Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 9-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 74 74 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 633.2776192000001 1 3 AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;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;1/E:(6,7)(8,9);(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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;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;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/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;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-1.2884,.0145,-.5208;1.3963,.8037,-.3551;2.5297,1.6098,-.3045;2.3699,2.9809,-.468;1.0994,3.5126,-.6726;.0194,2.6407,-.7084;.1736,1.3253,-.5565;3.5167,1.1794,-.1418;.9393,4.5837,-.8033;-1.0041,2.9896,-.8555;1.4074,-.6679,-.1989;2.5438,-1.4262,.0524;.1945,-1.2428,-.3218;2.4039,-2.8072,.1775;3.5213,-.9543,.1523;.0634,-2.5635,-.2119;1.1518,-3.392,.041;-.9472,-2.9572,-.3332;1.0059,-4.4684,.1275;3.5629,3.9103,-.4317;4.7021,3.2595,-.1991;3.4231,4.8335,.5232;3.6986,4.5588,-1.5916;3.6273,-3.6419,.4844;4.0401,-3.4367,1.7389;3.3928,-4.9453,.3465;4.6427,-3.3249,-.3227;-4.4458,-.0744,-1.2128;-5.5083,-.1016,-1.4523;-3.7712,-1.2931,-1.0554;-3.8361,1.181,-1.0421;-2.6088,1.3548,-.7652;-4.5158,-2.5889,-1.1805;-5.5194,-2.4573,-1.6031;-3.9382,-3.2921,-1.7978;-4.609,-3.0317,-.1751;-4.6503,2.4346,-1.1769;-4.2296,3.0544,-1.984;-5.7063,2.2292,-1.3895;-4.5701,3.0147,-.2448;-2.5368,-1.3992,-.7587;-3.8858,-.2926,2.3349;-3.5131,-.4012,1.3088;-3.0665,.7783,2.97;-3.4857,1.3959,3.7699;-1.6971,.9792,2.6269;-1.1209,1.6766,3.2679;-1.1208,.4127,1.6891;-5.3717,.0583,2.301;-5.7738,.2077,3.3152;-5.5361,.9843,1.729;-5.9461,-.7478,1.8197;-2.8587,-3.3505,3.1667;-5.1793,-2.639,4.6402;-5.5737,-2.7795,5.6511;-5.6467,-3.2092,3.8325;-4.1528,-1.8124,4.3956;-3.5195,-1.0009,5.4739;-4.2906,-.3827,6.469;-2.1263,-.8287,5.4996;-3.6848,.3815,7.4655;-5.3783,-.4861,6.4485;-1.5204,-.0689,6.4987;-1.5128,-1.2996,4.727;-2.2982,.5411,7.4838;-4.3014,.8633,8.2282;-.4343,.0498,6.5059;-1.8252,1.1442,8.2623;-3.6044,-1.6417,3.0177;-2.8733,-2.5767,2.3916;-2.1179,-2.8955,1.1409;-2.2466,-2.1341,.3592;-1.0398,-2.9917,1.3516;-2.4443,-3.8693,.7398;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1 /usr/local/CompChem/Gaussian/g16/g16 Output=6_S_anti.log chk=6_S_anti.chk Mem=75000MB 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 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 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 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 -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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 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 41 42 42 42 42 44 44 46 46 49 49 49 53 54 54 54 57 57 58 58 59 59 60 60 61 61 63 63 65 69 70 71 71 71 7 13 32 41 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 72 43 44 49 69 45 46 47 48 50 51 52 70 55 56 57 58 69 59 60 61 62 63 64 65 66 65 67 68 70 71 72 73 74 1.9638 1.9543 1.8973 1.901 1.3917 1.3445 1.4799 1.39 1.089 1.3924 1.5127 1.3885 1.0908 1.3331 1.0912 1.3891 1.3479 1.3937 1.09 1.3317 1.3887 1.5125 1.3911 1.0913 1.0896 1.3325 1.3356 1.3357 1.3365 1.3315 1.3352 1.0895 1.4019 1.406 1.4997 1.274 1.2701 1.5009 1.0968 1.0997 1.1026 1.1011 1.0966 1.1008 1.369 1.097 1.4904 1.5272 1.5381 1.0941 1.426 1.1087 1.238 1.1012 1.1008 1.1006 1.0954 1.0942 1.0935 1.3405 1.4908 1.4928 1.4025 1.4041 1.3942 1.0928 1.3938 1.0932 1.3959 1.0927 1.3955 1.0926 1.0926 1.3419 1.4955 1.0988 1.1028 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 7 7 13 32 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 30 43 43 43 44 44 49 42 42 45 44 44 47 42 42 42 50 50 51 55 55 56 54 54 58 57 57 59 58 58 61 58 58 63 59 59 65 60 60 65 61 61 63 42 42 57 53 53 69 70 70 70 72 72 73 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 41 41 42 42 42 42 42 42 44 44 44 46 46 46 49 49 49 49 49 49 54 54 54 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 63 63 63 65 65 65 69 69 69 70 70 70 71 71 71 71 71 71 13 32 41 41 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 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109.9067 112.9179 120.4368 121.7764 117.6623 116.6519 124.3882 118.9463 111.4696 110.4902 110.4398 108.0547 108.1563 108.1184 117.4785 121.5794 120.938 121.9429 121.3486 116.6988 121.3062 120.0997 118.5897 120.6539 119.4838 119.8505 120.7484 119.4134 119.838 120.2395 119.6988 120.0594 120.1336 119.7372 120.129 119.6329 120.1716 120.1949 116.2884 120.2464 123.4439 99.7502 115.7509 144.4811 112.84 110.6445 110.0597 108.1131 108.5773 106.3682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A132 A133 A134 A135 A136 A137 7 13 41 7 13 41 1 1 72 1 1 72 41 32 71 41 32 71 32 41 8 32 41 8 -1 -1 -1 -2 -2 -2 185.5274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.8554 188.9208 170.9659 182.1971 188.3875 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 13 13 32 32 7 7 41 41 7 41 13 13 32 32 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 28 33 33 28 37 28 28 28 32 32 32 1 1 1 30 30 30 43 43 49 49 69 69 43 43 43 44 44 44 69 69 69 43 43 44 44 49 49 42 42 45 45 55 55 56 56 54 54 69 69 54 54 58 58 57 57 60 60 57 57 59 59 58 58 62 62 58 58 64 64 59 59 66 66 60 60 67 67 42 42 57 57 53 53 53 69 69 69 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 30 30 31 31 31 31 31 31 31 31 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 54 54 54 54 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 69 69 69 69 70 70 70 70 70 70 7 7 7 7 13 13 13 13 32 32 41 41 41 41 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 41 41 32 32 37 37 37 37 37 37 71 71 71 71 71 71 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 69 69 69 69 69 69 46 46 46 46 57 57 57 57 58 58 58 58 69 69 69 69 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 65 65 65 65 65 65 65 65 70 70 70 70 71 71 71 71 71 71 2 6 2 6 11 16 11 16 31 31 30 72 30 72 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 72 1 72 1 1 38 39 40 38 39 40 70 73 74 70 73 74 45 46 45 46 45 46 50 51 52 50 51 52 50 51 52 57 70 57 70 57 70 47 48 47 48 58 69 58 69 59 60 59 60 42 70 42 70 61 62 61 62 63 64 63 64 65 66 65 66 65 67 65 67 63 68 63 68 61 68 61 68 53 71 53 71 72 73 74 72 73 74 -3.9202 178.7701 177.4997 0.1899 4.933 -179.8638 176.047 -8.7498 168.4042 -2.5617 -174.1835 52.9586 3.6194 -129.2385 0.0135 -179.9543 179.9978 0.0301 -177.7085 -0.2596 2.3057 179.7545 1.7669 -178.2299 -178.2477 1.7554 0.1513 -179.6323 -179.8809 0.3355 -0.0766 179.9305 179.7104 -0.2825 -1.6004 -122.0863 118.7783 178.6145 58.1287 -61.0067 -0.1715 179.4251 179.8215 -0.5819 177.5053 0.3409 -2.1145 -179.2789 179.9431 0.1068 -0.0602 -179.8965 -4.9937 179.5623 175.0093 -0.4347 0.4679 -178.5377 -179.6954 1.2989 -174.4307 5.6571 0.5223 -179.3898 -0.3883 179.6819 178.5952 -1.3346 70.6631 -169.1141 -48.4918 -108.3303 11.8925 132.5148 -0.1086 179.8227 179.7984 -0.2704 -1.6045 -179.0486 176.5499 -0.8942 -179.8095 0.6198 2.0356 -177.5351 12.2547 135.0373 -107.9893 -170.0796 -47.297 69.6765 -2.513 123.7614 179.9322 -53.7934 0.3732 179.9614 -120.4822 1.1376 122.7103 59.9091 -178.4711 -56.8983 87.5795 -39.9642 -153.1214 -54.3095 178.1468 64.9896 151.4712 -32.6791 31.7627 -152.3876 -94.8223 81.0274 -178.1453 -57.9799 61.595 -60.1925 59.9729 179.5478 64.7528 -175.0817 -55.5068 -173.6183 8.0068 72.0378 -106.3371 -54.1907 127.4344 -169.7935 8.8461 6.1665 -175.1939 -2.1895 178.9841 178.5616 -0.2648 -40.2285 140.5449 138.6496 -40.577 109.1637 -72.5188 -69.7215 108.596 -179.5189 -0.7748 -0.2809 178.4632 179.7753 -0.3869 0.5279 -179.6343 0.0259 179.4796 -178.7136 0.7401 -0.5201 179.6719 179.6428 -0.1652 -0.0097 179.7041 -179.4614 0.2524 0.2549 -179.4589 -179.9379 0.3483 178.2309 0.016 -0.0229 -178.2378 174.2376 -64.4852 52.7839 -7.7158 113.5615 -129.1695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 1.00e+00 60 T 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 35 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00175 0.00391 0.00430 0.00445 0.00645 0.00708 0.00720 0.00838 0.00949 0.00983 0.01164 0.01261 0.01313 0.01556 0.01573 0.01581 0.01606 0.01692 0.01759 0.01836 0.01870 0.01961 0.01966 0.02039 0.02050 0.02056 0.02076 0.02104 0.02113 0.02139 0.02146 0.02153 0.02156 0.02161 0.02182 0.02194 0.02209 0.02216 0.02220 0.02232 0.02257 0.02332 0.02351 0.02372 0.02413 0.02493 0.02527 0.02609 0.02830 0.02891 0.03036 0.03297 0.03498 0.04039 0.04549 0.05107 0.05334 0.05550 0.05640 0.05753 0.06263 0.07029 0.07078 0.07111 0.07598 0.07637 0.07671 0.09072 0.10721 0.10760 0.10976 0.11104 0.11240 0.12308 0.14625 0.15749 0.15827 0.15867 0.15957 0.15985 0.15990 0.15996 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16007 0.16015 0.16022 0.16031 0.16038 0.16081 0.16109 0.16167 0.16180 0.16434 0.16882 0.17803 0.18789 0.18937 0.19223 0.21038 0.21615 0.21998 0.22001 0.22356 0.22422 0.22511 0.22964 0.23478 0.23517 0.23562 0.23780 0.24316 0.24679 0.24819 0.24893 0.24943 0.24996 0.25002 0.25005 0.25008 0.25032 0.25046 0.25114 0.25161 0.25334 0.25485 0.25751 0.26670 0.27930 0.29777 0.30895 0.31106 0.31236 0.32301 0.32399 0.32471 0.32788 0.33005 0.33328 0.33403 0.33432 0.33482 0.33557 0.33567 0.33588 0.33602 0.33619 0.33720 0.33799 0.34040 0.34061 0.34209 0.34263 0.34332 0.34407 0.34442 0.34491 0.34498 0.34508 0.34512 0.34518 0.34675 0.34719 0.34823 0.34856 0.34871 0.34966 0.35034 0.35955 0.37953 0.38467 0.41704 0.41905 0.42718 0.42817 0.43127 0.43414 0.44051 0.44282 0.44859 0.45420 0.45807 0.46422 0.46637 0.47042 0.47115 0.47364 0.47437 0.49824 0.53126 0.54079 0.57157 0.57326 0.57532 0.58059 0.58170 0.58262 0.58346 0.58927 0.59132 0.64192 0.72024 0.75850 0.88136 1.69889 3.30688 -4.11373622e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 3.70921 3.69525 3.58290 3.58213 2.63002 2.54069 2.79631 2.62652 2.05818 2.63134 2.85852 2.62433 2.06133 2.51959 2.06203 2.62480 2.54709 2.63338 2.06014 2.51715 2.62455 2.85835 2.62846 2.06178 2.05914 2.51748 2.52327 2.52445 2.52575 2.51687 2.52292 2.05863 2.64821 2.65507 2.83409 2.40651 2.40081 2.83594 2.07256 2.07850 2.08313 2.08040 2.07230 2.08096 4.38856 2.07542 2.81947 2.89051 2.90840 2.06694 2.69611 2.09653 2.33891 2.08056 2.07786 2.07976 2.07269 2.06789 2.06650 2.53383 2.81840 2.82426 2.64904 2.65293 2.63555 2.06526 2.63357 2.06570 2.63729 2.06490 2.63779 2.06483 2.06470 2.53978 2.82394 2.06850 2.08417 2.08377 1.43743 1.61269 1.60742 1.62355 2.11941 2.17166 1.99211 2.06412 2.11075 2.10832 2.09326 2.10753 2.08237 2.06382 2.12624 2.09312 2.12600 2.13162 2.02552 1.99837 2.18312 2.09976 2.17319 1.99135 2.11861 2.06572 2.10852 2.10894 2.00049 2.18356 2.09785 2.09253 2.07851 2.11197 2.12791 2.02636 2.12891 2.06364 2.12812 2.09142 1.95916 1.93767 1.93559 1.87840 1.87722 1.87214 1.93511 1.95551 1.94229 1.87692 1.87119 1.87915 2.06340 2.06268 2.15576 2.09869 2.17135 2.01250 2.17448 2.09516 2.01345 2.21818 1.96392 1.91570 1.89012 1.91773 1.90015 1.87378 1.90778 1.96499 1.89848 1.91030 1.87142 1.90851 2.22018 1.61581 1.91999 1.85989 1.91031 1.86732 1.94804 1.92530 1.94899 2.09433 2.13570 2.05170 2.03246 2.16882 2.08185 1.94312 1.92957 1.92882 1.88524 1.88794 1.88741 2.05102 2.11955 2.11257 2.12050 2.11848 2.04420 2.11519 2.09697 2.07096 2.10548 2.08439 2.09313 2.10686 2.08462 2.09170 2.09802 2.08933 2.09580 2.09651 2.09016 2.09651 2.08852 2.09711 2.09755 2.02587 2.17039 2.08690 2.02583 2.00745 2.24971 1.98288 1.91809 1.92482 1.88253 1.89482 1.85590 3.23624 3.23098 3.33681 3.03155 3.16560 3.44218 -0.08001 3.12867 3.07576 0.00125 0.08346 -3.11261 3.11645 -0.07962 2.97767 -0.05388 -3.05631 1.17334 0.06128 -1.99226 -0.00070 3.13952 3.13903 -0.00394 -3.08061 -0.00260 0.06267 3.14068 -0.00091 -3.13385 3.13893 0.00599 0.00205 -3.13228 -3.13816 0.01069 -0.00023 3.13862 3.13421 -0.01012 -0.08804 -2.19132 2.01229 3.06076 0.95748 -1.12209 -0.00313 3.12853 3.14114 -0.01038 3.07545 0.00457 -0.05679 -3.12766 -3.13025 0.00816 0.00209 3.14050 -0.07208 3.12107 3.07786 -0.01217 0.00701 -3.11510 -3.13140 0.02968 -3.07115 0.06847 0.01314 -3.13042 -0.00617 3.13324 3.11556 -0.02822 1.29959 -2.88646 -0.78149 -1.82229 0.27484 2.37981 -0.00393 3.13980 3.13974 0.00028 -0.03032 -3.13142 3.05442 -0.04668 3.13938 0.01347 0.05462 -3.07130 0.18193 2.32331 -1.91928 -2.99661 -0.85524 1.18536 -0.02318 1.89089 -3.12608 -1.21201 0.00831 3.13489 -2.14554 -0.01861 2.09953 1.01033 3.13727 -1.02778 1.57037 -0.74331 -2.66472 -0.76426 -3.07794 1.28384 2.66177 -0.53905 0.57708 -2.62374 -1.60042 1.48195 -3.13008 -1.03445 1.05457 -1.07547 1.02015 3.10918 1.08874 -3.09882 -1.00979 -2.95376 0.18173 1.31309 -1.83461 -0.86387 2.27163 -2.93053 0.19938 0.15322 -3.00006 -0.04719 3.09925 3.10410 -0.03265 -0.77560 2.37868 2.36135 -0.76755 2.02327 -1.11253 -1.11368 2.03370 -3.13090 -0.01050 -0.00181 3.11859 3.13613 -0.00818 0.00691 -3.13741 -0.00110 3.13227 -3.12139 0.01197 -0.00911 3.13526 3.13521 -0.00360 -0.00102 3.13693 -3.13435 0.00360 0.00608 -3.13186 -3.13830 0.00694 -3.13765 0.02615 -0.00235 -3.12174 3.13348 -1.03883 1.00173 -0.03012 2.08075 -2.16187 -0.00000 -0.00000 -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 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0.57722 -2.62361 -1.60026 1.48210 -3.13009 -1.03446 1.05456 -1.07544 1.02019 3.10921 1.08873 -3.09882 -1.00980 -2.95367 0.18178 1.31317 -1.83457 -0.86377 2.27167 -2.93072 0.19923 0.15301 -3.00023 -0.04719 3.09924 3.10411 -0.03265 -0.77547 2.37880 2.36149 -0.76743 2.02316 -1.11260 -1.11381 2.03362 -3.13092 -0.01052 -0.00182 3.11858 3.13615 -0.00817 0.00692 -3.13740 -0.00109 3.13227 -3.12139 0.01197 -0.00911 3.13526 3.13522 -0.00360 -0.00101 3.13693 -3.13434 0.00360 0.00607 -3.13186 -3.13831 0.00694 -3.13761 0.02616 -0.00236 -3.12178 3.13372 -1.03860 1.00197 -0.02985 2.08101 -2.16160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.000977 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.737818e-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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 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 41 42 42 42 42 44 44 46 46 49 49 49 53 54 54 54 57 57 58 58 59 59 60 60 61 61 63 63 65 69 70 71 71 71 7 13 32 41 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 72 43 44 49 69 45 46 47 48 50 51 52 70 55 56 57 58 69 59 60 61 62 63 64 65 66 65 67 68 70 71 72 73 74 1.9628 1.9554 1.896 1.8956 1.3917 1.3445 1.4797 1.3899 1.0891 1.3924 1.5127 1.3887 1.0908 1.3333 1.0912 1.389 1.3479 1.3935 1.0902 1.332 1.3889 1.5126 1.3909 1.091 1.0896 1.3322 1.3353 1.3359 1.3366 1.3319 1.3351 1.0894 1.4014 1.405 1.4997 1.2735 1.2705 1.5007 1.0968 1.0999 1.1023 1.1009 1.0966 1.1012 2.3223 1.0983 1.492 1.5296 1.5391 1.0938 1.4267 1.1094 1.2377 1.101 1.0996 1.1006 1.0968 1.0943 1.0935 1.3408 1.4914 1.4945 1.4018 1.4039 1.3947 1.0929 1.3936 1.0931 1.3956 1.0927 1.3959 1.0927 1.0926 1.344 1.4944 1.0946 1.1029 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 7 7 13 32 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 30 43 43 43 44 44 49 42 42 45 44 44 47 42 42 42 50 50 51 55 55 56 54 54 58 57 57 59 58 58 61 58 58 63 59 59 65 60 60 65 61 61 63 42 42 57 53 53 69 70 70 70 72 72 73 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 41 41 42 42 42 42 42 42 44 44 44 46 46 46 49 49 49 49 49 49 54 54 54 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 63 63 63 65 65 65 69 69 69 70 70 70 71 71 71 71 71 71 13 32 41 41 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 72 72 44 49 69 49 69 69 45 46 46 47 48 48 50 51 52 51 52 52 56 57 57 58 69 69 59 60 60 61 62 62 63 64 64 65 66 66 65 67 67 63 68 68 57 70 70 69 71 71 72 73 74 73 74 74 82.3589 92.4002 92.0987 93.0228 121.4334 124.4271 114.1394 118.2652 120.9368 120.7979 119.9347 120.7528 119.3112 118.2481 121.8245 119.9272 121.811 122.1328 116.054 114.4979 125.0837 120.3071 124.5145 114.0959 121.3877 118.3572 120.8091 120.8334 114.6198 125.1089 120.1981 119.8934 119.09 121.007 121.9205 116.1016 121.9778 118.2381 121.932 119.8297 112.2514 111.0203 110.9014 107.6242 107.557 107.2659 110.8735 112.0427 111.2851 107.5396 107.2115 107.6671 118.2239 118.1831 123.5158 120.2459 124.4092 115.3079 124.5886 120.0439 115.3619 127.0926 112.5241 109.7616 108.2956 109.8779 108.8704 107.3597 109.3075 112.5858 108.7748 109.4523 107.2243 109.3495 127.2067 92.5792 110.0071 106.5641 109.4526 106.9893 111.6146 110.3114 111.6689 119.9962 122.3668 117.554 116.4511 124.2644 119.2812 111.3324 110.556 110.5135 108.0163 108.1711 108.1407 117.515 121.4413 121.0414 121.4958 121.3798 117.1239 121.1917 120.1474 118.657 120.6349 119.4265 119.9275 120.7142 119.4399 119.8457 120.2078 119.7097 120.0808 120.1211 119.7575 120.1212 119.6632 120.1557 120.1808 116.0739 124.3543 119.5708 116.0717 115.0185 128.8989 113.6105 109.8982 110.2842 107.8613 108.5651 106.3355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A132 A133 A134 A135 A136 7 13 41 7 13 1 1 72 1 1 41 32 71 41 32 32 41 8 32 41 -1 -1 -1 -2 -2 185.423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.1215 191.1853 173.695 181.3755 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 13 13 32 32 7 7 41 41 7 41 13 13 32 32 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 28 33 33 28 37 28 28 28 32 32 32 1 1 1 30 30 30 43 43 49 49 69 69 43 43 43 44 44 44 69 69 69 43 43 44 44 49 49 42 42 45 45 55 55 56 56 54 54 69 69 54 54 58 58 57 57 60 60 57 57 59 59 58 58 62 62 58 58 64 64 59 59 66 66 60 60 67 67 42 42 57 57 53 53 53 69 69 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 30 30 31 31 31 31 31 31 31 31 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 54 54 54 54 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 69 69 69 69 70 70 70 70 70 7 7 7 7 13 13 13 13 32 32 41 41 41 41 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 41 41 32 32 37 37 37 37 37 37 71 71 71 71 71 71 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 69 69 69 69 69 69 46 46 46 46 57 57 57 57 58 58 58 58 69 69 69 69 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 65 65 65 65 65 65 65 65 70 70 70 70 71 71 71 71 71 2 6 2 6 11 16 11 16 31 31 30 72 30 72 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 72 1 72 1 1 38 39 40 38 39 40 70 73 74 70 73 74 45 46 45 46 45 46 50 51 52 50 51 52 50 51 52 57 70 57 70 57 70 47 48 47 48 58 69 58 69 59 60 59 60 42 70 42 70 61 62 61 62 63 64 63 64 65 66 65 66 65 67 65 67 63 68 63 68 61 68 61 68 53 71 53 71 72 73 74 72 73 -4.584 179.2598 176.2278 0.0716 4.7821 -178.3393 178.5593 -4.5621 170.6081 -3.0869 -175.1134 67.2276 3.5111 -114.148 -0.0399 179.8811 179.853 -0.226 -176.5062 -0.1492 3.5907 179.9476 -0.0523 -179.5565 179.8475 0.3434 0.1176 -179.4666 -179.8035 0.6123 -0.0134 179.83 179.5769 -0.5798 -5.0444 -125.5535 115.2956 175.3688 54.8598 -64.2912 -0.1793 179.2518 179.9743 -0.5946 176.2101 0.2619 -3.2537 -179.2018 -179.3501 0.4676 0.1197 179.9374 -4.1302 178.8241 176.3485 -0.6973 0.4015 -178.4818 -179.4161 1.7005 -175.9641 3.9232 0.7526 -179.3601 -0.3533 179.5216 178.5082 -1.6169 74.4612 -165.3821 -44.7763 -104.4094 15.7474 136.3532 -0.2254 179.897 179.8939 0.0163 -1.7373 -179.4172 175.0054 -2.6746 179.8734 0.7717 3.1295 -175.9723 10.424 133.1158 -109.9668 -171.6932 -49.0014 67.916 -1.3282 108.34 -179.1113 -69.4431 0.4763 179.6158 -122.9305 -1.0661 120.2945 57.8878 179.7522 -58.8872 89.9754 -42.5886 -152.6769 -43.7888 -176.3529 73.5588 152.508 -30.8851 33.064 -150.3291 -91.6974 84.9095 -179.3403 -59.2698 60.4226 -61.6201 58.4505 178.1429 62.3801 -177.5494 -57.857 -169.2379 10.4126 75.2343 -105.1151 -49.496 130.1546 -167.9068 11.4237 8.7787 -171.8908 -2.7036 177.5737 177.8518 -1.8709 -44.4385 136.2885 135.2956 -43.9775 115.925 -63.7433 -63.8093 116.5223 -179.3872 -0.6014 -0.1035 178.6822 179.687 -0.4688 0.3957 -179.7601 -0.0629 179.4656 -178.8426 0.6859 -0.5219 179.6374 179.6345 -0.2062 -0.0582 179.7329 -179.5849 0.2062 0.3484 -179.4426 -179.8114 0.3976 -179.774 1.4983 -0.1348 -178.8625 179.5354 -59.5205 57.395 -1.7258 119.2184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0785649162 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633.2776192000001 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-235.4109 -2.7583 -5.3195 10.4682 15.4394 -4.5406 -10.8988 -2.7583 -5.3195 10.4682 433.3757 175.3479 -825.5729 137.9576 59.3322 -282.2575 142.5769 141.1565 -353.4327 -15.8819 -14695.7515 -8229.4124 -11766.3465 -754.2375 2968.2410 -871.7228 973.7716 2697.8004 1571.3555 -4086.4619 -4263.0635 -3616.1296 368.3867 1124.7484 -436.9742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633.2776192000001 AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;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;1/E:(6,7)(8,9);(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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;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;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/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;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-1.1906,-.0216,-.6386;1.4965,.7395,-.4173;2.6295,1.5286,-.2419;2.465,2.9059,-.1538;1.1906,3.4604,-.239;.1113,2.6038,-.4119;.2696,1.2829,-.5002;3.6195,1.0797,-.1739;1.0258,4.5366,-.171;-.9151,2.9688,-.4746;1.514,-.7358,-.531;2.6621,-1.5157,-.4778;.2973,-1.2887,-.706;2.5311,-2.8965,-.6128;3.6417,-1.0585,-.3369;.1745,-2.6076,-.8464;1.2749,-3.4572,-.8036;-.8394,-2.9822,-.9949;1.1351,-4.5315,-.9208;3.6588,3.8175,.025;4.7928,3.1376,.1881;3.5036,4.6065,1.091;3.8148,4.6124,-1.0373;3.7665,-3.7646,-.5228;4.1856,-3.8667,.7423;3.5443,-4.9983,-.9728;4.7734,-3.2498,-1.2322;-4.3862,-.0175,-1.1171;-5.4633,-.0142,-1.2802;-3.7121,-1.2451,-1.167;-3.7588,1.1998,-.8031;-2.5141,1.3351,-.5872;-4.4735,-2.516,-1.4002;-5.5139,-2.3343,-1.6956;-3.9662,-3.1178,-2.1686;-4.4651,-3.1008,-.4658;-4.5721,2.4553,-.6832;-4.1824,3.2098,-1.3837;-5.6374,2.2876,-.8825;-4.4505,2.8606,.3335;-2.4599,-1.3865,-.9836;-3.7551,-.6519,2.402;-3.3522,-.9425,1.4225;-2.9609,.5268,2.8559;-3.4092,1.2609,3.5316;-1.592,.7093,2.4976;-1.038,1.4973,3.0479;-1.0025,.044,1.6363;-5.2395,-.3107,2.2613;-5.6729,-.0031,3.2255;-5.3803,.5132,1.5468;-5.8025,-1.1823,1.8944;-2.7168,-3.6884,3.8341;-5.1765,-2.6499,5.0144;-5.6569,-2.6196,5.9971;-5.4935,-3.4338,4.321;-4.2263,-1.7677,4.6729;-3.8194,-.6659,5.5921;-4.7744,.0958,6.2798;-2.4604,-.3631,5.7717;-4.3814,1.1318,7.1268;-5.8367,-.1149,6.1326;-2.0673,.6682,6.6227;-1.705,-.9463,5.2386;-3.0273,1.4215,7.3004;-5.139,1.7215,7.6487;-1.005,.8865,6.7554;-2.7206,2.2361,7.9607;-3.5332,-1.8431,3.351;-2.7783,-2.9157,3.0581;-1.9834,-3.195,1.8239;-2.0675,-2.4135,1.062;-.9163,-3.3031,2.0811;-2.2938,-4.1546,1.3782;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1 0.0774842 0.0465905 0.0411988 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= 794 794 794 794 794 MxSgAt= 74 MxSgA2= 74. 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= 776 774 774 774 776 MxSgAt= 74 MxSgA2= 74. 1 2.0178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 C H H C C C C C H C H C H H H C C C 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 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.33548 0.00005 0.00027 -0.00025 -0.00009 -0.00071 -0.00546 -0.00004 -0.00001 -0.00004 0.00006 0.00030 -0.01301 -0.00043 -0.00006 -0.00122 -0.00012 -0.00006 -0.00003 0.00009 0.00000 -0.00007 -0.00006 0.00013 -0.00013 -0.00000 -0.00008 0.00138 -0.00001 -0.00023 -0.00041 -0.00265 -0.00084 -0.00005 -0.00000 -0.00005 -0.00099 -0.00002 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1.529 -1.706 0.277 1.429 46 C 13 -0.3137 0.8963 -0.3133 -0.4876 0.131 0.8632 0.8148 0.4236 0.3959 -0.0126 -0.0046 0.0173 -6.735 -2.473 9.208 -2.403 -0.882 3.286 -2.247 -0.825 3.071 47 H 1 0.9528 0.0269 -0.3025 0.231 0.5823 0.7794 -0.1971 0.8125 -0.5486 -0.5776 -0.4312 1.0087 41.792 31.2 -72.992 14.912 11.133 -26.045 13.94 10.407 -24.348 48 O 17 -0.1637 0.8132 -0.5585 -0.1113 0.5472 0.8295 0.9802 0.1979 0.001 -0.0114 -0.0103 0.0216 -1.525 -1.377 2.902 -0.544 -0.491 1.036 -0.509 -0.459 0.968 49 C 13 -0.195 0.9632 -0.1848 0.2315 0.2283 0.9457 0.9531 0.1417 -0.2675 -0.0049 -0.0041 0.009 -2.615 -2.203 4.818 -0.933 -0.786 1.719 -0.872 -0.735 1.607 50 H 1 0.1259 0.9876 -0.0942 -0.239 0.1224 0.9633 0.9628 -0.0987 0.2515 -0.0052 -0.0049 0.0101 -2.759 -2.619 5.377 -0.984 -0.934 1.919 -0.92 -0.873 1.794 51 H 1 -0.2394 0.7855 -0.5707 -0.3268 0.4883 0.8092 0.9143 0.3802 0.1398 -0.0037 -0.0023 0.006 -1.955 -1.234 3.188 -0.697 -0.44 1.138 -0.652 -0.411 1.063 52 H 1 0.6243 0.1921 0.7572 0.7613 -0.3673 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-0.000000646 -0.000079887 0.000160053 0.000108565 -0.000059955 0.000002696 0.000003269 -0.000000874 -0.000006003 -0.000002921 -0.000001139 -0.000006497 -0.000001255 -0.000006861 0.000000073 0.000002656 0.002941796 0.025617041 -0.029641469 -0.006235759 -0.032412770 0.041524182 -0.014461270 -0.000022901 0.047486708 0.003388690 -0.024752539 0.032997937 -0.014514791 -0.002909062 0.020042776 0.000111808 -0.001088875 0.001740745 0.056509044 0.008610999 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 2.0176 2.0180 2.0559 2.0188 2.0175 2.0181 2.0179 2.0179 2.0179 2.0170 2.0168 2.0164 2.0161 2.0168 2.0160 2.0168 2.0168 2.0168 2.0168 2.0167 2.0166 2.0167 2.0167 2.0168 2.0169 2.0169 2.0169 2.0169 2.0169 2.0169 2.0169 2.0169 2.0169 open 1 1 1 -3552.05352819869 -3552.05352906781 -0.000000869117 -3552.05352912767 -0.000000059863 -3552.05352913046 -0.000000002790 -3552.05352913124 -0.000000000779 -3552.05352913142 -0.000000000177 -3552.05352913159 -0.000000000176 -3552.05352913160 -0.000000000007 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NGot= 9830400000 LenX= 9828997265 LenY= 9828305873 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. 2.0169 (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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 C H H C C C C C H C H C H H H C C C 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 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.36585 -0.00003 0.00026 -0.00031 -0.00010 -0.00088 -0.00688 -0.00004 -0.00002 -0.00004 -0.00001 0.00027 -0.01322 -0.00043 -0.00006 -0.00087 -0.00011 -0.00005 -0.00003 0.00011 0.00000 -0.00007 -0.00008 0.00014 -0.00014 -0.00001 -0.00007 0.00142 0.00001 -0.00021 -0.00024 -0.00328 -0.00105 -0.00006 -0.00000 -0.00004 -0.00088 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AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;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;1/E:(6,7)(8,9);(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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;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;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/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;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-1.1906,-.0216,-.6386;1.4965,.7395,-.4173;2.6295,1.5286,-.2419;2.465,2.9059,-.1538;1.1906,3.4604,-.239;.1113,2.6038,-.4119;.2696,1.2829,-.5002;3.6195,1.0797,-.1739;1.0258,4.5366,-.171;-.9151,2.9688,-.4746;1.514,-.7358,-.531;2.6621,-1.5157,-.4778;.2973,-1.2887,-.706;2.5311,-2.8965,-.6128;3.6417,-1.0585,-.3369;.1745,-2.6076,-.8464;1.2749,-3.4572,-.8036;-.8394,-2.9822,-.9949;1.1351,-4.5315,-.9208;3.6588,3.8175,.025;4.7928,3.1376,.1881;3.5036,4.6065,1.091;3.8148,4.6124,-1.0373;3.7665,-3.7646,-.5228;4.1856,-3.8667,.7423;3.5443,-4.9983,-.9728;4.7734,-3.2498,-1.2322;-4.3862,-.0175,-1.1171;-5.4633,-.0142,-1.2802;-3.7121,-1.2451,-1.167;-3.7588,1.1998,-.8031;-2.5141,1.3351,-.5872;-4.4735,-2.516,-1.4002;-5.5139,-2.3343,-1.6956;-3.9662,-3.1178,-2.1686;-4.4651,-3.1008,-.4658;-4.5721,2.4553,-.6832;-4.1824,3.2098,-1.3837;-5.6374,2.2876,-.8825;-4.4505,2.8606,.3335;-2.4599,-1.3865,-.9836;-3.7551,-.6519,2.402;-3.3522,-.9425,1.4225;-2.9609,.5268,2.8559;-3.4092,1.2609,3.5316;-1.592,.7093,2.4976;-1.038,1.4973,3.0479;-1.0025,.044,1.6363;-5.2395,-.3107,2.2613;-5.6729,-.0031,3.2255;-5.3803,.5132,1.5468;-5.8025,-1.1823,1.8944;-2.7168,-3.6884,3.8341;-5.1765,-2.6499,5.0144;-5.6569,-2.6196,5.9971;-5.4935,-3.4338,4.321;-4.2263,-1.7677,4.6729;-3.8194,-.6659,5.5921;-4.7744,.0958,6.2798;-2.4604,-.3631,5.7717;-4.3814,1.1318,7.1268;-5.8367,-.1149,6.1326;-2.0673,.6682,6.6227;-1.705,-.9463,5.2386;-3.0273,1.4215,7.3004;-5.139,1.7215,7.6487;-1.005,.8865,6.7554;-2.7206,2.2361,7.9607;-3.5332,-1.8431,3.351;-2.7783,-2.9157,3.0581;-1.9834,-3.195,1.8239;-2.0675,-2.4135,1.062;-.9163,-3.3031,2.0811;-2.2938,-4.1546,1.3782;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633.2776192000001 AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;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;1/E:(6,7)(8,9);(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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;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;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/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;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-1.1906,-.0216,-.6386;1.4965,.7395,-.4173;2.6295,1.5286,-.2419;2.465,2.9059,-.1538;1.1906,3.4604,-.239;.1113,2.6038,-.4119;.2696,1.2829,-.5002;3.6195,1.0797,-.1739;1.0258,4.5366,-.171;-.9151,2.9688,-.4746;1.514,-.7358,-.531;2.6621,-1.5157,-.4778;.2973,-1.2887,-.706;2.5311,-2.8965,-.6128;3.6417,-1.0585,-.3369;.1745,-2.6076,-.8464;1.2749,-3.4572,-.8036;-.8394,-2.9822,-.9949;1.1351,-4.5315,-.9208;3.6588,3.8175,.025;4.7928,3.1376,.1881;3.5036,4.6065,1.091;3.8148,4.6124,-1.0373;3.7665,-3.7646,-.5228;4.1856,-3.8667,.7423;3.5443,-4.9983,-.9728;4.7734,-3.2498,-1.2322;-4.3862,-.0175,-1.1171;-5.4633,-.0142,-1.2802;-3.7121,-1.2451,-1.167;-3.7588,1.1998,-.8031;-2.5141,1.3351,-.5872;-4.4735,-2.516,-1.4002;-5.5139,-2.3343,-1.6956;-3.9662,-3.1178,-2.1686;-4.4651,-3.1008,-.4658;-4.5721,2.4553,-.6832;-4.1824,3.2098,-1.3837;-5.6374,2.2876,-.8825;-4.4505,2.8606,.3335;-2.4599,-1.3865,-.9836;-3.7551,-.6519,2.402;-3.3522,-.9425,1.4225;-2.9609,.5268,2.8559;-3.4092,1.2609,3.5316;-1.592,.7093,2.4976;-1.038,1.4973,3.0479;-1.0025,.044,1.6363;-5.2395,-.3107,2.2613;-5.6729,-.0031,3.2255;-5.3803,.5132,1.5468;-5.8025,-1.1823,1.8944;-2.7168,-3.6884,3.8341;-5.1765,-2.6499,5.0144;-5.6569,-2.6196,5.9971;-5.4935,-3.4338,4.321;-4.2263,-1.7677,4.6729;-3.8194,-.6659,5.5921;-4.7744,.0958,6.2798;-2.4604,-.3631,5.7717;-4.3814,1.1318,7.1268;-5.8367,-.1149,6.1326;-2.0673,.6682,6.6227;-1.705,-.9463,5.2386;-3.0273,1.4215,7.3004;-5.139,1.7215,7.6487;-1.005,.8865,6.7554;-2.7206,2.2361,7.9607;-3.5332,-1.8431,3.351;-2.7783,-2.9157,3.0581;-1.9834,-3.195,1.8239;-2.0675,-2.4135,1.062;-.9163,-3.3031,2.0811;-2.2938,-4.1546,1.3782;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 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 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 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 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_S_anti.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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 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 41 42 42 42 42 44 44 46 46 49 49 49 53 54 54 54 57 57 58 58 59 59 60 60 61 61 63 63 65 69 70 71 71 71 7 13 32 41 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 72 43 44 49 69 45 46 47 48 50 51 52 70 55 56 57 58 69 59 60 61 62 63 64 65 66 65 67 68 70 71 72 73 74 1.9628 1.9554 1.896 1.8956 1.3917 1.3445 1.4797 1.3899 1.0891 1.3924 1.5127 1.3887 1.0908 1.3333 1.0912 1.389 1.3479 1.3935 1.0902 1.332 1.3889 1.5126 1.3909 1.091 1.0896 1.3322 1.3353 1.3359 1.3366 1.3319 1.3351 1.0894 1.4014 1.405 1.4997 1.2735 1.2705 1.5007 1.0968 1.0999 1.1023 1.1009 1.0966 1.1012 2.3223 1.0983 1.492 1.5296 1.5391 1.0938 1.4267 1.1094 1.2377 1.101 1.0996 1.1006 1.0968 1.0943 1.0935 1.3408 1.4914 1.4945 1.4018 1.4039 1.3947 1.0929 1.3936 1.0931 1.3956 1.0927 1.3959 1.0927 1.0926 1.344 1.4944 1.0946 1.1029 1.1027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 7 7 13 32 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 30 43 43 43 44 44 49 42 42 45 44 44 47 42 42 42 50 50 51 55 55 56 54 54 58 57 57 59 58 58 61 58 58 63 59 59 65 60 60 65 61 61 63 42 42 57 53 53 69 70 70 70 72 72 73 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 41 41 42 42 42 42 42 42 44 44 44 46 46 46 49 49 49 49 49 49 54 54 54 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 63 63 63 65 65 65 69 69 69 70 70 70 71 71 71 71 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112.5858 108.7748 109.4523 107.2243 109.3495 127.2067 92.5792 110.0071 106.5641 109.4526 106.9893 111.6146 110.3114 111.6689 119.9962 122.3668 117.554 116.4511 124.2644 119.2812 111.3324 110.556 110.5135 108.0163 108.1711 108.1407 117.515 121.4413 121.0414 121.4958 121.3798 117.1239 121.1917 120.1474 118.657 120.6349 119.4265 119.9275 120.7142 119.4399 119.8457 120.2078 119.7097 120.0808 120.1211 119.7575 120.1212 119.6632 120.1557 120.1808 116.0739 124.3543 119.5708 116.0717 115.0185 128.8989 113.6105 109.8982 110.2842 107.8613 108.5651 106.3355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A132 A133 A134 A135 A136 A137 7 13 41 7 13 41 1 1 72 1 1 72 41 32 71 41 32 71 32 41 8 32 41 8 -1 -1 -1 -2 -2 -2 185.423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.1215 191.1853 173.695 181.3755 197.2223 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 13 13 32 32 7 7 41 41 7 41 13 13 32 32 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 28 33 33 28 37 28 28 28 32 32 32 1 1 1 30 30 30 43 43 49 49 69 69 43 43 43 44 44 44 69 69 69 43 43 44 44 49 49 42 42 45 45 55 55 56 56 54 54 69 69 54 54 58 58 57 57 60 60 57 57 59 59 58 58 62 62 58 58 64 64 59 59 66 66 60 60 67 67 42 42 57 57 53 53 53 69 69 69 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 30 30 31 31 31 31 31 31 31 31 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 54 54 54 54 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 69 69 69 69 70 70 70 70 70 70 7 7 7 7 13 13 13 13 32 32 41 41 41 41 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 41 41 32 32 37 37 37 37 37 37 71 71 71 71 71 71 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 69 69 69 69 69 69 46 46 46 46 57 57 57 57 58 58 58 58 69 69 69 69 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 65 65 65 65 65 65 65 65 70 70 70 70 71 71 71 71 71 71 2 6 2 6 11 16 11 16 31 31 30 72 30 72 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 72 1 72 1 1 38 39 40 38 39 40 70 73 74 70 73 74 45 46 45 46 45 46 50 51 52 50 51 52 50 51 52 57 70 57 70 57 70 47 48 47 48 58 69 58 69 59 60 59 60 42 70 42 70 61 62 61 62 63 64 63 64 65 66 65 66 65 67 65 67 63 68 63 68 61 68 61 68 53 71 53 71 72 73 74 72 73 74 -4.584 179.2598 176.2278 0.0716 4.7821 -178.3393 178.5593 -4.5621 170.6081 -3.0869 -175.1134 67.2276 3.5111 -114.148 -0.0399 179.8811 179.853 -0.226 -176.5062 -0.1492 3.5907 179.9476 -0.0523 -179.5565 179.8475 0.3434 0.1176 -179.4666 -179.8035 0.6123 -0.0134 179.83 179.5769 -0.5798 -5.0444 -125.5535 115.2956 175.3688 54.8598 -64.2912 -0.1793 179.2518 179.9743 -0.5946 176.2101 0.2619 -3.2537 -179.2018 -179.3501 0.4676 0.1197 179.9374 -4.1302 178.8241 176.3485 -0.6973 0.4015 -178.4818 -179.4161 1.7005 -175.9641 3.9232 0.7526 -179.3601 -0.3533 179.5216 178.5082 -1.6169 74.4612 -165.3821 -44.7763 -104.4094 15.7474 136.3532 -0.2254 179.897 179.8939 0.0163 -1.7373 -179.4172 175.0054 -2.6746 179.8734 0.7717 3.1295 -175.9723 10.424 133.1158 -109.9668 -171.6932 -49.0014 67.916 -1.3282 108.34 -179.1113 -69.4431 0.4763 179.6158 -122.9305 -1.0661 120.2945 57.8878 179.7522 -58.8872 89.9754 -42.5886 -152.6769 -43.7888 -176.3529 73.5588 152.508 -30.8851 33.064 -150.3291 -91.6974 84.9095 -179.3403 -59.2698 60.4226 -61.6201 58.4505 178.1429 62.3801 -177.5494 -57.857 -169.2379 10.4126 75.2343 -105.1151 -49.496 130.1546 -167.9068 11.4237 8.7787 -171.8908 -2.7036 177.5737 177.8518 -1.8709 -44.4385 136.2885 135.2956 -43.9775 115.925 -63.7433 -63.8093 116.5223 -179.3872 -0.6014 -0.1035 178.6822 179.687 -0.4688 0.3957 -179.7601 -0.0629 179.4656 -178.8426 0.6859 -0.5219 179.6374 179.6345 -0.2062 -0.0582 179.7329 -179.5849 0.2062 0.3484 -179.4426 -179.8114 0.3976 -179.774 1.4983 -0.1348 -178.8625 179.5354 -59.5205 57.395 -1.7258 119.2184 -123.8662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00069 0.00082 0.00085 0.00145 0.00161 0.00225 0.00275 0.00426 0.00440 0.00515 0.00594 0.00689 0.00848 0.00942 0.01016 0.01084 0.01231 0.01246 0.01324 0.01485 0.01529 0.01585 0.01661 0.01712 0.01746 0.01839 0.01869 0.01899 0.01924 0.01978 0.02021 0.02047 0.02100 0.02288 0.02317 0.02426 0.02436 0.02470 0.02522 0.02532 0.02595 0.02629 0.02692 0.02739 0.02775 0.02844 0.02983 0.03004 0.03010 0.03076 0.03162 0.03200 0.03255 0.03481 0.03906 0.03975 0.03980 0.04365 0.04387 0.04419 0.04742 0.05120 0.05165 0.05235 0.05493 0.05497 0.05891 0.06751 0.07350 0.08199 0.08463 0.09381 0.10117 0.10165 0.10704 0.10747 0.11115 0.11163 0.11276 0.11390 0.11518 0.11660 0.11771 0.11913 0.11979 0.12111 0.12114 0.12122 0.12157 0.12449 0.12502 0.12552 0.12567 0.12774 0.12800 0.12888 0.12932 0.13054 0.13457 0.13619 0.13679 0.13782 0.13815 0.14106 0.14179 0.14325 0.14748 0.15136 0.15720 0.16005 0.16654 0.16761 0.17577 0.18109 0.18878 0.19010 0.19248 0.19508 0.19584 0.19707 0.19755 0.19919 0.19997 0.20131 0.20760 0.20998 0.21072 0.21405 0.21954 0.22204 0.23109 0.23615 0.23948 0.24129 0.24330 0.26298 0.26362 0.26503 0.26868 0.27223 0.28473 0.29259 0.29443 0.29628 0.31162 0.31309 0.31759 0.32182 0.32539 0.32722 0.32812 0.33729 0.33793 0.34210 0.34340 0.34394 0.34446 0.34529 0.34570 0.34652 0.34844 0.34892 0.35267 0.35519 0.35534 0.35582 0.36193 0.36208 0.36277 0.36366 0.36419 0.36462 0.36567 0.36697 0.37016 0.37105 0.37156 0.37214 0.37284 0.37361 0.37535 0.37824 0.38129 0.38312 0.39264 0.39374 0.39395 0.39932 0.40135 0.41429 0.42717 0.42978 0.43541 0.44880 0.45057 0.45694 0.46650 0.47871 0.48697 0.48897 0.50129 0.50269 0.51600 0.52235 0.52421 0.56621 0.56707 0.56775 0.57105 0.58079 0.63311 0.64207 0.67240 0.75369 1.06490 2.35460 Angle between quadratic step and forces= 78.27 degrees. 1 2 0.00057275 0.00000054 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 3.70921 3.69525 3.58290 3.58213 2.63002 2.54069 2.79631 2.62652 2.05818 2.63134 2.85852 2.62433 2.06133 2.51959 2.06203 2.62480 2.54709 2.63338 2.06014 2.51715 2.62455 2.85835 2.62846 2.06178 2.05914 2.51748 2.52327 2.52445 2.52575 2.51687 2.52292 2.05863 2.64821 2.65507 2.83409 2.40651 2.40081 2.83594 2.07256 2.07850 2.08313 2.08040 2.07230 2.08096 4.38856 2.07542 2.81947 2.89051 2.90840 2.06694 2.69611 2.09653 2.33891 2.08056 2.07786 2.07976 2.07269 2.06789 2.06650 2.53383 2.81840 2.82426 2.64904 2.65293 2.63555 2.06526 2.63357 2.06570 2.63729 2.06490 2.63779 2.06483 2.06470 2.53978 2.82394 2.06850 2.08417 2.08377 1.43743 1.61269 1.60742 1.62355 2.11941 2.17166 1.99211 2.06412 2.11075 2.10832 2.09326 2.10753 2.08237 2.06382 2.12624 2.09312 2.12600 2.13162 2.02552 1.99837 2.18312 2.09976 2.17319 1.99135 2.11861 2.06572 2.10852 2.10894 2.00049 2.18356 2.09785 2.09253 2.07851 2.11197 2.12791 2.02636 2.12891 2.06364 2.12812 2.09142 1.95916 1.93767 1.93559 1.87840 1.87722 1.87214 1.93511 1.95551 1.94229 1.87692 1.87119 1.87915 2.06340 2.06268 2.15576 2.09869 2.17135 2.01250 2.17448 2.09516 2.01345 2.21818 1.96392 1.91570 1.89012 1.91773 1.90015 1.87378 1.90778 1.96499 1.89848 1.91030 1.87142 1.90851 2.22018 1.61581 1.91999 1.85989 1.91031 1.86732 1.94804 1.92530 1.94899 2.09433 2.13570 2.05170 2.03246 2.16882 2.08185 1.94312 1.92957 1.92882 1.88524 1.88794 1.88741 2.05102 2.11955 2.11257 2.12050 2.11848 2.04420 2.11519 2.09697 2.07096 2.10548 2.08439 2.09313 2.10686 2.08462 2.09170 2.09802 2.08933 2.09580 2.09651 2.09016 2.09651 2.08852 2.09711 2.09755 2.02587 2.17039 2.08690 2.02583 2.00745 2.24971 1.98288 1.91809 1.92482 1.88253 1.89482 1.85590 3.23624 3.23098 3.33681 3.03155 3.16560 3.44218 -0.08001 3.12867 3.07576 0.00125 0.08346 -3.11261 3.11645 -0.07962 2.97767 -0.05388 -3.05631 1.17334 0.06128 -1.99226 -0.00070 3.13952 3.13903 -0.00394 -3.08061 -0.00260 0.06267 3.14068 -0.00091 -3.13385 3.13893 0.00599 0.00205 -3.13228 -3.13816 0.01069 -0.00023 3.13862 3.13421 -0.01012 -0.08804 -2.19132 2.01229 3.06076 0.95748 -1.12209 -0.00313 3.12853 3.14114 -0.01038 3.07545 0.00457 -0.05679 -3.12766 -3.13025 0.00816 0.00209 3.14050 -0.07208 3.12107 3.07786 -0.01217 0.00701 -3.11510 -3.13140 0.02968 -3.07115 0.06847 0.01314 -3.13042 -0.00617 3.13324 3.11556 -0.02822 1.29959 -2.88646 -0.78149 -1.82229 0.27484 2.37981 -0.00393 3.13980 3.13974 0.00028 -0.03032 -3.13142 3.05442 -0.04668 3.13938 0.01347 0.05462 -3.07130 0.18193 2.32331 -1.91928 -2.99661 -0.85524 1.18536 -0.02318 1.89089 -3.12608 -1.21201 0.00831 3.13489 -2.14554 -0.01861 2.09953 1.01033 3.13727 -1.02778 1.57037 -0.74331 -2.66472 -0.76426 -3.07794 1.28384 2.66177 -0.53905 0.57708 -2.62374 -1.60042 1.48195 -3.13008 -1.03445 1.05457 -1.07547 1.02015 3.10918 1.08874 -3.09882 -1.00979 -2.95376 0.18173 1.31309 -1.83461 -0.86387 2.27163 -2.93053 0.19938 0.15322 -3.00006 -0.04719 3.09925 3.10410 -0.03265 -0.77560 2.37868 2.36135 -0.76755 2.02327 -1.11253 -1.11368 2.03370 -3.13090 -0.01050 -0.00181 3.11859 3.13613 -0.00818 0.00691 -3.13741 -0.00110 3.13227 -3.12139 0.01197 -0.00911 3.13526 3.13521 -0.00360 -0.00102 3.13693 -3.13435 0.00360 0.00608 -3.13186 -3.13830 0.00694 -3.13765 0.02615 -0.00235 -3.12174 3.13348 -1.03883 1.00173 -0.03012 2.08075 -2.16187 -0.00000 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-1.03438 1.05464 -1.07539 1.02025 3.10927 1.08882 -3.09873 -1.00971 -2.95368 0.18173 1.31313 -1.83464 -0.86381 2.27160 -2.93095 0.19901 0.15287 -3.00035 -0.04719 3.09923 3.10411 -0.03266 -0.77533 2.37891 2.36164 -0.76731 2.02307 -1.11265 -1.11390 2.03356 -3.13097 -0.01057 -0.00184 3.11856 3.13620 -0.00813 0.00693 -3.13740 -0.00108 3.13227 -3.12138 0.01198 -0.00911 3.13526 3.13523 -0.00359 -0.00101 3.13693 -3.13433 0.00361 0.00606 -3.13187 -3.13831 0.00693 -3.13755 0.02621 -0.00234 -3.12177 3.13440 -1.03795 1.00262 -0.02916 2.08167 -2.16094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.002322 0.000572 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.581612e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 74 74 74 1.00e+00 60 T 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 -0.0761625292 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.0774842 0.0465905 0.0411988 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= 776 774 774 774 776 MxSgAt= 74 MxSgA2= 74. 1 open 1 1 1 -3552.05352913190 -3552.05352913 1 2.0169 3.529604690556e+03 -2.098790117943e+04 7.577567560773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 9830400000 LenX= 9828997265 LenY= 9828305873 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. 2.0169 Using compressed storage, NAtomX= 74. Will process 75 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=111111111111111111111111 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. 22837 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 9830400000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. 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= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 225 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 222 vectors produced by pass 0 Test12= 2.08D-13 1.00D-09 XBig12= 4.68D+02 6.83D+00. AX will form 72 AO Fock derivatives at one time. 222 vectors produced by pass 1 Test12= 2.08D-13 1.00D-09 XBig12= 3.86D+01 1.22D+00. 222 vectors produced by pass 2 Test12= 2.08D-13 1.00D-09 XBig12= 1.05D+00 2.02D-01. 222 vectors produced by pass 3 Test12= 2.08D-13 1.00D-09 XBig12= 2.21D-02 1.77D-02. 222 vectors produced by pass 4 Test12= 2.08D-13 1.00D-09 XBig12= 4.01D-04 2.04D-03. 222 vectors produced by pass 5 Test12= 2.08D-13 1.00D-09 XBig12= 5.29D-06 2.45D-04. 222 vectors produced by pass 6 Test12= 2.08D-13 1.00D-09 XBig12= 6.38D-08 2.21D-05. 145 vectors produced by pass 7 Test12= 2.08D-13 1.00D-09 XBig12= 7.06D-10 2.60D-06. 37 vectors produced by pass 8 Test12= 2.08D-13 1.00D-09 XBig12= 6.43D-12 1.67D-07. 3 vectors produced by pass 9 Test12= 2.08D-13 1.00D-09 XBig12= 7.11D-14 2.08D-08. 2 vectors produced by pass 10 Test12= 2.08D-13 1.00D-09 XBig12= 8.90D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 1741 with 225 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 548.92 Bohr**3. 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1.047 4.312 -1.912 0.374 1.539 -1.788 0.349 1.438 46 C 13 -0.3622 0.8773 -0.3149 -0.4769 0.1158 0.8713 0.8008 0.4658 0.3765 -0.0133 -0.0041 0.0175 -7.101 -2.212 9.313 -2.534 -0.789 3.323 -2.369 -0.738 3.107 47 H 1 0.9666 0.098 -0.2369 0.1137 0.6642 0.7389 -0.2298 0.7411 -0.6309 -0.558 -0.4536 1.0116 40.373 32.824 -73.198 14.406 11.713 -26.119 13.467 10.949 -24.416 48 O 17 -0.2237 0.9264 -0.3029 -0.0675 0.2953 0.953 0.9723 0.2336 -0.0035 -0.0118 -0.0111 0.0228 -1.579 -1.483 3.062 -0.563 -0.529 1.093 -0.527 -0.495 1.021 49 C 13 -0.1893 0.9562 -0.2234 0.2333 0.2648 0.9357 0.9538 0.125 -0.2732 -0.0051 -0.0041 0.0092 -2.702 -2.198 4.9 -0.964 -0.784 1.748 -0.901 -0.733 1.634 50 H 1 -0.0674 0.9461 0.3168 -0.2704 -0.323 0.9069 0.9604 -0.0245 0.2776 -0.0057 -0.0047 0.0104 -3.042 -2.493 5.535 -1.085 -0.89 1.975 -1.015 -0.832 1.846 51 H 1 -0.2943 0.7172 -0.6317 -0.3633 0.5275 0.768 0.884 0.4555 0.1053 -0.0036 -0.0024 0.006 -1.902 -1.302 3.204 -0.679 -0.465 1.143 -0.634 -0.434 1.069 52 H 1 0.4896 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2554 13.4661 18.4124 26.4564 31.1689 32.4879 39.7010 42.4295 47.0165 59.6735 64.2016 66.2107 69.4780 74.2336 79.5063 85.7095 89.4327 96.5095 105.7827 108.6848 114.9865 148.8820 153.8315 156.5031 160.9672 165.8560 170.8919 179.5653 184.2701 187.8684 188.2297 193.8937 199.2402 216.1454 230.0258 234.3281 239.1889 258.1130 269.4460 271.7038 276.2124 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Gaussian 16 9-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633.2776192000001 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chk=6_S_anti.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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 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 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 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 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_S_anti.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 74 74 74 1.00e+00 60 T 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 -0.0761625292 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.0774842 0.0465905 0.0411988 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= 1887 1870 1871 1882 1887 MxSgAt= 74 MxSgA2= 74. 1 open 1 1 1 -3553.56261197694 -3553.83063087595 -0.268018899008 -3554.65615488761 -0.825524011658 -3554.65736896960 -0.001214081989 -3554.65757966883 -0.000210699240 -3554.65770501114 -0.000125342303 -3554.65771419721 -0.000009186068 -3554.65771548733 -0.000001290126 -3554.65771587466 -0.000000387324 -3554.65771613584 -0.000000261189 -3554.65771634593 -0.000000210088 -3554.65771650252 -0.000000156587 -3554.65771661328 -0.000000110759 -3554.65771670816 -0.000000094881 -3554.65771678166 -0.000000073497 -3554.65771682347 -0.000000041811 -3554.65771685436 -0.000000030891 -3554.65771688352 -0.000000029163 -3554.65771690083 -0.000000017312 -3554.65771690449 -0.000000003659 -3554.65771690518 -0.000000000684 -3554.65771690538 -0.000000000206 -3554.65771690583 -0.000000000449 -3554.65771690599 -0.000000000158 -3554.65771690618 -0.000000000193 -3554.65771690640 -0.000000000218 -3554.65771690679 -0.000000000392 -3554.65771690674 0.000000000050 -3554.65771690680 -0.000000000052 -3554.65771691 29 2.0163 3.542121836661e+03 -2.100559906586e+04 7.580144113319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7518518848 LenY= 7514198686 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. 2.0163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 C H H C C C C C H C H C H H H C C C 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 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.32011 0.00021 0.00012 -0.00008 -0.00015 -0.00056 -0.00518 -0.00005 -0.00002 -0.00004 0.00025 0.00009 -0.01021 -0.00013 -0.00006 -0.00053 -0.00021 -0.00005 -0.00003 0.00008 0.00000 -0.00005 -0.00006 0.00011 -0.00010 -0.00000 -0.00005 0.00119 0.00001 -0.00006 -0.00004 -0.00199 -0.00086 -0.00007 -0.00000 -0.00005 -0.00078 -0.00003 -0.00005 -0.00000 -0.00334 -0.01915 0.00686 0.04242 -0.01003 -0.02650 0.00017 0.11604 0.00772 -0.00019 -0.00024 0.00087 0.00077 0.00178 -0.00011 -0.00017 -0.00170 0.00108 -0.00067 0.00369 0.00044 0.00005 0.00019 0.00063 -0.00047 -0.00013 -0.00012 0.00002 0.03233 -0.00015 0.00017 0.00000 0.00061 0.00042 169.32361 0.12057 0.06769 -0.04571 -0.08646 -0.31613 -0.83674 -0.10817 -0.03970 -0.07839 0.13957 0.05224 -1.64890 -0.07442 -0.14221 -0.29578 -0.11538 -0.10326 -0.06933 0.04488 0.00948 -0.10411 -0.12411 0.05987 -0.21951 -0.00621 -0.10328 0.66826 0.02176 -0.03332 -0.02041 0.60279 -0.48101 -0.15223 -0.01087 -0.11030 -0.43664 -0.07357 -0.10772 -0.00141 1.01185 -10.76578 15.34005 23.84375 -22.42520 -14.89312 0.37931 -35.17051 4.34179 -0.41952 -0.53984 1.93612 1.71012 1.00166 -0.24597 -0.37049 -0.95739 0.60728 -0.37635 2.07398 0.24581 0.11224 0.10842 1.41239 -0.26315 -0.28620 -0.26677 0.05130 18.17394 -0.08445 0.09537 0.00911 1.36596 0.93981 60.41887 0.04302 0.02415 -0.01631 -0.03085 -0.11280 -0.29857 -0.03860 -0.01417 -0.02797 0.04980 0.01864 -0.58837 -0.02656 -0.05074 -0.10554 -0.04117 -0.03685 -0.02474 0.01602 0.00338 -0.03715 -0.04428 0.02136 -0.07833 -0.00222 -0.03685 0.23845 0.00777 -0.01189 -0.00728 0.21509 -0.17164 -0.05432 -0.00388 -0.03936 -0.15580 -0.02625 -0.03844 -0.00050 0.36105 -3.84150 5.47371 8.50804 -8.00187 -5.31423 0.13535 -12.54971 1.54926 -0.14970 -0.19263 0.69085 0.61021 0.35742 -0.08777 -0.13220 -0.34162 0.21669 -0.13429 0.74005 0.08771 0.04005 0.03869 0.50397 -0.09390 -0.10212 -0.09519 0.01831 6.48491 -0.03013 0.03403 0.00325 0.48741 0.33535 56.48028 0.04022 0.02258 -0.01525 -0.02884 -0.10545 -0.27911 -0.03608 -0.01324 -0.02615 0.04656 0.01742 -0.55001 -0.02483 -0.04744 -0.09866 -0.03849 -0.03444 -0.02313 0.01497 0.00316 -0.03473 -0.04140 0.01997 -0.07322 -0.00207 -0.03445 0.22291 0.00726 -0.01111 -0.00681 0.20107 -0.16045 -0.05078 -0.00363 -0.03679 -0.14565 -0.02454 -0.03593 -0.00047 0.33752 -3.59108 5.11689 7.95342 -7.48024 -4.96781 0.12653 -11.73162 1.44827 -0.13994 -0.18007 0.64582 0.57043 0.33412 -0.08205 -0.12358 -0.31935 0.20257 -0.12554 0.69180 0.08199 0.03744 0.03617 0.47112 -0.08778 -0.09547 -0.08899 0.01711 6.06217 -0.02817 0.03181 0.00304 0.45564 0.31349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 -1.398784 0.012747 0.003379 0.002724 -0.000523 -0.001599 0.001377 0.002977 -0.000571 -0.006629 0.012960 0.002892 -0.001618 0.002931 0.002920 -0.000958 -0.000960 -0.006312 -0.000621 0.000855 0.001016 0.000623 0.000489 0.000778 0.000356 0.000338 0.000457 0.007403 0.003589 0.008012 0.008428 0.008334 0.001099 0.001155 -0.000135 0.000432 0.000644 -0.000104 0.001622 0.000155 0.010477 -0.003674 0.000608 -0.297028 -0.023891 -0.008524 0.008551 -0.495512 0.021248 0.007876 0.009117 0.003995 -0.002238 0.006759 -0.000066 -0.000016 -0.002639 -0.009164 0.001094 -0.006835 -0.005478 0.000538 -0.006750 -0.003113 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-0.000849 -0.000730 -0.000527 -0.000408 -0.000799 -0.000482 -0.000603 -0.000392 0.000936 -0.000506 -0.006030 -0.004940 0.022287 -0.000469 -0.000504 -0.000601 -0.001369 0.000900 -0.000592 -0.000486 -0.000803 0.024528 0.010367 0.000348 0.399134 0.014591 -0.013446 -0.001775 0.130242 -0.011276 -0.003123 -0.003603 -0.002762 -0.001248 -0.004968 0.000894 -0.000548 0.004231 0.008960 0.001823 0.015342 0.006225 0.000859 0.007487 0.005009 0.001525 0.001117 0.002754 0.001525 -0.005679 -0.005765 -0.000894 -0.002489 -0.002001 -0.001650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 0.068747 0.006280 0.002389 0.002670 0.003243 0.007510 0.016524 0.000954 0.002029 0.002487 -0.006586 -0.002299 -0.012909 -0.002605 -0.000977 -0.007464 -0.002782 -0.002498 -0.001797 0.001281 0.000864 0.000939 0.000744 -0.001213 -0.000697 -0.000957 -0.000764 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-58.603 129.843 1 Co 59 -0.2211 0.7607 -0.6103 -0.1981 0.5777 0.7918 0.9549 0.296 0.023 -0.0082 -0.0065 0.0147 -1.106 -0.866 1.973 -0.395 -0.309 0.704 -0.369 -0.289 0.658 2 C 13 -0.343 0.939 -0.0261 0.0656 0.0517 0.9965 0.9371 0.3401 -0.0793 -0.0032 -0.0011 0.0043 -0.429 -0.146 0.574 -0.153 -0.052 0.205 -0.143 -0.049 0.192 3 C 13 -0.0094 -0.0045 0.9999 -0.5941 0.8044 -0.002 0.8044 0.5941 0.0102 -0.0038 -9.0E-4 0.0047 -0.511 -0.12 0.63 -0.182 -0.043 0.225 -0.17 -0.04 0.21 4 C 13 0.811 -0.5402 0.2246 -0.0498 0.3188 0.9465 0.5829 0.7788 -0.2317 -0.003 -0.0013 0.0042 -0.399 -0.168 0.567 -0.142 -0.06 0.202 -0.133 -0.056 0.189 5 C 13 0.4508 -0.2432 0.8589 0.7561 -0.4074 -0.5122 0.4745 0.8802 2.0E-4 -0.0073 -0.0051 0.0123 -0.974 -0.681 1.655 -0.347 -0.243 0.59 -0.325 -0.227 0.552 6 C 13 0.7105 -0.6986 0.0843 -0.0435 0.076 0.9962 0.7024 0.7114 -0.0236 -0.015 -0.0032 0.0182 -0.578 -0.122 0.7 -0.206 -0.043 0.25 -0.193 -0.041 0.234 7 N 14 -0.1992 0.9772 -0.0733 0.0375 0.0824 0.9959 0.9792 0.1957 -0.0531 -0.0018 -0.0014 0.0032 -0.957 -0.741 1.697 -0.341 -0.264 0.606 -0.319 -0.247 0.566 8 H 1 0.8318 -0.4355 0.3441 -0.2556 0.2497 0.934 0.4927 0.8649 -0.0963 -0.0018 -0.0013 0.0031 -0.948 -0.684 1.632 -0.338 -0.244 0.582 -0.316 -0.228 0.544 9 H 1 0.9455 -0.1084 0.3069 -0.2923 0.1319 0.9472 0.1431 0.9853 -0.093 -0.0073 -0.004 0.0113 -3.892 -2.112 6.003 -1.389 -0.754 2.142 -1.298 -0.704 2.002 10 H 1 0.1159 0.277 0.9539 0.2903 0.9089 -0.2992 0.9499 -0.3116 -0.0249 -0.0082 -0.007 0.0151 -1.094 -0.937 2.031 -0.39 -0.335 0.725 -0.365 -0.313 0.678 11 C 13 0.3546 0.928 0.1147 0.0965 -0.1584 0.9827 0.93 -0.3374 -0.1457 -0.0034 -5.0E-4 0.0038 -0.45 -0.065 0.515 -0.161 -0.023 0.184 -0.15 -0.022 0.172 12 C 13 0.7556 0.6439 0.1203 0.002 -0.1859 0.9826 -0.655 0.7422 0.1418 -0.013 -5.0E-4 0.0135 -0.502 -0.02 0.522 -0.179 -0.007 0.186 -0.167 -0.007 0.174 13 N 14 -0.0578 -0.1542 0.9863 0.6092 0.7772 0.1572 0.7909 -0.61 -0.049 -0.0046 -4.0E-4 0.0049 -0.611 -0.051 0.663 -0.218 -0.018 0.236 -0.204 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8.35924 8.38611 8.38763 8.39689 8.40260 8.53441 8.53959 8.55635 8.56086 8.64847 8.65812 8.76466 8.76913 8.84409 8.84833 8.86222 8.86994 8.96477 8.97343 9.02017 9.02838 9.06305 9.06605 9.07984 9.08667 9.17173 9.17940 9.23194 9.23599 10.09122 10.09293 10.11602 10.11965 10.12272 10.12667 10.12872 10.20572 10.23286 10.64003 10.71650 10.74302 10.76428 10.77923 11.05328 11.07069 22.82386 22.86299 22.90528 23.00249 23.01268 23.04374 23.12930 23.15434 23.19231 23.20671 23.21441 23.24961 23.26361 23.28454 23.30853 23.31843 23.34368 23.36444 23.37819 23.43211 23.54182 23.56441 23.58275 23.60586 23.70748 23.71334 23.72779 23.73943 23.79622 23.81847 23.85603 24.16696 32.95442 33.08951 44.35191 44.47566 44.51128 57.23648 57.27401 57.33360 57.35520 57.46632 57.49240 -6.3524 1.1370 0.3448 6.4626 -211.6259 -225.5415 -240.3364 -3.3005 -8.4363 13.6948 14.2087 0.2931 -14.5018 -3.3005 -8.4363 13.6948 428.6289 164.6144 -857.6987 124.3648 69.5389 -259.5484 158.0547 138.9292 -313.1637 -33.3341 -15505.6255 -8458.4955 -12871.2821 -638.0507 3572.8256 -629.3152 170.3223 3581.4825 823.6999 -4309.3436 -4494.9390 -3542.1817 132.7329 1280.2021 -441.5066 GINC-NODO02 AIMARA 2025-09-10T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3554.6577169 S2=2.016345 S2-1=0. S2A=2.000142 RMSD=1.929e-09 Dipole=-1.1919689,0.8492232,-1.8464411 Quadrupole=10.5638172,0.2178914,-10.7817086,-2.4538712,-6.2721736,10.1817286 PG=C01 [X(C32H30Co1F6N2O3)] 0 -1.1905979855 -0.0215566442 -0.6386377464 0 1.4965434774 0.7394821996 -0.4173431826 0 2.6294569104 1.5285858409 -0.2418814507 0 2.4650423597 2.9059095074 -0.1538201149 0 1.190610074 3.4604100234 -0.2389574407 0 0.111319005 2.603795128 -0.411939975 0 0.2695568586 1.2828544954 -0.5001860557 0 3.6194512063 1.0796726341 -0.1738901449 0 1.0258310102 4.5365589773 -0.1710046238 0 -0.9151036611 2.9687742927 -0.4745557781 0 1.5139905354 -0.7357861533 -0.530985912 0 2.6621012294 -1.5157100995 -0.4777802033 0 0.2972524938 -1.2886504203 -0.7059863272 0 2.5311273738 -2.896478393 -0.6128165193 0 3.6416851044 -1.0584813587 -0.3368795955 0 0.1745343916 -2.6075507004 -0.8463914823 0 1.2749240769 -3.4572403253 -0.8036348703 0 -0.8393548281 -2.9822001394 -0.9949021219 0 1.135079831 -4.5315079588 -0.9207847681 0 3.6588384192 3.8175229259 0.0249679636 0 4.7928049714 3.1376277923 0.1880705866 0 3.5036028945 4.606483996 1.0909640274 0 3.8148089302 4.6124234841 -1.037287882 0 3.7664644855 -3.7646448983 -0.522763356 0 4.185600233 -3.8667376059 0.7422721971 0 3.5442855436 -4.9983363763 -0.9727892197 0 4.7734301814 -3.2497736687 -1.2322287446 0 -4.3861556406 -0.0175090998 -1.1171081683 0 -5.463252784 -0.0141597588 -1.2802013779 0 -3.7121204615 -1.245119771 -1.167036745 0 -3.7587839537 1.1997905586 -0.8030727664 0 -2.5141253833 1.3350587204 -0.587237806 0 -4.4734614712 -2.516023305 -1.4002070479 0 -5.5139346693 -2.3343080053 -1.6956037009 0 -3.9662059147 -3.1177709979 -2.1685535936 0 -4.4650630656 -3.1008406228 -0.4658186162 0 -4.5721497808 2.455257172 -0.683167209 0 -4.1823970364 3.2097752367 -1.3837249415 0 -5.6373873557 2.2876131485 -0.8824716752 0 -4.4505462467 2.8605949412 0.3334677596 0 -2.4598908696 -1.3865262999 -0.9835903938 0 -3.7550970458 -0.6518588522 2.4019862998 0 -3.3521521955 -0.9424888539 1.4225192948 0 -2.9609126188 0.5268235629 2.8559055812 0 -3.4092248134 1.2608646369 3.5315931027 0 -1.592032677 0.7092902667 2.4975677022 0 -1.0379571256 1.497333806 3.0478750308 0 -1.0025214142 0.0439942153 1.6363172274 0 -5.2395043832 -0.310703263 2.2612643414 0 -5.6729196334 -0.0030964428 3.2254696465 0 -5.3802562785 0.5131904096 1.5468308677 0 -5.8024518103 -1.182324247 1.8943842963 0 -2.7168483976 -3.6883560395 3.8340998388 0 -5.1764886932 -2.6499151266 5.014428913 0 -5.6569264046 -2.6196096739 5.9971319405 0 -5.4935470588 -3.4338343707 4.3210383979 0 -4.2262715534 -1.7676791245 4.6729479099 0 -3.8194377524 -0.665871684 5.5921188335 0 -4.7744372561 0.095778443 6.2798220923 0 -2.4604157994 -0.3631081886 5.7717020998 0 -4.3814457774 1.1317820502 7.126801618 0 -5.8366682322 -0.1149204076 6.1325811119 0 -2.0673162637 0.6681555661 6.6226795353 0 -1.7050328282 -0.9463184534 5.2386147415 0 -3.0273327092 1.4215063777 7.3003574726 0 -5.1389726468 1.7215191891 7.6486727689 0 -1.0049643579 0.886531013 6.7554434087 0 -2.7205849454 2.2361210273 7.960709427 0 -3.5332429179 -1.8430506258 3.3509561394 0 -2.7782513597 -2.9156763621 3.0580739314 0 -1.9833541777 -3.1949555199 1.8238694787 0 -2.0675044546 -2.4135051014 1.0620253188 0 -0.9163378939 -3.3031347923 2.0810716134 0 -2.293798533 -4.1546104166 1.3782239303 Gaussian 16 10-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633.2776192000001 AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;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;1/E:(6,7)(8,9);(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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;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;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/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;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-1.1906,-.0216,-.6386;1.4965,.7395,-.4173;2.6295,1.5286,-.2419;2.465,2.9059,-.1538;1.1906,3.4604,-.239;.1113,2.6038,-.4119;.2696,1.2829,-.5002;3.6195,1.0797,-.1739;1.0258,4.5366,-.171;-.9151,2.9688,-.4746;1.514,-.7358,-.531;2.6621,-1.5157,-.4778;.2973,-1.2887,-.706;2.5311,-2.8965,-.6128;3.6417,-1.0585,-.3369;.1745,-2.6076,-.8464;1.2749,-3.4572,-.8036;-.8394,-2.9822,-.9949;1.1351,-4.5315,-.9208;3.6588,3.8175,.025;4.7928,3.1376,.1881;3.5036,4.6065,1.091;3.8148,4.6124,-1.0373;3.7665,-3.7646,-.5228;4.1856,-3.8667,.7423;3.5443,-4.9983,-.9728;4.7734,-3.2498,-1.2322;-4.3862,-.0175,-1.1171;-5.4633,-.0142,-1.2802;-3.7121,-1.2451,-1.167;-3.7588,1.1998,-.8031;-2.5141,1.3351,-.5872;-4.4735,-2.516,-1.4002;-5.5139,-2.3343,-1.6956;-3.9662,-3.1178,-2.1686;-4.4651,-3.1008,-.4658;-4.5721,2.4553,-.6832;-4.1824,3.2098,-1.3837;-5.6374,2.2876,-.8825;-4.4505,2.8606,.3335;-2.4599,-1.3865,-.9836;-3.7551,-.6519,2.402;-3.3522,-.9425,1.4225;-2.9609,.5268,2.8559;-3.4092,1.2609,3.5316;-1.592,.7093,2.4976;-1.038,1.4973,3.0479;-1.0025,.044,1.6363;-5.2395,-.3107,2.2613;-5.6729,-.0031,3.2255;-5.3803,.5132,1.5468;-5.8025,-1.1823,1.8944;-2.7168,-3.6884,3.8341;-5.1765,-2.6499,5.0144;-5.6569,-2.6196,5.9971;-5.4935,-3.4338,4.321;-4.2263,-1.7677,4.6729;-3.8194,-.6659,5.5921;-4.7744,.0958,6.2798;-2.4604,-.3631,5.7717;-4.3814,1.1318,7.1268;-5.8367,-.1149,6.1326;-2.0673,.6682,6.6227;-1.705,-.9463,5.2386;-3.0273,1.4215,7.3004;-5.139,1.7215,7.6487;-1.005,.8865,6.7554;-2.7206,2.2361,7.9607;-3.5332,-1.8431,3.351;-2.7783,-2.9157,3.0581;-1.9834,-3.195,1.8239;-2.0675,-2.4135,1.062;-.9163,-3.3031,2.0811;-2.2938,-4.1546,1.3782;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1 chk=6_S_anti.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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 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 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 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 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_S_anti.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 74 74 74 1.00e+00 60 T 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 0.0774842 0.0465905 0.0411988 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= 1887 1870 1871 1882 1887 MxSgAt= 74 MxSgA2= 74. 1 open 1 1 1 -3554.90308497985 -3554.92038508070 -0.017300100849 -3554.92571116569 -0.005326084994 -3551.82565889216 3.100052273538 -3554.58484996105 -2.759191068895 -3554.95115278259 -0.366302821535 -3554.96976489037 -0.018612107787 -3554.97084990289 -0.001085012520 -3554.97095898598 -0.000109083086 -3554.97097191097 -0.000012924993 -3554.97097577304 -0.000003862070 -3554.97097698063 -0.000001207588 -3554.97097833416 -0.000001353531 -3554.97097965227 -0.000001318109 -3554.97097999580 -0.000000343529 -3554.97098013265 -0.000000136853 -3554.97098015388 -0.000000021230 -3554.97098015644 -0.000000002556 -3554.97098015760 -0.000000001166 -3554.97098015818 -0.000000000579 -3554.97098015874 -0.000000000554 -3554.97098015868 0.000000000055 -3554.97098015899 -0.000000000304 -3554.97098015871 0.000000000280 -3554.97098015916 -0.000000000453 -3554.97098015889 0.000000000273 -3554.97098015893 -0.000000000044 -3554.97098016 27 2.0337 3.544232002020e+03 -2.100779073957e+04 7.579836195885e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7518518848 LenY= 7514198686 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. 2.0337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 C H H C C C C C H C H C H H H C C C 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 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.61090 -0.00071 0.00082 -0.00147 -0.00017 -0.00186 -0.00744 -0.00017 -0.00005 -0.00011 -0.00048 0.00071 -0.01242 -0.00148 -0.00018 -0.00181 -0.00027 -0.00014 -0.00007 0.00058 0.00003 -0.00030 -0.00040 0.00057 -0.00052 0.00001 -0.00025 0.00228 -0.00001 0.00022 0.00021 0.00242 -0.00260 -0.00018 -0.00001 -0.00010 -0.00250 -0.00010 -0.00016 -0.00005 -0.00016 -0.01785 0.00702 0.10665 -0.01404 -0.02017 -0.00019 0.15485 0.00654 -0.00017 -0.00023 0.00092 0.00092 0.00406 -0.00016 -0.00031 -0.00199 0.00252 -0.00083 0.00430 0.00127 0.00002 0.00050 0.00048 -0.00005 -0.00023 -0.00015 -0.00006 0.03085 0.00130 0.00001 0.00007 0.00077 0.00051 323.13778 -0.39998 0.45814 -0.82753 -0.09295 -1.04708 -1.20176 -0.36968 -0.11788 -0.24879 -0.27226 0.39640 -2.00623 -0.83258 -0.40218 -1.01577 -0.15394 -0.32247 -0.14596 0.32656 0.05970 -0.63835 -0.83882 0.32158 -1.09012 0.01427 -0.52264 1.28304 -0.02083 0.12554 0.11548 -0.73409 -1.46274 -0.40668 -0.01449 -0.22588 -1.40639 -0.22176 -0.36280 -0.12038 0.04740 -10.03379 15.69708 59.94734 -31.38259 -11.33577 -0.43142 -46.93506 3.67702 -0.37183 -0.51875 2.06681 2.04864 2.28199 -0.36661 -0.68518 -1.11952 1.41476 -0.46598 2.41869 0.71167 0.04845 0.28226 1.06589 -0.03003 -0.50307 -0.32966 -0.13276 17.34210 0.73129 0.00600 0.15578 1.73153 1.12913 115.30360 -0.14272 0.16347 -0.29528 -0.03317 -0.37363 -0.42882 -0.13191 -0.04206 -0.08877 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chk=6_S_anti.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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 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 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 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 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_S_anti.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 74 74 74 1.00e+00 60 T 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 0.0774842 0.0465905 0.0411988 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= 1887 1870 1871 1882 1887 MxSgAt= 74 MxSgA2= 74. 1 open 1 1 1 -3553.86001115249 -3553.92300700711 -0.062995854613 -3553.91878338868 0.004223618428 -3553.92643757915 -0.007654190475 -3553.92660836146 -0.000170782305 -3553.92677423308 -0.000165871624 -3553.92680555590 -0.000031322821 -3553.92681731966 -0.000011763759 -3553.92682221087 -0.000004891203 -3553.92682603242 -0.000003821554 -3553.92682982912 -0.000003796699 -3553.92683383364 -0.000004004517 -3553.92683680274 -0.000002969105 -3553.92683825714 -0.000001454398 -3553.92683879105 -0.000000533907 -3553.92683900891 -0.000000217864 -3553.92683915385 -0.000000144937 -3553.92683922512 -0.000000071269 -3553.92683925402 -0.000000028906 -3553.92683927091 -0.000000016884 -3553.92683927952 -0.000000008610 -3553.92683928351 -0.000000003999 -3553.92683928475 -0.000000001239 -3553.92683928554 -0.000000000782 -3553.92683928549 0.000000000045 -3553.92683928562 -0.000000000128 -3553.92683928559 0.000000000028 -3553.92683928589 -0.000000000302 -3553.92683928591 -0.000000000015 -3553.92683928602 -0.000000000112 -3553.92683928584 0.000000000178 -3553.92683928591 -0.000000000067 -3553.92683929 32 2.0212 3.541785659951e+03 -2.100542487368e+04 7.580960812941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7518518848 LenY= 7514198686 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. 2.0212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 C H H C C C C C H C H C H H H C C C 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 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.73862 0.00005 0.00052 -0.00069 0.00011 -0.00097 -0.00593 -0.00009 -0.00005 -0.00001 0.00003 0.00057 -0.00987 -0.00082 -0.00011 -0.00104 0.00012 -0.00003 -0.00006 0.00033 0.00001 -0.00016 -0.00021 0.00038 -0.00030 -0.00000 -0.00015 0.00183 -0.00005 -0.00008 0.00004 0.00260 -0.00098 -0.00009 -0.00005 -0.00014 -0.00101 -0.00009 -0.00007 -0.00005 0.00022 -0.02128 0.00698 0.09145 -0.01457 -0.02108 -0.00062 0.13855 0.00667 -0.00018 -0.00028 0.00086 0.00077 0.00295 -0.00019 -0.00025 -0.00166 0.00311 -0.00078 0.00538 0.00112 0.00003 0.00086 0.00083 -0.00046 -0.00023 -0.00020 -0.00001 0.02980 0.00055 0.00002 0.00003 0.00064 0.00044 390.70019 0.02569 0.29280 -0.38756 0.06087 -0.54432 -0.95838 -0.20594 -0.10132 -0.02834 0.01762 0.31849 -1.59432 -0.45853 -0.24998 -0.58704 0.06766 -0.06521 -0.13417 0.18603 0.02855 -0.32915 -0.44380 0.21338 -0.64046 -0.00840 -0.31319 1.03009 -0.10087 -0.04231 0.02239 -0.78767 -0.54964 -0.19448 -0.11165 -0.30875 -0.56550 -0.20711 -0.15629 -0.10702 -0.06643 -11.96165 15.61050 51.40191 -32.55674 -11.85097 -1.39413 -41.99347 3.74646 -0.39783 -0.61522 1.91692 1.71981 1.66022 -0.41597 -0.56301 -0.93264 1.75062 -0.43589 3.02662 0.63149 0.07035 0.48197 1.84676 -0.25598 -0.50955 -0.45261 -0.02248 16.74939 0.31010 0.00909 0.07454 1.43836 0.97805 139.41154 0.00917 0.10448 -0.13829 0.02172 -0.19423 -0.34197 -0.07348 -0.03615 -0.01011 0.00629 0.11364 -0.56889 -0.16361 -0.08920 -0.20947 0.02414 -0.02327 -0.04788 0.06638 0.01019 -0.11745 -0.15836 0.07614 -0.22853 -0.00300 -0.11175 0.36756 -0.03599 -0.01510 0.00799 -0.28106 -0.19613 -0.06939 -0.03984 -0.11017 -0.20178 -0.07390 -0.05577 -0.03819 -0.02370 -4.26821 5.57022 18.34148 -11.61705 -4.22872 -0.49746 -14.98432 1.33683 -0.14196 -0.21953 0.68400 0.61367 0.59241 -0.14843 -0.20089 -0.33279 0.62466 -0.15554 1.07997 0.22533 0.02510 0.17198 0.65897 -0.09134 -0.18182 -0.16150 -0.00802 5.97660 0.11065 0.00325 0.02660 0.51324 0.34899 130.32356 0.00857 0.09767 -0.12927 0.02030 -0.18156 -0.31968 -0.06869 -0.03380 -0.00945 0.00588 0.10624 -0.53181 -0.15295 -0.08339 -0.19581 0.02257 -0.02175 -0.04476 0.06205 0.00952 -0.10979 -0.14803 0.07118 -0.21363 -0.00280 -0.10447 0.34360 -0.03365 -0.01411 0.00747 -0.26274 -0.18334 -0.06487 -0.03724 -0.10299 -0.18863 -0.06909 -0.05213 -0.03570 -0.02216 -3.98998 5.20710 17.14583 -10.85976 -3.95306 -0.46503 -14.00751 1.24968 -0.13270 -0.20522 0.63941 0.57367 0.55379 -0.13875 -0.18780 -0.31110 0.58394 -0.14540 1.00957 0.21064 0.02346 0.16077 0.61601 -0.08538 -0.16997 -0.15097 -0.00750 5.58700 0.10344 0.00303 0.02486 0.47979 0.32624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 -1.470954 0.015296 0.002422 0.005324 -0.001570 0.000626 -0.002424 0.003041 -0.000664 -0.007009 0.015732 0.001824 -0.004872 0.005731 0.002995 0.001547 -0.002142 -0.006726 -0.000725 0.000908 0.001060 0.000883 0.000625 0.000820 -0.000161 0.000507 -0.000167 0.006080 0.003899 0.010912 0.011507 0.001213 0.001059 0.001109 -0.000096 0.000474 0.000577 -0.000056 0.001596 0.000206 0.006309 -0.003036 0.000047 -0.307681 -0.025452 -0.012985 0.008260 -0.445190 0.019515 0.007862 0.009199 0.004052 -0.002379 0.008088 -0.000087 -0.000134 -0.003442 -0.010512 0.000743 -0.007298 -0.006933 0.000621 -0.007527 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5.38003 5.38194 5.39364 5.40632 5.41940 5.42496 5.43515 5.44980 5.46204 5.46751 5.48542 5.49397 5.50264 5.51069 5.51961 5.52840 5.53758 5.54003 5.55225 5.56237 5.57313 5.57642 5.58480 5.59050 5.59998 5.60636 5.60863 5.61169 5.62151 5.62710 5.63652 5.64267 5.64964 5.65993 5.67379 5.69365 5.70416 5.71492 5.73745 5.75275 5.75819 5.77572 5.79051 5.80193 5.82199 5.85618 5.88417 5.90760 5.90923 5.93153 5.95915 5.97098 5.97572 6.01740 6.02821 6.04358 6.04697 6.07501 6.08984 6.16410 6.17343 6.31625 6.33464 6.36305 6.38893 6.50833 6.52739 6.53905 6.55561 6.63914 6.65201 6.72040 6.73832 6.79924 6.81417 6.81564 6.84823 6.85256 6.85478 6.85524 6.85717 6.86189 6.86333 6.86988 6.87103 6.87131 6.87258 6.87807 6.88084 6.88664 6.88933 6.89047 6.89142 6.89264 6.93207 6.96326 6.99315 6.99710 6.99820 7.00302 7.02501 7.02857 7.03004 7.07652 7.07978 7.10425 7.10742 7.15524 7.15703 7.17448 7.22453 7.28294 7.30376 7.35557 7.38084 7.38163 7.39152 7.39477 7.40137 7.44640 7.45198 7.53642 7.54428 7.61063 7.61815 7.64181 7.64525 8.35177 8.35722 8.38418 8.38544 8.39497 8.40007 8.53175 8.53684 8.55346 8.55795 8.64615 8.65595 8.74727 8.75185 8.83074 8.83504 8.84832 8.85600 8.95338 8.96161 9.00734 9.01581 9.04484 9.04797 9.06155 9.06830 9.16064 9.16825 9.22082 9.22488 10.00224 10.00377 10.02679 10.03836 10.03939 10.04315 10.04642 10.12655 10.16167 10.60666 10.61977 10.63147 10.65308 10.69615 10.97434 10.99134 22.69061 22.73111 22.77323 22.87147 22.88166 22.91267 22.99838 23.02150 23.05525 23.06837 23.08273 23.11964 23.12901 23.15344 23.17816 23.18775 23.21081 23.23397 23.24742 23.30059 23.41107 23.42962 23.45132 23.46920 23.57389 23.58021 23.59566 23.60849 23.66396 23.68938 23.72108 24.03672 32.82596 32.96171 44.22100 44.34306 44.37879 57.10540 57.14303 57.20285 57.22445 57.33546 57.36157 -6.3088 1.0108 0.3078 6.3967 -213.1542 -226.7030 -238.7631 -3.1818 -8.3633 12.8876 13.0526 -0.4962 -12.5563 -3.1818 -8.3633 12.8876 440.1418 164.5518 -849.3555 127.1632 70.3453 -265.2958 155.3603 134.3060 -316.2751 -32.0364 -15611.1184 -8484.3004 -12794.6978 -645.1933 3622.4283 -635.2104 166.7838 3559.9884 791.7033 -4318.5847 -4508.6716 -3556.1100 132.2275 1292.6468 -431.1160 GINC-NODO02 AIMARA 2025-09-10T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3553.9268393 S2=2.021224 S2-1=0. S2A=2.00028 RMSD=1.034e-09 Dipole=-1.174803,0.7995489,-1.8610048 Quadrupole=9.7042697,-0.3689332,-9.3353364,-2.3656248,-6.2179068,9.5816053 PG=C01 [X(C32H30Co1F6N2O3)] 0 -1.1905979855 -0.0215566442 -0.6386377464 0 1.4965434774 0.7394821996 -0.4173431826 0 2.6294569104 1.5285858409 -0.2418814507 0 2.4650423597 2.9059095074 -0.1538201149 0 1.190610074 3.4604100234 -0.2389574407 0 0.111319005 2.603795128 -0.411939975 0 0.2695568586 1.2828544954 -0.5001860557 0 3.6194512063 1.0796726341 -0.1738901449 0 1.0258310102 4.5365589773 -0.1710046238 0 -0.9151036611 2.9687742927 -0.4745557781 0 1.5139905354 -0.7357861533 -0.530985912 0 2.6621012294 -1.5157100995 -0.4777802033 0 0.2972524938 -1.2886504203 -0.7059863272 0 2.5311273738 -2.896478393 -0.6128165193 0 3.6416851044 -1.0584813587 -0.3368795955 0 0.1745343916 -2.6075507004 -0.8463914823 0 1.2749240769 -3.4572403253 -0.8036348703 0 -0.8393548281 -2.9822001394 -0.9949021219 0 1.135079831 -4.5315079588 -0.9207847681 0 3.6588384192 3.8175229259 0.0249679636 0 4.7928049714 3.1376277923 0.1880705866 0 3.5036028945 4.606483996 1.0909640274 0 3.8148089302 4.6124234841 -1.037287882 0 3.7664644855 -3.7646448983 -0.522763356 0 4.185600233 -3.8667376059 0.7422721971 0 3.5442855436 -4.9983363763 -0.9727892197 0 4.7734301814 -3.2497736687 -1.2322287446 0 -4.3861556406 -0.0175090998 -1.1171081683 0 -5.463252784 -0.0141597588 -1.2802013779 0 -3.7121204615 -1.245119771 -1.167036745 0 -3.7587839537 1.1997905586 -0.8030727664 0 -2.5141253833 1.3350587204 -0.587237806 0 -4.4734614712 -2.516023305 -1.4002070479 0 -5.5139346693 -2.3343080053 -1.6956037009 0 -3.9662059147 -3.1177709979 -2.1685535936 0 -4.4650630656 -3.1008406228 -0.4658186162 0 -4.5721497808 2.455257172 -0.683167209 0 -4.1823970364 3.2097752367 -1.3837249415 0 -5.6373873557 2.2876131485 -0.8824716752 0 -4.4505462467 2.8605949412 0.3334677596 0 -2.4598908696 -1.3865262999 -0.9835903938 0 -3.7550970458 -0.6518588522 2.4019862998 0 -3.3521521955 -0.9424888539 1.4225192948 0 -2.9609126188 0.5268235629 2.8559055812 0 -3.4092248134 1.2608646369 3.5315931027 0 -1.592032677 0.7092902667 2.4975677022 0 -1.0379571256 1.497333806 3.0478750308 0 -1.0025214142 0.0439942153 1.6363172274 0 -5.2395043832 -0.310703263 2.2612643414 0 -5.6729196334 -0.0030964428 3.2254696465 0 -5.3802562785 0.5131904096 1.5468308677 0 -5.8024518103 -1.182324247 1.8943842963 0 -2.7168483976 -3.6883560395 3.8340998388 0 -5.1764886932 -2.6499151266 5.014428913 0 -5.6569264046 -2.6196096739 5.9971319405 0 -5.4935470588 -3.4338343707 4.3210383979 0 -4.2262715534 -1.7676791245 4.6729479099 0 -3.8194377524 -0.665871684 5.5921188335 0 -4.7744372561 0.095778443 6.2798220923 0 -2.4604157994 -0.3631081886 5.7717020998 0 -4.3814457774 1.1317820502 7.126801618 0 -5.8366682322 -0.1149204076 6.1325811119 0 -2.0673162637 0.6681555661 6.6226795353 0 -1.7050328282 -0.9463184534 5.2386147415 0 -3.0273327092 1.4215063777 7.3003574726 0 -5.1389726468 1.7215191891 7.6486727689 0 -1.0049643579 0.886531013 6.7554434087 0 -2.7205849454 2.2361210273 7.960709427 0 -3.5332429179 -1.8430506258 3.3509561394 0 -2.7782513597 -2.9156763621 3.0580739314 0 -1.9833541777 -3.1949555199 1.8238694787 0 -2.0675044546 -2.4135051014 1.0620253188 0 -0.9163378939 -3.3031347923 2.0810716134 0 -2.293798533 -4.1546104166 1.3782239303 Gaussian 16 10-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633.2776192000001 AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;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;1/E:(6,7)(8,9);(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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;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;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/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;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-1.1906,-.0216,-.6386;1.4965,.7395,-.4173;2.6295,1.5286,-.2419;2.465,2.9059,-.1538;1.1906,3.4604,-.239;.1113,2.6038,-.4119;.2696,1.2829,-.5002;3.6195,1.0797,-.1739;1.0258,4.5366,-.171;-.9151,2.9688,-.4746;1.514,-.7358,-.531;2.6621,-1.5157,-.4778;.2973,-1.2887,-.706;2.5311,-2.8965,-.6128;3.6417,-1.0585,-.3369;.1745,-2.6076,-.8464;1.2749,-3.4572,-.8036;-.8394,-2.9822,-.9949;1.1351,-4.5315,-.9208;3.6588,3.8175,.025;4.7928,3.1376,.1881;3.5036,4.6065,1.091;3.8148,4.6124,-1.0373;3.7665,-3.7646,-.5228;4.1856,-3.8667,.7423;3.5443,-4.9983,-.9728;4.7734,-3.2498,-1.2322;-4.3862,-.0175,-1.1171;-5.4633,-.0142,-1.2802;-3.7121,-1.2451,-1.167;-3.7588,1.1998,-.8031;-2.5141,1.3351,-.5872;-4.4735,-2.516,-1.4002;-5.5139,-2.3343,-1.6956;-3.9662,-3.1178,-2.1686;-4.4651,-3.1008,-.4658;-4.5721,2.4553,-.6832;-4.1824,3.2098,-1.3837;-5.6374,2.2876,-.8825;-4.4505,2.8606,.3335;-2.4599,-1.3865,-.9836;-3.7551,-.6519,2.402;-3.3522,-.9425,1.4225;-2.9609,.5268,2.8559;-3.4092,1.2609,3.5316;-1.592,.7093,2.4976;-1.038,1.4973,3.0479;-1.0025,.044,1.6363;-5.2395,-.3107,2.2613;-5.6729,-.0031,3.2255;-5.3803,.5132,1.5468;-5.8025,-1.1823,1.8944;-2.7168,-3.6884,3.8341;-5.1765,-2.6499,5.0144;-5.6569,-2.6196,5.9971;-5.4935,-3.4338,4.321;-4.2263,-1.7677,4.6729;-3.8194,-.6659,5.5921;-4.7744,.0958,6.2798;-2.4604,-.3631,5.7717;-4.3814,1.1318,7.1268;-5.8367,-.1149,6.1326;-2.0673,.6682,6.6227;-1.705,-.9463,5.2386;-3.0273,1.4215,7.3004;-5.139,1.7215,7.6487;-1.005,.8865,6.7554;-2.7206,2.2361,7.9607;-3.5332,-1.8431,3.351;-2.7783,-2.9157,3.0581;-1.9834,-3.195,1.8239;-2.0675,-2.4135,1.062;-.9163,-3.3031,2.0811;-2.2938,-4.1546,1.3782;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1 chk=6_S_anti.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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 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 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 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 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_S_anti.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 74 74 74 1.00e+00 60 T 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) -0.1028489794 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.0774842 0.0465905 0.0411988 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= 1887 1870 1871 1882 1887 MxSgAt= 74 MxSgA2= 74. 1 open 1 1 1 -3552.71802301020 -3552.75261814551 -0.034595135304 -3552.74742752608 0.005190619430 -3552.75629799393 -0.008870467850 -3552.75666208345 -0.000364089518 -3552.75673267594 -0.000070592496 -3552.75674707823 -0.000014402287 -3552.75675053443 -0.000003456197 -3552.75675257933 -0.000002044904 -3552.75675482523 -0.000002245897 -3552.75675735981 -0.000002534585 -3552.75676014003 -0.000002780221 -3552.75676318640 -0.000003046369 -3552.75676488083 -0.000001694424 -3552.75676569791 -0.000000817081 -3552.75676611277 -0.000000414858 -3552.75676636669 -0.000000253928 -3552.75676669070 -0.000000324006 -3552.75676705001 -0.000000359313 -3552.75676746172 -0.000000411711 -3552.75676763712 -0.000000175398 -3552.75676772817 -0.000000091052 -3552.75676775220 -0.000000024028 -3552.75676775879 -0.000000006585 -3552.75676776099 -0.000000002206 -3552.75676776205 -0.000000001054 -3552.75676776373 -0.000000001680 -3552.75676776595 -0.000000002220 -3552.75676776841 -0.000000002459 -3552.75676776994 -0.000000001537 -3552.75676777069 -0.000000000748 -3552.75676777104 -0.000000000354 -3552.75676777 33 2.0225 3.540590116476e+03 -2.100317601552e+04 7.581180418747e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7518518848 LenY= 7514198686 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. 2.0225 -3552.75676777164 -3552.75676777 2.0225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 C H H C C C C C H C H C H H H C C C 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 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 0.37122 0.00013 0.00019 -0.00017 -0.00020 -0.00077 -0.00696 -0.00007 -0.00003 -0.00006 0.00022 0.00013 -0.01301 -0.00021 -0.00009 -0.00073 -0.00029 -0.00009 -0.00005 0.00012 0.00001 -0.00009 -0.00010 0.00014 -0.00015 -0.00000 -0.00007 0.00129 0.00002 0.00006 0.00015 -0.00193 -0.00126 -0.00012 0.00001 -0.00004 -0.00121 -0.00004 -0.00009 -0.00004 -0.00393 -0.01846 0.00694 0.04517 -0.00994 -0.02622 0.00023 0.10348 0.00701 -0.00016 -0.00028 0.00098 0.00086 0.00229 -0.00013 -0.00022 -0.00178 0.00116 -0.00072 0.00323 0.00054 0.00006 0.00025 0.00054 -0.00042 -0.00015 -0.00011 0.00001 0.03022 0.00009 0.00005 0.00001 0.00073 0.00052 196.35787 0.07445 0.10664 -0.09349 -0.11086 -0.43372 -1.12464 -0.16422 -0.06794 -0.14468 0.12453 0.07324 -2.10196 -0.11944 -0.20157 -0.40875 -0.16310 -0.19284 -0.10414 0.06760 0.01609 -0.18026 -0.21159 0.07858 -0.32168 -0.00419 -0.14999 0.72278 0.05323 0.03543 0.08448 0.58367 -0.70791 -0.26686 0.01459 -0.09143 -0.68054 -0.08247 -0.19907 -0.07945 1.19149 -10.37397 15.51115 25.38761 -22.22039 -14.74082 0.51906 -31.36547 3.93947 -0.36399 -0.62594 2.18525 1.92593 1.28880 -0.28475 -0.48625 -1.00084 0.65154 -0.40340 1.81574 0.30351 0.12533 0.14132 1.21380 -0.23872 -0.33026 -0.24634 0.02118 16.98843 0.04932 0.03091 0.01131 1.63986 1.15127 70.06537 0.02657 0.03805 -0.03336 -0.03956 -0.15476 -0.40130 -0.05860 -0.02424 -0.05163 0.04444 0.02614 -0.75003 -0.04262 -0.07192 -0.14585 -0.05820 -0.06881 -0.03716 0.02412 0.00574 -0.06432 -0.07550 0.02804 -0.11478 -0.00150 -0.05352 0.25791 0.01900 0.01264 0.03015 0.20827 -0.25260 -0.09522 0.00521 -0.03262 -0.24283 -0.02943 -0.07103 -0.02835 0.42515 -3.70169 5.53476 9.05893 -7.92879 -5.25989 0.18521 -11.19198 1.40570 -0.12988 -0.22335 0.77975 0.68722 0.45988 -0.10161 -0.17351 -0.35713 0.23249 -0.14394 0.64790 0.10830 0.04472 0.05043 0.43312 -0.08518 -0.11784 -0.08790 0.00756 6.06190 0.01760 0.01103 0.00404 0.58514 0.41080 65.49793 0.02483 0.03557 -0.03118 -0.03698 -0.14467 -0.37514 -0.05478 -0.02266 -0.04826 0.04154 0.02443 -0.70114 -0.03984 -0.06724 -0.13634 -0.05440 -0.06433 -0.03474 0.02255 0.00537 -0.06013 -0.07058 0.02621 -0.10730 -0.00140 -0.05003 0.24109 0.01776 0.01182 0.02818 0.19469 -0.23613 -0.08901 0.00487 -0.03050 -0.22700 -0.02751 -0.06640 -0.02650 0.39744 -3.46039 5.17396 8.46840 -7.41192 -4.91701 0.17314 -10.46240 1.31407 -0.12141 -0.20879 0.72892 0.64242 0.42990 -0.09498 -0.16220 -0.33385 0.21733 -0.13456 0.60567 0.10124 0.04180 0.04714 0.40488 -0.07963 -0.11016 -0.08217 0.00706 5.66673 0.01645 0.01031 0.00377 0.54700 0.38402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 -1.345497 0.013216 0.003036 0.003347 -0.000814 -0.001102 -0.001571 0.002988 -0.000590 -0.006831 0.013235 0.002594 -0.005133 0.003469 0.002926 -0.000511 -0.001193 -0.006505 -0.000628 0.000873 0.001034 0.000686 0.000544 0.000788 0.000212 0.000373 0.000271 0.007844 0.003567 0.008088 0.008717 0.016400 0.001062 0.001108 -0.000129 0.000469 0.000696 -0.000087 0.001540 0.000234 0.017170 -0.004377 0.000969 -0.291718 -0.023251 -0.009940 0.008253 -0.502793 0.021220 0.007729 0.009144 0.003925 -0.002224 0.008817 -0.000070 -0.000015 -0.003370 -0.009915 0.001121 -0.008481 -0.006006 0.000561 -0.006451 -0.003111 -0.001026 -0.000278 -0.000705 -0.000859 -0.034407 0.009816 -0.004118 -0.006531 -0.002700 -0.002531 -1.579528 -0.005225 -0.002533 0.001749 0.001381 0.008704 0.001913 -0.001638 0.001861 0.010961 -0.004522 -0.002576 0.002473 0.002043 -0.001610 0.008792 0.001012 0.010728 0.001722 0.000006 -0.000254 -0.000259 -0.000269 0.000036 0.000200 0.000248 0.000031 -0.009239 -0.003103 -0.001698 -0.003382 -0.045624 -0.001018 -0.000657 0.000722 0.000886 -0.001794 0.000664 -0.001116 0.000652 -0.052358 -0.006358 -0.001113 -0.101088 0.008895 0.023285 -0.006915 0.378759 -0.010120 -0.004664 -0.005468 -0.001190 0.003485 -0.002296 -0.000972 0.000561 -0.001787 0.000633 -0.002998 -0.008411 -0.000780 -0.001364 -0.000790 -0.001846 -0.000793 -0.000824 -0.002022 -0.000672 0.040894 -0.003536 0.004783 0.009070 0.004719 0.004175 2.925025 -0.007991 -0.000504 -0.005097 -0.000567 -0.007602 -0.000342 -0.001350 -0.001271 -0.004131 -0.008712 -0.000018 0.002660 -0.005512 -0.001316 -0.008281 0.000181 -0.004223 -0.001094 -0.000879 -0.000780 -0.000427 -0.000275 -0.000825 -0.000412 -0.000622 -0.000302 0.001395 -0.000465 -0.006390 -0.005336 0.029224 -0.000044 -0.000451 -0.000592 -0.001355 0.001098 -0.000577 -0.000424 -0.000886 0.035188 0.010735 0.000144 0.392806 0.014356 -0.013345 -0.001338 0.124034 -0.011099 -0.003066 -0.003676 -0.002734 -0.001260 -0.006520 0.001042 -0.000546 0.005158 0.009282 0.001877 0.016893 0.006786 0.000803 0.007242 0.004958 0.001819 0.001102 0.002727 0.001532 -0.006487 -0.006281 -0.000665 -0.002539 -0.002019 -0.001643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 0.082495 0.006584 0.002277 0.002669 0.003015 0.007455 0.012609 0.000958 0.002036 0.002540 -0.006881 -0.002169 -0.008061 -0.002636 -0.000983 -0.007423 -0.002498 -0.002578 -0.001811 0.001266 0.000880 0.000817 0.000576 -0.001200 -0.000561 -0.000971 -0.000770 0.000311 0.000201 0.007170 -0.006915 0.007016 0.001419 0.001905 0.002511 0.003071 -0.001875 -0.002903 -0.002159 -0.004543 -0.011328 0.005531 0.007330 -0.191023 -0.041812 -0.024106 0.010526 -0.266134 0.008049 0.001697 -0.000227 0.003404 0.000794 -0.008556 0.000544 0.001805 0.008760 0.003255 -0.000006 0.000023 -0.001005 0.000180 0.000040 -0.003125 -0.000250 -0.000837 0.000616 0.000079 0.009720 0.003059 0.000925 0.004145 -0.001938 0.000884 -0.277616 0.000003 -0.000413 0.000311 -0.001190 -0.000910 -0.002110 -0.000239 -0.000353 -0.001120 -0.000850 -0.000635 -0.002534 0.000241 -0.000333 -0.000911 -0.001390 -0.000835 -0.000450 -0.000098 0.000011 0.000000 -0.000206 -0.000206 -0.000422 -0.000227 -0.000466 0.003989 0.002241 0.001873 0.002329 0.006662 0.000882 0.001226 0.001411 0.000645 0.001533 0.001237 0.001473 0.001579 0.004957 0.007606 -0.004381 0.298896 -0.018840 -0.022096 0.006505 0.240103 -0.000089 -0.003419 0.003807 0.000479 -0.000745 0.004448 -0.001684 -0.000311 -0.008020 -0.005425 -0.002648 0.000306 -0.000785 -0.002340 0.001225 0.003076 -0.000483 -0.001454 0.001844 -0.000013 -0.009777 0.007905 -0.000209 -0.002872 -0.000305 -0.000628 -0.523026 0.001580 -0.000108 0.000093 -0.000904 0.000341 -0.000299 -0.000020 -0.000278 -0.001227 -0.000431 -0.000206 0.000539 0.000996 0.000036 0.002379 0.000943 0.003096 0.000598 -0.000032 0.000005 -0.000066 -0.000103 0.000155 0.000178 0.000341 0.000168 -0.000685 0.000184 0.002240 0.000717 -0.022686 0.000931 0.000947 0.001743 0.001365 -0.001235 -0.001644 -0.000882 -0.002530 0.007074 -0.008878 0.007191 -0.496490 0.020046 -0.013975 0.005866 -0.718763 0.000467 -0.000269 -0.000273 0.000884 -0.003201 -0.004809 -0.001139 -0.000410 -0.000807 -0.015062 0.002158 -0.007043 -0.006867 -0.000083 -0.005591 -0.004796 0.001422 0.000483 0.000535 0.000965 -0.047157 -0.000268 -0.001041 -0.002889 -0.002475 -0.000494 -0.1738 0.9795 0.1015 0.9826 0.1656 0.084 -0.0654 -0.1143 0.9913 -1.6483 -1.3553 3.0037 -208.152 -171.148 379.3 -74.274 -61.07 135.344 -69.432 -57.089 126.521 1 Co 59 0.1763 -0.6008 0.7797 -0.2514 0.7383 0.6258 0.9517 0.3064 0.0209 -0.0092 -0.0061 0.0153 -1.236 -0.822 2.058 -0.441 -0.293 0.734 -0.412 -0.274 0.686 2 C 13 -0.3368 0.9415 -0.0132 0.0863 0.0449 0.9953 0.9376 0.334 -0.0964 -0.0033 -5.0E-4 0.0039 -0.449 -0.073 0.522 -0.16 -0.026 0.186 -0.15 -0.024 0.174 3 C 13 -0.037 8.0E-4 0.9993 -0.596 0.8026 -0.0227 0.8021 0.5965 0.0292 -0.0051 -2.0E-4 0.0053 -0.685 -0.032 0.717 -0.245 -0.011 0.256 -0.229 -0.011 0.239 4 C 13 0.8264 -0.5233 0.2079 -0.0015 0.3672 0.9301 0.5631 0.769 -0.3027 -0.003 -9.0E-4 0.0039 -0.406 -0.124 0.529 -0.145 -0.044 0.189 -0.135 -0.041 0.177 5 C 13 0.2882 -0.1485 0.946 0.8315 -0.4511 -0.3241 0.4749 0.88 -0.0065 -0.0079 -0.0048 0.0127 -1.064 -0.643 1.708 -0.38 -0.229 0.609 -0.355 -0.214 0.57 6 C 13 0.7538 -0.6474 0.1129 -0.0065 0.1644 0.9864 0.6571 0.7442 -0.1197 -0.0127 -4.0E-4 0.0131 -0.49 -0.015 0.505 -0.175 -0.005 0.18 -0.164 -0.005 0.168 7 N 14 -0.1974 0.9786 -0.0575 0.0402 0.0667 0.997 0.9795 0.1945 -0.0525 -0.0018 -0.0014 0.0032 -0.976 -0.726 1.703 -0.348 -0.259 0.608 -0.326 -0.242 0.568 8 H 1 0.8363 -0.4403 0.3266 -0.2402 0.2412 0.9403 0.4928 0.8648 -0.0959 -0.0018 -0.0013 0.0031 -0.961 -0.668 1.629 -0.343 -0.238 0.581 -0.32 -0.223 0.543 9 H 1 0.9536 -0.1129 0.2793 -0.2654 0.1236 0.9562 0.1424 0.9859 -0.0879 -0.0075 -0.004 0.0114 -3.98 -2.123 6.103 -1.42 -0.757 2.178 -1.328 -0.708 2.036 10 H 1 0.1254 0.2869 0.9497 0.2987 0.9019 -0.3119 0.9461 -0.3228 -0.0274 -0.009 -0.0067 0.0156 -1.202 -0.893 2.094 -0.429 -0.319 0.747 -0.401 -0.298 0.699 11 C 13 0.3482 0.9295 0.1214 0.0998 -0.1656 0.9811 0.9321 -0.3296 -0.1504 -0.0034 -0.0 0.0035 -0.458 -0.006 0.465 -0.164 -0.002 0.166 -0.153 -0.002 0.155 12 C 13 0.8436 0.5181 0.1412 0.0557 -0.3459 0.9366 -0.5341 0.7823 0.3206 -0.0105 0.0023 0.0082 -0.405 0.089 0.316 -0.145 0.032 0.113 -0.135 0.03 0.105 13 N 14 -0.0694 -0.1508 0.9861 0.6097 0.7759 0.1616 0.7895 -0.6125 -0.0381 -0.0057 2.0E-4 0.0055 -0.762 0.024 0.738 -0.272 0.009 0.263 -0.254 0.008 0.246 14 C 13 0.2071 0.976 0.0668 0.0592 -0.0806 0.995 0.9765 -0.2021 -0.0744 -0.0018 -0.0013 0.0032 -0.969 -0.714 1.683 -0.346 -0.255 0.601 -0.323 -0.238 0.561 15 H 1 -0.0208 -0.1442 0.9893 0.8776 0.4714 0.0871 -0.4789 0.8701 0.1167 -0.0086 -0.0046 0.0132 -1.155 -0.616 1.771 -0.412 -0.22 0.632 -0.385 -0.205 0.591 16 C 13 0.8481 0.4767 0.2312 0.0422 -0.4957 0.8675 -0.5281 0.726 0.4405 -0.003 -4.0E-4 0.0034 -0.399 -0.057 0.456 -0.142 -0.02 0.163 -0.133 -0.019 0.152 17 C 13 0.9787 0.1127 0.1717 -0.1445 -0.2166 0.9655 -0.146 0.9697 0.1957 -0.0069 -0.0048 0.0117 -3.707 -2.557 6.265 -1.323 -0.913 2.235 -1.237 -0.853 2.09 18 H 1 0.87 0.4238 0.2519 -0.1387 -0.2801 0.9499 -0.4731 0.8614 0.1849 -0.0016 -0.0012 0.0028 -0.875 -0.643 1.518 -0.312 -0.229 0.542 -0.292 -0.214 0.506 19 H 1 -0.477 0.629 -0.6139 -0.3332 0.5169 0.7885 0.8133 0.5807 -0.0369 -9.0E-4 -9.0E-4 0.0018 -0.124 -0.115 0.239 -0.044 -0.041 0.085 -0.041 -0.038 0.08 20 C 13 -0.0085 0.0052 1.0 -0.4523 0.8918 -0.0085 0.8918 0.4524 0.0053 -8.0E-4 -7.0E-4 0.0015 -0.392 -0.352 0.744 -0.14 -0.126 0.265 -0.131 -0.117 0.248 21 F 19 -0.4887 0.8536 0.1803 0.1078 -0.146 0.9834 0.8657 0.5001 -0.0207 -7.0E-4 -4.0E-4 0.0012 -0.372 -0.21 0.582 -0.133 -0.075 0.207 -0.124 -0.07 0.194 22 F 19 -0.4614 0.8871 -0.0108 0.1673 0.099 0.9809 0.8713 0.4508 -0.1941 -6.0E-4 -3.0E-4 9.0E-4 -0.285 -0.161 0.446 -0.102 -0.057 0.159 -0.095 -0.054 0.149 23 F 19 -0.1728 -0.3912 0.9039 0.5722 0.7071 0.4154 0.8017 -0.589 -0.1017 -9.0E-4 -8.0E-4 0.0017 -0.114 -0.113 0.228 -0.041 -0.04 0.081 -0.038 -0.038 0.076 24 C 13 0.5259 0.1744 0.8324 0.4766 0.7502 -0.4583 0.7044 -0.6378 -0.3114 -6.0E-4 -3.0E-4 9.0E-4 -0.322 -0.133 0.455 -0.115 -0.047 0.162 -0.108 -0.044 0.152 25 F 19 -0.3231 -0.5603 0.7627 0.6269 0.477 0.616 0.7089 -0.6772 -0.1971 -8.0E-4 -6.0E-4 0.0014 -0.39 -0.296 0.685 -0.139 -0.105 0.244 -0.13 -0.099 0.229 26 F 19 0.6618 0.559 0.4996 -0.1163 -0.5818 0.805 0.7406 -0.5908 -0.32 -7.0E-4 -4.0E-4 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7.52563 7.60169 7.60964 7.63383 7.63745 8.28856 8.29419 8.32097 8.32250 8.33175 8.33741 8.46903 8.47420 8.49091 8.49538 8.58286 8.59248 8.69807 8.70254 8.77748 8.78173 8.79561 8.80329 8.89803 8.90670 8.95364 8.96173 8.99667 8.99967 9.01352 9.02033 9.10452 9.11217 9.16447 9.16850 10.02029 10.02201 10.04544 10.05289 10.05424 10.05770 10.05968 10.13473 10.16566 10.57172 10.64663 10.67817 10.69936 10.71656 10.98879 11.00628 22.79396 22.83379 22.87493 22.97339 22.98355 23.01355 23.10014 23.12432 23.16302 23.17660 23.18439 23.22043 23.23477 23.25460 23.27873 23.28812 23.31415 23.33498 23.34796 23.40320 23.51209 23.53496 23.55366 23.57803 23.67834 23.68364 23.69847 23.70987 23.76666 23.78870 23.82744 24.13661 32.93222 33.06739 44.34297 44.46370 44.49930 57.23807 57.27566 57.33533 57.35694 57.46799 57.49408 -6.5844 1.0186 0.3221 6.6705 -211.2033 -225.7125 -240.1464 -3.0197 -8.3659 13.4511 14.4841 -0.0251 -14.4590 -3.0197 -8.3659 13.4511 424.0007 164.2429 -853.0542 123.2288 68.8342 -259.2061 155.3728 138.5451 -313.0281 -32.9789 -15505.0896 -8476.4331 -12837.4598 -635.6890 3572.3301 -627.7994 169.2156 3562.8895 822.7151 -4316.9699 -4487.1498 -3544.7999 130.6030 1279.6108 -440.8910 GINC-NODO02 AIMARA 2025-09-10T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3552.7567678 S2=2.02254 S2-1=0. 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