Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 53 53 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 501.15991919999965 1 3 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.7182,-.2929,-.1272;1.0839,-.928,.0556;2.2701,-1.626,.2594;2.2318,-3.0182,.2132;1.0321,-3.6706,-.0361;-.1082,-2.8925,-.2171;-.0735,-1.5659,-.1653;3.2095,-1.1076,.4504;.9665,-4.757,-.0883;-1.0794,-3.3499,-.4139;.9891,.5516,.0195;2.1066,1.3735,.1147;-.2489,1.0629,-.1661;1.944,2.7503,-.0051;3.0992,.9502,.2673;-.3889,2.3806,-.301;.6788,3.2688,-.2286;-1.3901,2.7639,-.4762;.5003,4.3371,-.345;3.514,-3.7875,.4393;4.4599,-3.4067,-.4244;3.3457,-5.1008,.2992;3.9916,-3.5703,1.6682;3.1608,3.6433,.0902;4.0386,3.3558,-.8749;2.8469,4.9321,-.0201;3.788,3.4766,1.2575;-3.0699,-2.0486,2.1576;-3.5459,-2.6337,2.9436;-2.1788,-1.0323,2.5415;-3.3567,-2.3806,.8249;-2.8757,-1.7883,-.1912;-1.9078,-.7824,3.9969;-2.4036,-1.5125,4.6477;-.822,-.8078,4.1731;-2.2568,.2296,4.2556;-4.2752,-3.5279,.5183;-3.7096,-4.3069,-.017;-4.7174,-3.9632,1.4225;-5.0741,-3.1839,-.1555;-1.5564,-.2684,1.7435;-3.3118,.8669,-.1195;-4.1009,.1116,-.0023;-3.4436,1.4292,-1.5409;-4.4883,1.5111,-1.8901;-2.6772,.6006,-2.4915;-2.814,.7102,-3.5823;-1.8494,-.2098,-2.0821;-3.4913,1.8888,.9871;-4.4254,2.4573,.8282;-3.574,1.3976,1.9667;-2.6783,2.6265,1.0569;-3.0421,2.455,-1.657;/R:/0/N:49,33,37,5,17,44,6,16,46,28,3,12,42,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.6 /usr/local/CompChem/Gaussian/g16/g16 Output=2_T.log chk=2_T.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=3,38=1/1,3 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=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 42 42 44 44 44 46 46 49 49 49 7 13 32 41 42 48 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 43 44 49 45 46 53 47 48 50 51 52 2.0802 1.9996 1.8921 1.8779 1.971 1.961 1.3913 1.34 1.4831 1.3936 1.0898 1.3882 1.5123 1.3924 1.0896 1.328 1.0914 1.3904 1.3523 1.3915 1.0899 1.332 1.3855 1.5123 1.3906 1.0863 1.0894 1.3362 1.3314 1.3362 1.3358 1.3311 1.3356 1.0894 1.4052 1.403 1.5013 1.268 1.2707 1.5013 1.0966 1.1003 1.1013 1.1015 1.0966 1.1003 1.0986 1.5342 1.517 1.1046 1.4756 1.1077 1.1048 1.2287 1.105 1.099 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 7 7 7 13 13 13 32 32 32 41 42 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 1 1 43 43 44 42 42 42 45 45 46 44 44 47 1 42 42 42 50 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 42 42 42 42 42 42 44 44 44 44 44 44 46 46 46 48 49 49 49 49 49 49 13 32 41 48 41 42 48 41 42 48 42 48 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 43 44 49 44 49 49 45 46 53 46 53 53 47 48 48 46 50 51 52 51 52 52 80.4242 89.9633 87.5999 93.4726 86.9736 101.2559 90.0606 95.5487 88.3146 87.6427 93.3305 85.6902 121.4526 123.9547 114.5655 118.2236 121.4645 120.3119 119.9486 118.6846 121.3668 117.9379 121.9563 120.1054 122.1245 121.198 116.677 112.866 126.2553 120.3017 122.4593 116.0447 121.4454 119.0178 120.7971 120.18 114.4375 126.5503 118.9562 119.3959 118.9991 121.5975 123.0848 117.5312 119.3839 118.0657 122.2665 119.6676 111.0131 112.2614 110.9639 107.6144 107.1645 107.597 110.8622 112.1325 111.0536 107.6666 107.216 107.6969 117.9356 117.9638 124.0766 119.9819 125.1046 114.913 124.8824 119.9913 115.1173 124.9545 112.5127 109.2395 108.8737 109.6175 109.2176 107.2365 109.0005 112.4351 109.2935 109.0896 107.239 109.6439 125.2282 100.1705 106.3482 119.6641 106.8034 107.4777 114.7628 113.6608 110.2712 113.909 109.219 103.948 105.3218 121.0681 120.3698 118.5449 113.9049 109.9748 110.9792 114.2386 107.1351 106.7927 107.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A106 A107 A108 A109 A110 A111 7 13 41 7 13 41 1 1 1 1 1 1 42 32 48 42 32 48 13 7 7 13 7 7 -1 -1 -1 -2 -2 -2 181.6801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.3874 181.0726 179.1291 182.8889 183.1913 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 13 13 32 32 41 41 48 48 7 7 41 41 42 42 48 48 7 41 42 48 7 13 32 42 13 13 13 32 32 32 41 41 41 48 48 48 7 13 32 42 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 1 1 1 43 43 43 49 49 49 1 1 1 43 43 43 44 44 44 42 42 45 45 53 53 44 47 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 46 46 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 48 48 48 48 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 46 46 46 46 46 46 48 48 2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 43 44 49 43 44 49 43 44 49 43 44 49 46 46 46 46 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 45 46 53 45 46 53 45 46 53 50 51 52 50 51 52 50 51 52 47 48 47 48 47 48 1 1 11.7129 -177.0483 -171.1759 0.0629 -75.6208 95.618 101.1879 -87.5733 -10.0617 172.7093 78.0123 -99.2167 170.8092 -6.4198 -103.5733 79.1977 92.0307 4.4457 -88.7379 -174.4922 -93.8677 -174.3986 -4.138 84.4899 -174.9088 74.0707 -57.9515 8.1264 -102.8941 125.0838 -87.3355 161.644 29.6218 95.8886 -15.1319 -147.1541 -172.9777 -92.5676 97.2022 8.716 0.7264 -179.2884 -177.273 2.7121 170.68 -1.1412 -11.1445 177.0343 3.6751 -178.8802 -174.4484 2.9962 0.2483 -179.7377 -179.737 0.2769 -0.7831 179.4348 179.2026 -0.5795 -56.2548 -176.7532 62.8051 123.7593 3.2609 -117.1808 0.3935 -179.865 -179.8203 -0.0788 -170.0769 0.5678 10.1706 -179.1847 176.2995 -2.879 -1.0094 179.8121 7.1623 -175.3817 -175.365 2.0911 -0.6156 -179.6365 178.5681 -0.4528 175.5348 -4.5219 -1.5819 178.3614 1.1096 -179.0402 -179.8957 -0.0456 60.6868 -178.9415 -58.3977 -118.3117 2.06 122.6038 -0.0171 -179.8713 -179.9594 0.1864 0.0568 -179.6875 -178.1217 2.1339 -179.9473 -1.0932 -1.7692 177.0849 4.6788 126.6565 -116.5361 -175.5518 -53.5741 63.2333 1.6688 -178.0871 -2.2959 178.8002 -116.1768 4.9135 126.911 62.7851 -176.1247 -54.1272 142.166 19.1449 -99.0106 35.8577 -87.1635 154.681 -83.1415 153.8374 35.6819 179.2369 -62.3964 59.1862 -67.6603 50.7064 172.289 50.9607 169.3274 -69.09 167.0009 -14.5277 41.4218 -140.1067 -69.6899 108.7816 1.4833 179.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 53 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 48 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00113 0.00175 0.00286 0.00388 0.00608 0.00760 0.00937 0.01060 0.01255 0.01479 0.01593 0.01637 0.01895 0.01940 0.01945 0.01989 0.02018 0.02070 0.02113 0.02200 0.02208 0.02221 0.02265 0.02285 0.02319 0.02366 0.02398 0.02409 0.02478 0.02693 0.02752 0.02836 0.03031 0.03773 0.04001 0.04183 0.05077 0.05433 0.05553 0.05711 0.06005 0.07025 0.07059 0.07273 0.07368 0.07623 0.07639 0.09337 0.09666 0.10056 0.10446 0.10841 0.11027 0.11270 0.11530 0.12640 0.13007 0.13428 0.14342 0.15239 0.15460 0.15524 0.15968 0.15975 0.15995 0.16002 0.16003 0.16007 0.16011 0.16028 0.16054 0.16073 0.16086 0.16196 0.16307 0.16556 0.16691 0.17663 0.18217 0.19165 0.20771 0.21386 0.22492 0.22964 0.23587 0.23780 0.23933 0.24646 0.24782 0.24866 0.24953 0.25006 0.25034 0.25147 0.25235 0.25330 0.25493 0.25861 0.28008 0.28877 0.29753 0.30983 0.31296 0.31725 0.32254 0.32323 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A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 4.00142 4.07216 3.79606 3.76918 4.32301 4.04484 2.63200 2.53385 2.81248 2.63204 2.05855 2.62553 2.85871 2.62898 2.05923 2.51385 2.06384 2.63116 2.54137 2.63140 2.05961 2.51428 2.62218 2.85786 2.62962 2.06082 2.05888 2.52334 2.51722 2.52669 2.52559 2.51632 2.52453 2.06025 2.66483 2.66153 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-0.00000 -0.00003 0.00001 -0.00015 0.00005 0.00009 -0.00005 -0.00006 0.00004 -0.00015 -0.00005 -0.00014 -0.00004 -0.00009 0.00001 0.00002 0.00004 -0.00014 -0.00012 -0.00003 -0.00001 0.00002 0.00004 0.00007 0.00021 0.00012 0.00006 -0.00022 -0.00022 -0.00019 -0.00021 0.00005 0.00005 0.00007 0.00013 0.00012 0.00015 0.00013 0.00012 0.00015 0.00007 0.00006 0.00009 -0.00009 -0.00010 -0.00011 -0.00011 0.00004 0.00003 0.00004 0.00004 0.00008 -0.00001 0.00008 -0.00002 -0.00006 -0.00006 -0.00006 -0.00006 -0.00003 -0.00005 -0.00002 -0.00004 -0.00000 -0.00000 0.00001 0.00002 0.00003 0.00004 0.00005 0.00001 0.00002 0.00003 0.00003 0.00004 0.00003 0.00004 -0.00012 -0.00002 -0.00013 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00004 0.00002 0.00005 0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00030 -0.00033 -0.00033 -0.00029 -0.00031 -0.00031 0.00012 0.00010 -0.00016 -0.00012 0.00010 0.00010 0.00010 0.00007 0.00007 0.00007 0.00001 -0.00003 0.00000 -0.00005 -0.00008 -0.00006 -0.00002 -0.00006 -0.00003 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00007 -0.00008 -0.00010 -0.00011 -0.00009 -0.00010 0.00015 0.00014 4.00143 4.07222 3.79613 3.76915 4.32285 4.04471 2.63201 2.53384 2.81248 2.63204 2.05855 2.62553 2.85872 2.62897 2.05923 2.51386 2.06384 2.63116 2.54138 2.63140 2.05961 2.51428 2.62218 2.85786 2.62962 2.06082 2.05888 2.52333 2.51722 2.52669 2.52558 2.51632 2.52453 2.06025 2.66483 2.66153 2.84500 2.39229 2.39653 2.84447 2.07317 2.08052 2.08104 2.08166 2.07330 2.07998 2.07085 2.84841 2.81833 2.09039 2.80671 2.09106 2.09128 2.30921 2.09192 2.07394 2.07935 1.34024 1.62239 1.72694 1.57352 1.53912 1.81617 1.51180 1.57942 1.51158 1.68481 1.63724 1.34813 2.11520 2.15230 2.01568 2.06762 2.11661 2.09895 2.09298 2.07976 2.11015 2.05682 2.12888 2.09748 2.13385 2.11917 2.03015 2.03700 2.14589 2.09990 2.14110 2.02341 2.11860 2.07169 2.11478 2.09669 2.00799 2.18729 2.08704 2.08887 2.07334 2.12097 2.14334 2.04245 2.09739 2.05662 2.13085 2.09572 1.94453 1.95577 1.93502 1.87856 1.87046 1.87567 1.93602 1.95925 1.93851 1.87782 1.87008 1.87839 2.04855 2.04892 2.18389 2.07873 2.18680 2.01763 2.18130 2.08222 2.01952 2.20140 1.97152 1.90442 1.89989 1.90823 1.90801 1.86896 1.90115 1.97017 1.90634 1.90301 1.86952 1.91094 2.20363 1.55852 1.79670 1.99206 1.97139 2.00929 2.06089 1.93029 1.96946 1.96727 1.90591 1.83207 1.85203 2.07574 2.12207 2.08504 2.02121 1.89648 1.95270 1.96654 1.87410 1.86258 1.90692 3.15641 2.96264 3.30046 2.91297 3.08853 3.27278 -0.02128 -3.13297 -3.10981 0.06169 -1.52214 1.64936 1.48827 -1.62342 0.00594 -3.09058 1.74478 -1.35174 -2.90703 0.27964 -1.58152 1.60514 1.94614 0.21854 -1.41831 -2.75759 -1.85163 3.09945 -0.22724 1.28478 2.99075 1.01134 -1.24389 -0.16219 -2.14160 1.88636 -1.73770 2.56608 0.31085 1.53926 -0.44015 -2.69538 -2.86225 -1.52258 1.79789 0.31421 -0.00253 3.13644 3.13450 -0.00972 -3.11360 -0.00108 0.03222 -3.13844 -0.03601 3.11904 3.10126 -0.02688 0.00287 -3.11314 -3.13613 0.03105 0.00020 3.13763 3.11576 -0.03000 -0.75620 -2.86216 1.32537 2.41124 0.30527 -1.79038 -0.00394 3.13146 -3.14144 -0.00605 3.11506 0.00441 -0.02063 -3.13128 -3.11943 0.01567 0.00800 -3.14009 0.00850 3.10781 -3.11983 -0.02052 0.00764 -3.13578 -3.12753 0.01223 3.11228 -0.02917 0.01764 -3.12381 -0.01049 3.13208 3.13299 -0.00763 1.06553 -3.11620 -1.01227 -2.07792 0.02353 2.12745 -0.00209 3.13854 3.13935 -0.00320 -0.00248 3.13251 -3.07708 0.05790 3.14149 -0.01940 -0.06711 3.05519 0.00414 2.13044 -2.11865 -3.13147 -1.00517 1.02892 0.13793 -3.01006 -0.11942 3.04085 -2.04558 0.07085 2.20107 1.07846 -3.08829 -0.95808 2.68130 0.54062 -1.55703 1.02676 -1.11392 3.07161 -1.38988 2.75263 0.65498 3.11597 -1.10105 1.05571 -1.39989 0.66627 2.82304 1.00154 3.06770 -1.05872 2.81133 -0.35871 0.65707 -2.51296 -1.30928 1.80387 -0.08336 3.02964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001237 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.471535e-09 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 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 42 42 44 44 44 46 46 49 49 49 7 13 32 41 42 48 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 43 44 49 45 46 53 47 48 50 51 52 2.1175 2.1549 2.0088 1.9946 2.2876 2.1404 1.3928 1.3409 1.4883 1.3928 1.0893 1.3894 1.5128 1.3912 1.0897 1.3303 1.0921 1.3923 1.3448 1.3925 1.0899 1.3305 1.3876 1.5123 1.3915 1.0905 1.0895 1.3353 1.3321 1.3371 1.3365 1.3316 1.3359 1.0902 1.4102 1.4084 1.5055 1.2659 1.2682 1.5052 1.0971 1.101 1.1012 1.1016 1.0971 1.1007 1.0959 1.5073 1.4914 1.1062 1.4853 1.1065 1.1067 1.222 1.107 1.0975 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 7 7 7 13 13 13 32 32 32 41 42 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 1 1 43 43 44 42 42 42 45 45 46 44 44 47 1 42 42 42 50 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 42 42 42 42 42 42 44 44 44 44 44 44 46 46 46 48 49 49 49 49 49 49 13 32 41 48 41 42 48 41 42 48 42 48 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 43 44 49 44 49 49 45 46 53 46 53 53 47 48 48 46 50 51 52 51 52 52 76.7911 92.955 98.9546 90.1565 88.1823 104.0595 86.6216 90.4939 86.6078 96.5357 93.8017 77.2388 121.1919 123.3174 115.4903 118.4658 121.2731 120.2609 119.919 119.1608 120.9036 117.8467 121.9761 120.1768 122.2604 121.4202 116.3186 116.7104 122.9519 120.3155 122.6756 115.9329 121.387 118.6988 121.1678 120.1324 115.0498 125.3218 119.579 119.6838 118.7935 121.5226 122.8042 117.024 120.1719 117.8359 122.0881 120.076 111.413 112.0571 110.8679 107.6346 107.1685 107.4689 110.9253 112.2562 111.0683 107.5915 107.148 107.624 117.3734 117.3944 125.127 119.1026 125.2948 115.6017 124.9786 119.3027 115.7102 126.1341 112.9602 109.1161 108.855 109.3346 109.3204 107.0833 108.928 112.8821 109.2256 109.0347 107.1156 109.4886 126.2598 89.2932 102.9438 114.1375 112.9526 115.124 118.0808 110.5973 112.8415 112.717 109.1991 104.9704 106.1141 118.9302 121.5863 119.4637 115.8068 108.6603 111.8817 112.6744 107.3778 106.7185 109.2587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A106 A107 A108 A109 A110 7 13 41 7 13 1 1 1 1 1 42 32 48 42 32 13 7 7 13 7 -1 -1 -1 -2 -2 180.8505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.7461 189.111 166.8978 176.9546 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 13 13 32 32 41 41 48 48 7 7 41 41 42 42 48 48 7 41 42 48 7 13 32 42 13 13 13 32 32 32 41 41 41 48 48 48 7 13 32 42 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 1 1 1 43 43 43 49 49 49 1 1 1 43 43 43 44 44 44 42 42 45 45 53 53 44 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 46 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 48 48 48 48 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 46 46 46 46 46 46 48 2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 43 44 49 43 44 49 43 44 49 43 44 49 46 46 46 46 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 45 46 53 45 46 53 45 46 53 50 51 52 50 51 52 50 51 52 47 48 47 48 47 48 1 -1.216 -179.5084 -178.1706 3.537 -87.2038 94.5037 85.2769 -93.0156 0.3391 -177.0794 99.9764 -77.4421 -166.5587 16.0228 -90.6159 91.9657 111.5018 12.509 -81.2701 -158.0017 -106.0783 177.5982 -13.0087 73.6244 171.3541 57.9426 -71.274 -9.3 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-60.6592 161.081 -20.5482 37.6531 -143.9762 -75.0106 103.3602 -4.7848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0510691736 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 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2.86484 2.88868 2.89520 2.90668 2.92026 2.92913 2.93892 2.95902 2.97256 2.99117 2.99694 3.00028 3.01299 3.02261 3.03434 3.04126 3.07393 3.07527 3.08145 3.08699 3.09143 3.10893 3.10999 3.11284 3.11614 3.11739 3.12157 3.12286 3.12418 3.13183 3.13431 3.14047 3.14448 3.14628 3.15282 3.15447 3.17086 3.17846 3.18605 3.19552 3.20839 3.21400 3.21716 3.25112 3.25162 3.27168 3.32127 3.34551 3.44858 3.49653 3.50546 3.50870 3.52680 3.53612 3.61200 3.61651 3.61809 3.65355 3.67518 3.68031 3.71922 3.73045 3.76095 3.77152 3.77814 3.92120 3.92172 3.96024 3.97175 4.94882 4.96565 4.97860 4.98272 5.02714 5.08706 5.09085 -7.9744 1.5020 -2.1969 8.4067 -160.2821 -159.0123 -174.8274 -3.7238 7.9906 -10.8493 4.4252 5.6950 -10.1201 -3.7238 7.9906 -10.8493 -110.5047 144.3759 -151.3277 -85.2673 64.8978 -80.3836 -51.9762 67.7881 -65.7344 35.7718 -8018.0280 -7193.4560 -1820.7872 -156.6358 247.5090 -141.3160 380.1739 138.9050 316.9728 -2682.7615 -1597.3219 -1607.7370 40.3329 5.1980 -86.3133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOC3HCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.6311,-.4545,.0507;1.2955,-.9587,-.0718;2.5102,-1.6341,-.1613;2.494,-3.0261,-.2073;1.2834,-3.7067,-.1672;.1169,-2.9534,-.0814;.1321,-1.6241,-.0332;3.4559,-1.0947,-.1975;1.2314,-4.7945,-.2048;-.8665,-3.4277,-.0557;1.1876,.5243,-.007;2.3019,1.359,.0112;-.0608,1.0212,.0499;2.1055,2.7347,.0999;3.312,.9525,-.0364;-.2405,2.3358,.1489;.8159,3.2412,.1769;-1.2694,2.6921,.2092;.6174,4.3095,.2563;3.8059,-3.777,-.267;4.6558,-3.2061,-1.1241;3.6406,-5.0434,-.6456;4.4018,-3.7905,.9299;3.314,3.6437,.1121;4.0203,3.514,-1.0151;2.9787,4.9269,.2315;4.1308,3.3431,1.1256;-3.4606,-1.8392,2.4192;-4.1102,-2.2519,3.1914;-2.5806,-.8041,2.7973;-3.5125,-2.433,1.1432;-2.8223,-2.0693,.1434;-2.5835,-.3253,4.2246;-3.3038,-.862,4.8546;-1.5731,-.4417,4.646;-2.818,.7506,4.2386;-4.4271,-3.6062,.9133;-3.82,-4.4856,.6462;-5.0401,-3.8476,1.7906;-5.0824,-3.3922,.0551;-1.7582,-.2258,2.028;-3.529,.7534,-.364;-4.0855,-.1842,-.4738;-3.2263,1.4153,-1.684;-4.1614,1.6351,-2.2326;-2.334,.5996,-2.5468;-2.2954,.8146,-3.6317;-1.6235,-.2795,-2.0826;-3.9623,1.6176,.7716;-4.867,2.1773,.4657;-4.2266,1.0265,1.6577;-3.2049,2.3666,1.0477;-2.7271,2.3957,-1.5658;/R:/0/N:49,33,37,42,44,5,17,6,16,46,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.5 0.1197076 0.0980967 0.0647405 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 607 607 607 607 607 MxSgAt= 53 MxSgA2= 53. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 607 607 607 607 607 MxSgAt= 53 MxSgA2= 53. 1 2.2295 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 0.06583 -0.00173 0.00119 -0.00053 0.00214 -0.00123 0.06335 0.00005 0.00004 0.00036 -0.00230 0.00126 0.11103 0.00048 0.00012 0.00092 0.00339 0.00071 0.00016 0.00015 -0.00013 0.00003 -0.00015 -0.00013 0.00007 0.00005 0.00005 -0.00093 0.00019 0.00640 0.00583 0.12507 0.00845 0.00027 -0.00017 -0.00017 0.00747 -0.00013 0.00023 -0.00016 0.14826 -0.18245 0.00220 0.00769 -0.00662 -0.01286 0.00183 0.11023 0.00778 -0.01018 -0.00069 -0.00233 -0.00006 34.82013 -0.97368 0.66637 -0.30063 1.20275 -0.69302 10.23471 0.10284 0.09215 0.81547 -1.29097 0.70917 17.93757 0.26978 0.26135 0.51591 1.90509 1.58055 0.35800 0.08174 -0.27194 0.06994 -0.31283 -0.07555 0.15722 0.09990 0.10593 -0.52306 0.41803 3.59660 3.27499 -37.90844 4.74892 0.59417 -0.37125 -0.37391 4.20006 -0.29095 0.50858 -0.35892 -44.93698 -102.55296 4.91884 4.32219 -14.80244 -7.22806 4.07991 -33.41102 4.37225 -22.75037 -1.54016 -5.21199 -0.13727 12.42469 -0.34743 0.23778 -0.10727 0.42917 -0.24729 3.65200 0.03670 0.03288 0.29098 -0.46065 0.25305 6.40057 0.09626 0.09325 0.18409 0.67978 0.56398 0.12774 0.02917 -0.09704 0.02496 -0.11163 -0.02696 0.05610 0.03565 0.03780 -0.18664 0.14916 1.28335 1.16860 -13.52667 1.69453 0.21201 -0.13247 -0.13342 1.49869 -0.10382 0.18148 -0.12807 -16.03463 -36.59345 1.75517 1.54227 -5.28188 -2.57915 1.45581 -11.92188 1.56013 -8.11790 -0.54957 -1.85977 -0.04898 11.61475 -0.32478 0.22228 -0.10028 0.40119 -0.23117 3.41393 0.03430 0.03074 0.27201 -0.43062 0.23655 5.98333 0.08999 0.08718 0.17209 0.63547 0.52722 0.11942 0.02727 -0.09071 0.02333 -0.10435 -0.02520 0.05244 0.03332 0.03533 -0.17447 0.13944 1.19970 1.09242 -12.64489 1.58407 0.19819 -0.12384 -0.12472 1.40099 -0.09705 0.16965 -0.11972 -14.98936 -34.20799 1.64075 1.44173 -4.93756 -2.41102 1.36091 -11.14472 1.45843 -7.58871 -0.51374 -1.73853 -0.04579 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 -2.653843 0.024212 0.006706 0.004681 0.000334 -0.001115 0.046840 0.004932 -0.000646 -0.009040 0.021958 0.007953 0.053296 0.000915 0.004685 -0.011059 0.001031 -0.011384 -0.001435 0.001366 0.000803 0.000674 0.000551 0.000943 0.001519 0.000180 0.001178 -0.003325 -0.001541 -0.012176 -0.004029 0.025043 -0.007789 -0.002610 -0.003229 -0.003779 0.001553 -0.001689 0.000386 0.003804 -0.191416 -0.259918 0.027132 0.010484 0.002826 0.002058 -0.003479 -0.128724 -0.000414 0.001610 0.003435 -0.003406 -0.001514 0.213815 -0.006881 -0.004161 0.001792 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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 2.809097 -0.006897 -0.004087 -0.004180 -0.006482 -0.013718 -0.077618 -0.001075 -0.002998 -0.006478 0.010060 0.006089 0.124550 0.004716 0.001964 0.010436 0.007660 -0.001567 0.002339 -0.001736 -0.001026 -0.001438 -0.001044 0.001948 0.001528 0.001397 0.001482 0.014548 0.003447 0.014860 0.025749 0.203117 0.000513 0.000724 -0.000094 -0.000299 0.010866 0.004553 0.003798 0.005658 0.038182 0.203092 -0.031456 -0.013891 -0.006017 -0.005457 -0.001724 0.012506 -0.003958 -0.003158 -0.007841 -0.009841 -0.008946 0.177878 0.004279 0.000532 0.001681 -0.000584 0.000853 0.009425 0.000897 0.000005 -0.000711 0.002034 0.001131 0.008815 -0.000402 0.000621 -0.000388 0.000072 0.000590 -0.000054 0.000344 -0.000154 0.000131 0.000307 0.000137 -0.000296 0.000007 0.000591 -0.007799 -0.003919 -0.018709 -0.011580 0.078000 0.000079 -0.001532 0.002598 -0.002221 -0.000658 -0.000248 -0.001746 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0.000463110 0.027860848 0.004998606 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 2.3302 2.4946 2.5511 2.5969 2.6460 2.6794 2.6990 2.7101 2.7135 2.7135 2.7113 2.7082 2.7056 2.7040 2.7036 2.7103 2.7260 2.7182 2.6951 2.7141 2.7160 2.6989 2.7122 2.7158 2.7193 2.7203 2.7182 2.7162 2.7176 2.7223 2.7193 2.7220 2.7217 2.7227 2.7228 2.7231 2.7238 2.7229 2.7224 2.7218 2.7221 2.7222 2.7226 2.7225 2.7225 2.7223 open 1 1 1 -3127.31620675090 -3127.31620716859 -0.000000417690 -3127.31620719514 -0.000000026554 -3127.31620719614 -0.000000000996 -3127.31620719681 -0.000000000678 -3127.31620719711 -0.000000000297 -3127.31620719721 -0.000000000098 -3127.31620719731 -0.000000000100 -3127.31620719733 -0.000000000024 -3127.31620719728 0.000000000052 -3127.31620719741 -0.000000000125 -3127.31620719742 -0.000000000011 -3127.31620719742 -0.000000000001 -3127.31620719739 0.000000000025 -3127.31620719741 -0.000000000021 -3127.31620719739 0.000000000024 -3127.31620719739 0.000000000003 -3127.31620719737 0.000000000022 -3127.31620719732 0.000000000045 -3127.31620719741 -0.000000000095 -3127.31620719740 0.000000000018 -3127.31620719747 -0.000000000077 -3127.31620719741 0.000000000066 -3127.31620719743 -0.000000000020 -3127.31620719747 -0.000000000039 -3127.31620719737 0.000000000098 -3127.31620720 26 2.7222 3.109884323866e+03 -1.596044581677e+04 5.420159002206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526427728 LenY= 7526047656 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.7222 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 0.06743 -0.00317 0.00202 -0.00050 0.00335 -0.00128 0.10756 0.00014 0.00010 0.00068 -0.00285 0.00135 0.08991 -0.00037 0.00010 -0.00077 0.00327 0.00064 0.00008 0.00013 -0.00007 0.00003 -0.00017 0.00010 -0.00010 0.00004 -0.00010 0.00044 -0.00000 0.00245 0.00162 0.09500 0.00685 0.00022 -0.00017 -0.00015 0.00609 -0.00014 0.00019 -0.00015 0.11141 -0.18505 0.00496 0.02230 -0.01700 -0.01921 0.00150 0.07392 0.02098 -0.02238 -0.00165 -0.00706 -0.00155 35.66559 -1.78039 1.13602 -0.28064 1.88397 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AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOC3HCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.6311,-.4545,.0507;1.2955,-.9587,-.0718;2.5102,-1.6341,-.1613;2.494,-3.0261,-.2073;1.2834,-3.7067,-.1672;.1169,-2.9534,-.0814;.1321,-1.6241,-.0332;3.4559,-1.0947,-.1975;1.2314,-4.7945,-.2048;-.8665,-3.4277,-.0557;1.1876,.5243,-.007;2.3019,1.359,.0112;-.0608,1.0212,.0499;2.1055,2.7347,.0999;3.312,.9525,-.0364;-.2405,2.3358,.1489;.8159,3.2412,.1769;-1.2694,2.6921,.2092;.6174,4.3095,.2563;3.8059,-3.777,-.267;4.6558,-3.2061,-1.1241;3.6406,-5.0434,-.6456;4.4018,-3.7905,.9299;3.314,3.6437,.1121;4.0203,3.514,-1.0151;2.9787,4.9269,.2315;4.1308,3.3431,1.1256;-3.4606,-1.8392,2.4192;-4.1102,-2.2519,3.1914;-2.5806,-.8041,2.7973;-3.5125,-2.433,1.1432;-2.8223,-2.0693,.1434;-2.5835,-.3253,4.2246;-3.3038,-.862,4.8546;-1.5731,-.4417,4.646;-2.818,.7506,4.2386;-4.4271,-3.6062,.9133;-3.82,-4.4856,.6462;-5.0401,-3.8476,1.7906;-5.0824,-3.3922,.0551;-1.7582,-.2258,2.028;-3.529,.7534,-.364;-4.0855,-.1842,-.4738;-3.2263,1.4153,-1.684;-4.1614,1.6351,-2.2326;-2.334,.5996,-2.5468;-2.2954,.8146,-3.6317;-1.6235,-.2795,-2.0826;-3.9623,1.6176,.7716;-4.867,2.1773,.4657;-4.2266,1.0265,1.6577;-3.2049,2.3666,1.0477;-2.7271,2.3957,-1.5658;/R:/0/N:49,33,37,42,44,5,17,6,16,46,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.5 Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOC3HCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.6311,-.4545,.0507;1.2955,-.9587,-.0718;2.5102,-1.6341,-.1613;2.494,-3.0261,-.2073;1.2834,-3.7067,-.1672;.1169,-2.9534,-.0814;.1321,-1.6241,-.0332;3.4559,-1.0947,-.1975;1.2314,-4.7945,-.2048;-.8665,-3.4277,-.0557;1.1876,.5243,-.007;2.3019,1.359,.0112;-.0608,1.0212,.0499;2.1055,2.7347,.0999;3.312,.9525,-.0364;-.2405,2.3358,.1489;.8159,3.2412,.1769;-1.2694,2.6921,.2092;.6174,4.3095,.2563;3.8059,-3.777,-.267;4.6558,-3.2061,-1.1241;3.6406,-5.0434,-.6456;4.4018,-3.7905,.9299;3.314,3.6437,.1121;4.0203,3.514,-1.0151;2.9787,4.9269,.2315;4.1308,3.3431,1.1256;-3.4606,-1.8392,2.4192;-4.1102,-2.2519,3.1914;-2.5806,-.8041,2.7973;-3.5125,-2.433,1.1432;-2.8223,-2.0693,.1434;-2.5835,-.3253,4.2246;-3.3038,-.862,4.8546;-1.5731,-.4417,4.646;-2.818,.7506,4.2386;-4.4271,-3.6062,.9133;-3.82,-4.4856,.6462;-5.0401,-3.8476,1.7906;-5.0824,-3.3922,.0551;-1.7582,-.2258,2.028;-3.529,.7534,-.364;-4.0855,-.1842,-.4738;-3.2263,1.4153,-1.684;-4.1614,1.6351,-2.2326;-2.334,.5996,-2.5468;-2.2954,.8146,-3.6317;-1.6235,-.2795,-2.0826;-3.9623,1.6176,.7716;-4.867,2.1773,.4657;-4.2266,1.0265,1.6577;-3.2049,2.3666,1.0477;-2.7271,2.3957,-1.5658;/R:/0/N:49,33,37,42,44,5,17,6,16,46,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.5 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_T.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 42 42 44 44 44 46 46 49 49 49 7 13 32 41 42 48 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 43 44 49 45 46 53 47 48 50 51 52 2.1175 2.1549 2.0088 1.9946 2.2876 2.1404 1.3928 1.3409 1.4883 1.3928 1.0893 1.3894 1.5128 1.3912 1.0897 1.3303 1.0921 1.3923 1.3448 1.3925 1.0899 1.3305 1.3876 1.5123 1.3915 1.0905 1.0895 1.3353 1.3321 1.3371 1.3365 1.3316 1.3359 1.0902 1.4102 1.4084 1.5055 1.2659 1.2682 1.5052 1.0971 1.101 1.1012 1.1016 1.0971 1.1007 1.0959 1.5073 1.4914 1.1062 1.4853 1.1065 1.1067 1.222 1.107 1.0975 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 7 7 7 13 13 13 32 32 32 41 42 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 1 1 43 43 44 42 42 42 45 45 46 44 44 47 1 42 42 42 50 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 42 42 42 42 42 42 44 44 44 44 44 44 46 46 46 48 49 49 49 49 49 49 13 32 41 48 41 42 48 41 42 48 42 48 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 43 44 49 44 49 49 45 46 53 46 53 53 47 48 48 46 50 51 52 51 52 52 76.7911 92.955 98.9546 90.1565 88.1823 104.0595 86.6216 90.4939 86.6078 96.5357 93.8017 77.2388 121.1919 123.3174 115.4903 118.4658 121.2731 120.2609 119.919 119.1608 120.9036 117.8467 121.9761 120.1768 122.2604 121.4202 116.3186 116.7104 122.9519 120.3155 122.6756 115.9329 121.387 118.6988 121.1678 120.1324 115.0498 125.3218 119.579 119.6838 118.7935 121.5226 122.8042 117.024 120.1719 117.8359 122.0881 120.076 111.413 112.0571 110.8679 107.6346 107.1685 107.4689 110.9253 112.2562 111.0683 107.5915 107.148 107.624 117.3734 117.3944 125.127 119.1026 125.2948 115.6017 124.9786 119.3027 115.7102 126.1341 112.9602 109.1161 108.855 109.3346 109.3204 107.0833 108.928 112.8821 109.2256 109.0347 107.1156 109.4886 126.2598 89.2932 102.9438 114.1375 112.9526 115.124 118.0808 110.5973 112.8415 112.717 109.1991 104.9704 106.1141 118.9302 121.5863 119.4637 115.8068 108.6603 111.8817 112.6744 107.3778 106.7185 109.2587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A106 A107 A108 A109 A110 A111 7 13 41 7 13 41 1 1 1 1 1 1 42 32 48 42 32 48 13 7 7 13 7 7 -1 -1 -1 -2 -2 -2 180.8505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7461 189.111 166.8978 176.9546 187.5193 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 13 13 32 32 41 41 48 48 7 7 41 41 42 42 48 48 7 41 42 48 7 13 32 42 13 13 13 32 32 32 41 41 41 48 48 48 7 13 32 42 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 1 1 1 43 43 43 49 49 49 1 1 1 43 43 43 44 44 44 42 42 45 45 53 53 44 47 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 46 46 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 48 48 48 48 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 46 46 46 46 46 46 48 48 2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 43 44 49 43 44 49 43 44 49 43 44 49 46 46 46 46 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 45 46 53 45 46 53 45 46 53 50 51 52 50 51 52 50 51 52 47 48 47 48 47 48 1 1 -1.216 -179.5084 -178.1706 3.537 -87.2038 94.5037 85.2769 -93.0156 0.3391 -177.0794 99.9764 -77.4421 -166.5587 16.0228 -90.6159 91.9657 111.5018 12.509 -81.2701 -158.0017 -106.0783 177.5982 -13.0087 73.6244 171.3541 57.9426 -71.274 -9.3 -122.7114 108.0719 -99.5701 147.0184 17.8017 88.1889 -25.2225 -154.4392 -163.9899 -87.2318 103.0178 18.0096 -0.1469 179.703 179.5912 -0.5589 -178.4011 -0.0609 1.8414 -179.8185 -2.0596 178.7111 177.6922 -1.5371 0.1662 -178.3668 -179.6854 1.7816 0.0119 179.7731 178.5189 -1.72 -43.3284 -163.9923 75.9351 138.1535 17.4896 -102.583 -0.2272 179.4169 -179.9929 -0.3487 178.4871 0.254 -1.1741 -179.4072 -178.7308 0.897 0.4573 -179.915 0.4865 178.0647 -178.7535 -1.1754 0.4381 -179.6662 -179.1936 0.7022 178.3216 -1.6706 1.0108 -178.9813 -0.6008 179.4549 179.5063 -0.4379 61.0518 -178.5442 -57.9983 -119.0545 1.3496 121.8955 -0.1203 179.8251 179.8716 -0.183 -0.1441 179.4784 -176.3065 3.3161 179.9934 -1.1103 -3.845 175.0513 0.2548 122.0842 -121.371 -179.4037 -57.5742 58.9706 7.8964 -172.4692 -6.8334 174.2348 -117.2088 4.054 126.1059 61.7875 -176.9497 -54.8978 153.6267 30.9769 -89.2112 58.8318 -63.818 175.9939 -79.6328 157.7175 37.5293 178.535 -63.0829 60.4907 -80.2082 38.1739 161.7475 57.3851 175.7672 -60.6592 161.081 -20.5482 37.6531 -143.9762 -75.0106 103.3602 -4.7848 173.5775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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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. 0.00052 0.00062 0.00085 0.00108 0.00137 0.00226 0.00290 0.00324 0.00378 0.00462 0.00547 0.00662 0.00879 0.00893 0.01066 0.01172 0.01339 0.01496 0.01619 0.01689 0.01702 0.01756 0.01880 0.01940 0.02028 0.02151 0.02162 0.02295 0.02327 0.02401 0.02520 0.02569 0.02655 0.02710 0.02807 0.03034 0.03070 0.03160 0.03288 0.03519 0.03569 0.03720 0.04009 0.04184 0.04355 0.04809 0.05045 0.05136 0.05176 0.05486 0.05499 0.05656 0.06205 0.06754 0.07322 0.07703 0.09018 0.09165 0.09530 0.10163 0.11212 0.11400 0.11795 0.11889 0.11929 0.12036 0.12072 0.12279 0.12522 0.12671 0.12757 0.13346 0.13413 0.13555 0.13727 0.13767 0.13879 0.14135 0.14150 0.14269 0.14674 0.14959 0.16556 0.18551 0.19480 0.19625 0.19790 0.20076 0.20354 0.20551 0.20863 0.21389 0.21786 0.22376 0.23960 0.24338 0.24562 0.25426 0.26273 0.26374 0.26890 0.27154 0.27852 0.28586 0.28795 0.29926 0.30978 0.31725 0.32426 0.33244 0.33458 0.33653 0.33778 0.34059 0.34460 0.34496 0.34595 0.34642 0.34685 0.35303 0.35379 0.35458 0.35687 0.36738 0.36945 0.37252 0.37316 0.37328 0.37629 0.38086 0.38205 0.38304 0.38922 0.39390 0.39412 0.40684 0.41612 0.42922 0.43226 0.45800 0.46727 0.47708 0.50145 0.50672 0.52303 0.53002 0.56633 0.56725 0.57167 0.57438 0.59627 0.68891 0.77123 Angle between quadratic step and forces= 65.74 degrees. 1 2 0.00032764 0.00000008 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 4.00142 4.07216 3.79606 3.76918 4.32301 4.04484 2.63200 2.53385 2.81248 2.63204 2.05855 2.62553 2.85871 2.62898 2.05923 2.51385 2.06384 2.63116 2.54137 2.63140 2.05961 2.51428 2.62218 2.85786 2.62962 2.06082 2.05888 2.52334 2.51722 2.52669 2.52559 2.51632 2.52453 2.06025 2.66483 2.66153 2.84500 2.39229 2.39653 2.84447 2.07317 2.08052 2.08104 2.08165 2.07330 2.07998 2.07086 2.84840 2.81833 2.09039 2.80672 2.09106 2.09129 2.30921 2.09192 2.07394 2.07935 1.34026 1.62237 1.72708 1.57353 1.53907 1.81618 1.51183 1.57942 1.51159 1.68487 1.63715 1.34807 2.11520 2.15229 2.01569 2.06762 2.11661 2.09895 2.09298 2.07975 2.11017 2.05681 2.12888 2.09748 2.13385 2.11918 2.03014 2.03698 2.14592 2.09990 2.14109 2.02341 2.11860 2.07169 2.11478 2.09671 2.00800 2.18728 2.08705 2.08888 2.07334 2.12097 2.14334 2.04245 2.09739 2.05662 2.13084 2.09572 1.94452 1.95576 1.93501 1.87858 1.87044 1.87569 1.93601 1.95924 1.93851 1.87783 1.87009 1.87839 2.04855 2.04892 2.18388 2.07873 2.18681 2.01763 2.18129 2.08222 2.01952 2.20145 1.97153 1.90444 1.89988 1.90825 1.90800 1.86896 1.90115 1.97016 1.90635 1.90301 1.86952 1.91094 2.20365 1.55846 1.79671 1.99208 1.97139 2.00929 2.06090 1.93029 1.96946 1.96728 1.90588 1.83208 1.85204 2.07572 2.12208 2.08503 2.02121 1.89648 1.95270 1.96654 1.87410 1.86259 1.90692 3.15644 2.96263 3.30061 2.91292 3.08844 3.27283 -0.02122 -3.13301 -3.10966 0.06173 -1.52199 1.64940 1.48836 -1.62343 0.00592 -3.09062 1.74492 -1.35162 -2.90700 0.27965 -1.58154 1.60510 1.94607 0.21832 -1.41843 -2.75765 -1.85142 3.09967 -0.22704 1.28499 2.99069 1.01129 -1.24397 -0.16232 -2.14172 1.88621 -1.73783 2.56596 0.31070 1.53919 -0.44022 -2.69547 -2.86216 -1.52248 1.79800 0.31433 -0.00256 3.13641 3.13446 -0.00975 -3.11369 -0.00106 0.03214 -3.13842 -0.03595 3.11910 3.10131 -0.02683 0.00290 -3.11309 -3.13610 0.03110 0.00021 3.13763 3.11574 -0.03002 -0.75622 -2.86221 1.32532 2.41123 0.30525 -1.79041 -0.00397 3.13142 -3.14147 -0.00609 3.11519 0.00443 -0.02049 -3.13125 -3.11944 0.01565 0.00798 -3.14011 0.00849 3.10781 -3.11984 -0.02051 0.00765 -3.13577 -3.12752 0.01226 3.11230 -0.02916 0.01764 -3.12381 -0.01049 3.13208 3.13298 -0.00764 1.06555 -3.11618 -1.01226 -2.07789 0.02355 2.12748 -0.00210 3.13854 3.13935 -0.00319 -0.00252 3.13249 -3.07713 0.05788 3.14148 -0.01938 -0.06711 3.05522 0.00445 2.13077 -2.11832 -3.13118 -1.00486 1.02923 0.13782 -3.01016 -0.11927 3.04097 -2.04568 0.07076 2.20096 1.07840 -3.08835 -0.95815 2.68129 0.54065 -1.55703 1.02681 -1.11383 3.07167 -1.38985 2.75269 0.65501 3.11602 -1.10100 1.05576 -1.39990 0.66626 2.82303 1.00156 3.06772 -1.05870 2.81139 -0.35863 0.65717 -2.51286 -1.30918 1.80398 -0.08351 3.02950 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-2.51317 -1.30946 1.80366 -0.08319 3.02978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.002108 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.265729e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 53 53 53 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0484896216 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.1197076 0.0980967 0.0647405 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 607 607 607 607 607 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -3127.31620719739 -3127.31620720 1 2.7222 3.109884323709e+03 -1.596044581686e+04 5.420159002453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526427728 LenY= 7526047656 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.7222 Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 16341 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.18D-13 1.00D-09 XBig12= 3.15D+02 6.70D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.18D-13 1.00D-09 XBig12= 2.73D+01 9.82D-01. 159 vectors produced by pass 2 Test12= 1.18D-13 1.00D-09 XBig12= 7.76D-01 1.05D-01. 159 vectors produced by pass 3 Test12= 1.18D-13 1.00D-09 XBig12= 1.24D-02 1.34D-02. 159 vectors produced by pass 4 Test12= 1.18D-13 1.00D-09 XBig12= 1.76D-04 1.54D-03. 159 vectors produced by pass 5 Test12= 1.18D-13 1.00D-09 XBig12= 2.58D-06 2.09D-04. 159 vectors produced by pass 6 Test12= 1.18D-13 1.00D-09 XBig12= 3.10D-08 1.71D-05. 116 vectors produced by pass 7 Test12= 1.18D-13 1.00D-09 XBig12= 2.85D-10 1.38D-06. 29 vectors produced by pass 8 Test12= 1.18D-13 1.00D-09 XBig12= 2.49D-12 1.24D-07. 3 vectors produced by pass 9 Test12= 1.18D-13 1.00D-09 XBig12= 2.44D-14 1.37D-08. 1 vectors produced by pass 10 Test12= 1.18D-13 1.00D-09 XBig12= 2.64D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1262 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.81 Bohr**3. 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Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 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chk=2_T.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 53 53 53 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0484896216 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1197076 0.0980967 0.0647405 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1481 1481 1481 1481 1481 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -3128.59261462448 -3128.80820060715 -0.215585982665 -3129.47185511470 -0.663654507551 -3129.47280022536 -0.000945110662 -3129.47299056994 -0.000190344575 -3129.47305842125 -0.000067851311 -3129.47306305934 -0.000004638094 -3129.47306427519 -0.000001215851 -3129.47306470296 -0.000000427768 -3129.47306507243 -0.000000369471 -3129.47306541453 -0.000000342094 -3129.47306563054 -0.000000216011 -3129.47306574497 -0.000000114435 -3129.47306584188 -0.000000096910 -3129.47306599509 -0.000000153208 -3129.47306625684 -0.000000261745 -3129.47306672454 -0.000000467709 -3129.47306720899 -0.000000484441 -3129.47306755016 -0.000000341173 -3129.47306772149 -0.000000171330 -3129.47306785702 -0.000000135536 -3129.47306794729 -0.000000090268 -3129.47306800492 -0.000000057631 -3129.47306803127 -0.000000026345 -3129.47306805876 -0.000000027490 -3129.47306807854 -0.000000019778 -3129.47306810064 -0.000000022102 -3129.47306811132 -0.000000010685 -3129.47306811439 -0.000000003061 -3129.47306811510 -0.000000000710 -3129.47306811525 -0.000000000150 -3129.47306811537 -0.000000000123 -3129.47306812 33 2.7235 3.119452215624e+03 -1.597434357850e+04 5.422332011263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7522473356 LenY= 7520124800 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.7235 -3129.47306811532 -3129.47306812 2.7235 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 0.02007 -0.00239 0.00146 -0.00017 0.00259 -0.00061 0.08546 0.00017 0.00012 0.00069 -0.00227 0.00098 0.07108 -0.00013 0.00012 -0.00020 0.00255 0.00068 0.00010 0.00009 -0.00005 0.00003 -0.00013 0.00007 -0.00008 0.00004 -0.00007 0.00019 -0.00001 0.00237 0.00165 0.07160 0.00557 0.00026 -0.00020 -0.00017 0.00494 -0.00018 0.00023 -0.00017 0.08468 -0.08362 0.00433 0.01626 -0.01842 -0.01540 0.00164 0.05675 0.01425 -0.02451 -0.00175 -0.00767 -0.00156 10.61626 -1.34415 0.82168 -0.09477 1.45480 -0.34145 13.80696 0.37349 0.27383 1.54987 -1.27727 0.55192 11.48369 -0.07430 0.26176 -0.11019 1.43136 1.51383 0.23376 0.05099 -0.10186 0.06979 -0.26445 0.03974 -0.16323 0.08885 -0.15535 0.10846 -0.02303 1.33127 0.92707 -21.70058 3.12852 0.57486 -0.45673 -0.38953 2.77445 -0.39723 0.51363 -0.38170 -25.66564 -47.00128 9.67148 9.13965 -41.17727 -8.65812 3.67601 -17.20038 8.01072 -54.77534 -3.91282 -17.13816 -3.47859 3.78815 -0.47963 0.29320 -0.03382 0.51911 -0.12184 4.92667 0.13327 0.09771 0.55303 -0.45576 0.19694 4.09767 -0.02651 0.09340 -0.03932 0.51074 0.54017 0.08341 0.01819 -0.03635 0.02490 -0.09436 0.01418 -0.05824 0.03170 -0.05543 0.03870 -0.00822 0.47503 0.33080 -7.74331 1.11633 0.20512 -0.16297 -0.13899 0.98999 -0.14174 0.18327 -0.13620 -9.15814 -16.77123 3.45103 3.26126 -14.69308 -3.08943 1.31169 -6.13752 2.85843 -19.54520 -1.39619 -6.11532 -1.24125 3.54120 -0.44836 0.27408 -0.03161 0.48527 -0.11389 4.60551 0.12458 0.09134 0.51698 -0.42605 0.18410 3.83055 -0.02478 0.08731 -0.03676 0.47745 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2.62691 2.63529 2.63691 2.64895 2.65482 2.65740 2.67011 2.67529 2.68523 2.69246 2.70076 2.70812 2.71058 2.71284 2.72087 2.72833 2.73513 2.74611 2.74863 2.75002 2.76097 2.76839 2.76985 2.77406 2.77895 2.79085 2.80440 2.81102 2.81701 2.82000 2.82449 2.82716 2.83222 2.83604 2.83972 2.84411 2.85130 2.85744 2.86050 2.86584 2.87527 2.87890 2.88609 2.88801 2.89281 2.89852 2.90004 2.90450 2.91009 2.91142 2.91227 2.91649 2.92189 2.92485 2.92720 2.93400 2.93771 2.94576 2.94901 2.95327 2.95649 2.96399 2.96598 2.97272 2.97593 2.98117 2.98645 2.99061 2.99178 2.99942 3.00392 3.00772 3.00991 3.01784 3.02248 3.02651 3.02770 3.03195 3.03441 3.04374 3.04630 3.04844 3.05403 3.05807 3.05924 3.06099 3.06547 3.06877 3.07747 3.08102 3.08631 3.09087 3.09697 3.10060 3.10544 3.10675 3.11234 3.11627 3.11923 3.12405 3.12648 3.13645 3.13758 3.14434 3.14673 3.15215 3.15677 3.16322 3.16670 3.16965 3.17639 3.17969 3.18572 3.18644 3.19063 3.19473 3.19879 3.20351 3.20590 3.21006 3.21724 3.21874 3.22381 3.22728 3.23051 3.23536 3.23766 3.24078 3.24726 3.25000 3.25070 3.25935 3.26796 3.26928 3.27466 3.27614 3.28039 3.28238 3.28630 3.29695 3.29748 3.30338 3.30877 3.31025 3.31640 3.32238 3.32578 3.33196 3.33440 3.33860 3.34523 3.34717 3.34885 3.35574 3.35821 3.36291 3.36945 3.37766 3.38008 3.39029 3.39391 3.39761 3.40040 3.40342 3.40637 3.41228 3.41472 3.42076 3.42361 3.43234 3.43941 3.44367 3.44417 3.45512 3.46151 3.46693 3.47002 3.47731 3.47937 3.48730 3.49285 3.50048 3.50161 3.50517 3.50687 3.51370 3.51635 3.52608 3.53153 3.54054 3.54887 3.55239 3.55437 3.56096 3.56262 3.57259 3.57503 3.57791 3.57942 3.58219 3.58664 3.58900 3.59181 3.59590 3.60155 3.60281 3.60550 3.61326 3.61843 3.62088 3.62586 3.63016 3.63332 3.63643 3.64092 3.64479 3.64911 3.65768 3.66650 3.66824 3.67130 3.68284 3.68335 3.69186 3.69641 3.70337 3.70894 3.71546 3.71856 3.72781 3.73484 3.74048 3.74379 3.74434 3.75209 3.76180 3.76494 3.76771 3.77717 3.78166 3.78494 3.79326 3.79761 3.80234 3.81094 3.81824 3.82195 3.82616 3.83007 3.83336 3.85984 3.86558 3.87283 3.87869 3.88653 3.89352 3.89654 3.90097 3.90619 3.90947 3.91887 3.92278 3.92871 3.93551 3.94463 3.94961 3.95239 3.95497 3.96111 3.96454 3.96893 3.97568 3.97897 3.98102 3.98364 3.98579 3.99343 3.99808 4.00581 4.00671 4.00946 4.01059 4.01449 4.01856 4.02421 4.02723 4.03527 4.03858 4.04230 4.04740 4.05516 4.06455 4.06767 4.06848 4.07266 4.08156 4.08417 4.08760 4.08877 4.09438 4.10169 4.10637 4.10765 4.11310 4.11607 4.11983 4.12677 4.12837 4.13357 4.14365 4.14625 4.15024 4.15465 4.15657 4.16344 4.16932 4.18044 4.18769 4.18846 4.19052 4.19228 4.19410 4.19645 4.20320 4.21029 4.21306 4.22136 4.22747 4.23156 4.24160 4.24349 4.25478 4.25658 4.25768 4.27009 4.28010 4.28710 4.29377 4.30039 4.30656 4.30963 4.31755 4.32357 4.32658 4.33620 4.34242 4.34798 4.35460 4.36027 4.36997 4.37522 4.38109 4.39012 4.39931 4.41217 4.41585 4.43486 4.44451 4.44618 4.45663 4.45868 4.46218 4.46545 4.46654 4.47791 4.48331 4.48821 4.49478 4.50372 4.50513 4.51276 4.51910 4.52159 4.52373 4.52985 4.54249 4.54303 4.55204 4.55640 4.56402 4.57204 4.58831 4.59598 4.61463 4.61712 4.62384 4.64145 4.65291 4.65844 4.66163 4.67172 4.68705 4.68912 4.70535 4.71275 4.73469 4.75006 4.75690 4.76269 4.77571 4.77864 4.78968 4.79690 4.79851 4.81397 4.81651 4.82065 4.83476 4.84202 4.84625 4.85584 4.86843 4.87168 4.87561 4.90433 4.91084 4.92060 4.92262 4.92402 4.93603 4.94412 4.96054 4.96594 4.97233 4.97488 4.97990 4.98178 4.99099 4.99757 5.01917 5.02900 5.04459 5.05202 5.06201 5.07154 5.08102 5.08670 5.09467 5.10057 5.10311 5.11717 5.12410 5.13736 5.15615 5.16008 5.16946 5.17511 5.18508 5.19020 5.19211 5.20602 5.21411 5.22261 5.23698 5.24335 5.24635 5.24735 5.26669 5.27195 5.27602 5.29197 5.29485 5.30221 5.30431 5.30957 5.31856 5.32051 5.32915 5.33206 5.34562 5.35003 5.35204 5.35983 5.37212 5.38153 5.39458 5.40047 5.40216 5.41607 5.42101 5.42997 5.44142 5.44421 5.45069 5.45303 5.45760 5.46609 5.47392 5.49048 5.49158 5.50143 5.50753 5.52541 5.53302 5.54870 5.55725 5.56621 5.57096 5.57699 5.58791 5.60229 5.60994 5.62021 5.62463 5.63336 5.65791 5.66558 5.68040 5.69277 5.69910 5.70454 5.71529 5.72427 5.73673 5.74235 5.75378 5.76164 5.76795 5.77540 5.80082 5.82458 5.83666 5.86707 5.87332 5.89132 5.90871 5.91665 5.94276 5.97770 6.07040 6.09148 6.09582 6.11315 6.13753 6.16610 6.17766 6.23333 6.24835 6.33093 6.42998 6.43661 6.50062 6.56232 6.57937 6.61367 6.62481 6.68989 6.73620 6.79899 6.82183 6.84556 6.86927 6.87190 6.89779 6.91042 6.91334 6.91378 6.91656 6.92066 6.92203 6.92723 6.92806 6.92958 6.93290 6.93619 6.94061 6.94475 6.94649 6.94844 6.95076 6.95485 6.97227 6.98918 7.00932 7.04937 7.05430 7.05485 7.06211 7.08164 7.09286 7.13135 7.13695 7.16075 7.16813 7.17512 7.20545 7.21454 7.21621 7.28451 7.30300 7.32350 7.39995 7.43861 7.43961 7.45181 7.45509 7.51008 7.52019 7.58638 7.59733 7.67281 7.68356 7.70479 7.71070 8.35370 8.36069 8.38549 8.38699 8.39502 8.39927 8.53462 8.54145 8.55522 8.56737 8.64883 8.65783 8.76395 8.77009 8.84321 8.84913 8.86116 8.87319 8.96382 8.97502 9.01990 9.02896 9.06379 9.06726 9.08048 9.08142 9.17200 9.18122 9.23091 9.23845 10.09148 10.09619 10.10048 10.10630 10.11215 10.11953 10.13299 10.14828 10.16159 10.65331 10.70466 10.72361 10.75409 10.84834 10.88282 10.92914 22.87032 22.99826 23.00270 23.04005 23.12002 23.16247 23.21261 23.21965 23.24710 23.31681 23.36482 23.40031 23.41411 23.43971 23.53383 23.58101 23.68990 23.70589 23.73564 23.76655 23.81087 32.93660 33.09480 44.23781 44.39612 44.52069 57.22786 57.27830 57.33119 57.35656 57.45519 57.51029 -8.9824 2.8506 -2.4646 9.7408 -156.7511 -162.6812 -175.6541 -8.0250 5.2318 -9.3990 8.2777 2.3476 -10.6253 -8.0250 5.2318 -9.3990 -176.1387 156.9888 -142.8959 -99.1121 76.6433 -60.0672 -71.9481 77.7481 -43.3649 31.8750 -9063.4154 -7224.4380 -2037.9483 -141.8951 609.8783 -177.4960 144.6193 559.4640 85.0009 -2917.8530 -1787.6822 -1672.3172 -73.2946 167.4313 -87.1790 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3129.4730681 S2=2.723492 S2-1=0. S2A=2.012832 RMSD=1.962e-09 Dipole=-3.7100319,1.7354206,-1.368541 Quadrupole=6.1542632,1.7453703,-7.8996335,-5.9663592,3.8896937,-6.987902 PG=C01 [X(C21H20Co1F6N2O3)] 0 -1.63106049 -0.4544854057 0.0506675167 0 1.2954917903 -0.9586581649 -0.0717553034 0 2.5102273127 -1.6341476748 -0.1612782917 0 2.4939724492 -3.0261094598 -0.2072856348 0 1.2833845992 -3.7067072232 -0.1671819375 0 0.1169239386 -2.9534273648 -0.0813676696 0 0.1320580208 -1.6241122551 -0.033181536 0 3.4559198434 -1.0946974199 -0.1975211491 0 1.2314233371 -4.7945166121 -0.2047603652 0 -0.8665118123 -3.4277250416 -0.055660583 0 1.1875973043 0.5243095495 -0.0069654375 0 2.3018739655 1.3589906467 0.0112147996 0 -0.0607672481 1.0212343088 0.0498953142 0 2.1054649945 2.7346918383 0.0999003169 0 3.3120022361 0.9524760811 -0.0364194026 0 -0.2404936299 2.3358177872 0.1488942342 0 0.8158930031 3.2411500019 0.1769475575 0 -1.2694254075 2.6921048061 0.2091866139 0 0.6174389814 4.3094950654 0.2562966534 0 3.805851786 -3.7770227333 -0.2669604335 0 4.6557781471 -3.2061433831 -1.124123502 0 3.6405905314 -5.0433915289 -0.64560355 0 4.4018194586 -3.7904552686 0.9298631281 0 3.3140058181 3.6437449604 0.1121059422 0 4.0202994377 3.5139834501 -1.0150580831 0 2.9787346707 4.9268858932 0.2314802001 0 4.1308331848 3.3431398442 1.1255773734 0 -3.4605726782 -1.8391511148 2.4192181414 0 -4.110152638 -2.2519010237 3.1914231976 0 -2.5805888873 -0.8041289318 2.7972780563 0 -3.512545739 -2.4329822896 1.1431659502 0 -2.8222729885 -2.0693100293 0.1433786495 0 -2.5835302097 -0.3253470677 4.2246253741 0 -3.3037695563 -0.8620186903 4.8545534408 0 -1.5730762329 -0.4416695785 4.6460169885 0 -2.8179922721 0.7505513728 4.2386288279 0 -4.427145366 -3.6061675885 0.9132653741 0 -3.8199725712 -4.4856374325 0.646212231 0 -5.0401199394 -3.8475746313 1.7905947307 0 -5.0823722114 -3.392219124 0.0551299221 0 -1.7581733867 -0.2258073397 2.0279983942 0 -3.5290347921 0.7534060637 -0.3640364136 0 -4.085486471 -0.184249036 -0.4738243443 0 -3.2263411978 1.4152965466 -1.6839823453 0 -4.1614172421 1.6350741312 -2.2326019239 0 -2.3340404698 0.599603377 -2.5467797323 0 -2.2954323042 0.8146035118 -3.6316681122 0 -1.6234536502 -0.2795060949 -2.0825901845 0 -3.9622837275 1.6175918302 0.7716333534 0 -4.8670088643 2.1773378799 0.4656867197 0 -4.2265817056 1.0264835403 1.6577476925 0 -3.204928862 2.3665784051 1.0476591096 0 -2.7270742595 2.395709617 -1.5658398685 Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOC3HCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.6311,-.4545,.0507;1.2955,-.9587,-.0718;2.5102,-1.6341,-.1613;2.494,-3.0261,-.2073;1.2834,-3.7067,-.1672;.1169,-2.9534,-.0814;.1321,-1.6241,-.0332;3.4559,-1.0947,-.1975;1.2314,-4.7945,-.2048;-.8665,-3.4277,-.0557;1.1876,.5243,-.007;2.3019,1.359,.0112;-.0608,1.0212,.0499;2.1055,2.7347,.0999;3.312,.9525,-.0364;-.2405,2.3358,.1489;.8159,3.2412,.1769;-1.2694,2.6921,.2092;.6174,4.3095,.2563;3.8059,-3.777,-.267;4.6558,-3.2061,-1.1241;3.6406,-5.0434,-.6456;4.4018,-3.7905,.9299;3.314,3.6437,.1121;4.0203,3.514,-1.0151;2.9787,4.9269,.2315;4.1308,3.3431,1.1256;-3.4606,-1.8392,2.4192;-4.1102,-2.2519,3.1914;-2.5806,-.8041,2.7973;-3.5125,-2.433,1.1432;-2.8223,-2.0693,.1434;-2.5835,-.3253,4.2246;-3.3038,-.862,4.8546;-1.5731,-.4417,4.646;-2.818,.7506,4.2386;-4.4271,-3.6062,.9133;-3.82,-4.4856,.6462;-5.0401,-3.8476,1.7906;-5.0824,-3.3922,.0551;-1.7582,-.2258,2.028;-3.529,.7534,-.364;-4.0855,-.1842,-.4738;-3.2263,1.4153,-1.684;-4.1614,1.6351,-2.2326;-2.334,.5996,-2.5468;-2.2954,.8146,-3.6317;-1.6235,-.2795,-2.0826;-3.9623,1.6176,.7716;-4.867,2.1773,.4657;-4.2266,1.0265,1.6577;-3.2049,2.3666,1.0477;-2.7271,2.3957,-1.5658;/R:/0/N:49,33,37,42,44,5,17,6,16,46,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.5 chk=2_T.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 53 53 53 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1197076 0.0980967 0.0647405 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1481 1481 1481 1481 1481 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -3129.64356372862 -3129.66882950235 -0.025265773734 -3129.68981551924 -0.020986016892 -3129.69424363338 -0.004428114137 -3129.69417486351 0.000068769867 -3129.69365847019 0.000516393321 -3129.69508319392 -0.001424723732 -3129.69515900102 -0.000075807096 -3129.69519768547 -0.000038684445 -3129.69518171423 0.000015971237 -3129.69500004151 0.000181672714 -3129.69483346761 0.000166573901 -3129.69478647205 0.000046995566 -3129.69486711615 -0.000080644107 -3129.69486210404 0.000005012116 -3129.69470815706 0.000153946978 -3129.69478186369 -0.000073706633 -3129.69499640990 -0.000214546202 -3129.69486088309 0.000135526801 -3129.69473622699 0.000124656102 -3129.69476096541 -0.000024738421 -3129.69499790180 -0.000236936387 -3129.69479185338 0.000206048420 -3129.69477409317 0.000017760208 -3129.69478381770 -0.000009724529 -3129.69477827986 0.000005537838 -3129.69490866760 -0.000130387736 -3129.69490622214 0.000002445457 -3129.69489203957 0.000014182569 -3129.69446243029 0.000429609288 -3129.69446623054 -0.000003800257 -3129.69484398614 -0.000377755596 -3129.69484399 33 2.5867 3.121209219291e+03 -1.597634726855e+04 5.422308432153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7522473356 LenY= 7520124800 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.5867 -3129.69482573329 -3129.69490423215 -3129.69556059628 -3129.69573577217 -3129.69580279696 -3129.69584010188 -3129.69636828003 -3129.69649183555 -3129.69649393906 -3129.69649393994 -0.000078498867 -0.000656364125 -0.000175175885 -0.000067024791 -0.000037304925 -0.000528178151 -0.000123555520 -0.000002103505 -0.000000000879 -3129.69649394 2.6107 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 0.47188 -0.00394 0.00281 -0.00208 0.00356 -0.00407 0.08243 0.00016 0.00011 0.00095 -0.00132 0.00129 0.07514 0.00006 0.00025 -0.00298 0.00214 0.00076 0.00022 0.00072 -0.00029 0.00003 -0.00060 -0.00002 -0.00006 0.00005 -0.00005 0.00168 0.00035 0.00063 -0.00014 0.07307 0.00989 0.00043 -0.00050 -0.00047 0.00885 -0.00045 0.00034 -0.00043 0.09308 -0.14460 0.00740 0.01587 -0.01718 -0.01513 0.00246 0.05175 0.01319 -0.02364 -0.00148 -0.00731 -0.00125 249.60361 -2.21566 1.58029 -1.16975 2.00147 -2.29049 13.31738 0.36624 0.24178 2.11761 -0.74138 0.72642 12.13922 0.03454 0.55878 -1.67451 1.20251 1.68872 0.49245 0.40643 -0.60118 0.05989 -1.26643 -0.01186 -0.13208 0.09489 -0.10957 0.94384 0.78577 0.35486 -0.07805 -22.14820 5.55690 0.96210 -1.12215 -1.05451 4.97468 -1.00702 0.75329 -0.96100 -28.21205 -81.28090 16.53510 8.91787 -38.39161 -8.50239 5.49589 -15.68545 7.41606 -52.82600 -3.30598 -16.33698 -2.78427 89.06478 -0.79060 0.56389 -0.41739 0.71417 -0.81730 4.75197 0.13068 0.08627 0.75561 -0.26454 0.25920 4.33157 0.01233 0.19939 -0.59751 0.42909 0.60258 0.17572 0.14503 -0.21451 0.02137 -0.45189 -0.00423 -0.04713 0.03386 -0.03910 0.33679 0.28038 0.12662 -0.02785 -7.90303 1.98284 0.34330 -0.40041 -0.37628 1.77509 -0.35933 0.26879 -0.34291 -10.06676 -29.00304 5.90014 3.18212 -13.69908 -3.03387 1.96107 -5.59696 2.64624 -18.84963 -1.17966 -5.82944 -0.99350 83.25880 -0.73906 0.52713 -0.39019 0.66762 -0.76403 4.44220 0.12217 0.08065 0.70636 -0.24730 0.24231 4.04921 0.01152 0.18639 -0.55856 0.40111 0.56330 0.16426 0.13557 -0.20053 0.01998 -0.42243 -0.00395 -0.04406 0.03165 -0.03655 0.31483 0.26211 0.11837 -0.02604 -7.38784 1.85358 0.32092 -0.37431 -0.35175 1.65937 -0.33591 0.25127 -0.32055 -9.41053 -27.11239 5.51552 2.97468 -12.80606 -2.83609 1.83323 -5.23210 2.47373 -17.62086 -1.10276 -5.44943 -0.92873 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 -1.845525 0.032252 0.006530 0.011564 0.000078 0.005087 0.082449 0.005441 -0.000636 -0.010470 0.022149 0.007587 0.050410 0.001738 0.004634 -0.009868 0.000413 -0.013479 -0.001614 0.001743 -0.000570 0.001174 -0.001256 0.000838 0.000892 0.000076 0.000815 0.004330 0.000614 -0.009869 0.004325 0.015721 -0.009104 -0.001430 -0.003507 -0.003090 0.003084 -0.001251 0.001345 0.004339 -0.211263 -0.508058 0.035224 0.012532 0.002527 -0.002982 -0.004189 -0.087333 -0.004127 0.002933 0.010276 0.003680 -0.002865 -0.015411 -0.002500 -0.006577 0.007686 0.000632 0.023799 -0.023520 -0.002794 0.003198 0.023093 -0.006916 -0.001224 0.019745 0.001360 -0.001913 0.022520 0.006301 0.021780 0.003880 -0.000034 0.000563 -0.000010 0.000979 0.000466 0.000040 0.000798 0.000047 -0.010117 -0.002775 -0.019807 -0.006682 0.047240 -0.008636 -0.002698 -0.004440 -0.001723 0.005187 0.005118 -0.000200 -0.001043 -0.009000 0.249140 -0.061469 0.012234 0.003551 -0.007701 -0.001654 -0.086950 0.005371 0.000448 0.002603 0.004120 0.005425 1.860936 -0.029752 0.000047 -0.019250 -0.000710 -0.028886 -0.058930 -0.002647 -0.002562 -0.012623 -0.015233 -0.006363 -0.070155 -0.003099 -0.002721 -0.012653 -0.006715 -0.008301 -0.002267 -0.001709 0.000007 -0.001163 0.000277 -0.001303 -0.000932 -0.000874 -0.000862 0.005787 0.002161 0.029676 0.002357 -0.062961 0.017740 0.004128 0.007947 0.004813 -0.008271 -0.003867 -0.001146 -0.003296 0.220263 0.258917 0.026245 -0.024766 -0.006078 0.010684 0.005843 0.174283 -0.001244 -0.003381 -0.012879 -0.007800 -0.002561 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 2.501127 -0.003359 -0.004279 -0.004143 -0.007900 -0.016707 -0.104005 -0.000577 -0.003395 -0.009226 0.010128 0.006585 0.116256 0.004792 0.002192 0.011021 0.007167 -0.002195 0.002108 -0.001738 -0.001188 -0.001304 0.000214 0.001943 0.001354 0.001375 0.001379 0.012190 0.003477 0.020089 0.032292 0.236361 0.000046 0.000925 0.000162 -0.001270 0.013948 0.004719 0.003880 0.005807 0.011347 0.288849 -0.036397 -0.012959 -0.004321 -0.003147 -0.000966 0.008214 0.001716 0.000637 -0.008668 -0.013113 -0.011858 -0.216100 -0.001821 -0.000428 -0.001222 -0.000897 -0.002634 -0.001395 -0.000446 -0.000236 -0.000389 0.000228 -0.000115 0.004252 -0.000010 -0.000200 -0.000305 -0.000208 -0.000982 -0.000037 -0.000160 -0.000573 -0.000501 -0.001229 0.000027 -0.000309 0.000014 0.000278 -0.013493 -0.005597 -0.028236 -0.021011 0.111931 -0.004792 -0.003389 0.000369 -0.004055 -0.001184 -0.000901 -0.002376 0.000661 -0.034178 -0.301085 -0.002260 0.006080 0.003359 0.019672 0.005477 0.003633 -0.000548 0.000755 -0.003275 -0.005285 0.007035 0.240340 0.000730 0.000097 0.001102 0.000799 0.000095 0.000614 0.000024 0.000357 0.001349 0.000602 0.000131 0.003766 0.000001 -0.000014 0.001711 0.000229 0.000439 0.000172 0.000110 0.000222 0.000681 0.000399 0.000032 -0.000246 0.000058 0.000249 0.002443 -0.002657 -0.000495 -0.005593 0.100393 0.005597 -0.000320 0.000318 0.003880 -0.000557 -0.000916 -0.001479 0.000144 0.205806 0.104512 -0.003668 0.002258 0.000973 -0.023853 -0.006000 0.004608 -0.004558 -0.002539 0.004176 -0.002629 -0.001440 0.8178 -0.5726 0.0574 0.5479 0.7443 -0.3818 0.1759 0.3437 0.9224 -3.6118 1.7025 1.9093 -456.1 214.996 241.104 -162.748 76.716 86.032 -152.139 71.715 80.424 1 Co 59 0.0281 -0.0233 0.9993 0.0964 0.9951 0.0205 0.9949 -0.0958 -0.0302 -0.0298 -0.0028 0.0326 -4.002 -0.377 4.379 -1.428 -0.135 1.562 -1.335 -0.126 1.461 2 C 13 0.2853 0.9584 0.0037 0.0528 -0.0196 0.9984 0.957 -0.2847 -0.0562 -0.0079 0.0 0.0078 -1.053 0.003 1.05 -0.376 0.001 0.375 -0.351 0.001 0.35 3 C 13 0.0348 -0.0354 0.9988 0.5383 0.8427 0.0111 0.842 -0.5373 -0.0484 -0.0193 0.0051 0.0143 -2.594 0.678 1.916 -0.926 0.242 0.684 -0.865 0.226 0.639 4 C 13 0.72 0.6938 0.0134 0.0808 -0.1029 0.9914 -0.6892 0.7128 0.1302 -0.0076 -9.0E-4 0.0084 -1.013 -0.116 1.13 -0.362 -0.041 0.403 -0.338 -0.039 0.377 5 C 13 0.0896 0.0265 0.9956 0.8575 0.5065 -0.0906 -0.5067 0.8618 0.0227 -0.0291 -0.0045 0.0336 -3.908 -0.604 4.512 -1.394 -0.216 1.61 -1.303 -0.202 1.505 6 C 13 0.5226 0.8526 0.0073 0.0025 -0.01 0.9999 0.8526 -0.5225 -0.0074 -0.0873 -0.0589 0.1462 -3.365 -2.273 5.639 -1.201 -0.811 2.012 -1.123 -0.758 1.881 7 N 14 0.0719 0.9964 0.0451 0.0513 -0.0489 0.9975 0.9961 -0.0694 -0.0547 -0.0028 -0.0027 0.0055 -1.512 -1.425 2.938 -0.54 -0.509 1.048 -0.504 -0.475 0.98 8 H 1 0.7756 0.4231 0.4683 -0.3805 -0.2785 0.8819 -0.5036 0.8622 0.055 -0.0026 -0.0026 0.0052 -1.403 -1.373 2.776 -0.501 -0.49 0.991 -0.468 -0.458 0.926 9 H 1 0.9447 0.2339 0.2299 -0.2139 -0.0919 0.9725 -0.2486 0.9679 0.0368 -0.0128 -0.0127 0.0255 -6.855 -6.758 13.613 -2.446 -2.411 4.857 -2.287 -2.254 4.541 10 H 1 0.0197 -0.0954 0.9952 -0.2993 0.9492 0.0969 0.954 0.2998 0.0098 -0.0153 -0.01 0.0253 -2.051 -1.348 3.4 -0.732 -0.481 1.213 -0.684 -0.45 1.134 11 C 13 0.0505 -0.0897 0.9947 -0.4684 0.8775 0.1029 0.8821 0.4711 -0.0023 -0.0064 -0.0047 0.0111 -0.856 -0.634 1.49 -0.306 -0.226 0.532 -0.286 -0.211 0.497 12 C 13 -0.6592 0.752 -0.0024 -0.0208 -0.015 0.9997 0.7517 0.659 0.0255 -0.0822 -0.0703 0.1525 -3.17 -2.711 5.881 -1.131 -0.967 2.098 -1.057 -0.904 1.962 13 N 14 -0.6922 0.72 -0.0496 -0.0338 0.0362 0.9988 0.7209 0.693 -7.0E-4 -0.0032 -0.0031 0.0063 -0.436 -0.416 0.851 -0.155 -0.148 0.304 -0.145 -0.139 0.284 14 C 13 0.1013 -0.2528 0.9622 -0.2734 0.9229 0.2713 0.9566 0.2905 -0.0244 -0.0027 -0.0026 0.0053 -1.461 -1.369 2.83 -0.521 -0.489 1.01 -0.487 -0.457 0.944 15 H 1 0.7714 -0.2612 0.5802 -0.5647 0.1394 0.8135 0.2933 0.9552 0.04 -0.0138 -0.0121 0.026 -1.856 -1.63 3.486 -0.662 -0.582 1.244 -0.619 -0.544 1.163 16 C 13 0.1026 -0.0737 0.992 0.8243 -0.5518 -0.1263 0.5567 0.8307 0.0042 -0.0068 -0.0044 0.0111 -0.906 -0.584 1.49 -0.323 -0.208 0.532 -0.302 -0.195 0.497 17 C 13 0.9834 0.0586 0.1715 -0.1702 -0.0269 0.985 -0.0623 0.9979 0.0165 -0.0138 -0.0081 0.0219 -7.353 -4.345 11.698 -2.624 -1.55 4.174 -2.453 -1.449 3.902 18 H 1 0.7624 -0.2722 0.5871 -0.5618 0.1717 0.8092 0.3211 0.9468 0.022 -0.0024 -0.0022 0.0046 -1.278 -1.176 2.454 -0.456 -0.42 0.876 -0.426 -0.392 0.819 19 H 1 0.0275 -0.0371 0.9989 0.5225 0.8525 0.0173 0.8522 -0.5215 -0.0428 -0.0017 -0.0011 0.0028 -0.231 -0.147 0.378 -0.082 -0.053 0.135 -0.077 -0.049 0.126 20 C 13 0.8402 0.4738 0.2637 -0.05 -0.4165 0.9077 -0.54 0.7759 0.3263 -0.0014 -1.0E-4 0.0015 -0.713 -0.032 0.745 -0.254 -0.011 0.266 -0.238 -0.011 0.249 21 F 19 -0.0594 -0.4614 0.8852 0.5896 0.6993 0.4041 0.8055 -0.5459 -0.2305 -0.0015 -7.0E-4 0.0022 -0.746 -0.36 1.105 -0.266 -0.128 0.394 -0.249 -0.12 0.369 22 F 19 0.8619 -0.1282 0.4905 0.4466 0.6499 -0.6149 -0.24 0.7491 0.6175 -0.002 7.0E-4 0.0012 -0.998 0.376 0.622 -0.356 0.134 0.222 -0.333 0.125 0.208 23 F 19 0.4015 -0.4543 0.7953 -0.5396 0.5843 0.6062 0.74 0.6725 0.0106 -0.0013 -0.0013 0.0026 -0.176 -0.174 0.349 -0.063 -0.062 0.125 -0.059 -0.058 0.117 24 C 13 -0.1186 0.375 0.9194 -0.5905 0.7178 -0.3689 0.7983 0.5866 -0.1363 -0.001 -9.0E-4 0.0019 -0.498 -0.476 0.974 -0.178 -0.17 0.348 -0.166 -0.159 0.325 25 F 19 0.7719 -0.6004 0.2089 -0.1774 0.1122 0.9777 0.6105 0.7918 0.02 -0.001 -9.0E-4 0.0019 -0.497 -0.437 0.934 -0.177 -0.156 0.333 -0.166 -0.146 0.312 26 F 19 -0.5471 0.7833 -0.2951 -0.2813 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75.0805 -42.7419 30.1689 -9038.5687 -7204.2088 -2043.4052 -127.7551 602.5700 -166.8868 140.8874 550.9427 91.2721 -2893.7786 -1784.5577 -1652.4425 -66.5114 167.9261 -82.2460 GINC-NODO02 AIMARA 2025-09-12T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3129.6964939 S2=2.610652 S2-1=0. S2A=2.026077 RMSD=2.479e-11 Dipole=-3.4638,1.6385075,-1.2426584 Quadrupole=5.339967,1.6661426,-7.0061096,-4.5430954,3.4986082,-6.7505568 PG=C01 [X(C21H20Co1F6N2O3)] 0 -1.63106049 -0.4544854057 0.0506675167 0 1.2954917903 -0.9586581649 -0.0717553034 0 2.5102273127 -1.6341476748 -0.1612782917 0 2.4939724492 -3.0261094598 -0.2072856348 0 1.2833845992 -3.7067072232 -0.1671819375 0 0.1169239386 -2.9534273648 -0.0813676696 0 0.1320580208 -1.6241122551 -0.033181536 0 3.4559198434 -1.0946974199 -0.1975211491 0 1.2314233371 -4.7945166121 -0.2047603652 0 -0.8665118123 -3.4277250416 -0.055660583 0 1.1875973043 0.5243095495 -0.0069654375 0 2.3018739655 1.3589906467 0.0112147996 0 -0.0607672481 1.0212343088 0.0498953142 0 2.1054649945 2.7346918383 0.0999003169 0 3.3120022361 0.9524760811 -0.0364194026 0 -0.2404936299 2.3358177872 0.1488942342 0 0.8158930031 3.2411500019 0.1769475575 0 -1.2694254075 2.6921048061 0.2091866139 0 0.6174389814 4.3094950654 0.2562966534 0 3.805851786 -3.7770227333 -0.2669604335 0 4.6557781471 -3.2061433831 -1.124123502 0 3.6405905314 -5.0433915289 -0.64560355 0 4.4018194586 -3.7904552686 0.9298631281 0 3.3140058181 3.6437449604 0.1121059422 0 4.0202994377 3.5139834501 -1.0150580831 0 2.9787346707 4.9268858932 0.2314802001 0 4.1308331848 3.3431398442 1.1255773734 0 -3.4605726782 -1.8391511148 2.4192181414 0 -4.110152638 -2.2519010237 3.1914231976 0 -2.5805888873 -0.8041289318 2.7972780563 0 -3.512545739 -2.4329822896 1.1431659502 0 -2.8222729885 -2.0693100293 0.1433786495 0 -2.5835302097 -0.3253470677 4.2246253741 0 -3.3037695563 -0.8620186903 4.8545534408 0 -1.5730762329 -0.4416695785 4.6460169885 0 -2.8179922721 0.7505513728 4.2386288279 0 -4.427145366 -3.6061675885 0.9132653741 0 -3.8199725712 -4.4856374325 0.646212231 0 -5.0401199394 -3.8475746313 1.7905947307 0 -5.0823722114 -3.392219124 0.0551299221 0 -1.7581733867 -0.2258073397 2.0279983942 0 -3.5290347921 0.7534060637 -0.3640364136 0 -4.085486471 -0.184249036 -0.4738243443 0 -3.2263411978 1.4152965466 -1.6839823453 0 -4.1614172421 1.6350741312 -2.2326019239 0 -2.3340404698 0.599603377 -2.5467797323 0 -2.2954323042 0.8146035118 -3.6316681122 0 -1.6234536502 -0.2795060949 -2.0825901845 0 -3.9622837275 1.6175918302 0.7716333534 0 -4.8670088643 2.1773378799 0.4656867197 0 -4.2265817056 1.0264835403 1.6577476925 0 -3.204928862 2.3665784051 1.0476591096 0 -2.7270742595 2.395709617 -1.5658398685 Gaussian 16 12-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06 def2TZVPP SP #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOC3HCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.6311,-.4545,.0507;1.2955,-.9587,-.0718;2.5102,-1.6341,-.1613;2.494,-3.0261,-.2073;1.2834,-3.7067,-.1672;.1169,-2.9534,-.0814;.1321,-1.6241,-.0332;3.4559,-1.0947,-.1975;1.2314,-4.7945,-.2048;-.8665,-3.4277,-.0557;1.1876,.5243,-.007;2.3019,1.359,.0112;-.0608,1.0212,.0499;2.1055,2.7347,.0999;3.312,.9525,-.0364;-.2405,2.3358,.1489;.8159,3.2412,.1769;-1.2694,2.6921,.2092;.6174,4.3095,.2563;3.8059,-3.777,-.267;4.6558,-3.2061,-1.1241;3.6406,-5.0434,-.6456;4.4018,-3.7905,.9299;3.314,3.6437,.1121;4.0203,3.514,-1.0151;2.9787,4.9269,.2315;4.1308,3.3431,1.1256;-3.4606,-1.8392,2.4192;-4.1102,-2.2519,3.1914;-2.5806,-.8041,2.7973;-3.5125,-2.433,1.1432;-2.8223,-2.0693,.1434;-2.5835,-.3253,4.2246;-3.3038,-.862,4.8546;-1.5731,-.4417,4.646;-2.818,.7506,4.2386;-4.4271,-3.6062,.9133;-3.82,-4.4856,.6462;-5.0401,-3.8476,1.7906;-5.0824,-3.3922,.0551;-1.7582,-.2258,2.028;-3.529,.7534,-.364;-4.0855,-.1842,-.4738;-3.2263,1.4153,-1.684;-4.1614,1.6351,-2.2326;-2.334,.5996,-2.5468;-2.2954,.8146,-3.6317;-1.6235,-.2795,-2.0826;-3.9623,1.6176,.7716;-4.867,2.1773,.4657;-4.2266,1.0265,1.6577;-3.2049,2.3666,1.0477;-2.7271,2.3957,-1.5658;/R:/0/N:49,33,37,42,44,5,17,6,16,46,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.5 chk=2_T.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 53 53 53 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1197076 0.0980967 0.0647405 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1481 1481 1481 1481 1481 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -3128.89112444940 -3128.93754430975 -0.046419860352 -3128.93093847976 0.006605829994 -3128.94103515166 -0.010096671901 -3128.94146256961 -0.000427417953 -3128.94157525138 -0.000112681765 -3128.94162604177 -0.000050790388 -3128.94165966179 -0.000033620022 -3128.94168594288 -0.000026281092 -3128.94170630801 -0.000020365126 -3128.94172921852 -0.000022910517 -3128.94174325736 -0.000014038837 -3128.94174825875 -0.000005001388 -3128.94174900277 -0.000000744025 -3128.94174917171 -0.000000168935 -3128.94174921293 -0.000000041226 -3128.94174922766 -0.000000014727 -3128.94174923097 -0.000000003308 -3128.94174923219 -0.000000001221 -3128.94174923332 -0.000000001132 -3128.94174923395 -0.000000000631 -3128.94174923471 -0.000000000760 -3128.94174923520 -0.000000000488 -3128.94174923533 -0.000000000133 -3128.94174923548 -0.000000000149 -3128.94174923545 0.000000000035 -3128.94174923530 0.000000000149 -3128.94174924 27 2.6799 3.119357553076e+03 -1.597434893211e+04 5.422914856676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7522473356 LenY= 7520124800 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.6799 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 0.84824 -0.00314 0.00237 -0.00104 0.00318 -0.00338 0.08744 0.00016 0.00006 0.00099 -0.00114 0.00085 0.07201 0.00028 0.00021 -0.00393 0.00149 0.00061 0.00015 0.00042 -0.00016 0.00003 -0.00034 -0.00018 0.00002 0.00004 0.00003 0.00020 0.00026 0.00316 0.00227 0.07630 0.00680 0.00029 -0.00032 -0.00031 0.00619 -0.00028 0.00023 -0.00028 0.09259 -0.12775 0.00863 0.01868 -0.01774 -0.01489 0.00192 0.06083 0.01582 -0.02407 -0.00163 -0.00768 -0.00128 448.68277 -1.76519 1.32969 -0.58513 1.78833 -1.89925 14.12673 0.36174 0.14490 2.20252 -0.64174 0.47932 11.63389 0.15755 0.47038 -2.20685 0.83997 1.36928 0.34203 0.23516 -0.33003 0.05528 -0.70774 -0.09914 0.04194 0.07910 0.05440 0.11223 0.57981 1.77355 1.27815 -23.12716 3.82281 0.65225 -0.70860 -0.69006 3.47800 -0.61860 0.52306 -0.63678 -28.06419 -71.80624 19.28693 10.50153 -39.65592 -8.36811 4.29036 -18.43711 8.89191 -53.78531 -3.63827 -17.15966 -2.87146 160.10117 -0.62986 0.47447 -0.20879 0.63812 -0.67770 5.04077 0.12908 0.05170 0.78592 -0.22899 0.17103 4.15126 0.05622 0.16784 -0.78746 0.29972 0.48859 0.12204 0.08391 -0.11776 0.01973 -0.25254 -0.03537 0.01497 0.02822 0.01941 0.04005 0.20689 0.63285 0.45607 -8.25235 1.36407 0.23274 -0.25285 -0.24623 1.24104 -0.22073 0.18664 -0.22722 -10.01400 -25.62225 6.88206 3.74721 -14.15022 -2.98595 1.53091 -6.57882 3.17286 -19.19194 -1.29822 -6.12299 -1.02461 149.66446 -0.58880 0.44354 -0.19518 0.59652 -0.63352 4.71217 0.12066 0.04833 0.73468 -0.21406 0.15988 3.88065 0.05255 0.15690 -0.73613 0.28018 0.45674 0.11409 0.07844 -0.11009 0.01844 -0.23608 -0.03307 0.01399 0.02638 0.01814 0.03744 0.19340 0.59159 0.42634 -7.71439 1.27515 0.21757 -0.23636 -0.23018 1.16014 -0.20634 0.17448 -0.21241 -9.36120 -23.95198 6.43343 3.50293 -13.22779 -2.79130 1.43111 -6.14996 2.96602 -17.94085 -1.21359 -5.72385 -0.95782 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 -1.629496 0.031943 0.007086 0.009177 -0.000160 0.003241 0.088702 0.005621 -0.000718 -0.010706 0.020864 0.007969 0.049025 0.000405 0.004640 -0.012539 0.000119 -0.014137 -0.001664 0.001709 0.000383 0.001029 -0.000181 0.000759 0.001148 0.000022 0.001186 0.001728 0.000728 -0.009257 0.006642 0.014611 -0.007043 -0.001376 -0.003653 -0.002769 0.002769 -0.001056 0.001460 0.004333 -0.163497 -0.552316 0.036339 0.012015 0.003161 -0.004304 -0.004314 -0.084824 -0.006005 0.002604 0.010547 0.004195 -0.002509 -0.225852 -0.004456 -0.006632 0.005098 0.000535 0.022954 -0.026705 -0.002814 0.003412 0.023537 -0.007735 -0.000629 0.020893 0.000173 -0.001858 0.021977 0.006601 0.022231 0.003885 -0.000147 0.000086 0.000124 0.000433 0.000477 -0.000080 0.000831 -0.000127 -0.009131 -0.002707 -0.018214 -0.005767 0.051108 -0.007132 -0.002664 -0.004163 -0.001962 0.003782 0.004735 -0.000149 -0.001019 -0.036908 0.270878 -0.064335 0.012808 0.003755 -0.004281 -0.001587 -0.076133 0.006082 0.000187 0.002942 0.003923 0.005330 1.855348 -0.027486 -0.000454 -0.014274 -0.000374 -0.026195 -0.061996 -0.002807 -0.002694 -0.012832 -0.013129 -0.007340 -0.069918 -0.000578 -0.002782 -0.009437 -0.006720 -0.008094 -0.002222 -0.001562 -0.000469 -0.001154 -0.000252 -0.001236 -0.001068 -0.000853 -0.001059 0.007403 0.001979 0.027471 -0.000875 -0.065720 0.014175 0.004041 0.007817 0.004732 -0.006551 -0.003678 -0.001311 -0.003314 0.200406 0.281438 0.027996 -0.024823 -0.006917 0.008585 0.005901 0.160957 -0.000077 -0.002791 -0.013490 -0.008118 -0.002821 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 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3.76412 3.77440 3.77680 3.78097 3.78695 3.79030 3.80323 3.80631 3.81113 3.81288 3.81664 3.82321 3.82876 3.83303 3.83399 3.83563 3.83777 3.84040 3.84489 3.84979 3.85652 3.85780 3.86575 3.86806 3.87061 3.87356 3.88167 3.88260 3.88910 3.89464 3.90085 3.90998 3.91393 3.91628 3.92442 3.93220 3.93594 3.93853 3.94665 3.95289 3.95979 3.96238 3.96605 3.96782 3.97621 3.97994 3.98507 3.98778 3.99020 3.99316 3.99719 3.99982 4.00582 4.01551 4.01638 4.02109 4.02285 4.02535 4.03239 4.03621 4.04138 4.05244 4.05514 4.06127 4.06663 4.06970 4.07211 4.07516 4.07713 4.07967 4.08471 4.09122 4.09982 4.10686 4.11379 4.11780 4.13064 4.13249 4.13474 4.14921 4.15970 4.16256 4.16787 4.16981 4.17513 4.17827 4.18885 4.19543 4.19810 4.20513 4.21002 4.21702 4.22041 4.23332 4.24081 4.24184 4.24999 4.25760 4.26605 4.27568 4.28211 4.29762 4.30950 4.31105 4.31305 4.32269 4.32416 4.32645 4.33271 4.33987 4.34731 4.34900 4.35605 4.36314 4.36476 4.37376 4.37941 4.38539 4.38621 4.39436 4.39520 4.40236 4.40796 4.41449 4.42467 4.43488 4.45185 4.45731 4.47349 4.47915 4.48028 4.49767 4.50490 4.51303 4.51726 4.52201 4.53089 4.54021 4.55765 4.56883 4.57887 4.58615 4.60009 4.60580 4.60659 4.62077 4.62523 4.63295 4.63657 4.64884 4.65729 4.66223 4.66514 4.66877 4.67765 4.68245 4.71133 4.71189 4.71516 4.72026 4.74540 4.75506 4.76248 4.76646 4.76887 4.77071 4.78216 4.78694 4.79824 4.81483 4.82837 4.83352 4.85144 4.86661 4.86925 4.87433 4.88878 4.89936 4.90355 4.91206 4.91508 4.92343 4.93007 4.94535 4.94826 4.95054 4.96216 4.97119 4.97941 4.98538 4.99449 5.00167 5.01180 5.02488 5.03684 5.04148 5.04749 5.05022 5.05791 5.06251 5.07561 5.08178 5.08598 5.09376 5.10366 5.10933 5.11527 5.12564 5.13174 5.13590 5.14473 5.14524 5.14988 5.16084 5.16523 5.17074 5.17999 5.19235 5.19760 5.20760 5.20936 5.21812 5.22751 5.23234 5.23651 5.24838 5.25089 5.26411 5.27584 5.27734 5.28753 5.29203 5.29616 5.31067 5.32212 5.32749 5.33306 5.33488 5.35202 5.37029 5.39006 5.39732 5.40190 5.42321 5.43056 5.44721 5.46063 5.47352 5.47890 5.49001 5.50745 5.51781 5.52224 5.53995 5.54634 5.55403 5.57065 5.58067 5.58924 5.59356 5.60375 5.61252 5.62157 5.63706 5.64866 5.67225 5.68451 5.70804 5.73063 5.74459 5.75525 5.77174 5.80575 5.83542 5.91577 5.92998 5.95209 5.96677 5.98081 6.06932 6.07825 6.08646 6.13456 6.15636 6.30821 6.31420 6.38029 6.39176 6.50446 6.55779 6.57716 6.65018 6.65047 6.67411 6.73655 6.77290 6.81415 6.81701 6.84574 6.85239 6.85508 6.85605 6.85854 6.86263 6.86371 6.86665 6.87094 6.87120 6.87260 6.87433 6.87760 6.88152 6.88697 6.88959 6.89161 6.89207 6.92858 6.95575 6.96544 6.99338 6.99746 6.99806 7.00492 7.02387 7.03414 7.07570 7.08155 7.10355 7.10832 7.10977 7.13931 7.15553 7.15704 7.21854 7.24293 7.27155 7.35688 7.38064 7.38170 7.39111 7.39436 7.44711 7.45564 7.53418 7.54483 7.60955 7.62023 7.64110 7.64640 8.35160 8.35882 8.38327 8.38497 8.39225 8.39760 8.53171 8.53886 8.55253 8.56408 8.64652 8.65549 8.74632 8.75308 8.82958 8.83603 8.84749 8.85890 8.95267 8.96291 9.00721 9.01619 9.04534 9.04936 9.06224 9.06300 9.16064 9.17022 9.21993 9.22709 10.00125 10.00432 10.01928 10.02698 10.03236 10.03934 10.04613 10.06891 10.09385 10.58086 10.63669 10.64990 10.66838 10.76806 10.79196 10.81557 22.73824 22.86724 22.87143 22.90924 22.98887 23.03182 23.08314 23.08785 23.11766 23.18641 23.23329 23.26016 23.28158 23.30734 23.40350 23.44974 23.55713 23.57422 23.60505 23.63335 23.68183 32.80930 32.96765 44.10743 44.26395 44.38896 57.09645 57.14751 57.20053 57.22559 57.32443 57.37923 -8.7691 2.9216 -2.4314 9.5575 -158.1676 -163.4066 -175.6734 -7.2492 5.3922 -9.2418 7.5817 2.3426 -9.9242 -7.2492 5.3922 -9.2418 -172.2474 159.1092 -142.2793 -96.9573 76.4727 -61.1348 -68.8285 77.6867 -43.6988 30.9038 -9096.9086 -7242.7230 -2047.5917 -136.1071 617.2610 -169.0852 144.4095 561.7859 90.5939 -2919.6437 -1797.6398 -1671.4829 -67.7845 169.7483 -88.3838 GINC-NODO02 AIMARA 2025-09-12T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3128.9417492 S2=2.679879 S2-1=0. S2A=2.022928 RMSD=1.788e-09 Dipole=-3.6261166,1.7633553,-1.3555097 Quadrupole=5.6367761,1.7416482,-7.3784243,-5.3896223,4.0089644,-6.8710867 PG=C01 [X(C21H20Co1F6N2O3)] 0 -1.63106049 -0.4544854057 0.0506675167 0 1.2954917903 -0.9586581649 -0.0717553034 0 2.5102273127 -1.6341476748 -0.1612782917 0 2.4939724492 -3.0261094598 -0.2072856348 0 1.2833845992 -3.7067072232 -0.1671819375 0 0.1169239386 -2.9534273648 -0.0813676696 0 0.1320580208 -1.6241122551 -0.033181536 0 3.4559198434 -1.0946974199 -0.1975211491 0 1.2314233371 -4.7945166121 -0.2047603652 0 -0.8665118123 -3.4277250416 -0.055660583 0 1.1875973043 0.5243095495 -0.0069654375 0 2.3018739655 1.3589906467 0.0112147996 0 -0.0607672481 1.0212343088 0.0498953142 0 2.1054649945 2.7346918383 0.0999003169 0 3.3120022361 0.9524760811 -0.0364194026 0 -0.2404936299 2.3358177872 0.1488942342 0 0.8158930031 3.2411500019 0.1769475575 0 -1.2694254075 2.6921048061 0.2091866139 0 0.6174389814 4.3094950654 0.2562966534 0 3.805851786 -3.7770227333 -0.2669604335 0 4.6557781471 -3.2061433831 -1.124123502 0 3.6405905314 -5.0433915289 -0.64560355 0 4.4018194586 -3.7904552686 0.9298631281 0 3.3140058181 3.6437449604 0.1121059422 0 4.0202994377 3.5139834501 -1.0150580831 0 2.9787346707 4.9268858932 0.2314802001 0 4.1308331848 3.3431398442 1.1255773734 0 -3.4605726782 -1.8391511148 2.4192181414 0 -4.110152638 -2.2519010237 3.1914231976 0 -2.5805888873 -0.8041289318 2.7972780563 0 -3.512545739 -2.4329822896 1.1431659502 0 -2.8222729885 -2.0693100293 0.1433786495 0 -2.5835302097 -0.3253470677 4.2246253741 0 -3.3037695563 -0.8620186903 4.8545534408 0 -1.5730762329 -0.4416695785 4.6460169885 0 -2.8179922721 0.7505513728 4.2386288279 0 -4.427145366 -3.6061675885 0.9132653741 0 -3.8199725712 -4.4856374325 0.646212231 0 -5.0401199394 -3.8475746313 1.7905947307 0 -5.0823722114 -3.392219124 0.0551299221 0 -1.7581733867 -0.2258073397 2.0279983942 0 -3.5290347921 0.7534060637 -0.3640364136 0 -4.085486471 -0.184249036 -0.4738243443 0 -3.2263411978 1.4152965466 -1.6839823453 0 -4.1614172421 1.6350741312 -2.2326019239 0 -2.3340404698 0.599603377 -2.5467797323 0 -2.2954323042 0.8146035118 -3.6316681122 0 -1.6234536502 -0.2795060949 -2.0825901845 0 -3.9622837275 1.6175918302 0.7716333534 0 -4.8670088643 2.1773378799 0.4656867197 0 -4.2265817056 1.0264835403 1.6577476925 0 -3.204928862 2.3665784051 1.0476591096 0 -2.7270742595 2.395709617 -1.5658398685 Gaussian 16 12-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOC3HCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.6311,-.4545,.0507;1.2955,-.9587,-.0718;2.5102,-1.6341,-.1613;2.494,-3.0261,-.2073;1.2834,-3.7067,-.1672;.1169,-2.9534,-.0814;.1321,-1.6241,-.0332;3.4559,-1.0947,-.1975;1.2314,-4.7945,-.2048;-.8665,-3.4277,-.0557;1.1876,.5243,-.007;2.3019,1.359,.0112;-.0608,1.0212,.0499;2.1055,2.7347,.0999;3.312,.9525,-.0364;-.2405,2.3358,.1489;.8159,3.2412,.1769;-1.2694,2.6921,.2092;.6174,4.3095,.2563;3.8059,-3.777,-.267;4.6558,-3.2061,-1.1241;3.6406,-5.0434,-.6456;4.4018,-3.7905,.9299;3.314,3.6437,.1121;4.0203,3.514,-1.0151;2.9787,4.9269,.2315;4.1308,3.3431,1.1256;-3.4606,-1.8392,2.4192;-4.1102,-2.2519,3.1914;-2.5806,-.8041,2.7973;-3.5125,-2.433,1.1432;-2.8223,-2.0693,.1434;-2.5835,-.3253,4.2246;-3.3038,-.862,4.8546;-1.5731,-.4417,4.646;-2.818,.7506,4.2386;-4.4271,-3.6062,.9133;-3.82,-4.4856,.6462;-5.0401,-3.8476,1.7906;-5.0824,-3.3922,.0551;-1.7582,-.2258,2.028;-3.529,.7534,-.364;-4.0855,-.1842,-.4738;-3.2263,1.4153,-1.684;-4.1614,1.6351,-2.2326;-2.334,.5996,-2.5468;-2.2954,.8146,-3.6317;-1.6235,-.2795,-2.0826;-3.9623,1.6176,.7716;-4.867,2.1773,.4657;-4.2266,1.0265,1.6577;-3.2049,2.3666,1.0477;-2.7271,2.3957,-1.5658;/R:/0/N:49,33,37,42,44,5,17,6,16,46,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.5 chk=2_T.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 53 53 53 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0667189917 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1197076 0.0980967 0.0647405 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1481 1481 1481 1481 1481 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -3127.89058660963 -3127.91461165881 -0.024025049182 -3127.91081128696 0.003800371849 -3127.91892143034 -0.008110143378 -3127.91915539760 -0.000233967258 -3127.91924678305 -0.000091385454 -3127.91933885579 -0.000092072740 -3127.91943371884 -0.000094863054 -3127.91937835919 0.000055359652 -3127.91901455583 0.000363803363 -3127.91869328378 0.000321272047 -3127.91823281752 0.000460466260 -3127.91880892972 -0.000576112197 -3127.91857261126 0.000236318463 -3127.91830381673 0.000268794527 -3127.91768458337 0.000619233364 -3127.91753987412 0.000144709241 -3127.91750237756 0.000037496565 -3127.91759750950 -0.000095131941 -3127.91765772409 -0.000060214591 -3127.91769622115 -0.000038497055 -3127.91764654021 0.000049680933 -3127.91761960574 0.000026934478 -3127.91760277337 0.000016832363 -3127.91758768889 0.000015084478 -3127.91758383734 0.000003851551 -3127.91758140128 0.000002436063 -3127.91758129604 0.000000105242 -3127.91758154430 -0.000000248266 -3127.91758143353 0.000000110773 -3127.91758082428 0.000000609251 -3127.91758088355 -0.000000059269 -3127.91758088 33 2.7171 3.118264724049e+03 -1.597227009798e+04 5.423019738920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7522473356 LenY= 7520124800 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.7171 -3127.91758105957 -3127.91820908136 -3127.91861697873 -3127.91865839356 -3127.91943517919 -3127.92016992248 -3127.92038393341 -3127.92054582892 -3127.92066625247 -3127.92218994260 -3127.92235194428 -3127.92238789592 -3127.92307022013 -3127.92310945118 -3127.92320394477 -3127.92320651958 -3127.92320651993 -0.000628021797 -0.000407897362 -0.000041414834 -0.000776785628 -0.000734743297 -0.000214010923 -0.000161895511 -0.000120423551 -0.001523690127 -0.000162001688 -0.000035951637 -0.000682324209 -0.000039231051 -0.000094493583 -0.000002574813 -0.000000000348 -3127.92320652 2.7183 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 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 0.13631 -0.00244 0.00141 -0.00020 0.00258 -0.00082 0.07857 0.00018 0.00014 0.00071 -0.00224 0.00094 0.06458 -0.00014 0.00012 -0.00045 0.00253 0.00070 0.00012 0.00009 -0.00006 0.00004 -0.00015 0.00007 -0.00009 0.00005 -0.00009 -0.00022 0.00001 0.00221 0.00150 0.06577 0.00565 0.00025 -0.00021 -0.00018 0.00500 -0.00019 0.00022 -0.00018 0.07935 -0.09101 0.00389 0.01628 -0.01869 -0.01569 0.00163 0.05200 0.01512 -0.02525 -0.00184 -0.00787 -0.00159 72.10406 -1.36978 0.79377 -0.11409 1.44748 -0.46363 12.69366 0.40454 0.31677 1.58621 -1.26095 0.52654 10.43324 -0.07977 0.27642 -0.25492 1.42361 1.57500 0.26447 0.05043 -0.12490 0.07829 -0.30516 0.03804 -0.19365 0.10134 -0.17957 -0.12523 0.02777 1.24415 0.84043 -19.93552 3.17650 0.56673 -0.48034 -0.39509 2.80808 -0.42587 0.49096 -0.39495 -24.05218 -51.15686 8.68490 9.14996 -41.76877 -8.81708 3.65330 -15.76180 8.50102 -56.43038 -4.10570 -17.59657 -3.55377 25.72852 -0.48877 0.28324 -0.04071 0.51650 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50 51 52 53 -1.863470 0.028682 0.008521 0.005987 0.001794 -0.000420 0.090806 0.005467 -0.000497 -0.010864 0.023136 0.005984 0.040410 0.003281 0.004701 -0.008083 -0.001328 -0.013719 -0.001859 0.001702 0.001014 0.000905 0.000692 0.000804 0.000408 0.000181 0.000286 0.004538 0.000801 -0.004314 0.008701 0.052716 -0.006466 -0.001441 -0.003711 -0.002767 0.003129 -0.001053 0.001500 0.004207 -0.165132 -0.559451 0.039310 0.015416 0.001372 -0.003817 -0.004116 -0.085476 -0.006620 0.002964 0.010448 0.004385 -0.002728 0.381144 -0.007964 -0.004946 0.001565 0.001943 0.020832 -0.022894 -0.002671 0.003236 0.024004 -0.004908 -0.002313 0.017664 0.002936 -0.001990 0.024604 0.004812 0.022248 0.004072 -0.000228 -0.000278 0.000195 -0.000027 0.000522 0.000276 0.000849 0.000325 -0.008073 -0.002837 -0.018043 -0.007228 0.011116 -0.006413 -0.002574 -0.004053 -0.002052 0.003010 0.004640 -0.000078 -0.000919 0.001240 0.284757 -0.064341 0.013734 0.003941 -0.009149 -0.001535 -0.069225 0.007008 0.000766 0.002860 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0.025699 0.003905 -0.000121 0.000461 0.003675 -0.000700 -0.000903 -0.001363 0.000239 0.128532 0.112277 -0.001831 0.003264 0.000890 -0.026066 -0.006047 0.011029 -0.005015 -0.002054 0.003994 -0.002789 -0.001334 0.9543 -0.2987 -5.0E-4 0.2841 0.9073 0.3098 -0.0921 -0.2958 0.9508 -2.1071 0.5229 1.5842 -266.086 66.035 200.051 -94.946 23.563 71.383 -88.757 22.027 66.73 1 Co 59 0.0437 0.027 0.9987 0.066 0.9974 -0.0299 0.9969 -0.0673 -0.0418 -0.0208 -0.0081 0.0289 -2.793 -1.09 3.883 -0.997 -0.389 1.386 -0.932 -0.364 1.295 2 C 13 0.287 0.9578 0.0141 0.0443 -0.028 0.9986 0.9569 -0.286 -0.0504 -0.0063 -0.0036 0.0099 -0.841 -0.484 1.325 -0.3 -0.173 0.473 -0.281 -0.162 0.442 3 C 13 0.0427 -0.0447 0.9981 0.5314 0.847 0.0152 0.846 -0.5297 -0.0599 -0.0076 -0.0013 0.0089 -1.022 -0.171 1.192 -0.365 -0.061 0.425 -0.341 -0.057 0.398 4 C 13 0.7105 0.7037 0.0061 0.0482 -0.0574 0.9972 -0.7021 0.7082 0.0747 -0.0066 -0.0038 0.0104 -0.88 -0.512 1.392 -0.314 -0.183 0.497 -0.294 -0.171 0.464 5 C 13 0.0618 -0.0096 0.998 0.8697 0.4911 -0.0491 -0.4897 0.8711 0.0387 -0.0205 -0.0102 0.0307 -2.753 -1.366 4.119 -0.982 -0.488 1.47 -0.918 -0.456 1.374 6 C 13 0.5231 0.8519 0.0245 0.0257 -0.0445 0.9987 0.8519 -0.5218 -0.0452 -0.0912 -0.0684 0.1596 -3.518 -2.637 6.155 -1.255 -0.941 2.196 -1.174 -0.879 2.053 7 N 14 0.0465 -0.094 0.9945 0.089 0.992 0.0896 0.9949 -0.0843 -0.0545 -0.0028 -0.0027 0.0056 -1.506 -1.456 2.962 -0.537 -0.52 1.057 -0.502 -0.486 0.988 8 H 1 0.1408 0.0203 0.9898 0.846 0.5169 -0.1309 -0.5143 0.8558 0.0555 -0.0028 -0.0026 0.0054 -1.476 -1.389 2.865 -0.527 -0.496 1.022 -0.492 -0.463 0.956 9 H 1 0.3551 0.0433 0.9338 0.907 0.2259 -0.3553 -0.2263 0.9732 0.041 -0.0133 -0.0128 0.0261 -7.078 -6.827 13.905 -2.526 -2.436 4.961 -2.361 -2.277 4.638 10 H 1 0.0168 -0.0561 0.9983 -0.3162 0.9469 0.0585 0.9485 0.3166 0.0018 -0.0183 -0.0084 0.0267 -2.451 -1.126 3.576 -0.874 -0.402 1.276 -0.817 -0.376 1.193 11 C 13 -0.467 0.883 0.0464 0.0325 -0.0353 0.9989 0.8837 0.468 -0.0122 -0.0055 -0.0037 0.0092 -0.745 -0.492 1.237 -0.266 -0.176 0.441 -0.248 -0.164 0.413 12 C 13 -0.6691 0.7415 0.0489 0.0079 -0.0587 0.9982 0.7431 0.6683 0.0334 -0.0789 -0.0582 0.1372 -3.045 -2.246 5.291 -1.086 -0.802 1.888 -1.016 -0.749 1.765 13 N 14 0.0492 -0.0617 0.9969 -0.6926 0.717 0.0786 0.7196 0.6943 0.0075 -0.0062 -0.0016 0.0079 -0.838 -0.218 1.056 -0.299 -0.078 0.377 -0.28 -0.073 0.352 14 C 13 0.1935 -0.5606 0.8052 -0.2239 0.7738 0.5926 0.9552 0.295 -0.0242 -0.0027 -0.0027 0.0054 -1.462 -1.425 2.887 -0.522 -0.509 1.03 -0.488 -0.475 0.963 15 H 1 0.1737 -0.1224 0.9772 0.9427 -0.2665 -0.2009 0.285 0.956 0.0691 -0.017 -0.0111 0.0281 -2.278 -1.487 3.765 -0.813 -0.531 1.343 -0.76 -0.496 1.256 16 C 13 0.837 -0.5471 0.0082 -0.0015 0.0127 0.9999 0.5472 0.837 -0.0098 -0.0059 -0.0035 0.0094 -0.793 -0.468 1.261 -0.283 -0.167 0.45 -0.265 -0.156 0.421 17 C 13 0.9802 0.0555 0.1903 -0.1888 -0.0311 0.9815 -0.0604 0.998 0.02 -0.0141 -0.0083 0.0224 -7.5 -4.447 11.947 -2.676 -1.587 4.263 -2.502 -1.483 3.985 18 H 1 0.9248 -0.2982 0.2361 -0.2325 0.048 0.9714 0.301 0.9533 0.025 -0.0025 -0.0022 0.0047 -1.353 -1.173 2.526 -0.483 -0.419 0.901 -0.451 -0.391 0.843 19 H 1 0.0364 -0.0401 0.9985 0.5174 0.8556 0.0155 0.855 -0.5161 -0.0519 -0.0015 -0.0013 0.0028 -0.199 -0.179 0.378 -0.071 -0.064 0.135 -0.067 -0.06 0.126 20 C 13 0.5218 0.6377 0.5666 -0.1237 -0.6006 0.7899 0.844 -0.4823 -0.2346 -0.001 -8.0E-4 0.0018 -0.496 -0.417 0.913 -0.177 -0.149 0.326 -0.165 -0.139 0.305 21 F 19 -0.0745 -0.3152 0.9461 0.6291 0.7213 0.2898 0.7738 -0.6168 -0.1445 -0.0012 -0.001 0.0022 -0.596 -0.499 1.095 -0.213 -0.178 0.391 -0.199 -0.166 0.365 22 F 19 0.3263 0.4806 0.814 0.455 0.6749 -0.5809 0.8286 -0.5599 -0.0015 -7.0E-4 -6.0E-4 0.0013 -0.351 -0.301 0.651 -0.125 -0.107 0.232 -0.117 -0.1 0.217 23 F 19 0.1328 -0.1666 0.977 -0.6681 0.7131 0.2124 0.7321 0.681 0.0166 -0.0013 -0.0013 0.0026 -0.178 -0.173 0.351 -0.064 -0.062 0.125 -0.06 -0.058 0.117 24 C 13 -0.6882 0.7254 -0.0126 0.0953 0.1076 0.9896 0.7192 0.6799 -0.1432 -8.0E-4 -7.0E-4 0.0016 -0.419 -0.367 0.787 -0.15 -0.131 0.281 -0.14 -0.123 0.262 25 F 19 0.3778 -0.3179 0.8696 0.6864 -0.5341 -0.4935 0.6213 0.7834 0.0165 -0.0011 -9.0E-4 0.002 -0.535 -0.463 0.998 -0.191 -0.165 0.356 -0.178 -0.154 0.333 26 F 19 0.7123 -0.7019 0.0061 -0.1103 -0.1034 0.9885 0.6932 0.7048 0.1511 -9.0E-4 -7.0E-4 0.0016 -0.451 -0.332 0.784 -0.161 -0.119 0.28 -0.151 -0.111 0.261 27 F 19 -0.5817 0.7218 -0.375 0.3738 0.6466 0.6649 0.7224 0.2466 -0.6459 -0.0133 -0.0055 0.0188 -1.781 -0.738 2.519 -0.635 -0.263 0.899 -0.594 -0.246 0.84 28 C 13 -0.6738 0.6794 -0.2905 0.3703 0.6507 0.6629 -0.6394 -0.3392 0.69 -0.0048 -0.0038 0.0086 -2.585 -2.003 4.588 -0.922 -0.715 1.637 -0.862 -0.668 1.53 29 H 1 -0.6592 0.6701 -0.3411 0.5323 0.7363 0.4178 -0.5311 -0.0938 0.8421 -0.0282 -0.0106 0.0388 -3.785 -1.416 5.2 -1.35 -0.505 1.856 -1.262 -0.472 1.735 30 C 13 -0.6307 0.7532 -0.1868 0.2324 0.413 0.8806 0.7404 0.512 -0.4355 -0.0265 -0.0095 0.0361 -3.562 -1.279 4.841 -1.271 -0.456 1.727 -1.188 -0.426 1.615 31 C 13 0.6711 -0.6325 -0.3868 0.0792 -0.4576 0.8856 0.7371 0.625 0.257 -0.164 -0.0698 0.2338 11.87 5.049 -16.919 4.236 1.802 -6.037 3.96 1.684 -5.644 32 O 17 0.748 -0.6049 0.273 0.6314 0.7754 -0.0118 -0.2045 0.1812 0.9619 -0.0079 -0.0066 0.0146 -1.061 -0.892 1.953 -0.379 -0.318 0.697 -0.354 -0.298 0.652 33 C 13 0.7435 -0.5906 0.3136 0.5231 0.8059 0.2775 -0.4167 -0.0423 0.9081 -0.0032 -0.0023 0.0055 -1.71 -1.204 2.915 -0.61 -0.43 1.04 -0.571 -0.402 0.972 34 H 1 -0.4123 0.9104 -0.0336 0.911 0.4118 -0.0205 0.0048 0.039 0.9992 -0.0042 -0.0036 0.0078 -2.222 -1.931 4.153 -0.793 -0.689 1.482 -0.741 -0.644 1.385 35 H 1 0.8166 -0.3334 0.4711 0.4563 0.8728 -0.1732 -0.3534 0.3564 0.8649 -0.0046 -0.0033 0.0079 -2.45 -1.786 4.236 -0.874 -0.637 1.512 -0.817 -0.596 1.413 36 H 1 0.6856 -0.6606 0.3057 -0.1679 0.2651 0.9495 0.7083 0.7023 -0.0708 -0.0075 -0.0061 0.0136 -1.006 -0.82 1.826 -0.359 -0.292 0.652 -0.336 -0.273 0.609 37 C 13 0.7428 -0.3616 0.5635 -0.4476 0.3578 0.8196 0.4979 0.861 -0.1039 -0.004 -0.0036 0.0076 -2.147 -1.899 4.047 -0.766 -0.678 1.444 -0.716 -0.634 1.35 38 H 1 -0.6655 0.7166 -0.2087 0.1176 0.3768 0.9188 0.7371 0.5869 -0.3351 -0.0031 -0.0022 0.0054 -1.676 -1.194 2.87 -0.598 -0.426 1.024 -0.559 -0.398 0.957 39 H 1 -0.5395 0.8417 -0.0209 -0.0418 -0.0019 0.9991 0.8409 0.5399 0.0362 -0.0045 -0.0033 0.0078 -2.408 -1.762 4.17 -0.859 -0.629 1.488 -0.803 -0.588 1.391 40 H 1 0.9795 0.0288 0.1993 0.0687 0.8825 -0.4653 -0.1893 0.4694 0.8624 -0.1811 -0.069 0.2501 13.105 4.991 -18.096 4.676 1.781 -6.457 4.371 1.665 -6.036 41 O 17 0.9005 -0.3014 0.3136 -0.4282 -0.4875 0.7609 0.0765 0.8195 0.568 -0.7806 0.3884 0.3922 -104.752 52.119 52.634 -37.378 18.597 18.781 -34.942 17.385 17.557 42 C 13 0.2662 0.9637 0.0208 0.0158 -0.0259 0.9995 0.9638 -0.2658 -0.0221 -0.0729 0.0251 0.0479 -38.919 13.372 25.547 -13.887 4.771 9.116 -12.982 4.46 8.522 43 H 1 -0.1382 -0.1142 0.9838 0.6663 0.7243 0.1776 0.7328 -0.68 0.024 -0.0302 0.0025 0.0277 -4.055 0.337 3.718 -1.447 0.12 1.327 -1.352 0.112 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44.51008 57.22934 57.27982 57.33280 57.35818 57.45673 57.51185 -8.9205 2.7621 -2.3578 9.6314 -157.1763 -162.8039 -176.0781 -7.8113 4.8528 -9.3048 8.1765 2.5488 -10.7253 -7.8113 4.8528 -9.3048 -174.5062 156.9149 -142.2540 -98.8034 75.9222 -58.5811 -71.3399 77.0057 -43.1902 31.7991 -9084.9916 -7238.2772 -2052.4207 -139.9102 604.0228 -179.2438 145.0206 556.9401 85.0838 -2925.8827 -1791.3392 -1675.0840 -74.0378 166.9459 -84.5376 GINC-NODO02 AIMARA 2025-09-12T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3127.9232065 S2=2.718253 S2-1=0. 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