Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 19-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 42 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water)Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 240.19099999999986 -1 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;1;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/rA:42nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.825,-.11,-.004;5.318,.523,.027;7.789,1.186,.229;6.963,-.971,1.155;7.089,-.629,-1.333;-2.178,.469,-.005;-3.465,-.363,-.022;-.906,-.38,-.045;-4.776,.43,-.074;.38,.452,-.015;-6.024,-.455,-.029;1.653,-.398,-.03;-7.332,.342,.008;2.906,.483,.029;-8.581,-.538,.081;4.189,-.338,-.011;-9.851,.298,.039;-2.165,1.161,.869;-2.182,1.1,-.925;-3.477,-1.059,.849;-3.431,-.994,-.941;-.914,-1.065,-.925;-.907,-1.018,.87;-4.798,1.099,-.966;-4.802,1.083,.829;.38,1.15,.855;.39,1.077,-.939;-5.972,-1.17,.826;-6.033,-1.061,-.965;1.677,-1.086,-.907;1.644,-1.028,.89;-7.392,1.042,-.857;-7.313,.963,.934;2.885,1.155,.918;2.899,1.131,-.878;-8.56,-1.205,.974;-8.581,-1.191,-.823;4.221,-1.104,.799;4.212,-.879,-.986;-10.761,-.343,.091;-9.872,.965,-.855;-9.85,.951,.942; g16 /usr/local/g16/l1.exe "/home/sgervasoni/temp/dodecyl_sulfate_-1/geom/Gau-202667.inp" -scrdir="/home/sgervasoni/temp/dodecyl_sulfate_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 2 3 4 5 16 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 38 39 40 41 42 1.6348 1.6319 1.4504 1.451 1.4204 1.5326 1.5298 1.1149 1.1156 1.5331 1.115 1.1153 1.532 1.1152 1.1155 1.5306 1.1152 1.1147 1.5308 1.1154 1.1156 1.5321 1.1158 1.1151 1.5329 1.1149 1.1151 1.5296 1.1144 1.1151 1.5237 1.1146 1.1147 1.521 1.1148 1.1152 1.1153 1.1153 1.1143 1.1156 1.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 13 13 13 17 17 36 2 2 2 14 14 38 15 15 15 40 40 41 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 16 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 103.5516 107.6021 108.8799 107.526 107.9001 120.1505 119.8345 113.3694 110.8209 107.1511 110.8101 107.1763 107.1853 115.956 109.8307 106.8985 109.8879 106.9043 106.9087 113.332 110.8269 107.1708 110.7972 107.1764 107.2148 113.4019 110.7505 107.1872 110.7496 107.2108 107.2218 113.3489 110.8017 107.1919 110.8013 107.1889 107.1846 113.3296 110.7963 107.2253 110.7704 107.2223 107.178 111.1162 111.6084 107.3932 111.552 107.4314 107.4891 113.5142 110.731 107.1694 110.7606 107.1376 107.1985 112.185 111.2116 107.3168 111.2018 107.2862 107.3599 111.3619 111.5345 107.3488 111.5119 107.4247 107.3977 109.9971 111.9688 107.5205 112.0341 107.5587 107.5277 111.3712 111.4972 107.3943 111.4662 107.4577 107.3994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 4 5 1 1 1 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 14 38 39 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 -173.6796 -60.011 71.7024 179.9731 54.7133 -63.1843 -176.2404 58.4677 -57.1709 58.4227 -66.8692 177.4923 -58.2042 176.5039 60.8654 -179.4712 55.2333 -61.4435 -54.1285 -179.424 63.8991 62.5072 -62.7883 -179.4652 -177.5603 57.2148 -59.4389 -52.2976 -177.5225 65.8238 63.3733 -61.8516 -178.5053 178.9798 53.6858 -62.9536 -55.7088 178.9972 62.3578 60.9554 -64.3386 179.022 176.3702 51.1368 -65.5113 -58.4044 176.3621 59.7141 58.2626 -66.9709 176.3811 -178.8828 55.9107 -61.6576 -53.5886 -178.7951 63.6366 63.0489 -62.1576 -179.726 -178.8568 55.8327 -60.7723 -53.6094 -178.9198 64.4751 63.0229 -62.2875 -178.8925 -178.9284 55.8165 -61.3294 -53.6903 -178.9454 63.9087 63.8697 -61.3853 -178.5313 -176.9079 57.8077 -59.5817 -51.6133 -176.8977 65.7129 64.9892 -60.2952 -177.6846 179.1825 -55.595 62.3638 -55.5571 69.6654 -172.3758 61.5653 -173.2122 -55.2534 179.9352 54.7321 -62.6662 -54.7678 -179.971 62.6308 62.655 -62.5481 -179.9463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 42 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00314 0.00333 0.00336 0.00340 0.00350 0.00357 0.00367 0.00369 0.00453 0.00485 0.00608 0.01608 0.03374 0.03412 0.03414 0.03420 0.03424 0.03438 0.03493 0.03545 0.03831 0.04225 0.04724 0.04781 0.04788 0.04791 0.04794 0.04795 0.04796 0.04799 0.04837 0.04858 0.05456 0.05570 0.05645 0.06108 0.08262 0.08434 0.08466 0.08491 0.08494 0.08500 0.08501 0.08507 0.08510 0.08513 0.11116 0.12177 0.12281 0.12307 0.12311 0.12327 0.12333 0.12339 0.12351 0.12377 0.12561 0.13645 0.15973 0.16013 0.16095 0.17512 0.19041 0.21356 0.21828 0.21892 0.21904 0.21907 0.21908 0.21908 0.21921 0.21952 0.22148 0.22891 0.25308 0.25920 0.28447 0.29050 0.29145 0.29206 0.29242 0.29243 0.29342 0.29378 0.29433 0.29461 0.29982 0.30354 0.31842 0.32001 0.32010 0.32017 0.32022 0.32032 0.32040 0.32045 0.32051 0.32058 0.32061 0.32066 0.32070 0.32072 0.32082 0.32090 0.32095 0.32107 0.32111 0.32112 0.32135 0.32140 0.32187 0.32959 0.34270 0.35599 0.42747 0.51445 0.58569 0.82496 0.95618 -3.39776150e-11 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 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 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 3.16241 2.79344 2.80283 2.80312 2.72303 2.89827 2.89818 2.07763 2.07765 2.89820 2.07769 2.07771 2.89798 2.07758 2.07755 2.89828 2.07770 2.07769 2.89822 2.07713 2.07714 2.89788 2.07776 2.07777 2.89900 2.07671 2.07663 2.89829 2.07796 2.07795 2.87652 2.07383 2.07368 2.89462 2.07606 2.07607 2.07308 2.07301 2.06937 2.07139 2.07138 1.75832 1.84071 1.84072 2.00301 2.00150 1.98685 2.01453 1.98151 1.90704 1.90671 1.90716 1.90649 1.85035 1.98338 1.90653 1.90624 1.90670 1.90623 1.85002 1.98270 1.90626 1.90698 1.90620 1.90663 1.85042 1.98227 1.90650 1.90692 1.90659 1.90678 1.85013 1.97893 1.90812 1.90764 1.90706 1.90621 1.85155 1.98346 1.90651 1.90636 1.90652 1.90627 1.84998 1.97600 1.90614 1.90711 1.90879 1.90921 1.85250 1.98306 1.90745 1.90767 1.90549 1.90557 1.84988 1.95967 1.91797 1.91814 1.90151 1.90029 1.86363 1.97737 1.90561 1.90556 1.91032 1.91024 1.85042 1.88711 1.90875 1.90838 1.93710 1.93411 1.88824 1.94587 1.94004 1.94010 1.87927 1.87928 1.87619 -3.11925 -1.03077 1.07712 -3.06676 1.10523 -0.95940 -3.13707 1.01219 -1.00397 1.01251 -1.12141 -3.13757 -1.00459 -3.13851 1.12851 3.14069 1.00809 -1.00880 -1.00896 -3.14156 1.12473 1.00808 -1.12452 -3.14141 3.14120 1.00821 -1.00844 -1.00816 -3.14115 1.12539 1.00810 -1.12489 -3.14154 -3.13518 1.01552 -1.00413 -1.00254 -3.13503 1.12850 1.01412 -1.11837 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 3.16242 2.79344 2.80283 2.80312 2.72302 2.89827 2.89818 2.07763 2.07765 2.89820 2.07769 2.07771 2.89798 2.07758 2.07755 2.89828 2.07770 2.07769 2.89822 2.07713 2.07714 2.89788 2.07776 2.07777 2.89900 2.07671 2.07663 2.89829 2.07796 2.07796 2.87653 2.07383 2.07368 2.89462 2.07606 2.07607 2.07308 2.07301 2.06937 2.07139 2.07138 1.75832 1.84071 1.84072 2.00301 2.00150 1.98685 2.01453 1.98152 1.90704 1.90671 1.90716 1.90649 1.85035 1.98338 1.90653 1.90624 1.90670 1.90623 1.85002 1.98270 1.90626 1.90698 1.90620 1.90663 1.85042 1.98227 1.90649 1.90692 1.90659 1.90678 1.85013 1.97893 1.90812 1.90764 1.90706 1.90621 1.85155 1.98346 1.90651 1.90636 1.90652 1.90627 1.84998 1.97600 1.90614 1.90711 1.90879 1.90921 1.85250 1.98306 1.90746 1.90767 1.90549 1.90557 1.84988 1.95967 1.91797 1.91814 1.90151 1.90029 1.86363 1.97737 1.90561 1.90556 1.91032 1.91024 1.85042 1.88711 1.90875 1.90838 1.93710 1.93411 1.88824 1.94587 1.94004 1.94010 1.87926 1.87928 1.87619 -3.11924 -1.03076 1.07712 -3.06676 1.10522 -0.95940 -3.13708 1.01219 -1.00398 1.01251 -1.12141 -3.13758 -1.00459 -3.13851 1.12851 3.14068 1.00808 -1.00881 -1.00897 -3.14157 1.12473 1.00807 -1.12453 -3.14142 3.14120 1.00821 -1.00844 -1.00817 -3.14115 1.12538 1.00809 -1.12490 -3.14155 -3.13518 1.01551 -1.00413 -1.00255 -3.13504 1.12850 1.01412 -1.11837 -3.13802 -3.13890 1.01056 -1.00561 -1.00597 -3.13969 1.12733 1.01066 -1.12306 -3.13923 3.14060 1.00932 -1.01007 -1.00951 -3.14078 1.12301 1.00876 -1.12251 3.14127 3.14158 1.00876 -1.00853 -1.00789 -3.14071 1.12518 1.00823 -1.12458 3.14131 -3.13225 1.03160 -1.01435 -1.00246 -3.12179 1.11545 1.01959 -1.09974 3.13750 -3.14055 1.00885 -1.00690 -1.00665 -3.14043 1.12700 1.00840 -1.12538 -3.14113 -3.13469 -1.04121 1.05725 -1.00596 1.08753 -3.09720 1.02039 3.11388 -1.07085 -3.14150 1.04472 -1.04448 -1.01034 -3.10731 1.08668 1.01064 -1.08633 3.10766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000040 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.102359e-11 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 1 1 1 1 2 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 2 3 4 5 16 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 38 39 40 41 42 1.6735 1.4782 1.4832 1.4833 1.441 1.5337 1.5337 1.0994 1.0994 1.5337 1.0995 1.0995 1.5335 1.0994 1.0994 1.5337 1.0995 1.0995 1.5337 1.0992 1.0992 1.5335 1.0995 1.0995 1.5341 1.0989 1.0989 1.5337 1.0996 1.0996 1.5222 1.0974 1.0973 1.5318 1.0986 1.0986 1.097 1.097 1.0951 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 13 13 13 17 17 36 2 2 2 14 14 38 15 15 15 40 40 41 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 16 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 100.7445 105.465 105.4653 114.7639 114.6773 113.8382 115.424 113.5324 109.2655 109.2462 109.272 109.2337 106.0174 113.6393 109.2361 109.2195 109.2461 109.2191 105.9986 113.6004 109.2206 109.2618 109.2171 109.2421 106.021 113.5757 109.2341 109.2585 109.2397 109.2505 106.0048 113.3843 109.3272 109.2995 109.2666 109.218 106.0861 113.6439 109.2348 109.2266 109.2355 109.2214 105.996 113.2164 109.214 109.2694 109.3658 109.3899 106.1407 113.6209 109.2891 109.3012 109.1766 109.181 105.9903 112.2807 109.8917 109.9016 108.9486 108.8788 106.7781 113.2951 109.1834 109.1807 109.4533 109.4489 106.021 108.1233 109.363 109.342 110.9877 110.8165 108.1883 111.4901 111.1558 111.1595 107.674 107.6747 107.4975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 4 5 1 1 1 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 16 16 16 14 38 39 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 -178.7199 -59.0586 61.7144 -175.7123 63.3249 -54.9696 -179.7411 57.9942 -57.5235 58.0127 -64.252 -179.7696 -57.5585 -179.8232 64.6591 179.9482 57.7591 -57.8002 -57.8093 -179.9983 64.4424 57.7587 -64.4304 -179.9897 179.9777 57.7664 -57.7792 -57.7632 -179.9745 64.4799 57.7598 -64.4515 -179.9971 -179.6325 58.1848 -57.5326 -57.4414 -179.6242 64.6585 58.105 -64.0778 -179.7951 -179.8461 57.9007 -57.6171 -57.6379 -179.8912 64.5911 57.9063 -64.3469 -179.8647 179.9432 57.8301 -57.8728 -57.8404 -179.9534 64.3437 57.7979 -64.3151 179.982 179.9995 57.7981 -57.7844 -57.7476 -179.9491 64.4685 57.7677 -64.4338 179.9838 -179.4651 59.106 -58.1181 -57.4368 -178.8658 63.9102 58.4181 -63.0109 179.7651 -179.9401 57.803 -57.691 -57.6764 -179.9333 64.5728 57.7773 -64.4795 -179.9735 -179.6046 -59.657 60.5759 -57.6372 62.3103 -177.4568 58.4642 178.4117 -61.3554 -179.995 59.8577 -59.8443 -57.8885 -178.0358 62.2622 57.9052 -62.2421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19099999999986 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-6.08581 -6.08570 -1.11087 -0.99679 -0.95699 -0.95427 -0.80818 -0.79754 -0.77859 -0.75253 -0.72054 -0.68423 -0.64606 -0.60943 -0.58085 -0.57529 -0.56948 -0.56539 -0.56212 -0.49348 -0.48444 -0.47565 -0.46154 -0.44850 -0.44430 -0.43399 -0.42622 -0.41759 -0.41460 -0.41064 -0.39882 -0.38892 -0.37837 -0.37436 -0.36359 -0.35916 -0.34362 -0.34172 -0.33291 -0.32916 -0.32618 -0.32062 -0.31774 -0.31583 -0.31506 -0.31487 -0.31427 -0.31377 -0.30061 -0.29775 -0.28523 -0.27108 -0.25483 -0.23708 0.09096 0.09492 0.09641 0.10391 0.11369 0.11571 0.12375 0.12653 0.12700 0.13722 0.13998 0.14823 0.15793 0.16598 0.17060 0.17255 0.17826 0.18320 0.18909 0.19745 0.19864 0.20199 0.20218 0.20396 0.20622 0.20673 0.21506 0.21611 0.21809 0.22054 0.22837 0.23245 0.23590 0.25062 0.25262 0.26105 0.28035 0.28665 0.29382 0.32753 0.34998 0.35690 0.38025 0.40755 0.44314 0.46889 0.49677 0.50221 0.50725 0.53984 0.54896 0.55585 0.55911 0.56268 0.56658 0.57079 0.57093 0.58153 0.60266 0.61883 0.62284 0.63660 0.64735 0.66322 0.67646 0.68159 0.68700 0.69619 0.70884 0.71990 0.72614 0.74222 0.76012 0.76043 0.78611 0.78687 0.79697 0.79751 0.80234 0.80437 0.82164 0.82437 0.83707 0.83863 0.85349 0.85827 0.86677 0.87167 0.88692 0.89072 0.89626 0.90584 0.91267 0.91704 0.92805 0.92832 0.93224 0.93757 0.93874 0.94359 0.95025 0.95268 0.95721 0.96087 0.96363 0.96973 0.97351 0.98399 0.98611 0.99684 1.02836 1.03565 1.04609 1.05538 1.06905 1.07504 1.10551 1.11155 1.14345 1.18160 1.19647 1.22084 1.23540 1.24833 1.26125 1.28088 1.28768 1.30058 1.33513 1.34841 1.37537 1.40377 1.40881 1.44406 1.45909 1.46196 1.47387 1.50207 1.50294 1.51606 1.55132 1.57224 1.58047 1.62499 1.64012 1.65383 1.66255 1.68320 1.69194 1.69377 1.70781 1.70910 1.71193 1.72254 1.72298 1.75533 1.76723 1.78590 1.79786 1.82055 1.82999 1.84807 1.85156 1.85185 1.85381 1.85871 1.86428 1.86728 1.86968 1.87492 1.88326 1.88527 1.90135 1.92050 1.92911 1.93444 1.95374 1.95517 1.95997 1.98670 2.00135 2.03288 2.05563 2.05812 2.05937 2.06892 2.07421 2.07829 2.08490 2.08610 2.10490 2.11298 2.11870 2.13738 2.14623 2.15475 2.16247 2.16671 2.17079 2.19071 2.22823 2.23195 2.24005 2.25228 2.26110 2.26753 2.28331 2.29958 2.30484 2.31191 2.31362 2.31546 2.32281 2.33892 2.34324 2.34604 2.38045 2.38746 2.41800 2.42364 2.42601 2.43564 2.44113 2.46603 2.46886 2.48225 2.48699 2.50159 2.50840 2.54966 2.55686 2.61733 2.63349 2.66214 2.67561 2.68106 2.69012 2.69700 2.70910 2.71294 2.71451 2.72263 2.74608 2.75163 2.77539 2.79537 2.80141 2.82141 2.82624 2.83357 2.83685 2.86164 2.86638 2.89038 2.89249 2.89864 2.90334 2.90590 2.90681 2.91343 2.91422 2.92857 2.93142 2.94758 2.95277 2.96034 2.97577 2.98398 3.05534 3.18714 3.22764 3.24426 3.25770 3.27224 3.28306 3.28873 3.30627 3.30767 3.32242 3.34404 3.34563 3.38064 3.39292 3.42875 3.44582 3.46502 3.48585 3.49876 3.54311 3.57118 3.58509 3.58850 3.59709 3.59747 3.73836 3.76723 3.98939 4.03023 4.12529 4.23409 4.27261 4.32440 4.38101 4.43681 4.48821 4.53421 4.57909 4.62834 4.68775 4.75627 4.80812 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.167072 -0.580615 -0.610984 -0.632163 -0.630861 -0.177126 -0.176871 -0.177646 -0.177163 -0.176083 -0.176504 -0.184251 -0.168063 -0.203068 -0.175328 0.061877 -0.324378 0.089052 0.089053 0.088710 0.088689 0.089839 0.089867 0.088579 0.088574 0.091739 0.091743 0.088525 0.088511 0.096156 0.096237 0.088205 0.088194 0.102497 0.102482 0.092109 0.092100 0.102079 0.102446 0.100362 0.103207 0.103200 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -36.1111 0.1859 0.6748 36.1179 -381.1814 -123.6161 -121.3673 1.8430 4.4476 -0.0665 -172.4598 85.1055 87.3543 1.8430 4.4476 -0.0665 -1913.9844 8.0178 14.9300 -55.8397 2.2995 32.6950 -59.6031 9.6032 2.7266 0.1328 -37864.9592 -437.8430 -320.5614 82.2771 258.6607 69.9041 -1.1183 102.8504 -4.8810 -4406.4870 -4314.9093 -122.1415 3.2881 19.0476 66.4824 0 -1171.5824479 1.555E-9 8.471E-7 -128.2196386,63.2738434,64.9457952,1.3702424,3.3066732,-0.0494295 C01 [X(C12H25O4S1)] -13.6549479 0.032452 0.2056053 0.000001905 -0.000002893 -0.000001554 -0.000003629 -0.000000806 -0.000000119 0.000000227 -0.000001272 0.000000094 -0.000000054 -0.000000987 -0.000002113 -0.000000139 -0.000000138 -0.000001221 0.000000157 -0.000000160 0.000000348 -0.000000084 0.000000332 -0.000000141 -0.000000050 0.000000115 -0.000000443 0.000000054 0.000000152 0.000000496 0.000000159 -0.000000593 0.000000154 -0.000000085 0.000000773 0.000000220 0.000000028 -0.000000018 -0.000000707 0.000000096 0.000000396 0.000000678 -0.000000712 -0.000001047 -0.000000048 -0.000000143 0.000001191 0.000000430 0.000002358 0.000000788 -0.000000697 0.000000181 0.000000953 0.000001134 0.000000158 -0.000000583 0.000000827 0.000000116 0.000000665 0.000000712 0.000000006 -0.000000376 -0.000000516 -0.000000277 0.000000704 -0.000000553 -0.000000240 0.000000416 -0.000000749 -0.000000019 -0.000000804 -0.000000724 0.000000085 0.000000955 0.000001023 0.000000205 -0.000000190 0.000001119 0.000000216 -0.000000879 0.000000541 0.000000060 0.000000369 0.000000441 -0.000000040 -0.000000084 -0.000000318 -0.000000239 0.000001038 -0.000000376 -0.000000204 0.000000009 -0.000000987 -0.000000001 -0.000001077 -0.000000972 0.000000047 0.000001319 0.000001256 0.000000196 0.000000169 0.000001324 0.000000468 -0.000001148 0.000000344 -0.000000054 0.000000014 0.000000206 -0.000000057 0.000000224 -0.000000076 -0.000000212 0.000001363 -0.000000154 -0.000000344 -0.000001733 -0.000001160 -0.000000242 -0.000000363 -0.000001288 -0.000000100 0.000001120 0.000000670 -0.000000042 0.000001606 0.000001432 0.000000244 0.000000475 0.000001466 240.19099999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;1;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/rA:42nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8404,-.128,-.1182;5.3398,.5995,.021;7.7277,1.0508,-.0268;6.9331,-1.0657,1.0271;6.8342,-.7973,-1.442;-2.1861,.4476,.0256;-3.4533,-.4163,.0121;-.888,-.3692,.0195;-4.7528,.3981,.0119;.38,.4931,.0318;-6.019,-.4672,-.0022;1.675,-.3284,.0165;-7.3194,.3456,-.0063;2.941,.538,.0275;-8.5852,-.5202,-.0204;4.2127,-.2981,-.0011;-9.8795,.2991,-.0258;-2.2007,1.0991,.9111;-2.1958,1.1188,-.8451;-3.4449,-1.0852,.8846;-3.4359,-1.0704,-.8714;-.8743,-1.0203,-.8662;-.878,-1.0407,.8899;-4.7611,1.0667,-.861;-4.7708,1.0526,.8952;.3714,1.1401,.9203;.3692,1.1675,-.8362;-6.0116,-1.1343,.8717;-5.9994,-1.1232,-.8844;1.6831,-.9743,-.8725;1.6869,-1.0027,.8841;-7.3281,1.0126,-.8805;-7.3404,1.002,.8757;2.9516,1.1723,.9229;2.9398,1.2121,-.8384;-8.5772,-1.1857,.8537;-8.564,-1.1763,-.9013;4.263,-.9666,.8673;4.2552,-.9123,-.909;-10.7634,-.3472,-.0358;-9.9325,.9491,-.9068;-9.9458,.9399,.861; Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19099999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;1;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/rA:42nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8404,-.128,-.1182;5.3398,.5995,.021;7.7277,1.0508,-.0268;6.9331,-1.0657,1.0271;6.8342,-.7973,-1.442;-2.1861,.4476,.0256;-3.4533,-.4163,.0121;-.888,-.3692,.0195;-4.7528,.3981,.0119;.38,.4931,.0318;-6.019,-.4672,-.0022;1.675,-.3284,.0165;-7.3194,.3456,-.0063;2.941,.538,.0275;-8.5852,-.5202,-.0204;4.2127,-.2981,-.0011;-9.8795,.2991,-.0258;-2.2007,1.0991,.9111;-2.1958,1.1188,-.8451;-3.4449,-1.0852,.8846;-3.4359,-1.0704,-.8714;-.8743,-1.0203,-.8662;-.878,-1.0407,.8899;-4.7611,1.0667,-.861;-4.7708,1.0526,.8952;.3714,1.1401,.9203;.3692,1.1675,-.8362;-6.0116,-1.1343,.8717;-5.9995,-1.1232,-.8844;1.6831,-.9743,-.8725;1.6869,-1.0027,.8841;-7.3281,1.0126,-.8805;-7.3404,1.002,.8757;2.9516,1.1723,.9229;2.9398,1.2121,-.8384;-8.5772,-1.1857,.8537;-8.564,-1.1763,-.9013;4.263,-.9666,.8673;4.2552,-.9123,-.909;-10.7634,-.3472,-.0358;-9.9325,.9491,-.9068;-9.9458,.9399,.861; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 2 3 4 5 16 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 38 39 40 41 42 1.6735 1.4782 1.4832 1.4833 1.441 1.5337 1.5337 1.0994 1.0994 1.5337 1.0995 1.0995 1.5335 1.0994 1.0994 1.5337 1.0995 1.0995 1.5337 1.0992 1.0992 1.5335 1.0995 1.0995 1.5341 1.0989 1.0989 1.5337 1.0996 1.0996 1.5222 1.0974 1.0973 1.5318 1.0986 1.0986 1.097 1.097 1.0951 1.0961 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 13 13 13 17 17 36 2 2 2 14 14 38 15 15 15 40 40 41 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 16 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 100.7445 105.465 105.4653 114.7639 114.6773 113.8382 115.424 113.5324 109.2655 109.2462 109.272 109.2337 106.0174 113.6393 109.2361 109.2195 109.2461 109.2191 105.9986 113.6004 109.2206 109.2618 109.2171 109.2421 106.021 113.5757 109.2341 109.2585 109.2397 109.2505 106.0048 113.3843 109.3272 109.2995 109.2666 109.218 106.0861 113.6439 109.2348 109.2266 109.2355 109.2214 105.996 113.2164 109.214 109.2694 109.3658 109.3899 106.1407 113.6209 109.2891 109.3012 109.1766 109.181 105.9903 112.2807 109.8917 109.9016 108.9486 108.8788 106.7781 113.2951 109.1834 109.1807 109.4533 109.4489 106.021 108.1233 109.363 109.342 110.9877 110.8165 108.1883 111.4901 111.1558 111.1595 107.674 107.6747 107.4975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 4 5 1 1 1 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 14 38 39 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 -178.7199 -59.0586 61.7144 -175.7123 63.3249 -54.9696 -179.7411 57.9942 -57.5235 58.0127 -64.252 -179.7696 -57.5585 -179.8232 64.6591 179.9482 57.7591 -57.8002 -57.8093 -179.9983 64.4424 57.7587 -64.4304 -179.9897 179.9777 57.7664 -57.7792 -57.7632 -179.9745 64.4799 57.7598 -64.4515 -179.9971 -179.6325 58.1848 -57.5326 -57.4414 -179.6242 64.6585 58.105 -64.0778 -179.7951 -179.8461 57.9007 -57.6171 -57.6379 -179.8912 64.5911 57.9063 -64.3469 -179.8647 179.9432 57.8301 -57.8728 -57.8404 -179.9534 64.3437 57.7979 -64.3151 179.982 179.9995 57.7981 -57.7844 -57.7476 -179.9491 64.4685 57.7677 -64.4338 179.9838 -179.4651 59.106 -58.1181 -57.4368 -178.8658 63.9102 58.4181 -63.0109 179.7651 -179.9401 57.803 -57.691 -57.6764 -179.9333 64.5728 57.7773 -64.4795 -179.9735 -179.6046 -59.657 60.5759 -57.6372 62.3103 -177.4568 58.4642 178.4117 -61.3554 -179.995 59.8577 -59.8443 -57.8885 -178.0358 62.2622 57.9052 -62.2421 178.0559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00187 0.00197 0.00201 0.00218 0.00234 0.00252 0.00270 0.00284 0.00292 0.00297 0.00359 0.00540 0.01587 0.03089 0.03183 0.03289 0.03419 0.03559 0.03702 0.03843 0.03857 0.03860 0.03871 0.03878 0.03894 0.03924 0.03936 0.03967 0.04000 0.04022 0.04034 0.04062 0.04114 0.04599 0.04601 0.04763 0.06487 0.06775 0.06847 0.06957 0.07092 0.07223 0.07328 0.07384 0.07387 0.07414 0.07416 0.09289 0.09653 0.09777 0.10017 0.10561 0.11249 0.12005 0.12226 0.12725 0.13312 0.13327 0.13761 0.14019 0.14262 0.14510 0.14774 0.15455 0.15892 0.16420 0.17104 0.17687 0.18871 0.20162 0.21407 0.21861 0.22347 0.22555 0.23208 0.23650 0.24108 0.27352 0.27447 0.27570 0.27725 0.27952 0.28310 0.28788 0.29360 0.29490 0.30132 0.31124 0.31722 0.32121 0.32132 0.32160 0.32174 0.32199 0.32223 0.32277 0.32353 0.32433 0.32462 0.32746 0.32874 0.32874 0.32887 0.32929 0.33010 0.33129 0.33278 0.33335 0.33420 0.33517 0.33538 0.33587 0.33690 0.33765 0.34390 0.37322 0.49915 0.52736 0.54359 0.57663 Angle between quadratic step and forces= 73.92 degrees. 1 2 0.00002033 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.16241 2.79344 2.80283 2.80312 2.72303 2.89827 2.89818 2.07763 2.07765 2.89820 2.07769 2.07771 2.89798 2.07758 2.07755 2.89828 2.07770 2.07769 2.89822 2.07713 2.07714 2.89788 2.07776 2.07777 2.89900 2.07671 2.07663 2.89829 2.07796 2.07795 2.87652 2.07383 2.07368 2.89462 2.07606 2.07607 2.07308 2.07301 2.06937 2.07139 2.07138 1.75832 1.84071 1.84072 2.00301 2.00150 1.98685 2.01453 1.98151 1.90704 1.90671 1.90716 1.90649 1.85035 1.98338 1.90653 1.90624 1.90670 1.90623 1.85002 1.98270 1.90626 1.90698 1.90620 1.90663 1.85042 1.98227 1.90650 1.90692 1.90659 1.90678 1.85013 1.97893 1.90812 1.90764 1.90706 1.90621 1.85155 1.98346 1.90651 1.90636 1.90652 1.90627 1.84998 1.97600 1.90614 1.90711 1.90879 1.90921 1.85250 1.98306 1.90745 1.90767 1.90549 1.90557 1.84988 1.95967 1.91797 1.91814 1.90151 1.90029 1.86363 1.97737 1.90561 1.90556 1.91032 1.91024 1.85042 1.88711 1.90875 1.90838 1.93710 1.93411 1.88824 1.94587 1.94004 1.94010 1.87927 1.87928 1.87619 -3.11925 -1.03077 1.07712 -3.06676 1.10523 -0.95940 -3.13707 1.01219 -1.00397 1.01251 -1.12141 -3.13757 -1.00459 -3.13851 1.12851 3.14069 1.00809 -1.00880 -1.00896 -3.14156 1.12473 1.00808 -1.12452 -3.14141 3.14120 1.00821 -1.00844 -1.00816 -3.14115 1.12539 1.00810 -1.12489 -3.14154 -3.13518 1.01552 -1.00413 -1.00254 -3.13503 1.12850 1.01412 -1.11837 -3.13802 -3.13891 1.01056 -1.00561 -1.00597 -3.13969 1.12733 1.01066 -1.12307 -3.13923 3.14060 1.00933 -1.01007 -1.00951 -3.14078 1.12301 1.00876 -1.12251 3.14128 3.14158 1.00877 -1.00853 -1.00789 -3.14070 1.12519 1.00824 -1.12458 3.14131 -3.13226 1.03159 -1.01435 -1.00246 -3.12180 1.11544 1.01959 -1.09975 3.13749 -3.14055 1.00885 -1.00690 -1.00664 -3.14043 1.12701 1.00840 -1.12538 -3.14113 -3.13469 -1.04121 1.05725 -1.00596 1.08752 -3.09720 1.02039 3.11387 -1.07085 -3.14151 1.04471 -1.04448 -1.01035 -3.10731 1.08668 1.01064 -1.08633 3.10766 0.00000 -0.00000 -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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-1.00789 -3.14071 1.12518 1.00823 -1.12459 3.14131 -3.13225 1.03160 -1.01434 -1.00246 -3.12179 1.11545 1.01959 -1.09974 3.13750 -3.14055 1.00885 -1.00690 -1.00664 -3.14043 1.12701 1.00840 -1.12538 -3.14113 -3.13468 -1.04120 1.05725 -1.00595 1.08754 -3.09720 1.02040 3.11389 -1.07085 -3.14150 1.04472 -1.04447 -1.01034 -3.10731 1.08669 1.01064 -1.08632 3.10767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000068 0.000020 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.482402e-11 6-31G(d,p) (6D, 7F) 42 42 42 1.00e+00 60 F 0.000000 1.673474 0.000000 1.478224 2.430643 0.000000 1.483193 2.514771 2.494352 0.000000 1.483349 2.514895 2.493276 2.485667 0.000000 9.045970 7.527397 9.932235 9.298029 9.223314 0.000000 10.298525 8.851517 11.276842 10.456058 10.396712 1.533699 0.000000 7.733437 6.302700 8.732070 7.916519 7.870991 1.533652 2.565659 0.000000 11.605872 10.094593 12.497595 11.820947 11.738896 2.567232 1.533659 3.940204 0.000000 6.491902 4.960899 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2.790668 6.649565 4.221422 7.778275 5.221158 9.146624 2.515714 3.067624 2.567368 3.105861 1.756283 0.000000 11.686496 10.150083 12.516631 12.036094 11.758552 2.792866 2.161465 4.223458 1.099474 5.249502 2.161576 6.643785 2.791961 7.771179 4.224756 9.117653 5.242542 3.114035 2.565935 3.067584 2.514656 4.411652 4.752414 0.000000 11.714982 10.158403 12.532435 11.894816 11.981676 2.793344 2.161775 4.226574 1.099469 5.252564 2.161711 6.650372 2.794196 7.777491 4.226308 9.128586 5.245422 2.570596 3.108631 2.515599 3.067565 4.752038 4.419944 1.756209 0.000000 6.673432 5.077965 7.417525 6.923409 7.148562 2.796568 4.227932 2.162336 5.256748 1.099171 6.653727 2.161669 7.787029 2.786132 9.157677 4.203941 10.328749 2.572425 3.115657 4.417940 4.753179 3.067751 2.513551 5.433333 5.143014 0.000000 6.638583 5.075866 7.403813 7.179489 6.784126 2.791108 4.223615 2.161983 5.248394 1.099177 6.646540 2.161048 7.776741 2.785046 9.148501 4.197408 10.317237 3.108331 2.565400 4.752202 4.414556 2.516694 3.067724 5.131329 5.424930 1.756672 0.000000 12.929266 11.514462 13.940908 12.945814 13.056835 4.225238 2.792746 5.249973 2.161535 6.648811 1.099504 7.775872 2.161361 9.146448 2.792267 10.295490 4.221486 4.417327 4.752304 2.567124 3.110727 5.424457 5.134485 3.067597 2.514475 6.776282 6.994928 0.000000 12.901139 11.505021 13.924646 13.073217 12.849909 4.223425 2.790431 5.245198 2.161434 6.644522 1.099511 7.767923 2.161184 9.139056 2.792204 10.283455 4.220740 4.753235 4.415458 3.107462 2.564117 5.126198 5.420757 2.515847 3.067620 6.997675 6.768230 1.756165 0.000000 5.280430 4.080010 6.430639 5.583895 5.185513 4.218909 5.241772 2.787958 6.639778 2.160827 7.767707 1.098948 9.139869 2.163141 10.313644 2.759641 11.663266 4.750186 4.407672 5.421879 5.119920 2.557847 3.109626 6.759711 6.991840 3.066871 2.513005 7.891511 7.684011 0.000000 5.322464 4.081136 6.444985 5.248564 5.652262 4.223798 5.246476 2.789135 6.647781 2.161505 7.775187 1.098904 9.150066 2.163417 10.323162 2.767665 11.674916 4.419471 4.750389 5.132502 5.415698 3.102246 2.565150 6.993186 6.776886 2.514709 3.066898 7.699596 7.888101 1.756905 0.000000 14.234812 12.706680 15.080060 14.537626 14.288571 5.251771 4.225300 6.647872 2.793965 7.779334 2.162128 9.146564 1.099609 10.320116 2.160869 11.648293 2.783665 5.432166 5.133611 4.753490 4.414573 6.766435 6.996791 2.567678 3.113619 7.908373 7.698999 3.068015 2.515321 9.227697 9.404593 0.000000 14.260470 12.715352 15.095190 14.423358 14.475142 5.253306 4.227003 6.651811 2.794048 7.783102 2.162281 9.153484 1.099606 10.326781 2.160924 11.659086 2.784514 5.140797 5.426070 4.419459 4.753193 6.995336 6.777637 3.110143 2.570203 7.713205 7.899089 2.515938 3.068000 9.401403 9.247258 1.756259 0.000000 4.230563 2.616286 4.871103 4.568642 4.954473 5.265552 6.661487 4.234991 7.796610 2.805057 9.166008 2.168730 10.345987 1.097423 11.698411 2.146225 12.895693 5.152802 5.442774 6.783350 7.003562 4.758807 4.423136 7.917021 7.723372 2.580389 3.124617 9.255355 9.415781 3.072564 2.516324 10.437955 10.293543 0.000000 4.186843 2.621831 4.858905 4.961444 4.423677 5.254063 6.651734 4.229471 7.782083 2.797537 9.153065 2.168798 10.329213 1.097346 11.683117 2.145271 12.877357 5.431152 5.136359 7.000776 6.772017 4.419460 4.757852 7.702270 7.904625 3.113593 2.570973 9.410431 9.239323 2.522059 3.072829 10.269922 10.424211 1.761749 0.000000 15.484336 14.055650 16.481043 15.511725 15.586256 6.648240 5.249244 7.777214 4.224076 9.150151 2.791581 10.321945 2.160209 11.675670 1.098602 12.849102 2.161969 6.773718 6.994194 5.133290 5.424177 7.894247 7.700641 4.751344 4.415872 9.246126 9.403711 2.566169 3.109549 10.406607 10.265729 3.065887 2.513192 11.767636 11.884933 0.000000 15.459838 14.046991 16.466394 15.617005 15.412326 6.646319 5.247014 7.772968 4.223456 9.146179 2.790677 10.314925 2.160178 11.668978 1.098607 12.838423 2.161915 6.996698 6.769401 5.422361 5.129228 7.691302 7.893114 4.415223 4.752172 9.408767 9.235716 3.108038 2.565112 10.249097 10.406624 2.513720 3.065904 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11.263596 4.901300 4.900734 12.490329 12.501409 3.789910 3.790502 13.832162 13.814900 2.504729 2.504767 15.066270 15.054511 0.000000 16.825977 15.304463 17.682418 17.095334 16.865942 7.818469 6.685039 9.186881 5.289344 10.365221 4.259075 11.714074 2.829097 12.913926 2.181682 14.228982 1.096130 7.944125 7.738882 7.031114 6.803369 9.269919 9.443130 5.172958 5.468216 10.466429 10.304254 4.783070 4.445665 11.773856 11.917562 2.605291 3.146291 13.015318 12.875151 3.081178 2.527909 14.433698 14.309278 1.769039 0.000000 16.848628 15.312429 17.696113 16.998495 17.026178 7.820067 6.686792 9.190483 5.289788 10.368708 4.259676 11.720282 2.829050 12.919975 2.181727 14.238667 1.096129 7.746928 7.937621 6.809045 7.030056 9.440220 9.281670 5.464634 5.176343 10.319324 10.456130 4.447577 4.782947 11.912222 11.793820 3.144875 2.606153 12.899640 12.999976 2.528157 3.081176 14.336188 14.430216 1.769047 1.767907 0.000000 2.9116164 0.0552593 0.0550409 1 -1171.58244795 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 9.84D+01 2.35D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.35D+01 7.35D-01. 126 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 2.35D-01 6.61D-02. 126 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.31D-03 4.76D-03. 126 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 2.57D-06 2.44D-04. 59 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 3.78D-09 7.71D-06. 10 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 3.42D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 1.00D-09 XBig12= 3.39D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.57D-15 Solved reduced A of dimension 702 with 129 vectors. Isotropic polarizability for W= 0.000000 201.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.86728 1.86968 1.87492 1.88326 1.88527 1.90135 1.92050 1.92911 1.93444 1.95374 1.95517 1.95997 1.98670 2.00135 2.03288 2.05563 2.05812 2.05937 2.06892 2.07421 2.07829 2.08490 2.08610 2.10490 2.11298 2.11870 2.13738 2.14623 2.15475 2.16247 2.16671 2.17079 2.19071 2.22823 2.23195 2.24005 2.25228 2.26110 2.26753 2.28331 2.29958 2.30484 2.31191 2.31362 2.31546 2.32281 2.33892 2.34324 2.34604 2.38045 2.38746 2.41800 2.42364 2.42601 2.43564 2.44113 2.46603 2.46886 2.48225 2.48699 2.50159 2.50840 2.54966 2.55686 2.61733 2.63349 2.66214 2.67561 2.68106 2.69012 2.69700 2.70910 2.71294 2.71451 2.72263 2.74608 2.75163 2.77539 2.79537 2.80141 2.82141 2.82624 2.83357 2.83685 2.86164 2.86638 2.89038 2.89249 2.89864 2.90334 2.90590 2.90681 2.91343 2.91422 2.92857 2.93142 2.94758 2.95277 2.96034 2.97577 2.98398 3.05534 3.18714 3.22764 3.24426 3.25770 3.27224 3.28306 3.28873 3.30627 3.30767 3.32242 3.34404 3.34563 3.38064 3.39292 3.42875 3.44582 3.46502 3.48585 3.49876 3.54311 3.57118 3.58509 3.58850 3.59709 3.59747 3.73836 3.76723 3.98939 4.03023 4.12529 4.23409 4.27261 4.32440 4.38101 4.43681 4.48821 4.53421 4.57909 4.62834 4.68775 4.75627 4.80812 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.167072 -0.580615 -0.610983 -0.632164 -0.630861 -0.177126 -0.176871 -0.177647 -0.177163 -0.176083 -0.176504 -0.184251 -0.168063 -0.203067 -0.175328 0.061877 -0.324378 0.089052 0.089053 0.088710 0.088689 0.089839 0.089867 0.088579 0.088574 0.091739 0.091743 0.088525 0.088511 0.096156 0.096237 0.088205 0.088194 0.102497 0.102482 0.092108 0.092100 0.102079 0.102446 0.100362 0.103207 0.103200 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O C C C C C C C C C C C C 1.167072 -0.580615 -0.610983 -0.632164 -0.630861 0.000979 0.000528 0.002060 -0.000009 0.007400 0.000532 0.008141 0.008337 0.001911 0.008880 0.266403 -0.017609 -1.00000 234.232 2.054 185.410 -0.360 -0.199 185.313 218.400 4.579 213.440 0.252 -0.205 216.368 -1.3024 0.0013 0.0019 0.0025 1.8584 14.6988 17.5921 21.5776 32.2673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5146 21.5713 29.6832 39.9032 56.1919 60.2439 64.8431 91.7258 98.0171 113.8437 125.3504 130.6944 137.0577 153.3751 167.4471 172.1005 186.8106 248.0357 248.8114 280.0898 332.8326 377.4890 390.8547 412.1270 453.8639 494.4470 506.4805 541.1938 554.3643 589.2282 732.8275 733.6847 738.4650 738.6871 750.8357 773.1291 806.5782 851.4864 898.8602 904.8174 960.9310 981.2804 991.8218 997.2182 1014.1917 1016.3086 1035.7265 1049.8904 1054.6200 1057.4989 1066.6307 1068.3293 1069.5451 1071.2278 1110.8057 1146.4131 1195.5646 1208.4411 1213.3533 1226.0957 1230.4760 1239.0594 1258.6025 1267.1239 1290.2186 1293.2972 1311.8047 1321.8596 1322.2412 1327.8670 1333.9575 1334.3691 1340.4192 1341.1572 1352.1740 1378.6702 1398.0947 1409.7063 1413.4543 1414.4454 1419.4067 1422.5100 1484.4451 1484.7169 1486.1531 1489.0651 1493.2838 1498.6091 1503.1767 1504.4469 1510.3675 1515.7352 1520.0370 1522.8778 1534.4588 3004.9422 3005.4570 3007.4036 3008.2568 3010.5137 3012.5670 3015.6418 3018.7698 3020.4386 3027.6745 3028.4753 3029.4840 3032.8949 3033.2933 3035.6905 3037.7692 3043.7738 3050.9826 3057.7865 3062.9243 3066.3136 3069.1808 3088.0623 3099.5730 3105.1348 4.2959 4.7207 2.6536 3.2814 1.8056 4.6188 3.6954 1.7485 3.1912 4.4287 1.9369 5.5206 2.5036 1.9825 2.1484 2.0468 4.3201 3.9803 1.1223 4.7091 3.6091 12.1576 4.6738 3.5969 4.0499 3.3539 3.2021 16.3770 8.7619 10.6976 1.0572 1.0641 1.0787 12.3306 1.1006 1.1305 1.1698 1.2055 1.9405 1.2202 1.2057 7.1005 6.8817 4.5644 1.1657 4.5312 3.8064 3.7633 3.2939 1.0758 2.2552 2.5155 2.2322 2.1999 2.9462 3.1427 1.7048 10.9448 1.8076 1.4177 7.4541 1.4831 1.3007 1.3639 1.3031 1.2802 1.1728 1.2975 1.1587 1.0223 1.0574 1.1201 1.0909 1.1114 1.3618 1.4162 1.4812 1.5724 1.6554 1.6716 1.2710 1.5245 1.0712 1.0727 1.0723 1.0753 1.0795 1.0848 1.0405 1.0895 1.0932 1.0953 1.0969 1.0982 1.0897 1.0581 1.0582 1.0587 1.0588 1.0592 1.0593 1.0597 1.0597 1.0600 1.0987 1.0561 1.0996 1.1008 1.0359 1.0582 1.1023 1.1039 1.1052 1.1057 1.1057 1.1058 1.1064 1.1081 1.1029 1.1021 0.0006 0.0013 0.0014 0.0031 0.0034 0.0099 0.0092 0.0087 0.0181 0.0338 0.0179 0.0556 0.0277 0.0275 0.0355 0.0357 0.0888 0.1443 0.0409 0.2177 0.2356 1.0207 0.4207 0.3600 0.4915 0.4831 0.4840 2.8261 1.5865 2.1883 0.3345 0.3375 0.3466 3.9642 0.3656 0.3981 0.4484 0.5150 0.9237 0.5886 0.6560 4.0284 3.9885 2.6743 0.7065 2.7575 2.4057 2.4440 2.1585 0.7088 1.5117 1.6915 1.5044 1.4874 2.1419 2.4335 1.4357 9.4169 1.5679 1.2557 6.6495 1.3415 1.2140 1.2903 1.2781 1.2616 1.1891 1.3358 1.1936 1.0621 1.1086 1.1750 1.1549 1.1778 1.4670 1.5860 1.7059 1.8411 1.9485 1.9704 1.5087 1.8176 1.3907 1.3932 1.3954 1.4047 1.4183 1.4354 1.3853 1.4529 1.4693 1.4827 1.4932 1.5006 1.5117 5.6293 5.6315 5.6416 5.6452 5.6561 5.6641 5.6780 5.6897 5.6979 5.9343 5.7067 5.9459 5.9660 5.6158 5.7453 5.9932 6.0259 6.0614 6.0911 6.1116 6.1257 6.1405 6.2260 6.2430 6.2607 2.8671 3.0447 0.2457 1.8130 0.1188 1.4339 0.2488 0.9118 0.2175 2.2023 1.6770 3.5041 0.2090 1.4456 0.0855 0.6426 0.4010 2.7065 0.0041 1.2518 0.4916 0.5408 3.3271 0.5439 4.7922 2.9568 2.5415 57.6020 46.0597 89.4495 13.6920 1.6971 4.7862 398.4090 0.1473 1.0004 0.3538 0.0499 2.6018 0.8474 0.0071 153.7615 160.9404 32.6745 0.5693 18.0552 9.5088 24.7449 28.0699 0.1206 3.6123 5.6916 4.7885 0.7591 5.9457 1.2432 10.9274 408.4690 20.3624 56.8090 383.2417 0.6150 4.7745 0.6071 0.5084 0.8162 1.3589 1.1126 0.7615 0.1319 0.0083 0.0274 0.1111 0.0058 0.7144 0.0917 2.0052 0.1041 0.5716 0.3908 0.5628 7.3558 0.1464 0.0169 0.1552 0.1010 0.1770 0.1145 6.0356 0.4282 0.0646 1.3162 0.0184 6.6928 3.4149 0.8344 0.2982 2.5845 0.7928 2.6290 3.7744 65.4836 210.6970 219.4589 0.0239 14.5203 0.1062 0.0170 49.2274 130.3657 0.3948 0.1805 0.1674 9.9122 0.6571 292.9639 211.9985 178.4719 100.5569 65.9033 0.00 -0.01 0.08 0.00 0.00 -0.00 0.01 -0.01 0.10 -0.05 0.01 0.10 0.06 -0.03 0.09 -0.00 0.01 -0.14 -0.00 0.01 -0.15 -0.00 0.02 -0.19 -0.00 0.00 -0.06 -0.00 0.02 -0.15 -0.00 -0.00 -0.04 -0.00 0.02 -0.14 -0.00 -0.01 0.09 -0.00 0.01 -0.09 -0.00 -0.01 0.12 -0.00 0.01 -0.05 -0.01 -0.02 0.26 0.01 -0.02 -0.12 -0.02 0.05 -0.12 0.03 -0.04 -0.19 -0.03 0.06 -0.19 -0.00 0.06 -0.22 0.00 -0.02 -0.22 -0.05 0.05 -0.02 0.03 -0.04 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