698220 6.768225 6.453565 7.678632 8.295132 7.805833 5.120804 5.554533 4.392379 4.831285 3.823655 4.298790 4.039974 2.430643 2.791038 1.394551 2.427585 3.883212 0.000000 10.952432 9.136235 10.043605 10.048437 10.229663 10.083135 10.301722 10.092157 10.292211 10.489921 10.518475 12.756833 13.077637 12.927686 12.926836 14.362295 12.779200 7.668348 5.828729 6.939714 7.026299 7.322320 6.631466 6.747649 6.697056 6.997763 7.381527 7.132637 4.376697 4.439384 3.969327 4.017557 2.744955 3.194681 2.436927 2.160598 3.401404 1.093223 3.883183 4.301861 2.150648 0.000000 10.622344 8.987833 9.474974 9.123746 9.702305 9.773468 10.250878 9.454723 10.407591 10.671963 10.894585 12.298128 13.017740 12.530906 12.405384 13.817537 11.896543 7.726880 6.276860 7.245042 6.970165 8.013810 6.313529 6.315168 5.915420 7.631791 8.390806 7.720890 5.305816 5.967235 4.515883 5.025695 4.298062 4.762562 4.795015 2.781494 2.394417 2.394155 1.389809 3.387505 1.388822 3.383605 0.000000 9.256687 7.795133 8.120297 7.591305 8.475929 8.365393 8.918312 7.871070 9.312311 9.694256 9.866755 10.820146 11.692111 11.191036 10.808109 12.270896 10.265167 6.742816 5.696513 6.615462 6.311236 7.574340 5.217039 5.049586 4.694546 6.916360 7.857963 6.901814 5.199315 6.143832 4.526242 4.895479 4.700841 5.105085 5.529666 3.426606 2.173218 3.881157 1.091321 2.507634 3.408319 4.974248 2.150758 0.000000 12.089072 10.353902 10.971140 10.771308 11.101097 11.283503 11.682358 11.111327 11.651233 11.816468 12.059646 13.832493 14.402953 13.956188 14.029878 15.394461 13.575212 8.974671 7.293577 8.244325 8.030456 8.800495 7.724734 7.838488 7.452928 8.654898 9.214469 8.819661 6.026666 6.341258 5.272299 5.797691 4.710072 5.149774 4.749403 3.426699 3.882080 2.174563 3.408769 4.974246 1.091217 2.498464 2.150389 4.295343 0.000000 11.501065 9.945249 10.277057 9.834438 10.462916 10.709613 11.259947 10.315828 11.388253 11.624128 11.947379 13.113825 13.941911 13.312091 13.238565 14.587008 12.576751 8.761691 7.423962 8.276247 7.878169 9.075750 7.327944 7.338675 6.792926 8.807248 9.597880 8.915031 6.539752 7.211226 5.679508 6.329685 5.636829 6.074020 6.110185 4.120293 3.614587 3.614994 2.352400 4.503148 2.351842 4.497894 1.338800 2.591233 2.591664 0.000000 0.5389014 0.0529873 0.0505287 1 -1768.63402744 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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 4.23D-01. 138 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 2.02D-01 7.21D-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 2.68D-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 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1012 with 141 vectors. Isotropic polarizability for W= 0.000000 260.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10124.700S 2026-02-27T19:48:48.000 -24.84679 -24.83016 -19.26682 -10.38811 -10.36537 -10.35220 -10.34354 -10.33774 -10.32415 -10.32260 -10.32184 -10.32175 -10.31965 -10.31512 -10.31319 -10.31264 -10.31248 -10.31224 -10.30353 -10.30101 -10.30096 -8.38408 -6.34028 -6.34028 -6.33444 -1.43408 -1.32787 -1.32779 -1.31756 -1.30141 -1.28118 -1.14056 -1.05611 -1.02362 -0.96596 -0.91109 -0.87279 -0.85406 -0.82821 -0.78711 -0.78635 -0.78625 -0.76333 -0.76062 -0.75197 -0.72820 -0.71997 -0.71872 -0.71869 -0.68599 -0.64335 -0.64095 -0.62915 -0.62468 -0.61594 -0.60259 -0.60252 -0.60158 -0.59121 -0.58450 -0.58029 -0.56722 -0.56461 -0.56149 -0.55881 -0.54557 -0.54002 -0.53908 -0.53679 -0.53297 -0.53287 -0.52981 -0.52133 -0.51911 -0.51458 -0.50894 -0.50865 -0.49533 -0.49253 -0.47082 -0.46182 -0.45960 -0.45403 -0.45174 -0.44370 -0.43342 -0.43298 -0.43259 -0.43242 -0.41250 -0.40068 -0.39766 -0.38704 -0.38565 -0.37128 -0.35024 -0.34636 -0.32304 0.03625 0.04630 0.05789 0.13406 0.14369 0.14746 0.14870 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1.03724 1.05589 1.06119 1.06701 1.07920 1.10337 1.12325 1.14557 1.15235 1.16052 1.16819 1.19837 1.20547 1.20965 1.21650 1.22156 1.22995 1.23286 1.24055 1.24599 1.25316 1.27374 1.27692 1.29377 1.30624 1.31402 1.31509 1.31932 1.33157 1.33828 1.34272 1.35088 1.36145 1.37582 1.38502 1.38908 1.40672 1.42149 1.47604 1.48674 1.49123 1.50679 1.51712 1.52154 1.52434 1.54319 1.56325 1.57347 1.57495 1.58517 1.58792 1.59160 1.59976 1.60159 1.60309 1.60609 1.60882 1.63664 1.64594 1.65839 1.66363 1.67457 1.68310 1.69270 1.70917 1.71235 1.72040 1.72707 1.73345 1.74319 1.74626 1.75812 1.75984 1.76326 1.77104 1.77496 1.79052 1.79562 1.80380 1.80881 1.81056 1.82187 1.82661 1.84188 1.85934 1.86574 1.86992 1.88641 1.89047 1.91610 1.91990 1.92229 1.93015 1.95113 1.95623 1.96606 1.97110 1.98189 1.98411 1.99058 2.00005 2.00980 2.01424 2.01602 2.02346 2.03376 2.03742 2.04447 2.05203 2.06081 2.08156 2.10129 2.11282 2.11860 2.12013 2.12545 2.12923 2.13571 2.14775 2.15005 2.16273 2.16815 2.16871 2.19611 2.20158 2.21640 2.25061 2.25283 2.26860 2.27427 2.28258 2.30486 2.33535 2.34016 2.34265 2.34911 2.35115 2.36949 2.37891 2.38350 2.39627 2.40750 2.41426 2.41609 2.42500 2.43233 2.43464 2.43887 2.45349 2.46314 2.51508 2.52215 2.54014 2.54342 2.54670 2.55562 2.56366 2.56555 2.58448 2.61204 2.62684 2.63245 2.68706 2.70514 2.72042 2.73851 2.74986 2.76170 2.77353 2.79201 2.82499 2.83883 2.86626 2.87427 2.91230 2.92133 2.92770 2.93794 2.94191 2.95341 2.96113 2.96585 2.97426 2.97616 2.99063 2.99888 3.01421 3.03223 3.03453 3.04129 3.06455 3.06704 3.08614 3.08673 3.09440 3.10591 3.11202 3.11475 3.11723 3.12095 3.12450 3.12828 3.12931 3.13829 3.14615 3.15719 3.16000 3.16252 3.17121 3.17647 3.19278 3.20025 3.22581 3.23923 3.26352 3.26551 3.27292 3.27615 3.30591 3.30696 3.32539 3.39047 3.40537 3.45072 3.55026 3.59746 3.61896 3.63655 3.63876 3.65971 3.77539 3.86241 3.97910 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 -0.243286 -0.160158 0.067495 0.058232 0.058455 0.066823 0.058784 0.058788 0.067568 0.058469 0.058210 1.482028 -0.332468 -0.330871 -0.334250 -0.313692 -0.332316 -0.203850 -0.288643 0.062034 0.033826 0.033624 0.056602 0.035336 0.031032 0.061807 0.030890 0.031994 0.314414 0.013939 0.019406 -0.422186 0.303738 0.059771 0.025688 -0.160729 -0.025841 -0.033753 -0.093056 0.034090 -0.096687 0.035031 0.285146 0.045039 0.045694 -0.222164 -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 -0.243286 -0.160158 0.184182 0.184395 0.184247 1.482028 -0.332468 -0.330871 -0.334250 -0.313692 -0.332316 -0.203850 -0.288643 0.129484 0.122970 0.124690 0.347759 -0.422186 0.389197 -0.160729 0.008248 0.001278 -0.048018 -0.050993 0.285146 -0.222164 0.00000 278.175 5.351 224.885 -7.626 -27.356 279.108 244.089 -1.178 195.716 -1.981 -10.520 236.202 -3.6554 -2.5928 -0.0014 -0.0002 0.0012 0.5846 6.7040 13.2569 20.0974 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 6.3530 11.5767 19.9995 27.8850 38.5305 42.7535 56.3963 91.9740 101.0856 137.5986 163.1634 170.7784 201.9507 224.1968 272.1023 290.5073 303.0134 329.1190 339.0180 343.5819 359.9016 397.5825 405.7897 411.4345 430.4748 434.0381 445.0767 451.0695 457.0623 466.2744 518.7243 548.6454 548.8807 559.6139 564.5400 573.3827 575.5098 584.4783 603.2685 620.8048 649.0602 659.4173 720.0255 731.7007 774.4231 814.4386 827.9285 833.7984 843.9761 850.2916 857.2398 869.9286 872.8184 893.8997 894.1542 915.2562 930.1910 961.6294 963.8748 969.6723 976.3978 978.9212 999.3159 1009.2498 1009.4167 1012.6851 1028.7162 1055.0431 1076.2036 1078.0907 1089.2835 1090.2411 1108.8838 1115.9393 1130.0968 1131.1062 1141.8854 1144.1314 1148.2819 1154.3974 1165.8110 1167.8603 1174.7918 1185.0730 1187.7225 1199.7204 1216.3080 1218.0271 1224.7505 1239.5975 1263.9275 1288.0666 1294.4455 1301.3591 1317.9210 1349.9354 1352.8607 1407.0786 1449.4739 1462.3182 1465.8220 1473.4925 1476.7591 1477.0139 1479.0999 1479.9783 1492.9439 1540.8485 1566.2018 1577.1301 1683.0390 1705.4160 2996.9539 3019.8452 3051.6699 3061.5728 3063.5176 3071.5883 3097.4141 3098.7336 3103.6557 3105.2554 3143.2685 3146.6858 3148.2838 3188.0350 3190.1709 3190.9954 3201.7996 3215.6422 3232.8273 3233.3565 7.7908 12.0836 3.7318 3.5183 5.9729 6.8163 2.7728 5.3310 5.5613 7.8131 5.8843 5.6123 5.7851 5.9783 3.7389 6.3896 3.7058 3.4196 13.0153 4.2641 4.0938 5.6141 4.8568 4.9537 4.6371 3.0343 4.4531 3.4908 18.6890 3.6752 2.8710 4.3800 6.5423 2.4737 2.2028 2.0440 2.0193 4.3599 18.1728 18.7304 7.0527 19.3423 3.2670 2.9389 4.1491 2.4613 7.2992 2.7906 2.5495 1.3017 1.6508 2.3042 4.5530 24.7216 24.7152 3.8190 6.1209 1.2399 1.2356 1.9929 1.6908 1.7953 1.0138 1.7571 1.0302 1.7099 2.3904 2.4659 2.0741 2.0940 1.9428 1.9621 1.8899 1.2626 1.4824 1.4981 1.4282 1.4263 1.4350 1.4826 1.6237 1.1698 1.5488 2.3099 2.1772 3.0985 3.2736 3.2286 2.7033 2.5976 1.9807 3.7582 1.3908 1.3353 1.3372 1.9699 4.1097 1.7021 2.2479 1.8842 1.8976 1.3189 1.1121 1.1155 1.1190 1.1180 1.1189 1.3009 3.2192 2.2060 7.5886 6.8852 1.0585 1.0674 1.1056 1.0564 1.0566 1.0582 1.0568 1.0567 1.0586 1.0999 1.1135 1.1132 1.1126 1.1156 1.1155 1.1154 1.0915 1.0904 1.0965 1.0972 0.0002 0.0010 0.0009 0.0016 0.0052 0.0073 0.0052 0.0266 0.0335 0.0872 0.0923 0.0964 0.1390 0.1770 0.1631 0.3177 0.2005 0.2182 0.8814 0.2966 0.3124 0.5229 0.4712 0.4941 0.5063 0.3368 0.5197 0.4185 2.3003 0.4708 0.4552 0.7768 1.1613 0.4564 0.4136 0.3959 0.3941 0.8775 3.8967 4.2531 1.7506 4.9554 0.9979 0.9271 1.4661 0.9619 2.9479 1.1431 1.0699 0.5545 0.7147 1.0274 2.0436 11.6387 11.6423 1.8849 3.1204 0.6755 0.6764 1.1040 0.9497 1.0136 0.5965 1.0545 0.6185 1.0331 1.4905 1.6172 1.4154 1.4340 1.3582 1.3741 1.3692 0.9264 1.1154 1.1293 1.0972 1.1001 1.1148 1.1640 1.3002 0.9401 1.2594 1.9113 1.8095 2.6277 2.8534 2.8221 2.3891 2.3517 1.8643 3.6737 1.3731 1.3324 1.3684 2.1151 4.4316 1.9855 2.7825 2.3739 2.4022 1.6872 1.4289 1.4338 1.4424 1.4427 1.4693 1.8198 4.6525 3.2329 12.6648 11.7985 5.6012 5.7351 6.0663 5.8341 5.8425 5.8823 5.9735 5.9784 6.0082 6.2491 6.4821 6.4946 6.4972 6.6806 6.6889 6.6918 6.5928 6.6433 6.7520 6.7586 0.2206 0.1405 0.2891 0.1550 0.3472 0.8997 0.0538 0.8592 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