Gaussian 16 GINC-FUENLABRADA APULGAR Optimization dimethomorph_Z CONF1 gas EM64L-G16RevC.01 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 102 102 734 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C21H22ClNO4)] C1[X(C21H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 365.68199999999973 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7475,.4845,.0485;3.7388,-1.5167,2.0383;1.2585,-2.7912,-1.9359;3.1572,1.7147,-1.6666;2.9302,3.3421,.3163;1.7786,-2.4019,.2281;1.4375,-2.1251,1.608;3.1707,-2.765,.045;2.4039,-1.1042,2.1886;4.0578,-1.7089,.684;.9258,-2.4181,-.8248;-.8914,-.7217,-.345;-.4847,-1.9719,-.6093;.0601,.3958,-.1782;-2.3328,-.4181,-.2216;1.1333,.5462,-1.0649;-.0663,1.2905,.8712;2.0863,1.5285,-.8788;-3.2116,-1.3123,.3873;-2.8529,.7728,-.7277;1.9636,2.4192,.2095;.8808,2.2923,1.0647;-4.5672,-1.0441,.4721;-4.2059,1.0531,-.6535;-5.0589,.1392,-.0543;3.3107,.8772,-2.7856;2.8584,4.2647,1.3711;1.4994,-3.056,2.1854;.4174,-1.7567,1.6839;3.3835,-2.856,-1.0179;3.3607,-3.7413,.5063;2.2369,-.1311,1.7081;2.2188,-.987,3.2579;5.1028,-2.0204,.6382;3.9601,-.7663,.1248;-1.2236,-2.7325,-.8372;1.1993,-.1171,-1.9163;-.8959,1.2084,1.5615;-2.83,-2.2273,.8221;-2.1913,1.4873,-1.1996;.7581,2.9671,1.9006;-5.235,-1.7451,.9532;-4.5959,1.975,-1.062;2.4868,.9852,-3.4978;3.3884,-.1793,-2.5084;4.2343,1.1802,-3.2726;1.9552,4.8813,1.3209;3.7264,4.9124,1.2744;2.8947,3.7767,2.3504; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4713971/Gau-30548.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4713971/" chk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/gas/CONF1/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dimethomorph_Z CONF1 gas 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7266 1.4052 1.4046 1.2184 1.3425 1.406 1.3407 1.4032 1.4482 1.4503 1.3549 1.521 1.0971 1.0872 1.5201 1.0878 1.0964 1.0981 1.0915 1.0914 1.1003 1.495 1.341 1.4772 1.4781 1.0846 1.4003 1.3847 1.3938 1.3946 1.3812 1.0813 1.3921 1.0824 1.4116 1.3844 1.0825 1.3838 1.0821 1.3856 1.0813 1.3853 1.0811 1.3863 1.0811 1.0944 1.095 1.0873 1.0948 1.0873 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.0393 118.128 118.3994 113.2147 126.4768 120.201 110.0183 109.0287 110.6242 109.4342 110.0052 107.6842 109.4608 109.3925 109.6448 110.7749 109.9208 107.6199 111.4567 110.9694 107.3035 109.3365 109.7668 107.9222 111.5835 107.2779 110.6509 110.0481 109.2508 107.9485 122.7155 118.716 118.5659 122.1542 120.2445 117.5994 126.3587 113.7752 119.2446 120.2243 121.0351 118.7177 121.3032 120.5814 118.1122 121.3194 118.6566 120.0184 120.5396 120.2815 119.1714 124.7459 115.7371 119.5168 121.3232 119.6974 118.968 121.2113 119.6091 119.1746 115.6643 125.261 119.073 120.7845 118.6406 120.5739 119.324 120.4286 120.2443 119.4255 120.3411 120.233 119.6916 119.7136 120.5929 112.1455 112.3978 106.4502 108.2635 108.6937 108.78 112.2128 106.4969 112.1919 108.6003 108.6294 108.58 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 23 59.0376 -63.0786 179.2392 -59.7241 179.6703 62.1468 1.7851 -178.4044 62.0645 -60.1902 -179.1865 179.448 -0.0693 -61.3417 179.9559 61.29 52.2512 -67.7648 173.9973 -131.5437 108.4402 -9.7977 -52.5254 -174.0723 68.1272 131.005 9.4581 -108.3424 -172.3551 7.0426 3.6091 -176.9932 -54.5692 68.4845 -173.3093 65.2007 -171.7455 -53.5393 -176.6831 -53.6293 64.5769 55.5086 174.4795 -67.167 176.2186 -64.8105 53.5429 -64.9759 53.995 172.3484 -111.8786 58.9425 68.6992 -120.4796 -2.5376 -172.9065 176.9495 6.5806 44.1249 -134.1135 -135.3752 46.3865 37.9002 -141.4282 -142.5898 38.0819 -175.6459 5.211 2.633 -176.5101 176.1834 -2.8132 -2.0809 178.9224 -178.2939 2.9526 1.0506 -177.703 178.1281 -1.0443 -1.2212 179.6063 178.4111 -1.3927 -2.4573 177.7389 0.3217 -179.304 179.3294 -0.2963 0.2207 179.7697 -179.9583 -0.4092 -0.2543 -179.6126 178.5081 -0.8502 0.5938 -179.1948 179.7698 -0.0188 -179.5544 0.064 0.9434 -179.4382 -179.8981 -0.4065 -0.5386 178.953 179.7307 0.2392 -0.4804 -179.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 761 A 734 A 1165 761 2669.8663149230 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.15D-06 NBF= 734 NBsUse= 728 1.00D-06 EigRej= 8.94D-07 NBFU= 728 Berny optimization. local minimum Step number 14 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00798 0.00982 0.01069 0.01241 0.01429 0.01546 0.01643 0.01837 0.01896 0.01947 0.01979 0.02079 0.02112 0.02177 0.02203 0.02207 0.02224 0.02230 0.02235 0.02245 0.02264 0.02268 0.02276 0.02279 0.02285 0.02289 0.02290 0.02439 0.02467 0.02636 0.03353 0.03585 0.04224 0.04948 0.05252 0.05481 0.05701 0.05921 0.06335 0.06480 0.08955 0.09108 0.09125 0.09295 0.09510 0.10140 0.10143 0.10739 0.10761 0.11042 0.11627 0.11762 0.13347 0.14890 0.15965 0.15996 0.15997 0.15999 0.16000 0.16000 0.16003 0.16008 0.16013 0.16058 0.16086 0.16102 0.16346 0.16778 0.16982 0.21374 0.22002 0.22415 0.23090 0.23127 0.23386 0.23591 0.24553 0.24684 0.24988 0.24996 0.25000 0.25005 0.25104 0.25202 0.25922 0.26952 0.28821 0.29145 0.30768 0.32294 0.32623 0.33186 0.33728 0.33972 0.34062 0.34083 0.34266 0.34267 0.34273 0.34305 0.34627 0.34655 0.35057 0.35111 0.35125 0.35190 0.35430 0.35665 0.35701 0.35716 0.35756 0.35847 0.35855 0.35860 0.36406 0.36473 0.36886 0.38240 0.39436 0.42324 0.42889 0.43276 0.43304 0.43490 0.44326 0.45089 0.45975 0.46960 0.47211 0.47659 0.47893 0.48115 0.48574 0.50095 0.53845 0.56750 0.57170 0.62899 0.70504 0.96192 -3.26798690e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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2.18388 2.07756 2.10855 2.07830 2.09630 2.07930 2.10795 2.09586 2.08037 2.10743 2.09539 2.08586 2.08597 2.11132 1.94321 1.94828 1.84285 1.90397 1.91141 1.91316 1.94490 1.84465 1.94360 1.90879 1.91148 1.90902 1.03786 -1.09038 3.13463 -1.04587 3.13522 1.08142 0.01732 -3.13443 1.09100 -1.04145 -3.11922 -3.12176 0.02323 -1.08208 3.12931 1.05793 0.92111 -1.16023 3.04966 -2.23382 1.96802 -0.10527 -0.92404 -3.05175 1.16728 2.22994 0.10223 -1.96193 -3.06373 0.07336 0.06373 -3.08237 -0.95829 1.17222 -3.01544 1.11788 -3.03480 -0.93926 -3.08251 -0.95201 1.14353 0.96876 3.02942 -1.15718 3.06572 -1.15680 0.93978 -1.11865 0.94201 3.03859 -1.93709 1.04279 1.20883 -2.09447 -0.03561 -3.00592 3.09629 0.12599 0.74103 -2.36006 -2.39110 0.79100 0.67414 -2.46094 -2.47673 0.67137 -3.05783 0.07642 0.04429 -3.10465 3.06387 -0.05681 -0.03787 3.12463 -3.11797 0.04387 0.01727 -3.10408 3.11352 -0.01729 -0.02176 3.13061 3.11019 -0.02091 -0.02398 3.12810 0.00864 -3.12278 3.12946 -0.00196 0.00367 -3.14111 3.13564 -0.00914 -0.00413 -3.13265 3.11730 -0.01122 0.01301 -3.12733 -3.13934 0.00350 -3.12982 0.00149 0.01528 -3.13660 -3.13695 -0.00517 -0.00833 3.12345 3.13257 0.00079 -0.01027 3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001001 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.619287e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7586 1.4259 1.4254 1.2303 1.3581 1.4256 1.3564 1.4222 1.4629 1.4642 1.3656 1.5291 1.0976 1.0874 1.5279 1.0889 1.0968 1.0962 1.0916 1.0914 1.0998 1.4991 1.3483 1.4859 1.487 1.0849 1.4069 1.3932 1.402 1.4026 1.3876 1.0801 1.3974 1.0834 1.4177 1.3914 1.0838 1.3906 1.0833 1.3931 1.0813 1.3914 1.0825 1.392 1.0825 1.0953 1.0953 1.0885 1.0959 1.0886 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.112 118.1072 118.4861 113.4201 126.5259 120.0497 109.822 108.6243 110.1242 109.1068 110.5397 108.5815 109.4567 108.5793 109.1363 111.4886 109.5 108.6408 111.0763 110.098 106.517 109.8774 110.297 108.9024 111.1961 106.5187 109.7987 110.4912 109.9328 108.8227 122.3702 118.6712 118.9581 122.0411 120.2179 117.7388 126.3566 113.2293 119.775 120.2332 121.1551 118.5723 121.3106 120.5946 118.0938 121.4142 118.7531 119.8314 120.5891 120.0373 119.3629 124.455 116.0115 119.531 121.3235 119.5392 119.1273 121.2711 119.4199 119.3061 115.8353 125.13 119.0344 120.8115 119.0765 120.1094 119.1361 120.7759 120.0837 119.1967 120.7465 120.0568 119.5115 119.5179 120.9682 111.3374 111.6292 105.5871 109.0891 109.5156 109.6158 111.4353 105.6901 111.3604 109.3647 109.5197 109.3787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 59.4667 -62.4732 179.6017 -59.9266 179.6333 61.9595 0.9804 -179.6 62.5258 -59.6551 -178.703 -178.8528 1.3427 -62.0075 179.2882 60.6071 52.7718 -66.4801 174.7289 -127.9884 112.7597 -6.0313 -52.9419 -174.8535 66.8804 127.7639 5.8523 -112.4138 -175.5448 4.1946 3.6493 -176.6113 -54.9039 67.1645 -172.7689 64.0519 -173.8798 -53.8132 -176.613 -54.5446 65.5219 55.5072 173.5728 -66.301 175.6551 -66.2793 53.8469 -64.0917 53.9739 174.1001 -110.9818 59.7549 69.269 -119.9943 -2.0463 -172.234 177.4007 7.213 42.4625 -135.2213 -136.9976 45.3187 38.6198 -141.0091 -141.9099 38.4612 -175.2007 4.3792 2.5423 -177.8778 175.5484 -3.2523 -2.173 179.0264 -178.6473 2.5132 0.9907 -177.8489 178.3926 -0.9897 -1.2481 179.3697 178.1994 -1.2011 -1.376 179.2235 0.4948 -178.9215 179.3035 -0.1129 0.2089 -179.974 179.6588 -0.524 -0.2369 -179.4881 178.6073 -0.6439 0.7458 -179.1833 -179.8712 0.1996 -179.3241 0.0863 0.8772 -179.7125 -179.7333 -0.2965 -0.4768 178.96 179.4827 0.0459 -0.5877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0610079408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7475,.4845,.0485;3.7388,-1.5167,2.0383;1.2585,-2.7912,-1.9359;3.1572,1.7147,-1.6666;2.9302,3.3421,.3163;1.7786,-2.4019,.2281;1.4375,-2.1251,1.608;3.1707,-2.765,.045;2.4039,-1.1042,2.1886;4.0578,-1.7089,.684;.9258,-2.4181,-.8248;-.8914,-.7217,-.345;-.4847,-1.9719,-.6093;.0601,.3959,-.1782;-2.3328,-.4181,-.2216;1.1333,.5462,-1.0649;-.0663,1.2905,.8712;2.0863,1.5285,-.8788;-3.2116,-1.3123,.3873;-2.8529,.7728,-.7277;1.9636,2.4192,.2095;.8808,2.2923,1.0647;-4.5672,-1.0441,.4721;-4.2059,1.0531,-.6535;-5.0589,.1392,-.0543;3.3107,.8772,-2.7856;2.8584,4.2647,1.3711;1.4994,-3.056,2.1854;.4174,-1.7567,1.6839;3.3835,-2.856,-1.0179;3.3607,-3.7413,.5063;2.2369,-.1311,1.7081;2.2187,-.987,3.2579;5.1028,-2.0204,.6382;3.9601,-.7663,.1248;-1.2236,-2.7325,-.8372;1.1993,-.1171,-1.9163;-.8959,1.2084,1.5615;-2.83,-2.2273,.8221;-2.1913,1.4873,-1.1996;.7581,2.9671,1.9006;-5.235,-1.7451,.9532;-4.5959,1.975,-1.062;2.4868,.9852,-3.4978;3.3884,-.1793,-2.5084;4.2343,1.1802,-3.2726;1.9552,4.8813,1.3209;3.7264,4.9124,1.2744;2.8947,3.7767,2.3505; 0.000000 10.859408 0.000000 8.874920 4.854978 0.000000 10.127120 4.950459 4.897056 0.000000 10.094259 5.217949 6.744208 2.575272 0.000000 9.003153 2.811296 2.259337 4.736763 5.858936 0.000000 8.731295 2.419025 3.610399 5.331565 5.812682 1.448203 0.000000 10.436958 2.419586 2.753397 4.795629 6.117869 1.450337 2.420046 0.000000 9.531647 1.405220 4.601001 4.834946 4.853045 2.432846 1.520983 2.817993 0.000000 11.043975 1.404581 3.983909 4.249440 5.188370 2.425533 2.809512 1.520105 2.316176 0.000000 8.250334 4.113757 1.218352 4.771631 6.204822 1.354930 2.503237 2.432354 3.604385 3.548082 0.000000 5.991930 5.267961 3.381714 4.906598 5.617512 3.206254 3.347763 4.563787 4.174289 5.150573 2.531903 0.000000 6.759390 5.005512 2.338776 5.288945 6.384091 2.451169 2.938460 3.797246 4.114008 4.730350 1.495044 1.340996 0.000000 6.811907 4.701466 3.831865 3.680679 4.142736 3.308380 3.382746 4.440375 3.653129 4.599476 3.014337 1.477210 2.467575 0.000000 4.514130 6.571026 4.633317 6.064447 6.490546 4.586981 4.525037 5.988933 5.358736 6.582239 3.870718 1.478132 2.445393 2.527886 0.000000 7.959307 4.546861 3.451424 2.413270 3.599119 3.283115 3.791144 4.043108 3.863072 4.086144 2.981237 2.495074 3.027577 1.400267 3.695251 0.000000 6.779723 4.870431 5.127874 4.124550 3.673668 4.177377 3.804001 5.254308 3.684012 5.102882 4.196975 2.491770 3.606948 1.384750 3.041469 2.396176 0.000000 8.943415 4.529211 4.523579 1.342535 2.330124 4.094837 4.467025 4.523707 4.054746 4.100020 4.114080 3.770293 4.351486 2.424708 4.873317 1.381218 2.784359 0.000000 3.980649 7.146794 5.250395 7.344684 7.706517 5.110242 4.874929 6.554539 5.901067 7.286318 4.450935 2.503694 2.977339 3.733868 1.393820 4.943845 4.111195 6.143380 0.000000 3.981625 7.506207 5.573637 6.155537 6.413662 5.695793 5.679827 7.028291 6.297768 7.477264 4.946739 2.495458 3.627082 2.988218 1.394600 4.006873 3.254174 4.998921 2.391547 0.000000 8.924752 4.689066 5.678753 2.332603 1.340688 4.824656 4.783686 5.325448 4.065122 4.653185 5.054361 4.280635 5.093746 2.804910 5.166711 2.412819 2.415008 1.411634 6.382688 5.175648 0.000000 7.905100 4.860517 5.915046 3.602203 2.421189 4.851896 4.485375 5.644437 3.888364 5.123254 5.075437 3.769869 4.780146 2.411339 4.396318 2.765450 1.392102 2.411111 5.495427 4.411526 1.385592 0.000000 2.696256 8.465608 6.541369 8.476574 8.687554 6.493969 6.206032 7.938461 7.179601 8.653196 5.808899 3.779267 4.324007 4.889585 2.421919 6.114514 5.086041 7.260290 1.384430 2.771165 7.396926 6.415843 0.000000 2.697318 8.773170 6.803176 7.461935 7.556707 6.966184 6.860256 8.335498 7.511419 8.815146 6.197883 3.772395 4.795845 4.342426 2.420678 5.379020 4.417878 6.314141 2.768920 1.383752 6.377591 5.510176 2.407411 0.000000 1.726579 9.193553 7.213698 8.519798 8.615172 7.299848 7.077674 8.727609 7.891188 9.331422 6.553696 4.265399 5.068366 5.126918 2.787551 6.287343 5.206568 7.325530 2.390477 2.391927 7.388048 6.416203 1.385337 1.386259 0.000000 10.457177 5.402211 4.288424 1.406044 3.980216 4.709716 5.641497 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8824,.5541,-.1668;-3.7034,-1.4313,-1.9759;-1.1379,-2.8298,1.9103;-3.1167,1.618,1.7448;-2.9155,3.3375,-.201;-1.6857,-2.4245,-.2606;-1.3751,-2.0714,-1.6459;-3.086,-2.7997,-.0556;-2.3528,-1.0049,-2.1408;-3.9932,-1.7006,-.6065;-.8121,-2.4429,.7889;.9946,-.7157,.3257;.597,-1.981,.5686;.0267,.4049,.2023;2.4408,-.3998,.1841;-1.0564,.507,1.0946;.1392,1.3454,-.8193;-2.0289,1.4849,.9426;3.3159,-1.2729,-.4775;2.9687,.784,.7198;-1.9205,2.4194,-.1181;-.8291,2.3401,-.9801;4.6741,-.9909,-.5859;4.3246,1.0778,.6245;5.1685,.1845,-.0294;-3.2657,.7069,2.831;-2.8759,4.2869,-1.2592;-1.4781,-2.9697,-2.2682;-.3509,-1.7139,-1.7202;-3.2508,-2.9565,1.0093;-3.2874,-3.7396,-.5837;-2.1854,-.0661,-1.6;-2.2114,-.8279,-3.2086;-5.0385,-2.012,-.5659;-3.8731,-.7827,-.0128;1.336,-2.7473,.777;-1.1275,-.1996,1.9084;.9724,1.2986,-1.5101;2.927,-2.1773,-.9307;2.3099,1.479,1.2264;-.7267,3.0468,-1.7921;5.3404,-1.6673,-1.1059;4.7251,1.9878,1.0524;-2.4422,.8021,3.5469;-3.3199,-.3304,2.4834;-4.2017,.9795,3.3152;-1.9837,4.9201,-1.1961;-3.765,4.9028,-1.1355;-2.9075,3.7952,-2.238; 0.2619154 0.1044335 0.0885378 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= 750 750 750 750 750 MxSgAt= 49 MxSgA2= 49. 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. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.23D-06 NBF= 734 NBsUse= 728 1.00D-06 EigRej= 9.60D-07 NBFU= 728 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= 750 750 750 750 750 MxSgAt= 49 MxSgA2= 49. 1 -3.59247093e-01 7.48627281e-01 -9.40896331e-01 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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014481755 0.003019250 0.000921741 0.007904576 0.000012680 0.009024494 0.005451181 -0.004696369 -0.016619400 0.008078287 0.006109550 -0.001047808 0.008813902 0.003283625 -0.004578827 0.001616814 -0.000188058 0.000956643 -0.006089083 -0.000427835 0.006569956 0.005854098 -0.004704874 -0.003609712 -0.010162128 0.006498274 0.004932140 0.007222486 -0.000516798 -0.010541942 -0.010119454 0.002393776 0.007510762 -0.000728165 0.002023934 0.000572404 -0.001371866 -0.005135909 -0.001365064 -0.001087211 -0.001478608 -0.001269114 0.002485986 -0.000714045 -0.000242428 -0.000156005 -0.003455028 -0.005299134 -0.002985388 0.001215074 0.004198498 -0.005065035 -0.000571020 0.004216287 0.000567895 -0.004786944 0.002767057 0.002168402 0.004122007 -0.002513288 -0.004578402 -0.004794577 -0.000796945 -0.002525535 0.002686435 0.005371745 -0.002207111 -0.004430138 0.002512275 -0.000733352 0.004855679 -0.002550130 0.006083712 -0.000979091 -0.000433762 0.003051827 -0.007145355 -0.010144520 0.001162959 0.008983868 0.008800718 0.001139719 -0.000991451 0.000562171 -0.000207888 0.000199970 -0.000752884 -0.001161325 0.000340730 -0.001220408 0.000000049 -0.000513778 0.001422195 0.001286557 0.000072503 -0.000975917 0.000828312 -0.000288402 0.000794579 0.000552603 -0.000249106 0.000901488 -0.000686261 0.001280770 0.000776849 0.000858868 -0.000949472 -0.000642132 0.000593695 -0.000263600 0.001081483 -0.000752143 -0.000351432 0.000254784 0.000530288 -0.000759540 0.000258068 0.000768754 0.000477747 -0.000153969 0.000740001 0.000309868 -0.000119170 -0.001110821 -0.000383366 0.000458537 -0.001005097 0.000801948 -0.000292350 -0.001639297 0.001031171 -0.000070665 -0.000098886 -0.000671786 0.001593821 0.001268410 0.001127219 0.000152709 -0.001605984 0.000152406 -0.001187662 0.001370141 0.000302296 -0.000908787 0.000158670 -0.001854199 0.000724618 0.016619400 0.003981254 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1629.68763491658 -1629.68764124941 -0.000006332825 -1629.68764123433 0.000000015077 -1629.68764132396 -0.000000089629 -1629.68764132580 -0.000000001844 -1629.68764132722 -0.000000001413 -1629.68764132717 0.000000000044 -1629.68764132718 -0.000000000005 -1629.68764132733 -0.000000000153 -1629.68764132720 0.000000000131 -1629.68764133 10 1.623742264842e+03 -9.134422256172e+03 3.223516798228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT90079.100S 2023-01-18T16:07:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C 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 0.386880 -0.124332 -0.252999 -0.114248 -0.137857 0.205729 -0.177476 -0.033417 -0.356535 -0.320140 -0.667246 1.412032 -0.332222 0.984194 0.808129 -0.027884 -1.023194 -1.070422 -0.636377 -0.562382 -0.204415 0.044719 -0.726683 -0.716503 0.691324 -0.230191 -0.226034 0.156986 0.175837 0.184981 0.155708 0.161210 0.157221 0.159992 0.146904 0.159735 0.183179 0.128576 0.131201 0.139617 0.124087 0.145593 0.144622 0.155114 0.162025 0.164147 0.151790 0.164611 0.154415 -0.00000 -101.55945 -19.16688 -19.16310 -19.13291 -19.09039 -14.35209 -10.27993 -10.24886 -10.24800 -10.24598 -10.23563 -10.22960 -10.22536 -10.22390 -10.21650 -10.20930 -10.20804 -10.20347 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2.06678 2.06819 2.07778 2.08823 2.09330 2.10168 2.10399 2.11213 2.11865 2.14142 2.14292 2.15616 2.16637 2.17794 2.20156 2.20631 2.21217 2.22270 2.22534 2.22884 2.24010 2.25581 2.26355 2.27066 2.27164 2.28600 2.30179 2.31406 2.32000 2.33193 2.34060 2.35523 2.39329 2.40164 2.41522 2.41981 2.43215 2.43754 2.44413 2.45583 2.45916 2.46669 2.46819 2.48361 2.50693 2.52484 2.52685 2.53262 2.53520 2.54153 2.55027 2.55390 2.55851 2.57192 2.57845 2.59309 2.60116 2.62087 2.62346 2.62798 2.65031 2.66132 2.67617 2.68119 2.68856 2.69736 2.71017 2.71473 2.72305 2.73086 2.74325 2.74956 2.75781 2.76586 2.77640 2.77916 2.79172 2.80256 2.80960 2.81360 2.82231 2.82598 2.83277 2.84069 2.84481 2.85375 2.86211 2.86897 2.87284 2.89207 2.90172 2.90364 2.91346 2.92409 2.92668 2.93329 2.94022 2.94843 2.95781 2.96055 2.98299 2.98636 3.00305 3.02196 3.03824 3.04320 3.05207 3.05525 3.07036 3.08160 3.10524 3.11053 3.12151 3.12881 3.14652 3.16553 3.17144 3.18083 3.18936 3.19824 3.20219 3.21076 3.21533 3.23096 3.24366 3.26735 3.29138 3.32650 3.33791 3.36069 3.36610 3.37388 3.38663 3.41583 3.42671 3.44972 3.47436 3.50303 3.52091 3.53358 3.57009 3.58924 3.61438 3.64087 3.65559 3.69612 3.73540 3.75738 3.76622 3.77532 3.78234 3.79790 3.82342 3.83235 3.83984 3.84969 3.85523 3.87738 3.97854 3.99524 4.00812 4.03685 4.07545 4.08716 4.11018 4.11986 4.14717 4.14998 4.15310 4.16466 4.20244 4.23648 4.27801 4.31999 4.42949 4.45267 4.83094 4.85682 4.85876 4.99955 5.02526 5.08501 5.13147 5.16405 5.28049 5.36170 5.41280 5.51026 5.65962 5.72060 5.81587 5.88190 9.77721 23.54771 23.69801 23.80705 23.83482 23.89625 23.90879 23.91266 23.91673 23.92301 23.93068 23.93891 23.94386 23.95471 23.97332 24.02142 24.04567 24.08876 24.09956 24.16083 24.16822 24.23191 25.83082 26.11984 26.57135 35.56631 49.93438 49.94919 50.01517 50.05456 215.76814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C 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 0.397795 -0.140612 -0.251097 -0.120601 -0.141361 0.203075 -0.207767 -0.023498 -0.315409 -0.316500 -0.664956 1.388394 -0.333168 0.932616 0.789786 0.031238 -0.998218 -0.995912 -0.651604 -0.543622 -0.290200 0.025008 -0.711066 -0.730632 0.681798 -0.231444 -0.224429 0.158738 0.175264 0.186988 0.156369 0.162001 0.158890 0.161507 0.145934 0.162211 0.186318 0.131670 0.133274 0.141680 0.125013 0.147924 0.147133 0.157341 0.162620 0.166153 0.152298 0.166217 0.156841 -0.00000 -3.75736196e-01 7.22554043e-01 -9.61088621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9550 1.8365 -2.4428 3.2019 -179.6437 -160.0517 -167.1489 -4.0956 -4.5968 3.4454 -10.6956 8.8964 1.7992 -4.0956 -4.5968 3.4454 -130.3443 60.7642 3.6249 -13.8151 -21.5844 34.0845 -15.3202 38.0204 -60.7295 31.7856 -11474.8663 -3580.3554 -1558.0047 -29.1698 -204.1678 -146.4211 -25.9462 -92.9905 48.7868 -2297.9259 -2093.9024 -940.2930 -33.5317 110.3917 -77.9844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1629.6876413 2.808E-9 5.002E-6 -7.9095934,6.8104612,1.0991322,3.027143,-3.448565,-2.4014422 C01 [X(C21H22Cl1N1O4)] 0.3537882 0.6998554 0.9858954 -0.000006938 0.000001919 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8183,.4747,.0804;3.7591,-1.454,1.9966;1.2668,-2.7718,-1.9648;3.1968,1.6894,-1.6488;2.9486,3.3533,.3394;1.7777,-2.4202,.2244;1.4428,-2.1079,1.6139;3.1848,-2.7757,.0308;2.4018,-1.0456,2.1523;4.0722,-1.6831,.625;.9202,-2.4187,-.8384;-.911,-.7228,-.3563;-.4967,-1.977,-.6272;.0433,.4036,-.1879;-2.3623,-.4253,-.2283;1.1385,.5407,-1.0604;-.0943,1.3149,.857;2.0985,1.5237,-.8672;-3.2381,-1.3246,.396;-2.8944,.7674,-.7398;1.9646,2.4279,.2166;.8612,2.3143,1.0593;-4.6007,-1.0592,.4912;-4.2545,1.045,-.6573;-5.0989,.126,-.0408;3.3714,.8096,-2.7569;2.8834,4.2731,1.4221;1.5457,-3.0218,2.2131;.4139,-1.7628,1.6822;3.3672,-2.9019,-1.0353;3.3879,-3.7276,.5363;2.2329,-.0942,1.6346;2.2426,-.8991,3.2222;5.1212,-1.9828,.592;3.9516,-.7506,.0546;-1.2246,-2.7447,-.8675;1.2291,-.1428,-1.8919;-.9372,1.241,1.5334;-2.8468,-2.2371,.8305;-2.2353,1.4824,-1.2173;.7393,2.9977,1.8884;-5.2677,-1.7561,.9825;-4.6579,1.9623,-1.0666;2.5578,.9161,-3.4824;3.4312,-.2361,-2.4367;4.3117,1.1046,-3.2192;1.9857,4.8988,1.3626;3.7678,4.9009,1.3287;2.9054,3.7553,2.3877; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization dimethomorph_Z CONF1 gas EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8183,.4747,.0804;3.7591,-1.454,1.9966;1.2668,-2.7718,-1.9648;3.1968,1.6894,-1.6488;2.9486,3.3533,.3394;1.7777,-2.4202,.2244;1.4428,-2.1079,1.6139;3.1848,-2.7757,.0308;2.4018,-1.0456,2.1523;4.0722,-1.6831,.625;.9202,-2.4187,-.8384;-.911,-.7228,-.3563;-.4967,-1.977,-.6272;.0433,.4036,-.1879;-2.3623,-.4253,-.2283;1.1385,.5407,-1.0604;-.0943,1.3149,.857;2.0985,1.5237,-.8672;-3.2381,-1.3246,.396;-2.8944,.7674,-.7398;1.9646,2.4279,.2166;.8612,2.3143,1.0593;-4.6007,-1.0592,.4912;-4.2545,1.045,-.6573;-5.0989,.126,-.0408;3.3714,.8096,-2.7569;2.8834,4.2731,1.4221;1.5457,-3.0218,2.2131;.4139,-1.7628,1.6822;3.3672,-2.9019,-1.0353;3.3879,-3.7276,.5363;2.2329,-.0942,1.6346;2.2426,-.8991,3.2222;5.1212,-1.9828,.592;3.9516,-.7506,.0546;-1.2246,-2.7447,-.8675;1.2291,-.1428,-1.8919;-.9372,1.241,1.5334;-2.8468,-2.2371,.8305;-2.2353,1.4824,-1.2173;.7393,2.9977,1.8884;-5.2677,-1.7561,.9825;-4.6579,1.9623,-1.0666;2.5578,.9161,-3.4824;3.4312,-.2361,-2.4367;4.3117,1.1046,-3.2192;1.9857,4.8988,1.3626;3.7678,4.9009,1.3287;2.9054,3.7553,2.3877; Optimization dimethomorph_Z CONF1 gas 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/gas/CONF1/opt-b3lyp-pople.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 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7586 1.4259 1.4254 1.2303 1.3581 1.4256 1.3564 1.4222 1.4629 1.4642 1.3656 1.5291 1.0976 1.0874 1.5279 1.0889 1.0968 1.0962 1.0916 1.0914 1.0998 1.4991 1.3483 1.4859 1.487 1.0849 1.4069 1.3932 1.402 1.4026 1.3876 1.0801 1.3974 1.0834 1.4177 1.3914 1.0838 1.3906 1.0833 1.3931 1.0813 1.3914 1.0825 1.392 1.0825 1.0953 1.0953 1.0885 1.0959 1.0886 1.0959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.112 118.1072 118.4861 113.4201 126.5259 120.0497 109.822 108.6243 110.1242 109.1068 110.5397 108.5815 109.4567 108.5793 109.1363 111.4886 109.5 108.6408 111.0763 110.098 106.517 109.8774 110.297 108.9024 111.1961 106.5187 109.7987 110.4912 109.9328 108.8227 122.3702 118.6712 118.9581 122.0411 120.2179 117.7388 126.3566 113.2293 119.775 120.2332 121.1551 118.5723 121.3106 120.5946 118.0938 121.4142 118.7531 119.8314 120.5891 120.0373 119.3629 124.455 116.0115 119.531 121.3235 119.5392 119.1273 121.2711 119.4199 119.3061 115.8353 125.13 119.0344 120.8115 119.0765 120.1094 119.1361 120.7759 120.0837 119.1967 120.7465 120.0568 119.5115 119.5179 120.9682 111.3374 111.6292 105.5871 109.0891 109.5156 109.6158 111.4353 105.6901 111.3604 109.3647 109.5197 109.3787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 23 59.4667 -62.4732 179.6017 -59.9266 179.6333 61.9595 0.9804 -179.6 62.5258 -59.6551 -178.703 -178.8528 1.3427 -62.0075 179.2882 60.6071 52.7718 -66.4801 174.7289 -127.9884 112.7597 -6.0313 -52.9419 -174.8535 66.8804 127.7639 5.8523 -112.4138 -175.5448 4.1946 3.6493 -176.6113 -54.9039 67.1645 -172.7689 64.0519 -173.8798 -53.8132 -176.613 -54.5446 65.5219 55.5072 173.5728 -66.301 175.6551 -66.2793 53.8469 -64.0917 53.9739 174.1001 -110.9818 59.7549 69.269 -119.9943 -2.0463 -172.234 177.4007 7.213 42.4625 -135.2213 -136.9976 45.3187 38.6198 -141.0091 -141.9099 38.4612 -175.2007 4.3792 2.5423 -177.8778 175.5484 -3.2523 -2.173 179.0264 -178.6473 2.5132 0.9907 -177.8489 178.3926 -0.9897 -1.2481 179.3697 178.1994 -1.2011 -1.376 179.2235 0.4948 -178.9215 179.3035 -0.1129 0.2089 -179.974 179.6588 -0.524 -0.2369 -179.4881 178.6073 -0.6439 0.7458 -179.1833 -179.8712 0.1996 -179.3241 0.0863 0.8772 -179.7125 -179.7333 -0.2965 -0.4768 178.96 179.4827 0.0459 -0.5877 179.9756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00200 0.00404 0.00454 0.00554 0.00710 0.00809 0.01100 0.01310 0.01383 0.01418 0.01549 0.01596 0.01749 0.01785 0.01799 0.01923 0.02030 0.02088 0.02125 0.02220 0.02264 0.02279 0.02429 0.02481 0.02563 0.02614 0.02686 0.02702 0.02822 0.02896 0.02966 0.03103 0.03747 0.04100 0.04431 0.04577 0.04710 0.05119 0.05854 0.05876 0.06942 0.07547 0.07761 0.08628 0.08657 0.08663 0.08687 0.08706 0.09064 0.09410 0.10123 0.10353 0.10579 0.11318 0.11537 0.11553 0.11734 0.11968 0.12081 0.12359 0.12560 0.12678 0.12937 0.13058 0.15949 0.16510 0.17786 0.18002 0.18246 0.18354 0.18496 0.18511 0.18638 0.18999 0.19103 0.19307 0.19364 0.19455 0.19670 0.20121 0.20529 0.21775 0.22277 0.22478 0.24102 0.24537 0.25251 0.25456 0.26520 0.27087 0.27176 0.27737 0.29365 0.29657 0.30454 0.30999 0.31283 0.31726 0.32407 0.32465 0.32486 0.32571 0.32944 0.33062 0.33446 0.33497 0.33743 0.34258 0.34299 0.34350 0.34632 0.34785 0.35053 0.35517 0.35724 0.35808 0.35897 0.35995 0.36035 0.36132 0.36152 0.36527 0.36823 0.37279 0.39371 0.40844 0.41266 0.42088 0.43505 0.44703 0.45806 0.46033 0.46199 0.46851 0.48882 0.50434 0.54657 0.55614 0.56648 0.76605 0.78668 Angle between quadratic step and forces= 78.00 degrees. 1 2 0.00033722 0.00000021 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.32336 2.69456 2.69370 2.32485 2.56649 2.69397 2.56318 2.68762 2.76455 2.76687 2.58055 2.88960 2.07426 2.05480 2.88729 2.05767 2.07261 2.07157 2.06281 2.06251 2.07826 2.83298 2.54799 2.80799 2.81005 2.05010 2.65871 2.63280 2.64938 2.65045 2.62210 2.04114 2.64077 2.04724 2.67915 2.62941 2.04809 2.62788 2.04713 2.63250 2.04340 2.62928 2.04562 2.63044 2.04561 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0.00003 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00005 -0.00005 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 3.32341 2.69455 2.69368 2.32483 2.56649 2.69397 2.56320 2.68761 2.76455 2.76688 2.58057 2.88961 2.07426 2.05480 2.88730 2.05767 2.07260 2.07155 2.06281 2.06251 2.07827 2.83299 2.54799 2.80798 2.81007 2.05009 2.65869 2.63282 2.64936 2.65045 2.62210 2.04114 2.64076 2.04724 2.67914 2.62944 2.04809 2.62788 2.04713 2.63250 2.04341 2.62926 2.04562 2.63044 2.04561 2.06979 2.06982 2.05697 2.07092 2.05714 2.07094 1.93928 2.06131 2.06789 1.97953 2.20832 2.09527 1.91676 1.89584 1.92203 1.90427 1.92929 1.89510 1.91037 1.89509 1.90479 1.94580 1.91116 1.89615 1.93864 1.92159 1.85908 1.91772 1.92504 1.90069 1.94076 1.85911 1.91635 1.92844 1.91866 1.89930 2.13579 2.07122 2.07617 2.13005 2.09818 2.05492 2.20527 1.97627 2.09048 2.09845 2.11456 2.06949 2.11724 2.10477 2.06115 2.11907 2.07266 2.09143 2.10467 2.09504 2.08329 2.17211 2.02483 2.08620 2.11748 2.08635 2.07918 2.11656 2.08427 2.08231 2.02174 2.18388 2.07756 2.10855 2.07829 2.09630 2.07930 2.10795 2.09587 2.08036 2.10744 2.09538 2.08586 2.08595 2.11133 1.94321 1.94828 1.84285 1.90397 1.91141 1.91315 1.94490 1.84465 1.94361 1.90879 1.91148 1.90900 1.03786 -1.09041 3.13460 -1.04588 3.13520 1.08141 0.01803 -3.13382 1.09039 -1.04207 -3.11984 -3.12230 0.02263 -1.08159 3.12980 1.05844 0.92109 -1.16024 3.04966 -2.23369 1.96816 -0.10512 -0.92404 -3.05176 1.16728 2.22980 0.10208 -1.96207 -3.06379 0.07333 0.06382 -3.08225 -0.95827 1.17224 -3.01541 1.11789 -3.03478 -0.93925 -3.08251 -0.95199 1.14354 0.96878 3.02945 -1.15717 3.06575 -1.15677 0.93980 -1.11862 0.94204 3.03861 -1.93702 1.04284 1.20889 -2.09444 -0.03566 -3.00594 3.09628 0.12600 0.74090 -2.36017 -2.39127 0.79085 0.67421 -2.46090 -2.47663 0.67145 -3.05778 0.07644 0.04432 -3.10464 3.06383 -0.05681 -0.03789 3.12465 -3.11798 0.04387 0.01728 -3.10405 3.11353 -0.01729 -0.02178 3.13059 3.11005 -0.02095 -0.02409 3.12809 0.00865 -3.12275 3.12943 -0.00197 0.00372 -3.14099 3.13560 -0.00911 -0.00413 -3.13265 3.11728 -0.01124 0.01302 -3.12733 -3.13934 0.00350 -3.12976 0.00154 0.01526 -3.13662 -3.13694 -0.00517 -0.00833 3.12344 3.13256 0.00079 -0.01027 3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001302 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.593250e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7586 1.4259 1.4254 1.2303 1.3581 1.4256 1.3564 1.4222 1.4629 1.4642 1.3656 1.5291 1.0976 1.0874 1.5279 1.0889 1.0968 1.0962 1.0916 1.0914 1.0998 1.4991 1.3483 1.4859 1.487 1.0849 1.4069 1.3932 1.402 1.4026 1.3876 1.0801 1.3974 1.0834 1.4177 1.3914 1.0838 1.3906 1.0833 1.3931 1.0813 1.3914 1.0825 1.392 1.0825 1.0953 1.0953 1.0885 1.0959 1.0886 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.112 118.1072 118.4861 113.4201 126.5259 120.0497 109.822 108.6243 110.1242 109.1068 110.5397 108.5815 109.4567 108.5793 109.1363 111.4886 109.5 108.6408 111.0763 110.098 106.517 109.8774 110.297 108.9024 111.1961 106.5187 109.7987 110.4912 109.9328 108.8227 122.3702 118.6712 118.9581 122.0411 120.2179 117.7388 126.3566 113.2293 119.775 120.2332 121.1551 118.5723 121.3106 120.5946 118.0938 121.4142 118.7531 119.8314 120.5891 120.0373 119.3629 124.455 116.0115 119.531 121.3235 119.5392 119.1273 121.2711 119.4199 119.3061 115.8353 125.13 119.0344 120.8115 119.0765 120.1094 119.1361 120.7759 120.0837 119.1967 120.7465 120.0568 119.5115 119.5179 120.9682 111.3374 111.6292 105.5871 109.0891 109.5156 109.6158 111.4353 105.6901 111.3604 109.3647 109.5197 109.3787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 59.4667 -62.4732 179.6017 -59.9266 179.6333 61.9595 0.9804 -179.6 62.5258 -59.6551 -178.703 -178.8528 1.3427 -62.0075 179.2882 60.6071 52.7718 -66.4801 174.7289 -127.9884 112.7597 -6.0313 -52.9419 -174.8535 66.8804 127.7639 5.8523 -112.4138 -175.5448 4.1946 3.6493 -176.6113 -54.9039 67.1645 -172.7689 64.0519 -173.8798 -53.8132 -176.613 -54.5446 65.5219 55.5072 173.5728 -66.301 175.6551 -66.2793 53.8469 -64.0917 53.9739 174.1001 -110.9818 59.7549 69.269 -119.9943 -2.0463 -172.234 177.4007 7.213 42.4625 -135.2213 -136.9976 45.3187 38.6198 -141.0091 -141.9099 38.4612 -175.2007 4.3792 2.5423 -177.8778 175.5484 -3.2523 -2.173 179.0264 -178.6473 2.5132 0.9907 -177.8489 178.3926 -0.9897 -1.2481 179.3697 178.1994 -1.2011 -1.376 179.2235 0.4948 -178.9215 179.3035 -0.1129 0.2089 -179.974 179.6588 -0.524 -0.2369 -179.4881 178.6073 -0.6439 0.7458 -179.1833 -179.8712 0.1996 -179.3241 0.0863 0.8772 -179.7125 -179.7333 -0.2965 -0.4768 178.96 179.4827 0.0459 -0.5877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 761 A 734 A 734 1165 761 102 102 2657.5369533479 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614015735 0.000000 10.921223 0.000000 8.949352 4.862136 0.000000 10.235618 4.846237 4.870955 0.000000 10.185597 5.149070 6.756733 2.604451 0.000000 9.071504 2.828421 2.275350 4.734042 5.892092 0.000000 8.790150 2.437115 3.643922 5.304835 5.806603 1.462934 0.000000 10.518036 2.437463 2.767814 4.770539 6.141275 1.464163 2.446772 0.000000 9.571571 1.425899 4.606285 4.749816 4.789152 2.448566 1.529110 2.847276 0.000000 11.115580 1.425443 3.970172 4.160527 5.168063 2.443057 2.841206 1.527887 2.351443 0.000000 8.312688 4.126350 1.230256 4.766102 6.230330 1.365571 2.526463 2.451730 3.608933 3.552106 0.000000 6.043234 5.280230 3.395336 4.935895 5.656404 3.232276 3.367576 4.597812 4.168004 5.168924 2.542052 0.000000 6.817173 5.026887 2.351752 5.303543 6.419958 2.468727 2.966651 3.824160 4.122420 4.746508 1.499150 1.348338 0.000000 6.867277 4.693573 3.838883 3.705602 4.173604 3.339433 3.393047 4.474876 3.624826 4.609441 3.026143 1.485924 2.480290 0.000000 4.556414 6.593975 4.657445 6.115007 6.542619 4.617846 4.550149 6.030101 5.361850 6.611637 3.888597 1.487014 2.459150 2.544808 0.000000 8.038460 4.493525 3.436068 2.429432 3.625820 3.290318 3.776212 4.046787 3.799225 4.048767 2.975736 2.508529 3.033190 1.406927 3.725776 0.000000 6.820710 4.879909 5.149266 4.153328 3.698921 4.225476 3.827639 5.307282 3.671534 5.138181 4.224067 2.508207 3.633285 1.393218 3.057801 2.407375 0.000000 9.028218 4.452581 4.510802 1.358128 2.350703 4.104718 4.446863 4.524507 3.976291 4.050370 4.114825 3.790136 4.364353 2.437169 4.909795 1.387554 2.797267 0.000000 4.019273 7.179142 5.287889 7.394147 7.756390 5.136958 4.899772 6.594916 5.913686 7.322726 4.473557 2.518652 2.997981 3.754450 1.401989 4.975489 4.130777 6.179693 0.000000 4.019440 7.529338 5.598347 6.227217 6.480085 5.737469 5.711220 7.078370 6.300862 7.510041 4.971136 2.510253 3.645964 3.011150 1.402555 4.051933 3.269547 5.051452 2.405145 0.000000 8.998488 4.632254 5.681650 2.354435 1.356379 4.851650 4.774770 5.347958 4.000452 4.637779 5.068808 4.303935 5.115901 2.819980 5.201977 2.423749 2.426460 1.417747 6.417287 5.223113 0.000000 7.957249 4.845268 5.931112 3.630383 2.440277 4.894143 4.494703 5.689073 3.854553 5.145753 5.099657 3.790643 4.806626 2.423920 4.422085 2.777806 1.397437 2.422331 5.521472 4.442306 1.393057 0.000000 2.727524 8.503411 6.587285 8.540214 8.745575 6.527427 6.235662 7.985733 7.196837 8.696352 5.839245 3.800692 4.351542 4.916131 2.435144 6.156775 5.106662 7.307298 1.391426 2.786339 7.438954 6.444840 0.000000 2.728117 8.803713 6.838242 7.544523 7.629299 7.012267 6.896202 8.391282 7.521354 8.855535 6.229576 3.793982 4.822235 4.370701 2.434306 5.431501 4.435464 6.374496 2.785169 1.390615 6.430609 5.543315 2.422101 0.000000 1.758646 9.225531 7.253955 8.593455 8.678808 7.337577 7.107807 8.777426 7.902048 9.371467 6.583373 4.284602 5.093709 5.151793 2.797771 6.333740 5.221637 7.378281 2.399403 2.399974 7.433507 6.443724 1.391356 1.391967 0.000000 10.582680 5.279224 4.228852 1.425590 4.029392 4.675466 5.597827 4.545401 5.336903 4.259337 4.484558 5.142998 5.221417 4.223813 6.387068 2.817134 5.032519 2.387705 7.627702 6.582582 3.665987 4.809279 8.808957 7.913171 8.921326 0.000000 10.504860 5.822083 7.982151 4.025522 1.422226 6.888916 6.544476 7.191150 5.390203 6.125778 7.331057 6.520704 7.395167 5.062726 7.233036 4.810290 4.235234 3.662843 8.358285 7.095523 2.388016 2.838614 9.236456 8.105210 9.113484 5.449631 0.000000 9.312919 2.721028 4.194645 6.311558 6.791200 2.090614 1.097650 2.740399 2.154486 3.270728 3.172774 4.233553 3.651094 4.444726 5.289178 4.855244 4.830642 5.518659 5.391445 6.541560 5.818993 5.502196 6.677931 7.643296 7.690162 6.535624 7.458611 0.000000 7.738022 3.374112 3.878875 5.545990 5.865370 2.101694 1.087354 3.380960 2.165003 3.808867 2.653254 2.644365 2.491649 2.885874 3.625835 3.654241 3.226679 4.487642 3.896639 4.817969 4.702652 4.148683 5.201877 5.928806 6.076728 5.922025 6.526797 1.774210 0.000000 10.788416 3.382633 2.300535 4.635191 6.418076 2.084552 3.369219 1.088873 3.812888 2.176912 2.501950 4.848963 3.993944 4.763632 6.293812 4.101089 5.774327 4.606891 6.940207 7.263459 5.651605 6.154373 8.319417 8.591292 9.046015 4.091377 7.599573 3.726158 4.171805 0.000000 11.046932 2.727557 3.415863 5.844203 7.097211 2.097510 2.751048 1.096777 3.282815 2.157802 3.113273 5.320418 4.416895 5.364501 6.675017 5.082114 6.136359 5.586458 7.049768 7.829494 6.325987 6.569869 8.422640 9.088946 9.338564 5.606410 8.065409 2.589188 3.744123 1.775390 0.000000 9.201313 2.075850 4.588863 3.858886 3.751669 2.757831 2.163277 3.266253 1.096227 2.631863 3.638911 3.774005 4.013867 2.891993 4.969556 2.977253 2.829485 2.982401 5.742871 5.715694 2.905840 2.830874 6.995483 6.974021 7.523986 4.625836 4.420648 3.062278 2.468889 4.037005 3.967569 0.000000 9.688069 2.027261 5.600332 5.598038 5.185767 3.393583 2.165126 3.820283 1.091593 3.272280 4.532781 4.773092 4.845982 4.261813 5.773768 4.651178 3.994636 4.755462 6.181208 6.698017 4.492268 4.112528 7.369842 7.812957 8.099081 6.320155 5.513917 2.451448 2.542020 4.837556 4.065261 1.780058 0.000000 12.200499 2.026776 4.692065 4.712715 5.766964 3.391916 3.819750 2.166377 3.272264 1.091434 4.459111 6.234926 5.748643 5.664601 7.687767 4.996038 6.176208 4.854010 8.387472 8.578238 5.436865 6.068900 9.766155 9.931324 10.454480 4.698382 6.695806 4.060960 4.836876 2.563023 2.459932 3.604952 4.047056 0.000000 10.839385 2.074454 3.920549 3.069947 4.234224 2.746280 3.250841 2.165556 2.624747 1.099768 3.573356 4.879995 4.664324 4.082299 6.328607 3.289978 4.612867 3.075020 7.220663 7.057053 3.751936 4.466965 8.568965 8.430307 9.093266 3.267297 5.314969 3.950444 4.023565 2.481387 3.067949 2.425072 3.602335 1.781927 0.000000 6.523240 5.891163 2.722439 6.310288 7.487131 3.211112 3.698274 4.500017 5.015632 5.604499 2.169634 2.108972 1.084868 3.461411 2.661345 4.051561 4.553164 5.409461 2.769014 3.890944 6.172624 5.801467 4.010643 4.856562 4.892250 6.109520 8.447935 4.152273 3.185825 4.597499 4.920573 5.023894 5.670373 6.555824 5.623080 0.000000 8.308559 4.820847 2.630258 2.699548 4.489729 3.156955 4.024667 3.801794 4.306502 4.097622 2.526896 2.697144 2.818189 2.146654 3.968092 1.080123 3.381158 2.140808 5.156294 4.377068 3.405104 3.857800 6.364424 5.744986 6.598623 2.498960 5.763654 5.023968 4.007922 3.594136 4.838145 3.666887 5.268171 4.970284 3.401459 3.720209 0.000000 6.106237 5.434392 5.761695 5.236193 4.581163 4.742174 4.109258 5.948319 4.093983 5.871099 4.740131 2.725479 3.900972 2.150756 2.812701 3.395175 1.083352 3.880564 3.629109 3.036832 3.400476 2.147358 4.449523 3.980207 4.587031 6.095693 4.878862 4.979764 3.297057 6.503022 6.662443 3.441337 4.188471 6.926991 5.482112 4.661835 4.282603 0.000000 4.867181 6.753542 5.002076 7.621582 8.067192 4.667597 4.362378 6.108117 5.542045 6.944165 4.124119 2.729241 2.777641 4.045159 2.153711 5.212878 4.493696 6.440632 1.083804 3.390457 6.729620 5.875110 2.139806 3.868734 3.378620 7.798575 8.692967 4.671309 3.403253 6.521970 6.417155 5.571495 5.780316 7.975545 7.002075 2.402570 5.330136 4.029582 0.000000 4.868631 7.408398 5.560661 5.453126 5.726834 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C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8824,.5541,-.1668;-3.7034,-1.4313,-1.9759;-1.1379,-2.8298,1.9103;-3.1167,1.618,1.7448;-2.9155,3.3375,-.201;-1.6857,-2.4245,-.2606;-1.3751,-2.0714,-1.6459;-3.086,-2.7997,-.0556;-2.3528,-1.0049,-2.1408;-3.9932,-1.7006,-.6065;-.8121,-2.4429,.7889;.9946,-.7157,.3257;.597,-1.981,.5686;.0267,.4049,.2023;2.4408,-.3998,.1841;-1.0564,.507,1.0946;.1392,1.3454,-.8193;-2.0289,1.4849,.9426;3.3159,-1.2729,-.4775;2.9687,.784,.7198;-1.9205,2.4194,-.1181;-.8291,2.3401,-.9801;4.6741,-.9909,-.5859;4.3246,1.0778,.6245;5.1685,.1845,-.0294;-3.2657,.7069,2.831;-2.8759,4.2869,-1.2592;-1.4781,-2.9697,-2.2682;-.3509,-1.7139,-1.7202;-3.2508,-2.9565,1.0093;-3.2874,-3.7396,-.5837;-2.1854,-.0661,-1.6;-2.2114,-.8279,-3.2086;-5.0385,-2.012,-.5659;-3.8731,-.7827,-.0128;1.336,-2.7473,.777;-1.1275,-.1996,1.9084;.9724,1.2986,-1.5101;2.927,-2.1773,-.9307;2.3099,1.479,1.2264;-.7267,3.0468,-1.7921;5.3404,-1.6673,-1.1059;4.7251,1.9878,1.0524;-2.4422,.8021,3.5469;-3.3199,-.3304,2.4834;-4.2017,.9795,3.3152;-1.9837,4.9201,-1.1961;-3.765,4.9028,-1.1355;-2.9075,3.7952,-2.238; 0.2619154 0.1044335 0.0885378 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. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.23D-06 NBF= 734 NBsUse= 728 1.00D-06 EigRej= 9.60D-07 NBFU= 728 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= 750 750 750 750 750 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.68764132720 -1629.68764132719 0.000000000005 -1629.68764133 2 1.623742264668e+03 -9.134422255531e+03 3.223516797761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15177 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.45% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 6.39D-14 1.00D-09 XBig12= 3.77D+02 8.79D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 6.39D-14 1.00D-09 XBig12= 8.52D+01 2.09D+00. 147 vectors produced by pass 2 Test12= 6.39D-14 1.00D-09 XBig12= 1.09D+00 1.08D-01. 147 vectors produced by pass 3 Test12= 6.39D-14 1.00D-09 XBig12= 6.39D-03 8.74D-03. 147 vectors produced by pass 4 Test12= 6.39D-14 1.00D-09 XBig12= 1.70D-05 3.36D-04. 136 vectors produced by pass 5 Test12= 6.39D-14 1.00D-09 XBig12= 2.44D-08 1.07D-05. 51 vectors produced by pass 6 Test12= 6.39D-14 1.00D-09 XBig12= 3.38D-11 4.59D-07. 3 vectors produced by pass 7 Test12= 6.39D-14 1.00D-09 XBig12= 4.43D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 925 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.770 0.108 277.886 -14.742 -9.243 225.209 497.770 -4.345 444.483 -37.910 -17.523 378.650 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73605.800S 2023-01-18T22:17:51.000 -101.55945 -19.16688 -19.16310 -19.13291 -19.09039 -14.35209 -10.27993 -10.24886 -10.24800 -10.24598 -10.23563 -10.22960 -10.22536 -10.22390 -10.21650 -10.20930 -10.20804 -10.20347 -10.19790 -10.19716 -10.19662 -10.19493 -10.19489 -10.18831 -10.18826 -10.18565 -10.18363 -9.47400 -7.23856 -7.22887 -7.22851 -1.09145 -1.07114 -1.05157 -1.04035 -0.94379 -0.90508 -0.87959 -0.85553 -0.81904 -0.78914 -0.77722 -0.77189 -0.76294 -0.74995 -0.72651 -0.71814 -0.70778 -0.67309 -0.64902 -0.63612 -0.61927 -0.61540 -0.61358 -0.58203 -0.56054 -0.55391 -0.53458 -0.52458 -0.51417 -0.50324 -0.49162 -0.49027 -0.48770 -0.48607 -0.48176 -0.47761 -0.47334 -0.46910 -0.46443 -0.45580 -0.45236 -0.44661 -0.44313 -0.43571 -0.42365 -0.41848 -0.41108 -0.40858 -0.40318 -0.40212 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0.79294 0.79389 0.79931 0.80057 0.80889 0.81938 0.82766 0.83568 0.84049 0.84288 0.85247 0.85359 0.86371 0.86391 0.86975 0.87423 0.87746 0.88353 0.89246 0.89584 0.90349 0.91258 0.91782 0.92920 0.92941 0.93467 0.94398 0.95665 0.96332 0.96817 0.97064 0.97685 0.98203 0.99355 1.00065 1.01324 1.01485 1.01745 1.02815 1.03554 1.03763 1.04918 1.05320 1.05935 1.06334 1.06441 1.08018 1.08436 1.08463 1.09172 1.09683 1.10874 1.11803 1.12185 1.12882 1.13686 1.14037 1.15033 1.16271 1.16704 1.17755 1.19104 1.19519 1.20104 1.21018 1.22590 1.23784 1.25465 1.26032 1.26529 1.26589 1.28467 1.28936 1.29275 1.30163 1.30613 1.31155 1.31667 1.33081 1.33293 1.34527 1.36162 1.37276 1.38230 1.39950 1.40185 1.40959 1.41796 1.42703 1.45253 1.46055 1.46834 1.47478 1.47966 1.48618 1.49310 1.50059 1.50713 1.50909 1.51499 1.52643 1.53410 1.53600 1.54373 1.55296 1.55645 1.56470 1.56564 1.57395 1.57997 1.58279 1.59040 1.59134 1.60623 1.60972 1.61719 1.61938 1.62465 1.63144 1.63962 1.64270 1.65335 1.66139 1.66714 1.67295 1.67730 1.68337 1.68807 1.69418 1.69929 1.70405 1.70534 1.70707 1.71249 1.72271 1.72939 1.73584 1.75127 1.75646 1.76188 1.76497 1.77057 1.77289 1.77929 1.78177 1.78934 1.80031 1.81215 1.81657 1.82487 1.84331 1.85218 1.86037 1.87437 1.88351 1.89320 1.89850 1.90034 1.90958 1.91585 1.91991 1.92750 1.93367 1.93733 1.94101 1.95409 1.95778 1.96444 1.96723 1.98063 1.98359 1.98975 2.00030 2.01210 2.03087 2.03373 2.04632 2.05311 2.06678 2.06819 2.07778 2.08823 2.09330 2.10168 2.10399 2.11213 2.11865 2.14142 2.14292 2.15616 2.16637 2.17794 2.20156 2.20631 2.21217 2.22270 2.22534 2.22884 2.24010 2.25581 2.26355 2.27066 2.27164 2.28600 2.30179 2.31406 2.32000 2.33193 2.34060 2.35523 2.39329 2.40164 2.41522 2.41981 2.43215 2.43754 2.44413 2.45583 2.45916 2.46669 2.46819 2.48361 2.50693 2.52484 2.52685 2.53262 2.53520 2.54153 2.55027 2.55390 2.55851 2.57192 2.57845 2.59309 2.60116 2.62087 2.62346 2.62798 2.65031 2.66132 2.67617 2.68119 2.68856 2.69736 2.71017 2.71473 2.72305 2.73086 2.74325 2.74956 2.75781 2.76586 2.77640 2.77916 2.79172 2.80256 2.80960 2.81360 2.82231 2.82598 2.83277 2.84069 2.84481 2.85375 2.86211 2.86897 2.87284 2.89207 2.90172 2.90364 2.91346 2.92409 2.92668 2.93329 2.94022 2.94843 2.95781 2.96055 2.98299 2.98636 3.00305 3.02196 3.03824 3.04320 3.05207 3.05525 3.07036 3.08160 3.10524 3.11053 3.12151 3.12881 3.14652 3.16553 3.17144 3.18083 3.18936 3.19824 3.20219 3.21076 3.21533 3.23096 3.24366 3.26735 3.29138 3.32650 3.33791 3.36069 3.36610 3.37388 3.38663 3.41583 3.42671 3.44972 3.47436 3.50303 3.52091 3.53358 3.57009 3.58924 3.61438 3.64087 3.65559 3.69612 3.73540 3.75738 3.76622 3.77532 3.78234 3.79790 3.82342 3.83235 3.83984 3.84969 3.85523 3.87738 3.97854 3.99524 4.00812 4.03685 4.07545 4.08716 4.11018 4.11986 4.14717 4.14998 4.15310 4.16466 4.20244 4.23648 4.27801 4.31999 4.42949 4.45267 4.83094 4.85682 4.85876 4.99955 5.02526 5.08501 5.13147 5.16405 5.28049 5.36170 5.41280 5.51026 5.65962 5.72060 5.81587 5.88190 9.77721 23.54771 23.69801 23.80705 23.83482 23.89625 23.90879 23.91266 23.91673 23.92301 23.93068 23.93891 23.94386 23.95471 23.97332 24.02142 24.04567 24.08876 24.09956 24.16083 24.16822 24.23191 25.83082 26.11984 26.57135 35.56631 49.93438 49.94919 50.01517 50.05456 215.76814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C 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 0.397795 -0.140612 -0.251097 -0.120601 -0.141361 0.203075 -0.207767 -0.023498 -0.315409 -0.316500 -0.664956 1.388394 -0.333168 0.932616 0.789786 0.031238 -0.998218 -0.995912 -0.651604 -0.543622 -0.290200 0.025008 -0.711066 -0.730632 0.681798 -0.231444 -0.224429 0.158738 0.175264 0.186988 0.156369 0.162001 0.158890 0.161507 0.145934 0.162211 0.186318 0.131670 0.133274 0.141680 0.125013 0.147924 0.147133 0.157341 0.162620 0.166153 0.152298 0.166217 0.156841 -0.00000 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 18 19 20 21 22 23 24 25 26 27 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C 0.397795 -0.140612 -0.251097 -0.120601 -0.141361 0.203075 0.126235 0.319860 0.005482 -0.009059 -0.664956 1.388394 -0.170957 0.932616 0.789786 0.217556 -0.866548 -0.995912 -0.518330 -0.401943 -0.290200 0.150022 -0.563142 -0.583499 0.681798 0.254669 0.250928 -0.00000 -3.75736203e-01 7.22554039e-01 -9.61088744e-01 3.70769682e+02 1.08376149e-01 2.77885608e+02 -1.47420012e+01 -9.24298215e+00 2.25209309e+02 -0.0012 0.0006 0.0010 1.6437 2.4127 3.9551 28.7771 34.9010 42.4529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7760 34.9004 42.4505 44.7256 52.0322 56.5270 83.1911 84.0602 92.0557 111.7788 129.0469 138.4481 158.5037 178.4981 198.8364 211.4587 213.7497 225.3477 258.4023 280.5781 285.7141 305.4384 316.7750 334.0271 337.3206 370.5567 383.5772 394.6998 422.5514 431.2417 446.5955 470.8069 479.4051 481.6853 497.0068 520.0435 553.9959 582.3706 595.5648 618.6171 621.7014 644.0417 661.3497 692.0692 715.2337 727.0386 747.3999 761.0888 777.7201 780.2797 824.9091 838.5326 844.3590 854.8123 859.0553 875.5984 881.6551 915.3500 926.4098 941.6557 968.8234 972.1485 985.7638 1003.0966 1026.3989 1032.0778 1047.6673 1059.9357 1077.9878 1087.9570 1103.1707 1121.0958 1138.6494 1143.6224 1166.3616 1168.9317 1171.5724 1174.7992 1204.4069 1209.6559 1215.4760 1216.6256 1244.3772 1260.0244 1265.0655 1269.9238 1290.8322 1297.7552 1306.5676 1321.0721 1328.4602 1329.8916 1356.0531 1357.4683 1364.7913 1391.6504 1392.4880 1419.7019 1429.5673 1446.5372 1459.6065 1477.7266 1484.8069 1486.5178 1489.7599 1496.6354 1497.2551 1497.7758 1503.2530 1504.3052 1504.7497 1520.4441 1550.3195 1598.4463 1607.3985 1630.0019 1636.7785 1647.1111 1675.0184 2984.2091 2998.4777 3000.3565 3005.7083 3014.6378 3033.6305 3058.3431 3066.5583 3091.7115 3096.0864 3126.3261 3133.7006 3135.3845 3140.0339 3164.4878 3175.8978 3179.0025 3182.2000 3198.8501 3200.6114 3206.3975 3217.0752 6.9490 5.0612 4.9793 6.4625 3.6675 3.7547 5.0256 5.2431 4.3809 3.8356 5.6417 4.7353 4.1035 4.3025 5.7887 3.4217 2.2133 4.5700 1.2829 2.6688 1.9106 3.3513 3.4226 3.4897 3.9981 5.1630 5.0919 4.3930 2.9892 1.9133 6.7773 4.7797 3.1416 3.2610 4.2388 5.4018 3.7676 4.0166 3.5286 3.2849 4.7157 6.8139 4.0484 3.3440 4.7922 3.9143 3.7343 3.8643 4.5086 4.8375 1.5791 1.2527 1.8214 3.1056 1.6466 1.8832 3.9926 1.5078 2.4585 1.3441 2.1565 1.8419 1.3547 3.6901 2.3962 3.6109 6.5263 5.6277 2.6199 1.8424 3.0416 5.8329 2.1373 1.4079 2.0208 1.3873 1.2781 1.4851 1.5881 1.3441 2.5376 1.1926 1.1406 2.5266 1.9088 2.1906 3.5776 1.6153 7.9704 1.4015 1.2322 1.2872 1.3247 4.7815 2.1322 1.2435 1.3802 1.3222 2.6936 2.7108 2.8043 1.1909 1.1510 1.2217 1.0838 1.0732 1.0447 1.1409 1.0932 1.0620 1.0785 2.2844 2.7960 6.6794 6.7458 5.5217 5.5573 9.1754 9.8471 1.0699 1.0349 1.0726 1.0342 1.0700 1.0604 1.1063 1.1062 1.0956 1.1040 1.0933 1.0992 1.1005 1.0907 1.0883 1.0885 1.0892 1.0886 1.0941 1.0951 1.0919 1.0904 0.0034 0.0036 0.0053 0.0076 0.0059 0.0071 0.0205 0.0218 0.0219 0.0282 0.0554 0.0535 0.0607 0.0808 0.1348 0.0901 0.0596 0.1367 0.0505 0.1238 0.0919 0.1842 0.2024 0.2294 0.2680 0.4177 0.4414 0.4032 0.3145 0.2096 0.7964 0.6242 0.4254 0.4458 0.6169 0.8607 0.6813 0.8026 0.7374 0.7407 1.0739 1.6652 1.0433 0.9437 1.4444 1.2191 1.2290 1.3188 1.6067 1.7353 0.6331 0.5190 0.7651 1.3370 0.7160 0.8507 1.8285 0.7443 1.2432 0.7022 1.1926 1.0256 0.7756 2.1876 1.4874 2.2661 4.2205 3.7251 1.7937 1.2848 2.1809 4.3194 1.6327 1.0849 1.6197 1.1168 1.0336 1.2077 1.3573 1.1588 2.2088 1.0400 1.0406 2.3635 1.7999 2.0815 3.5122 1.6028 8.0167 1.4411 1.2812 1.3413 1.4353 5.1913 2.3399 1.4189 1.5768 1.5702 3.2434 3.3420 3.5201 1.5323 1.4951 1.5905 1.4171 1.4163 1.3798 1.5079 1.4555 1.4160 1.4388 3.1115 3.9594 10.0550 10.2691 8.6437 8.7719 14.6663 16.2778 5.6139 5.4823 5.6892 5.5048 5.7293 5.7498 6.0967 6.1292 6.1704 6.2350 6.2957 6.3598 6.3739 6.3359 6.4211 6.4688 6.4852 6.4949 6.5962 6.6095 6.6141 6.6488 0.1964 0.1957 0.3611 0.0955 0.1422 0.2393 1.9379 13.2885 3.1137 0.2297 0.6960 0.7791 0.8154 3.3193 0.5415 1.9859 0.2420 4.3284 0.1017 0.6269 0.8879 15.0044 1.8994 5.7430 2.0514 0.5358 2.8064 2.7581 0.2092 0.2284 18.1699 4.2208 1.1110 1.8638 15.9942 5.4151 1.7844 15.3889 12.7835 8.3773 6.5490 0.4816 10.7438 6.4601 2.4319 4.0561 2.4949 0.2988 14.2682 31.1830 29.2141 0.4750 45.1359 2.2410 0.3333 39.6274 25.5564 32.9104 4.3614 0.7691 15.8340 7.4558 0.6337 17.4551 10.7019 43.6914 79.5064 16.6195 20.8134 10.4571 72.4867 67.7761 7.7962 4.5072 59.0996 11.0717 1.5353 44.5813 25.2157 2.1591 1.3734 2.4998 9.2654 111.2871 92.4692 89.3975 258.1670 71.4300 40.9071 3.2202 20.4378 2.6154 2.8630 39.4430 75.7919 8.9322 7.1450 2.3254 10.9706 54.4901 192.8213 17.8692 1.8088 5.6877 1.4423 18.7425 15.1579 16.0715 9.4104 35.2308 49.7356 67.5728 211.3446 4.7755 35.1589 19.2920 72.9660 65.8268 317.8752 27.4436 64.6830 38.4204 32.9503 66.9906 23.8691 32.8370 29.7719 41.9802 29.2817 4.6040 19.3032 23.2706 7.1462 4.5512 3.5780 7.0544 2.4807 3.9318 1.0223 6.4492 2.2130 0.03 0.01 0.22 -0.16 0.00 0.12 0.11 -0.06 -0.08 0.11 0.04 0.05 0.01 0.00 0.01 -0.04 -0.01 -0.03 -0.13 0.02 -0.04 -0.02 -0.03 0.05 -0.18 0.02 0.04 -0.07 -0.03 0.14 0.03 -0.03 -0.09 0.01 -0.02 -0.14 0.02 -0.02 -0.15 0.00 -0.02 -0.12 0.01 0.01 -0.11 0.05 -0.00 -0.06 -0.05 -0.04 -0.14 0.05 0.01 -0.02 0.06 0.01 -0.04 -0.04 0.02 -0.09 0.00 -0.01 -0.04 -0.05 -0.03 -0.10 0.06 0.01 0.05 -0.03 0.03 -0.00 0.02 0.02 0.08 0.17 0.07 0.08 -0.05 -0.02 -0.01 -0.16 0.04 -0.06 -0.14 0.04 -0.10 0.05 -0.06 0.06 -0.04 -0.02 0.04 -0.15 0.01 0.05 -0.25 0.04 0.03 -0.06 -0.04 0.20 -0.04 -0.04 0.15 0.03 -0.01 -0.16 0.09 0.01 -0.06 -0.08 -0.05 -0.18 0.09 -0.00 -0.05 -0.07 0.02 -0.14 -0.09 -0.04 -0.12 0.10 0.01 0.11 -0.06 0.03 0.02 0.23 0.08 0.02 0.13 0.06 0.11 0.21 0.10 0.14 -0.04 -0.02 -0.08 -0.03 -0.01 0.03 -0.11 -0.04 -0.00 -0.06 0.11 -0.03 -0.03 -0.10 0.02 -0.01 -0.07 0.00 0.02 0.08 -0.03 0.14 0.13 0.02 -0.01 -0.09 -0.00 -0.01 -0.06 0.00 0.00 -0.13 -0.01 -0.04 -0.07 0.03 -0.03 -0.14 0.01 -0.01 -0.07 0.00 -0.03 -0.05 -0.00 -0.02 -0.05 0.01 -0.02 -0.05 -0.03 -0.03 -0.03 0.02 -0.03 -0.02 -0.04 0.02 -0.05 -0.02 0.02 0.03 -0.03 -0.01 0.00 0.00 -0.05 -0.03 0.03 0.08 0.05 -0.01 0.07 0.00 -0.01 -0.02 0.04 -0.01 -0.06 0.01 0.03 -0.05 0.05 -0.00 -0.03 0.08 -0.04 0.25 0.21 0.10 0.00 -0.05 -0.01 -0.02 -0.03 0.01 0.01 -0.15 -0.01 0.03 -0.12 -0.03 -0.06 -0.07 0.05 -0.04 -0.04 0.03 -0.02 -0.17 0.00 -0.05 -0.15 0.03 -0.01 -0.04 0.02 -0.07 -0.02 -0.05 0.02 -0.07 -0.01 0.00 -0.00 -0.01 -0.07 -0.05 0.05 0.11 0.01 -0.00 -0.01 0.06 -0.03 -0.08 0.02 0.04 -0.02 0.02 -0.04 -0.09 0.08 -0.06 -0.01 0.12 -0.04 0.32 0.11 0.17 0.31 0.29 0.14 0.22 0.30 0.06 -0.04 0.06 -0.03 0.07 -0.01 -0.14 -0.10 0.03 -0.01 0.11 0.09 0.15 0.02 0.00 0.06 -0.01 -0.01 -0.04 0.04 -0.05 -0.04 -0.03 0.02 -0.08 0.08 -0.04 -0.10 0.01 0.03 -0.14 -0.05 -0.00 -0.01 -0.02 -0.04 0.01 -0.03 -0.04 0.02 -0.01 -0.04 -0.00 -0.02 -0.04 0.02 0.03 0.01 0.05 -0.05 -0.08 -0.04 0.05 0.03 0.08 0.02 -0.08 0.13 -0.05 0.03 -0.08 0.01 -0.02 0.03 -0.04 -0.07 -0.02 0.01 -0.06 0.12 -0.06 0.06 -0.09 -0.03 0.02 0.00 0.15 0.12 0.18 -0.03 -0.05 0.01 0.04 -0.06 -0.02 0.05 -0.07 -0.01 -0.07 0.05 -0.08 -0.03 0.01 -0.07 0.08 -0.03 -0.11 0.12 -0.07 -0.09 0.01 0.05 -0.17 0.02 0.04 -0.16 -0.05 -0.05 0.05 0.06 0.03 0.07 -0.08 -0.12 -0.08 0.05 -0.13 0.21 -0.08 0.06 -0.16 -0.07 -0.10 -0.06 0.04 -0.09 0.20 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Gaussian 16 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 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oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/gas/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dimethomorph_Z CONF1 gas 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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5.516479 2.270392 6.084944 7.354667 6.045590 6.034103 9.469513 8.493782 1.784381 0.000000 11.625895 5.835740 5.086340 2.012723 4.424713 5.541065 6.473742 5.185424 6.092926 4.754557 5.439098 6.229935 6.271769 5.281924 7.471846 3.879087 6.005967 3.256619 8.716099 7.628129 4.366282 5.628077 9.893443 8.941290 9.980901 1.088498 5.798413 7.361218 6.887565 4.659737 6.189226 5.414550 7.056044 4.971151 3.780024 7.141264 3.580497 7.082168 8.877514 6.856642 6.514120 10.844455 9.264133 1.783546 1.784657 0.000000 9.936176 6.626098 8.391993 4.564630 2.088746 7.409866 7.032253 7.880975 6.011109 6.944001 7.715268 6.553456 7.576132 5.136478 7.055650 5.057857 4.174512 4.046731 8.182520 6.730761 2.723848 2.834765 8.923995 7.607338 8.656802 5.967572 1.095882 7.978289 6.852043 8.277018 8.778621 5.006575 6.094317 7.601469 6.123021 8.584996 6.048275 4.685317 8.634625 6.012047 2.333278 9.851059 7.659093 6.297858 6.549135 6.387421 0.000000 11.541935 6.389927 8.716202 4.416570 2.011254 7.666710 7.389953 7.807389 6.156776 6.628516 8.147513 7.507123 8.325692 6.033038 8.268710 5.624325 5.291312 4.360536 9.418633 8.108582 3.256468 3.900170 10.308079 9.119748 10.163344 5.795555 1.088591 8.275835 7.468577 8.162894 8.673165 5.234611 6.289073 7.054130 5.796288 9.391635 6.500496 5.964412 9.744333 7.362494 3.620394 11.228345 9.239393 6.363172 6.378145 5.949092 1.782446 0.000000 10.518411 5.293226 8.014434 4.543848 2.087847 6.639847 6.092248 6.948878 4.832995 5.834767 7.243374 6.492131 7.315914 5.104783 7.215942 5.034407 4.158940 4.028084 8.216777 7.235042 2.713135 2.831894 9.116875 8.239038 9.117990 5.946535 1.095893 6.914329 6.095499 7.499852 7.723606 3.979730 4.774867 6.407827 5.180821 8.360782 6.026599 4.670875 8.451080 6.677524 2.348424 9.957364 8.505950 6.529933 6.283495 6.359338 1.790112 1.782610 0.000000 C21H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8824,.5541,-.1668;-3.7034,-1.4313,-1.9759;-1.1379,-2.8298,1.9103;-3.1167,1.618,1.7448;-2.9155,3.3375,-.201;-1.6857,-2.4245,-.2606;-1.3751,-2.0714,-1.6459;-3.086,-2.7997,-.0556;-2.3528,-1.0049,-2.1408;-3.9932,-1.7006,-.6065;-.8121,-2.4429,.7889;.9946,-.7157,.3257;.597,-1.981,.5686;.0267,.4049,.2023;2.4408,-.3998,.1841;-1.0564,.507,1.0946;.1392,1.3454,-.8193;-2.0289,1.4849,.9426;3.3159,-1.2729,-.4775;2.9687,.784,.7198;-1.9205,2.4194,-.1181;-.8291,2.3401,-.9801;4.6741,-.9909,-.5859;4.3246,1.0778,.6245;5.1685,.1845,-.0294;-3.2657,.7069,2.831;-2.8759,4.2869,-1.2592;-1.4781,-2.9697,-2.2682;-.3509,-1.7139,-1.7202;-3.2508,-2.9565,1.0093;-3.2874,-3.7396,-.5837;-2.1854,-.0661,-1.6;-2.2114,-.8279,-3.2086;-5.0385,-2.012,-.5659;-3.8731,-.7827,-.0128;1.336,-2.7473,.777;-1.1275,-.1996,1.9084;.9724,1.2986,-1.5101;2.927,-2.1773,-.9307;2.3099,1.479,1.2264;-.7267,3.0468,-1.7921;5.3404,-1.6673,-1.1059;4.7251,1.9878,1.0524;-2.4422,.8021,3.5469;-3.3199,-.3304,2.4834;-4.2017,.9795,3.3152;-1.9837,4.9201,-1.1961;-3.765,4.9028,-1.1355;-2.9075,3.7952,-2.238; 0.2619154 0.1044335 0.0885378 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. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.23D-06 NBF= 734 NBsUse= 728 1.00D-06 EigRej= 9.60D-07 NBFU= 728 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= 750 750 750 750 750 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.68764132720 -1629.68764133 1 1.623742264754e+03 -9.134422255272e+03 3.223516797416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT540S 2023-01-18T22:20:43.000 -101.55945 -19.16688 -19.16310 -19.13291 -19.09039 -14.35209 -10.27993 -10.24886 -10.24800 -10.24598 -10.23563 -10.22960 -10.22536 -10.22390 -10.21650 -10.20930 -10.20804 -10.20347 -10.19790 -10.19716 -10.19662 -10.19493 -10.19489 -10.18831 -10.18826 -10.18565 -10.18363 -9.47400 -7.23856 -7.22887 -7.22851 -1.09145 -1.07114 -1.05157 -1.04035 -0.94379 -0.90508 -0.87959 -0.85553 -0.81904 -0.78914 -0.77722 -0.77189 -0.76294 -0.74995 -0.72651 -0.71814 -0.70778 -0.67309 -0.64902 -0.63612 -0.61927 -0.61540 -0.61358 -0.58203 -0.56054 -0.55391 -0.53458 -0.52458 -0.51417 -0.50324 -0.49162 -0.49027 -0.48770 -0.48607 -0.48176 -0.47761 -0.47334 -0.46910 -0.46443 -0.45580 -0.45236 -0.44661 -0.44313 -0.43571 -0.42365 -0.41848 -0.41108 -0.40858 -0.40318 -0.40212 -0.39046 -0.38279 -0.37803 -0.37462 -0.36894 -0.36440 -0.35242 -0.34676 -0.34279 -0.33991 -0.33784 -0.32540 -0.32238 -0.30080 -0.28445 -0.27871 -0.26494 -0.25965 -0.24685 -0.24156 -0.21884 -0.06225 -0.03792 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0.33675 0.34116 0.34275 0.34561 0.34873 0.35380 0.35593 0.35711 0.36446 0.37097 0.37560 0.37803 0.38538 0.38801 0.38905 0.39347 0.39604 0.40646 0.41557 0.41939 0.42175 0.43253 0.43444 0.43729 0.44296 0.45156 0.45348 0.45728 0.46020 0.46263 0.46450 0.47358 0.47782 0.48600 0.49324 0.49854 0.50644 0.50769 0.51192 0.51637 0.52235 0.52450 0.52975 0.53781 0.54457 0.55121 0.55528 0.56313 0.56416 0.56880 0.57286 0.57750 0.58518 0.58721 0.59248 0.59331 0.60515 0.60747 0.61031 0.61456 0.61981 0.62803 0.63619 0.63829 0.64036 0.64691 0.64930 0.65186 0.65386 0.65757 0.66591 0.66713 0.67037 0.67372 0.67508 0.68260 0.68399 0.69069 0.69221 0.69494 0.69754 0.71042 0.71360 0.71606 0.71746 0.72046 0.72324 0.72596 0.73138 0.73357 0.74087 0.74502 0.74641 0.75424 0.76082 0.76310 0.76452 0.77535 0.78202 0.79294 0.79389 0.79931 0.80057 0.80889 0.81938 0.82766 0.83568 0.84049 0.84288 0.85247 0.85359 0.86371 0.86391 0.86975 0.87423 0.87746 0.88353 0.89246 0.89584 0.90349 0.91258 0.91782 0.92920 0.92941 0.93467 0.94398 0.95665 0.96332 0.96817 0.97064 0.97685 0.98203 0.99355 1.00065 1.01324 1.01485 1.01745 1.02815 1.03554 1.03763 1.04918 1.05320 1.05935 1.06334 1.06441 1.08018 1.08436 1.08463 1.09172 1.09683 1.10874 1.11803 1.12185 1.12882 1.13686 1.14037 1.15033 1.16271 1.16704 1.17755 1.19104 1.19519 1.20104 1.21018 1.22590 1.23784 1.25465 1.26032 1.26529 1.26589 1.28467 1.28936 1.29275 1.30163 1.30613 1.31155 1.31667 1.33081 1.33293 1.34527 1.36162 1.37276 1.38230 1.39950 1.40185 1.40959 1.41796 1.42703 1.45253 1.46055 1.46834 1.47478 1.47966 1.48618 1.49310 1.50059 1.50713 1.50909 1.51499 1.52643 1.53410 1.53600 1.54373 1.55296 1.55645 1.56470 1.56564 1.57395 1.57997 1.58279 1.59040 1.59134 1.60623 1.60972 1.61719 1.61938 1.62465 1.63144 1.63962 1.64270 1.65335 1.66139 1.66714 1.67295 1.67730 1.68337 1.68807 1.69418 1.69929 1.70405 1.70534 1.70707 1.71249 1.72271 1.72939 1.73584 1.75127 1.75646 1.76188 1.76497 1.77057 1.77289 1.77929 1.78177 1.78934 1.80031 1.81215 1.81657 1.82487 1.84331 1.85218 1.86037 1.87437 1.88351 1.89320 1.89850 1.90034 1.90958 1.91585 1.91991 1.92750 1.93367 1.93733 1.94101 1.95409 1.95778 1.96444 1.96723 1.98063 1.98359 1.98975 2.00030 2.01210 2.03087 2.03373 2.04632 2.05311 2.06678 2.06819 2.07778 2.08823 2.09330 2.10168 2.10399 2.11213 2.11865 2.14142 2.14292 2.15616 2.16637 2.17794 2.20156 2.20631 2.21217 2.22270 2.22534 2.22884 2.24010 2.25581 2.26355 2.27066 2.27164 2.28600 2.30179 2.31406 2.32000 2.33193 2.34060 2.35523 2.39329 2.40164 2.41522 2.41981 2.43215 2.43754 2.44413 2.45583 2.45916 2.46669 2.46819 2.48361 2.50693 2.52484 2.52685 2.53262 2.53520 2.54153 2.55027 2.55390 2.55851 2.57192 2.57845 2.59309 2.60116 2.62087 2.62346 2.62798 2.65031 2.66132 2.67617 2.68119 2.68856 2.69736 2.71017 2.71473 2.72305 2.73086 2.74325 2.74956 2.75781 2.76586 2.77640 2.77916 2.79172 2.80256 2.80960 2.81360 2.82231 2.82598 2.83277 2.84069 2.84481 2.85375 2.86211 2.86897 2.87284 2.89207 2.90172 2.90364 2.91346 2.92409 2.92668 2.93329 2.94022 2.94843 2.95781 2.96055 2.98299 2.98636 3.00305 3.02196 3.03824 3.04320 3.05207 3.05525 3.07036 3.08160 3.10524 3.11053 3.12151 3.12881 3.14652 3.16553 3.17144 3.18083 3.18936 3.19824 3.20219 3.21076 3.21533 3.23096 3.24366 3.26735 3.29138 3.32650 3.33791 3.36069 3.36610 3.37388 3.38663 3.41583 3.42671 3.44972 3.47436 3.50303 3.52091 3.53358 3.57009 3.58924 3.61438 3.64087 3.65559 3.69612 3.73540 3.75738 3.76622 3.77532 3.78234 3.79790 3.82342 3.83235 3.83984 3.84969 3.85523 3.87738 3.97854 3.99524 4.00812 4.03685 4.07545 4.08716 4.11018 4.11986 4.14717 4.14998 4.15310 4.16466 4.20244 4.23648 4.27801 4.31999 4.42949 4.45267 4.83094 4.85682 4.85876 4.99955 5.02526 5.08501 5.13147 5.16405 5.28049 5.36170 5.41280 5.51026 5.65962 5.72060 5.81587 5.88190 9.77721 23.54771 23.69801 23.80705 23.83482 23.89625 23.90879 23.91266 23.91673 23.92301 23.93068 23.93891 23.94386 23.95471 23.97332 24.02142 24.04567 24.08876 24.09956 24.16083 24.16822 24.23191 25.83082 26.11984 26.57135 35.56631 49.93438 49.94919 50.01517 50.05456 215.76814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C 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 0.397795 -0.140612 -0.251097 -0.120601 -0.141361 0.203075 -0.207767 -0.023498 -0.315409 -0.316500 -0.664956 1.388394 -0.333168 0.932616 0.789786 0.031238 -0.998218 -0.995912 -0.651604 -0.543622 -0.290200 0.025008 -0.711066 -0.730632 0.681798 -0.231444 -0.224429 0.158738 0.175264 0.186988 0.156369 0.162001 0.158890 0.161507 0.145934 0.162211 0.186318 0.131670 0.133274 0.141680 0.125013 0.147924 0.147133 0.157341 0.162620 0.166153 0.152298 0.166217 0.156841 -0.00000 -0.9550 1.8365 -2.4428 3.2019 -179.6437 -160.0517 -167.1489 -4.0956 -4.5968 3.4454 -10.6956 8.8964 1.7992 -4.0956 -4.5968 3.4454 -130.3443 60.7642 3.6249 -13.8151 -21.5844 34.0845 -15.3202 38.0204 -60.7295 31.7856 -11474.8663 -3580.3554 -1558.0047 -29.1697 -204.1678 -146.4211 -25.9462 -92.9905 48.7868 -2297.9259 -2093.9024 -940.2930 -33.5317 110.3917 -77.9844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA APULGAR 2023-01-18T00:00:00.000 0 Wavefunction dimethomorph_Z CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.6876413 RMSD=6.498e-09 Dipole=0.3537881,0.6998553,0.9858954 Quadrupole=-7.9095954,6.8104618,1.0991336,3.0271423,-3.4485653,-2.4014413 PG=C01 [X(C21H22Cl1N1O4)] 0 -6.8183191462 0.4746549881 0.0803749673 0 3.7590864424 -1.4539942747 1.9966003512 0 1.266800523 -2.7717508525 -1.96476263 0 3.1967804527 1.6893655612 -1.648823063 0 2.9486097893 3.3532637503 0.3393964682 0 1.777694427 -2.4201657896 0.224436235 0 1.4427548435 -2.1079422887 1.6138637528 0 3.1847703122 -2.7757037175 0.0307750598 0 2.4018111465 -1.0456431198 2.1522952827 0 4.0722127877 -1.6830879279 0.6249753272 0 0.9202333016 -2.4187019623 -0.8383626022 0 -0.9110239129 -0.7227775781 -0.3563178694 0 -0.4967092391 -1.9769645897 -0.6271947502 0 0.0433472832 0.4036276929 -0.187924154 0 -2.3623417557 -0.4252724593 -0.2283400636 0 1.1385024659 0.5406968235 -1.060443537 0 -0.0942535263 1.3148526469 0.8569640506 0 2.0985369417 1.52370218 -0.8672039556 0 -3.2381466356 -1.3246031474 0.3959542048 0 -2.8943561151 0.7674229519 -0.7398086775 0 1.9645713772 2.4278769334 0.2165525509 0 0.8611975168 2.3143469775 1.0593373683 0 -4.600700776 -1.0592106871 0.4912415429 0 -4.2544899905 1.0449761296 -0.6572823906 0 -5.0988535191 0.1259606585 -0.0408153755 0 3.3714146321 0.8096284177 -2.756916966 0 2.8834025197 4.2731192872 1.4221437951 0 1.5456922867 -3.0217939655 2.2131252118 0 0.4138817638 -1.7628490638 1.6821971379 0 3.3671745837 -2.9018779023 -1.0352709488 0 3.3879494147 -3.7275991996 0.536276768 0 2.2329226818 -0.0942456379 1.6345758049 0 2.2425908584 -0.8991455885 3.2222309134 0 5.1211569498 -1.9828491705 0.5920022407 0 3.9515636349 -0.7505881472 0.0545567052 0 -1.2245728298 -2.7446944978 -0.8674941017 0 1.2291064762 -0.1427725935 -1.891903674 0 -0.9372084187 1.2409842322 1.5334409754 0 -2.8467666787 -2.2370872522 0.8304940754 0 -2.2353049864 1.4823720823 -1.2173354301 0 0.7393153166 2.9977057923 1.8884477545 0 -5.2677052172 -1.756056117 0.9824707437 0 -4.6579476832 1.9622978845 -1.066585539 0 2.557795893 0.9161228464 -3.4824101715 0 3.4311954815 -0.2361018232 -2.436673052 0 4.311714747 1.1045647172 -3.2191685276 0 1.9856772785 4.8988167992 1.3625715728 0 3.7678008812 4.9009289327 1.3287405889 0 2.9053979 3.7552747202 2.3877188199 Gaussian 16 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8183,.4747,.0804;3.7591,-1.454,1.9966;1.2668,-2.7718,-1.9648;3.1968,1.6894,-1.6488;2.9486,3.3533,.3394;1.7777,-2.4202,.2244;1.4428,-2.1079,1.6139;3.1848,-2.7757,.0308;2.4018,-1.0456,2.1523;4.0722,-1.6831,.625;.9202,-2.4187,-.8384;-.911,-.7228,-.3563;-.4967,-1.977,-.6272;.0433,.4036,-.1879;-2.3623,-.4253,-.2283;1.1385,.5407,-1.0604;-.0943,1.3149,.857;2.0985,1.5237,-.8672;-3.2381,-1.3246,.396;-2.8944,.7674,-.7398;1.9646,2.4279,.2166;.8612,2.3143,1.0593;-4.6007,-1.0592,.4912;-4.2545,1.045,-.6573;-5.0989,.126,-.0408;3.3714,.8096,-2.7569;2.8834,4.2731,1.4221;1.5457,-3.0218,2.2131;.4139,-1.7628,1.6822;3.3672,-2.9019,-1.0353;3.3879,-3.7276,.5363;2.2329,-.0942,1.6346;2.2426,-.8991,3.2222;5.1212,-1.9828,.592;3.9516,-.7506,.0546;-1.2246,-2.7447,-.8675;1.2291,-.1428,-1.8919;-.9372,1.241,1.5334;-2.8468,-2.2371,.8305;-2.2353,1.4824,-1.2173;.7393,2.9977,1.8884;-5.2677,-1.7561,.9825;-4.6579,1.9623,-1.0666;2.5578,.9161,-3.4824;3.4312,-.2361,-2.4367;4.3117,1.1046,-3.2192;1.9857,4.8988,1.3626;3.7678,4.9009,1.3287;2.9054,3.7553,2.3877; oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/gas/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum dimethomorph_Z CONF1 gas 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 761 A 734 A 734 1165 761 102 102 2657.5369533479 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0614015735 0.000000 10.921223 0.000000 8.949352 4.862136 0.000000 10.235618 4.846237 4.870955 0.000000 10.185597 5.149070 6.756733 2.604451 0.000000 9.071504 2.828421 2.275350 4.734042 5.892092 0.000000 8.790150 2.437115 3.643922 5.304835 5.806603 1.462934 0.000000 10.518036 2.437463 2.767814 4.770539 6.141275 1.464163 2.446772 0.000000 9.571571 1.425899 4.606285 4.749816 4.789152 2.448566 1.529110 2.847276 0.000000 11.115580 1.425443 3.970172 4.160527 5.168063 2.443057 2.841206 1.527887 2.351443 0.000000 8.312688 4.126350 1.230256 4.766102 6.230330 1.365571 2.526463 2.451730 3.608933 3.552106 0.000000 6.043234 5.280230 3.395336 4.935895 5.656404 3.232276 3.367576 4.597812 4.168004 5.168924 2.542052 0.000000 6.817173 5.026887 2.351752 5.303543 6.419958 2.468727 2.966651 3.824160 4.122420 4.746508 1.499150 1.348338 0.000000 6.867277 4.693573 3.838883 3.705602 4.173604 3.339433 3.393047 4.474876 3.624826 4.609441 3.026143 1.485924 2.480290 0.000000 4.556414 6.593975 4.657445 6.115007 6.542619 4.617846 4.550149 6.030101 5.361850 6.611637 3.888597 1.487014 2.459150 2.544808 0.000000 8.038460 4.493525 3.436068 2.429432 3.625820 3.290318 3.776212 4.046787 3.799225 4.048767 2.975736 2.508529 3.033190 1.406927 3.725776 0.000000 6.820710 4.879909 5.149266 4.153328 3.698921 4.225476 3.827639 5.307282 3.671534 5.138181 4.224067 2.508207 3.633285 1.393218 3.057801 2.407375 0.000000 9.028218 4.452581 4.510802 1.358128 2.350703 4.104718 4.446863 4.524507 3.976291 4.050370 4.114825 3.790136 4.364353 2.437169 4.909795 1.387554 2.797267 0.000000 4.019273 7.179142 5.287889 7.394147 7.756390 5.136958 4.899772 6.594916 5.913686 7.322726 4.473557 2.518652 2.997981 3.754450 1.401989 4.975489 4.130777 6.179693 0.000000 4.019440 7.529338 5.598347 6.227217 6.480085 5.737469 5.711220 7.078370 6.300862 7.510041 4.971136 2.510253 3.645964 3.011150 1.402555 4.051933 3.269547 5.051452 2.405145 0.000000 8.998488 4.632254 5.681650 2.354435 1.356379 4.851650 4.774770 5.347958 4.000452 4.637779 5.068808 4.303935 5.115901 2.819980 5.201977 2.423749 2.426460 1.417747 6.417287 5.223113 0.000000 7.957249 4.845268 5.931112 3.630383 2.440277 4.894143 4.494703 5.689073 3.854553 5.145753 5.099657 3.790643 4.806626 2.423920 4.422085 2.777806 1.397437 2.422331 5.521472 4.442306 1.393057 0.000000 2.727524 8.503411 6.587285 8.540214 8.745575 6.527427 6.235662 7.985733 7.196837 8.696352 5.839245 3.800692 4.351542 4.916131 2.435144 6.156775 5.106662 7.307298 1.391426 2.786339 7.438954 6.444840 0.000000 2.728117 8.803713 6.838242 7.544523 7.629299 7.012267 6.896202 8.391282 7.521354 8.855535 6.229576 3.793982 4.822235 4.370701 2.434306 5.431501 4.435464 6.374496 2.785169 1.390615 6.430609 5.543315 2.422101 0.000000 1.758646 9.225531 7.253955 8.593455 8.678808 7.337577 7.107807 8.777426 7.902048 9.371467 6.583373 4.284602 5.093709 5.151793 2.797771 6.333740 5.221637 7.378281 2.399403 2.399974 7.433507 6.443724 1.391356 1.391967 0.000000 10.582680 5.279224 4.228852 1.425590 4.029392 4.675466 5.597827 4.545401 5.336903 4.259337 4.484558 5.142998 5.221417 4.223813 6.387068 2.817134 5.032519 2.387705 7.627702 6.582582 3.665987 4.809279 8.808957 7.913171 8.921326 0.000000 10.504860 5.822083 7.982151 4.025522 1.422226 6.888916 6.544476 7.191150 5.390203 6.125778 7.331057 6.520704 7.395167 5.062726 7.233036 4.810290 4.235234 3.662843 8.358285 7.095523 2.388016 2.838614 9.236456 8.105210 9.113484 5.449631 0.000000 9.312919 2.721028 4.194645 6.311558 6.791200 2.090614 1.097650 2.740399 2.154486 3.270728 3.172774 4.233553 3.651094 4.444726 5.289178 4.855244 4.830642 5.518659 5.391445 6.541560 5.818993 5.502196 6.677931 7.643296 7.690162 6.535624 7.458611 0.000000 7.738022 3.374112 3.878875 5.545990 5.865370 2.101694 1.087354 3.380960 2.165003 3.808867 2.653254 2.644365 2.491649 2.885874 3.625835 3.654241 3.226679 4.487642 3.896639 4.817969 4.702652 4.148683 5.201877 5.928806 6.076728 5.922025 6.526797 1.774210 0.000000 10.788416 3.382633 2.300535 4.635191 6.418076 2.084552 3.369219 1.088873 3.812888 2.176912 2.501950 4.848963 3.993944 4.763632 6.293812 4.101089 5.774327 4.606891 6.940207 7.263459 5.651605 6.154373 8.319417 8.591292 9.046015 4.091377 7.599573 3.726158 4.171805 0.000000 11.046932 2.727557 3.415863 5.844203 7.097211 2.097510 2.751048 1.096777 3.282815 2.157802 3.113273 5.320418 4.416895 5.364501 6.675017 5.082114 6.136359 5.586458 7.049768 7.829494 6.325987 6.569869 8.422640 9.088946 9.338564 5.606410 8.065409 2.589188 3.744123 1.775390 0.000000 9.201313 2.075850 4.588863 3.858886 3.751669 2.757831 2.163277 3.266253 1.096227 2.631863 3.638911 3.774005 4.013867 2.891993 4.969556 2.977253 2.829485 2.982401 5.742871 5.715694 2.905840 2.830874 6.995483 6.974021 7.523986 4.625836 4.420648 3.062278 2.468889 4.037005 3.967569 0.000000 9.688069 2.027261 5.600332 5.598038 5.185767 3.393583 2.165126 3.820283 1.091593 3.272280 4.532781 4.773092 4.845982 4.261813 5.773768 4.651178 3.994636 4.755462 6.181208 6.698017 4.492268 4.112528 7.369842 7.812957 8.099081 6.320155 5.513917 2.451448 2.542020 4.837556 4.065261 1.780058 0.000000 12.200499 2.026776 4.692065 4.712715 5.766964 3.391916 3.819750 2.166377 3.272264 1.091434 4.459111 6.234926 5.748643 5.664601 7.687767 4.996038 6.176208 4.854010 8.387472 8.578238 5.436865 6.068900 9.766155 9.931324 10.454480 4.698382 6.695806 4.060960 4.836876 2.563023 2.459932 3.604952 4.047056 0.000000 10.839385 2.074454 3.920549 3.069947 4.234224 2.746280 3.250841 2.165556 2.624747 1.099768 3.573356 4.879995 4.664324 4.082299 6.328607 3.289978 4.612867 3.075020 7.220663 7.057053 3.751936 4.466965 8.568965 8.430307 9.093266 3.267297 5.314969 3.950444 4.023565 2.481387 3.067949 2.425072 3.602335 1.781927 0.000000 6.523240 5.891163 2.722439 6.310288 7.487131 3.211112 3.698274 4.500017 5.015632 5.604499 2.169634 2.108972 1.084868 3.461411 2.661345 4.051561 4.553164 5.409461 2.769014 3.890944 6.172624 5.801467 4.010643 4.856562 4.892250 6.109520 8.447935 4.152273 3.185825 4.597499 4.920573 5.023894 5.670373 6.555824 5.623080 0.000000 8.308559 4.820847 2.630258 2.699548 4.489729 3.156955 4.024667 3.801794 4.306502 4.097622 2.526896 2.697144 2.818189 2.146654 3.968092 1.080123 3.381158 2.140808 5.156294 4.377068 3.405104 3.857800 6.364424 5.744986 6.598623 2.498960 5.763654 5.023968 4.007922 3.594136 4.838145 3.666887 5.268171 4.970284 3.401459 3.720209 0.000000 6.106237 5.434392 5.761695 5.236193 4.581163 4.742174 4.109258 5.948319 4.093983 5.871099 4.740131 2.725479 3.900972 2.150756 2.812701 3.395175 1.083352 3.880564 3.629109 3.036832 3.400476 2.147358 4.449523 3.980207 4.587031 6.095693 4.878862 4.979764 3.297057 6.503022 6.662443 3.441337 4.188471 6.926991 5.482112 4.661835 4.282603 0.000000 4.867181 6.753542 5.002076 7.621582 8.067192 4.667597 4.362378 6.108117 5.542045 6.944165 4.124119 2.729241 2.777641 4.045159 2.153711 5.212878 4.493696 6.440632 1.083804 3.390457 6.729620 5.875110 2.139806 3.868734 3.378620 7.798575 8.692967 4.671309 3.403253 6.521970 6.417155 5.571495 5.780316 7.975545 7.002075 2.402570 5.330136 4.029582 0.000000 4.868631 7.408398 5.560661 5.453126 5.726834 5.780370 5.868064 7.004727 6.264832 7.293766 5.031841 2.712519 3.916375 2.723166 2.152524 3.506272 2.985780 4.348159 3.389322 1.083297 4.537508 3.932397 3.869622 2.140580 3.379935 5.853051 6.399710 6.808195 5.094795 7.116360 7.863838 5.530297 6.740395 8.330606 6.699341 4.360282 3.885651 3.051245 4.289740 0.000000 8.170236 5.380367 6.957880 4.501464 2.721574 5.761987 5.161188 6.539377 4.379746 5.883400 6.066770 4.648074 5.709953 3.394839 5.081127 3.859042 2.142613 3.407901 6.060536 5.008539 2.149696 1.081323 6.850294 5.935654 6.786250 5.770186 2.537958 6.081943 4.776121 7.089349 7.353459 3.443178 4.384549 6.759233 5.266061 6.665376 4.938983 2.454146 6.432908 4.559659 0.000000 2.862560 9.088601 7.239999 9.510108 9.696728 7.117114 6.749278 8.566782 7.790678 9.347042 6.484221 4.673403 5.040062 5.851610 3.417336 7.105496 6.017544 8.272825 2.156215 3.868718 8.390337 7.357822 1.082495 3.400173 2.148863 9.757056 10.148144 7.038394 5.724517 8.941216 8.888556 7.710141 7.883868 10.398671 9.320242 4.554854 7.285141 5.295189 2.472940 4.951971 7.713841 0.000000 2.862832 9.586481 7.636791 7.881005 7.859471 7.892415 7.808344 9.228276 8.321604 9.610719 7.096573 4.664070 5.746891 5.030276 3.416571 5.968234 4.994650 6.773640 3.867632 2.155172 6.761728 5.924901 3.399944 1.082491 2.149125 8.285923 8.270770 8.607138 6.867021 9.384230 9.984015 7.681780 8.613898 10.674549 9.096175 5.829535 6.306336 4.596121 4.951174 2.474318 6.239771 4.289125 0.000000 10.039914 6.089344 4.191698 2.090035 4.549571 5.047781 6.029950 5.134701 5.968481 5.091166 4.560006 4.948854 5.084507 4.175972 6.049468 2.832183 5.101227 2.723853 7.324992 6.104911 4.039758 5.045884 8.422347 7.375987 8.431679 1.095289 5.952318 6.997904 6.200518 4.606595 6.197028 5.225891 6.953184 5.619225 4.150982 5.877558 2.327313 6.122038 7.599551 5.331512 6.040362 9.397562 7.680993 0.000000 10.577961 4.609196 3.367020 2.093581 4.563222 3.819123 4.885134 3.549451 4.772171 3.446500 3.690972 4.839380 4.661893 4.116265 6.203031 2.784576 5.067770 2.708528 7.327260 6.625633 4.035762 5.033067 8.588454 7.992318 8.867523 1.095300 5.960169 5.738974 5.329187 3.012373 4.585941 4.246298 5.820275 3.883294 2.596479 5.516479 2.270392 6.084944 7.354667 6.045590 6.034103 9.469513 8.493782 1.784381 0.000000 11.625895 5.835740 5.086340 2.012723 4.424713 5.541065 6.473742 5.185424 6.092926 4.754557 5.439098 6.229935 6.271769 5.281924 7.471846 3.879087 6.005967 3.256619 8.716099 7.628129 4.366282 5.628077 9.893443 8.941290 9.980901 1.088498 5.798413 7.361218 6.887565 4.659737 6.189226 5.414550 7.056044 4.971151 3.780024 7.141264 3.580497 7.082168 8.877514 6.856642 6.514120 10.844455 9.264133 1.783546 1.784657 0.000000 9.936176 6.626098 8.391993 4.564630 2.088746 7.409866 7.032253 7.880975 6.011109 6.944001 7.715268 6.553456 7.576132 5.136478 7.055650 5.057857 4.174512 4.046731 8.182520 6.730761 2.723848 2.834765 8.923995 7.607338 8.656802 5.967572 1.095882 7.978289 6.852043 8.277018 8.778621 5.006575 6.094317 7.601469 6.123021 8.584996 6.048275 4.685317 8.634625 6.012047 2.333278 9.851059 7.659093 6.297858 6.549135 6.387421 0.000000 11.541935 6.389927 8.716202 4.416570 2.011254 7.666710 7.389953 7.807389 6.156776 6.628516 8.147513 7.507123 8.325692 6.033038 8.268710 5.624325 5.291312 4.360536 9.418633 8.108582 3.256468 3.900170 10.308079 9.119748 10.163344 5.795555 1.088591 8.275835 7.468577 8.162894 8.673165 5.234611 6.289073 7.054130 5.796288 9.391635 6.500496 5.964412 9.744333 7.362494 3.620394 11.228345 9.239393 6.363172 6.378145 5.949092 1.782446 0.000000 10.518411 5.293226 8.014434 4.543848 2.087847 6.639847 6.092248 6.948878 4.832995 5.834767 7.243374 6.492131 7.315914 5.104783 7.215942 5.034407 4.158940 4.028084 8.216777 7.235042 2.713135 2.831894 9.116875 8.239038 9.117990 5.946535 1.095893 6.914329 6.095499 7.499852 7.723606 3.979730 4.774867 6.407827 5.180821 8.360782 6.026599 4.670875 8.451080 6.677524 2.348424 9.957364 8.505950 6.529933 6.283495 6.359338 1.790112 1.782610 0.000000 C21H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8824,.5541,-.1668;-3.7034,-1.4313,-1.9759;-1.1379,-2.8298,1.9103;-3.1167,1.618,1.7448;-2.9155,3.3375,-.201;-1.6857,-2.4245,-.2606;-1.3751,-2.0714,-1.6459;-3.086,-2.7997,-.0556;-2.3528,-1.0049,-2.1408;-3.9932,-1.7006,-.6065;-.8121,-2.4429,.7889;.9946,-.7157,.3257;.597,-1.981,.5686;.0267,.4049,.2023;2.4408,-.3998,.1841;-1.0564,.507,1.0946;.1392,1.3454,-.8193;-2.0289,1.4849,.9426;3.3159,-1.2729,-.4775;2.9687,.784,.7198;-1.9205,2.4194,-.1181;-.8291,2.3401,-.9801;4.6741,-.9909,-.5859;4.3246,1.0778,.6245;5.1685,.1845,-.0294;-3.2657,.7069,2.831;-2.8759,4.2869,-1.2592;-1.4781,-2.9697,-2.2682;-.3509,-1.7139,-1.7202;-3.2508,-2.9565,1.0093;-3.2874,-3.7396,-.5837;-2.1854,-.0661,-1.6;-2.2114,-.8279,-3.2086;-5.0385,-2.012,-.5659;-3.8731,-.7827,-.0128;1.336,-2.7473,.777;-1.1275,-.1996,1.9084;.9724,1.2986,-1.5101;2.927,-2.1773,-.9307;2.3099,1.479,1.2264;-.7267,3.0468,-1.7921;5.3404,-1.6673,-1.1059;4.7251,1.9878,1.0524;-2.4422,.8021,3.5469;-3.3199,-.3304,2.4834;-4.2017,.9795,3.3152;-1.9837,4.9201,-1.1961;-3.765,4.9028,-1.1355;-2.9075,3.7952,-2.238; 0.2619154 0.1044335 0.0885378 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. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.23D-06 NBF= 734 NBsUse= 728 1.00D-06 EigRej= 9.60D-07 NBFU= 728 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= 750 750 750 750 750 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.68764132720 -1629.68764133 1 1.623742264754e+03 -9.134422255272e+03 3.223516797416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 1 Singlet-A 3.7693 328.93 0.0912 0.000 102 103 0.69236 -1629.54912177 2 Singlet-A 4.2060 294.78 0.0476 0.000 101 103 0.66424 102 104 -0.16036 3 Singlet-A 4.3150 287.33 0.0225 0.000 100 103 0.15650 101 103 0.15255 102 104 0.64733 4 Singlet-A 4.4530 278.43 0.0974 0.000 98 103 0.21890 99 103 -0.13110 100 103 0.61771 102 104 -0.14494 5 Singlet-A 4.5863 270.33 0.0265 0.000 98 103 -0.23273 99 103 -0.30217 102 105 0.51467 102 106 0.22791 6 Singlet-A 4.7091 263.28 0.1508 0.000 98 103 0.45081 99 103 -0.40253 100 103 -0.23334 101 103 0.12627 7 Singlet-A 4.7591 260.52 0.1294 0.000 97 103 0.14211 98 103 0.35539 99 103 0.26507 100 104 0.15138 101 104 -0.17237 102 105 0.41037 102 106 -0.17955 8 Singlet-A 4.8885 253.62 0.1278 0.000 97 103 0.33757 98 103 -0.10811 99 103 -0.31732 99 104 0.14552 100 104 0.30613 101 104 -0.26933 101 105 -0.10159 102 104 -0.11542 102 105 -0.13563 102 106 -0.11246 9 Singlet-A 4.9153 252.24 0.0132 0.000 98 103 0.10649 99 103 0.16003 99 105 0.12818 100 104 0.14897 101 104 -0.20547 101 105 0.20054 102 105 -0.11111 102 106 0.53173 10 Singlet-A 5.0792 244.10 0.0024 0.000 97 103 0.13857 100 104 0.32620 101 104 0.49565 102 106 0.10504 102 107 0.29873 PT26848.900S 2023-01-19T00:21:16.000 -101.55945 -19.16688 -19.16310 -19.13291 -19.09039 -14.35209 -10.27993 -10.24886 -10.24800 -10.24598 -10.23563 -10.22960 -10.22536 -10.22390 -10.21650 -10.20930 -10.20804 -10.20347 -10.19790 -10.19716 -10.19662 -10.19493 -10.19489 -10.18831 -10.18826 -10.18565 -10.18363 -9.47400 -7.23856 -7.22887 -7.22851 -1.09145 -1.07114 -1.05157 -1.04035 -0.94379 -0.90508 -0.87959 -0.85553 -0.81904 -0.78914 -0.77722 -0.77189 -0.76294 -0.74995 -0.72651 -0.71814 -0.70778 -0.67309 -0.64902 -0.63612 -0.61927 -0.61540 -0.61358 -0.58203 -0.56054 -0.55391 -0.53458 -0.52458 -0.51417 -0.50324 -0.49162 -0.49027 -0.48770 -0.48607 -0.48176 -0.47761 -0.47334 -0.46910 -0.46443 -0.45580 -0.45236 -0.44661 -0.44313 -0.43571 -0.42365 -0.41848 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0.25021 0.25247 0.25585 0.25707 0.26041 0.26331 0.26646 0.26848 0.27285 0.27462 0.27658 0.28006 0.28305 0.28584 0.28780 0.29068 0.29321 0.29835 0.30177 0.30479 0.30626 0.31309 0.31462 0.31728 0.32027 0.32315 0.32552 0.32800 0.33153 0.33334 0.33675 0.34116 0.34275 0.34561 0.34873 0.35380 0.35593 0.35711 0.36446 0.37097 0.37560 0.37803 0.38538 0.38801 0.38905 0.39347 0.39604 0.40646 0.41557 0.41939 0.42175 0.43253 0.43444 0.43729 0.44296 0.45156 0.45348 0.45728 0.46020 0.46263 0.46450 0.47358 0.47782 0.48600 0.49324 0.49854 0.50644 0.50769 0.51192 0.51637 0.52235 0.52450 0.52975 0.53781 0.54457 0.55121 0.55528 0.56313 0.56416 0.56880 0.57286 0.57750 0.58518 0.58721 0.59248 0.59331 0.60515 0.60747 0.61031 0.61456 0.61981 0.62803 0.63619 0.63829 0.64036 0.64691 0.64930 0.65186 0.65386 0.65757 0.66591 0.66713 0.67037 0.67372 0.67508 0.68260 0.68399 0.69069 0.69221 0.69494 0.69754 0.71042 0.71360 0.71606 0.71746 0.72046 0.72324 0.72596 0.73138 0.73357 0.74087 0.74502 0.74641 0.75424 0.76082 0.76310 0.76452 0.77535 0.78202 0.79294 0.79389 0.79931 0.80057 0.80889 0.81938 0.82766 0.83568 0.84049 0.84288 0.85247 0.85359 0.86371 0.86391 0.86975 0.87423 0.87746 0.88353 0.89246 0.89584 0.90349 0.91258 0.91782 0.92920 0.92941 0.93467 0.94398 0.95665 0.96332 0.96817 0.97064 0.97685 0.98203 0.99355 1.00065 1.01324 1.01485 1.01745 1.02815 1.03554 1.03763 1.04918 1.05320 1.05935 1.06334 1.06441 1.08018 1.08436 1.08463 1.09172 1.09683 1.10874 1.11803 1.12185 1.12882 1.13686 1.14037 1.15033 1.16271 1.16704 1.17755 1.19104 1.19519 1.20104 1.21018 1.22590 1.23784 1.25465 1.26032 1.26529 1.26589 1.28467 1.28936 1.29275 1.30163 1.30613 1.31155 1.31667 1.33081 1.33293 1.34527 1.36162 1.37276 1.38230 1.39950 1.40185 1.40959 1.41796 1.42703 1.45253 1.46055 1.46834 1.47478 1.47966 1.48618 1.49310 1.50059 1.50713 1.50909 1.51499 1.52643 1.53410 1.53600 1.54373 1.55296 1.55645 1.56470 1.56564 1.57395 1.57997 1.58279 1.59040 1.59134 1.60623 1.60972 1.61719 1.61938 1.62465 1.63144 1.63962 1.64270 1.65335 1.66139 1.66714 1.67295 1.67730 1.68337 1.68807 1.69418 1.69929 1.70405 1.70534 1.70707 1.71249 1.72271 1.72939 1.73584 1.75127 1.75646 1.76188 1.76497 1.77057 1.77289 1.77929 1.78177 1.78934 1.80031 1.81215 1.81657 1.82487 1.84331 1.85218 1.86037 1.87437 1.88351 1.89320 1.89850 1.90034 1.90958 1.91585 1.91991 1.92750 1.93367 1.93733 1.94101 1.95409 1.95778 1.96444 1.96723 1.98063 1.98359 1.98975 2.00030 2.01210 2.03087 2.03373 2.04632 2.05311 2.06678 2.06819 2.07778 2.08823 2.09330 2.10168 2.10399 2.11213 2.11865 2.14142 2.14292 2.15616 2.16637 2.17794 2.20156 2.20631 2.21217 2.22270 2.22534 2.22884 2.24010 2.25581 2.26355 2.27066 2.27164 2.28600 2.30179 2.31406 2.32000 2.33193 2.34060 2.35523 2.39329 2.40164 2.41522 2.41981 2.43215 2.43754 2.44413 2.45583 2.45916 2.46669 2.46819 2.48361 2.50693 2.52484 2.52685 2.53262 2.53520 2.54153 2.55027 2.55390 2.55851 2.57192 2.57845 2.59309 2.60116 2.62087 2.62346 2.62798 2.65031 2.66132 2.67617 2.68119 2.68856 2.69736 2.71017 2.71473 2.72305 2.73086 2.74325 2.74956 2.75781 2.76586 2.77640 2.77916 2.79172 2.80256 2.80960 2.81360 2.82231 2.82598 2.83277 2.84069 2.84481 2.85375 2.86211 2.86897 2.87284 2.89207 2.90172 2.90364 2.91346 2.92409 2.92668 2.93329 2.94022 2.94843 2.95781 2.96055 2.98299 2.98636 3.00305 3.02196 3.03824 3.04320 3.05207 3.05525 3.07036 3.08160 3.10524 3.11053 3.12151 3.12881 3.14652 3.16553 3.17144 3.18083 3.18936 3.19824 3.20219 3.21076 3.21533 3.23096 3.24366 3.26735 3.29138 3.32650 3.33791 3.36069 3.36610 3.37388 3.38663 3.41583 3.42671 3.44972 3.47436 3.50303 3.52091 3.53358 3.57009 3.58924 3.61438 3.64087 3.65559 3.69612 3.73540 3.75738 3.76622 3.77532 3.78234 3.79790 3.82342 3.83235 3.83984 3.84969 3.85523 3.87738 3.97854 3.99524 4.00812 4.03685 4.07545 4.08716 4.11018 4.11986 4.14717 4.14998 4.15310 4.16466 4.20244 4.23648 4.27801 4.31999 4.42949 4.45267 4.83094 4.85682 4.85876 4.99955 5.02526 5.08501 5.13147 5.16405 5.28049 5.36170 5.41280 5.51026 5.65962 5.72060 5.81587 5.88190 9.77721 23.54771 23.69801 23.80705 23.83482 23.89625 23.90879 23.91266 23.91673 23.92301 23.93068 23.93891 23.94386 23.95471 23.97332 24.02142 24.04567 24.08876 24.09956 24.16083 24.16822 24.23191 25.83082 26.11984 26.57135 35.56631 49.93438 49.94919 50.01517 50.05456 215.76814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C 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 0.397795 -0.140612 -0.251097 -0.120601 -0.141361 0.203075 -0.207767 -0.023498 -0.315409 -0.316500 -0.664956 1.388394 -0.333168 0.932616 0.789786 0.031238 -0.998218 -0.995912 -0.651604 -0.543622 -0.290200 0.025008 -0.711066 -0.730632 0.681798 -0.231444 -0.224429 0.158738 0.175264 0.186988 0.156369 0.162001 0.158890 0.161507 0.145934 0.162211 0.186318 0.131670 0.133274 0.141680 0.125013 0.147924 0.147133 0.157341 0.162620 0.166153 0.152298 0.166217 0.156841 0.00000 -0.9550 1.8365 -2.4428 3.2019 -179.6437 -160.0517 -167.1489 -4.0956 -4.5968 3.4454 -10.6956 8.8964 1.7992 -4.0956 -4.5968 3.4454 -130.3443 60.7642 3.6249 -13.8151 -21.5844 34.0845 -15.3202 38.0204 -60.7295 31.7856 -11474.8663 -3580.3554 -1558.0047 -29.1697 -204.1678 -146.4211 -25.9462 -92.9905 48.7868 -2297.9259 -2093.9024 -940.2930 -33.5317 110.3917 -77.9844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA APULGAR 2023-01-19T00:00:00.000 0 Electronic spectrum dimethomorph_Z CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.6876413 RMSD=6.230e-09 PG=C01 [X(C21H22Cl1N1O4)] 0 -6.8183191462 0.4746549881 0.0803749673 0 3.7590864424 -1.4539942747 1.9966003512 0 1.266800523 -2.7717508525 -1.96476263 0 3.1967804527 1.6893655612 -1.648823063 0 2.9486097893 3.3532637503 0.3393964682 0 1.777694427 -2.4201657896 0.224436235 0 1.4427548435 -2.1079422887 1.6138637528 0 3.1847703122 -2.7757037175 0.0307750598 0 2.4018111465 -1.0456431198 2.1522952827 0 4.0722127877 -1.6830879279 0.6249753272 0 0.9202333016 -2.4187019623 -0.8383626022 0 -0.9110239129 -0.7227775781 -0.3563178694 0 -0.4967092391 -1.9769645897 -0.6271947502 0 0.0433472832 0.4036276929 -0.187924154 0 -2.3623417557 -0.4252724593 -0.2283400636 0 1.1385024659 0.5406968235 -1.060443537 0 -0.0942535263 1.3148526469 0.8569640506 0 2.0985369417 1.52370218 -0.8672039556 0 -3.2381466356 -1.3246031474 0.3959542048 0 -2.8943561151 0.7674229519 -0.7398086775 0 1.9645713772 2.4278769334 0.2165525509 0 0.8611975168 2.3143469775 1.0593373683 0 -4.600700776 -1.0592106871 0.4912415429 0 -4.2544899905 1.0449761296 -0.6572823906 0 -5.0988535191 0.1259606585 -0.0408153755 0 3.3714146321 0.8096284177 -2.756916966 0 2.8834025197 4.2731192872 1.4221437951 0 1.5456922867 -3.0217939655 2.2131252118 0 0.4138817638 -1.7628490638 1.6821971379 0 3.3671745837 -2.9018779023 -1.0352709488 0 3.3879494147 -3.7275991996 0.536276768 0 2.2329226818 -0.0942456379 1.6345758049 0 2.2425908584 -0.8991455885 3.2222309134 0 5.1211569498 -1.9828491705 0.5920022407 0 3.9515636349 -0.7505881472 0.0545567052 0 -1.2245728298 -2.7446944978 -0.8674941017 0 1.2291064762 -0.1427725935 -1.891903674 0 -0.9372084187 1.2409842322 1.5334409754 0 -2.8467666787 -2.2370872522 0.8304940754 0 -2.2353049864 1.4823720823 -1.2173354301 0 0.7393153166 2.9977057923 1.8884477545 0 -5.2677052172 -1.756056117 0.9824707437 0 -4.6579476832 1.9622978845 -1.066585539 0 2.557795893 0.9161228464 -3.4824101715 0 3.4311954815 -0.2361018232 -2.436673052 0 4.311714747 1.1045647172 -3.2191685276 0 1.9856772785 4.8988167992 1.3625715728 0 3.7678008812 4.9009289327 1.3287405889 0 2.9053979 3.7552747202 2.3877188199 Gaussian 16 19-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8183,.4747,.0804;3.7591,-1.454,1.9966;1.2668,-2.7718,-1.9648;3.1968,1.6894,-1.6488;2.9486,3.3533,.3394;1.7777,-2.4202,.2244;1.4428,-2.1079,1.6139;3.1848,-2.7757,.0308;2.4018,-1.0456,2.1523;4.0722,-1.6831,.625;.9202,-2.4187,-.8384;-.911,-.7228,-.3563;-.4967,-1.977,-.6272;.0433,.4036,-.1879;-2.3623,-.4253,-.2283;1.1385,.5407,-1.0604;-.0943,1.3149,.857;2.0985,1.5237,-.8672;-3.2381,-1.3246,.396;-2.8944,.7674,-.7398;1.9646,2.4279,.2166;.8612,2.3143,1.0593;-4.6007,-1.0592,.4912;-4.2545,1.045,-.6573;-5.0989,.126,-.0408;3.3714,.8096,-2.7569;2.8834,4.2731,1.4221;1.5457,-3.0218,2.2131;.4139,-1.7628,1.6822;3.3672,-2.9019,-1.0353;3.3879,-3.7276,.5363;2.2329,-.0942,1.6346;2.2426,-.8991,3.2222;5.1212,-1.9828,.592;3.9516,-.7506,.0546;-1.2246,-2.7447,-.8675;1.2291,-.1428,-1.8919;-.9372,1.241,1.5334;-2.8468,-2.2371,.8305;-2.2353,1.4824,-1.2173;.7393,2.9977,1.8884;-5.2677,-1.7561,.9825;-4.6579,1.9623,-1.0666;2.5578,.9161,-3.4824;3.4312,-.2361,-2.4367;4.3117,1.1046,-3.2192;1.9857,4.8988,1.3626;3.7678,4.9009,1.3287;2.9054,3.7553,2.3877; oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/gas/CONF1/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dimethomorph_Z CONF1 gas 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.8824,.5541,-.1668;-3.7034,-1.4313,-1.9759;-1.1379,-2.8298,1.9103;-3.1167,1.618,1.7448;-2.9155,3.3375,-.201;-1.6857,-2.4245,-.2606;-1.3751,-2.0714,-1.6459;-3.086,-2.7997,-.0556;-2.3528,-1.0049,-2.1408;-3.9932,-1.7006,-.6065;-.8121,-2.4429,.7889;.9946,-.7157,.3257;.597,-1.981,.5686;.0267,.4049,.2023;2.4408,-.3998,.1841;-1.0564,.507,1.0946;.1392,1.3454,-.8193;-2.0289,1.4849,.9426;3.3159,-1.2729,-.4775;2.9687,.784,.7198;-1.9205,2.4194,-.1181;-.8291,2.3401,-.9801;4.6741,-.9909,-.5859;4.3246,1.0778,.6245;5.1685,.1845,-.0294;-3.2657,.7069,2.831;-2.8759,4.2869,-1.2592;-1.4781,-2.9697,-2.2682;-.3509,-1.7139,-1.7202;-3.2508,-2.9565,1.0093;-3.2874,-3.7396,-.5837;-2.1854,-.0661,-1.6;-2.2114,-.8279,-3.2086;-5.0385,-2.012,-.5659;-3.8731,-.7827,-.0128;1.336,-2.7473,.777;-1.1275,-.1996,1.9084;.9724,1.2986,-1.5101;2.927,-2.1773,-.9307;2.3099,1.479,1.2264;-.7267,3.0468,-1.7921;5.3404,-1.6673,-1.1059;4.7251,1.9878,1.0524;-2.4422,.8021,3.5469;-3.3199,-.3304,2.4834;-4.2017,.9795,3.3152;-1.9837,4.9201,-1.1961;-3.765,4.9028,-1.1355;-2.9075,3.7952,-2.238; 0.2619154 0.1044335 0.0885378 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. One-electron integral symmetry used in STVInt NBasis= 1259 RedAO= T EigKep= 1.16D-06 NBF= 1259 NBsUse= 1250 1.00D-06 EigRej= 8.67D-07 NBFU= 1250 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= 1400 1399 1400 1400 1400 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.69348032740 -1629.77517827133 -0.081697943935 -1629.77506957614 0.000108695195 -1629.77559196058 -0.000522384446 -1629.77567613064 -0.000084170058 -1629.77568478301 -0.000008652371 -1629.77568585043 -0.000001067419 -1629.77568597514 -0.000000124711 -1629.77568598788 -0.000000012739 -1629.77568598956 -0.000000001678 -1629.77568598998 -0.000000000423 -1629.77568599018 -0.000000000196 -1629.77568598976 0.000000000418 -1629.77568599 13 1.623372951498e+03 -9.134574911681e+03 3.223950722419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320557993 LenY= 11318537331 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT29615.300S 2023-01-19T03:05:01.000 -101.55732 -19.16710 -19.16327 -19.13344 -19.08888 -14.35055 -10.27672 -10.24641 -10.24576 -10.24351 -10.23333 -10.22720 -10.22334 -10.22181 -10.21416 -10.20694 -10.20592 -10.20168 -10.19583 -10.19513 -10.19464 -10.19307 -10.19270 -10.18615 -10.18607 -10.18339 -10.18131 -9.47201 -7.23584 -7.22728 -7.22690 -1.08885 -1.06842 -1.04859 -1.03661 -0.94100 -0.90211 -0.87686 -0.85284 -0.81654 -0.78706 -0.77493 -0.76967 -0.76048 -0.74773 -0.72439 -0.71613 -0.70572 -0.67105 -0.64708 -0.63403 -0.61731 -0.61346 -0.61157 -0.58006 -0.55880 -0.55202 -0.53266 -0.52246 -0.51243 -0.50122 -0.49045 -0.48903 -0.48648 -0.48452 -0.47996 -0.47588 -0.47258 -0.46736 -0.46275 -0.45413 -0.45091 -0.44466 -0.44189 -0.43419 -0.42183 -0.41679 -0.40933 -0.40787 -0.40190 -0.40035 -0.38899 -0.38125 -0.37638 -0.37317 -0.36741 -0.36322 -0.35164 -0.34616 -0.34245 -0.33964 -0.33748 -0.32542 -0.32140 -0.29993 -0.28449 -0.27811 -0.26400 -0.25890 -0.24623 -0.24100 -0.21826 -0.06183 -0.03806 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0.71613 0.71996 0.72589 0.72803 0.73147 0.73446 0.73630 0.73676 0.74054 0.74745 0.74937 0.75648 0.76144 0.76297 0.77349 0.77600 0.78282 0.78610 0.78843 0.78967 0.79805 0.80700 0.81297 0.81487 0.82073 0.82339 0.82526 0.83090 0.83373 0.83900 0.84405 0.84751 0.85228 0.85670 0.85822 0.86016 0.86407 0.87123 0.87624 0.88011 0.88621 0.89010 0.89514 0.89611 0.89683 0.90402 0.91433 0.91533 0.91714 0.91906 0.92815 0.93159 0.93492 0.94196 0.95415 0.95756 0.96122 0.96708 0.97478 0.97728 0.98263 0.98956 0.99436 0.99661 0.99930 1.00742 1.01030 1.01405 1.01896 1.02440 1.03441 1.03673 1.03919 1.04375 1.05077 1.05391 1.05956 1.06734 1.06926 1.07426 1.07753 1.08601 1.08725 1.09325 1.09668 1.10419 1.10824 1.11002 1.11519 1.11648 1.12188 1.12229 1.12609 1.13049 1.13590 1.14188 1.14323 1.14651 1.15158 1.15182 1.15577 1.16027 1.16256 1.16781 1.17103 1.17203 1.17617 1.17913 1.18566 1.18748 1.19127 1.19273 1.19691 1.20300 1.20519 1.20979 1.21313 1.21571 1.22136 1.22364 1.23073 1.23563 1.23729 1.24007 1.24585 1.24883 1.25189 1.25698 1.25883 1.26440 1.26937 1.27167 1.27422 1.27660 1.28061 1.28239 1.28522 1.28806 1.29103 1.29409 1.29719 1.30357 1.30958 1.31356 1.31587 1.31787 1.32143 1.32394 1.32845 1.33176 1.33497 1.33728 1.33969 1.34369 1.34548 1.34892 1.35266 1.35700 1.36145 1.36628 1.37004 1.37369 1.37692 1.38026 1.38693 1.38835 1.39836 1.40016 1.40201 1.40629 1.40900 1.41300 1.41652 1.42314 1.42960 1.43036 1.43829 1.44097 1.44635 1.45680 1.45806 1.46176 1.46769 1.47158 1.47522 1.47823 1.48397 1.48588 1.49145 1.49527 1.50339 1.50512 1.51383 1.51840 1.52281 1.52710 1.53361 1.53623 1.54117 1.54404 1.54804 1.55475 1.55951 1.56918 1.57315 1.57631 1.58028 1.58535 1.59518 1.60031 1.60258 1.60646 1.61259 1.61719 1.62142 1.62772 1.63207 1.63453 1.63873 1.65110 1.65847 1.66134 1.66898 1.67246 1.68123 1.68726 1.69529 1.70187 1.70673 1.71250 1.71988 1.72538 1.72938 1.73976 1.75228 1.75457 1.75496 1.76372 1.77134 1.78154 1.79367 1.80147 1.80781 1.81534 1.82594 1.82727 1.83254 1.84428 1.85347 1.86351 1.87123 1.87679 1.87910 1.88944 1.89851 1.90091 1.91063 1.91733 1.92487 1.93350 1.93965 1.94437 1.95193 1.96426 1.97023 1.98066 1.98264 1.99138 1.99616 2.00122 2.00241 2.00943 2.01565 2.02122 2.02778 2.03126 2.03757 2.04867 2.05269 2.05551 2.06618 2.06665 2.07928 2.08212 2.08745 2.09381 2.09977 2.10328 2.10528 2.11372 2.12251 2.12389 2.12627 2.12837 2.13901 2.15234 2.15344 2.15923 2.16876 2.17831 2.18170 2.18588 2.20076 2.20359 2.20598 2.21233 2.21563 2.22616 2.22928 2.23970 2.24398 2.25305 2.26176 2.26690 2.27279 2.27718 2.28731 2.29371 2.30329 2.30484 2.31897 2.32405 2.34533 2.35095 2.36451 2.37499 2.38175 2.39433 2.40527 2.40843 2.42259 2.43233 2.43887 2.44807 2.46349 2.46446 2.48043 2.48930 2.50264 2.51483 2.53042 2.54110 2.54618 2.55593 2.56280 2.58380 2.58987 2.60434 2.60972 2.62625 2.62897 2.65353 2.66333 2.68269 2.69465 2.70757 2.71520 2.72263 2.73357 2.74049 2.75509 2.75980 2.78169 2.78862 2.79055 2.80012 2.80389 2.80840 2.81174 2.82169 2.82455 2.84254 2.84469 2.84718 2.85682 2.86294 2.87246 2.87491 2.87802 2.88136 2.88256 2.89086 2.89638 2.90509 2.90801 2.91228 2.91591 2.92546 2.92877 2.93699 2.93997 2.94276 2.95229 2.95519 2.95538 2.96393 2.96988 2.97033 2.97339 2.98186 2.99158 2.99448 3.00606 3.01085 3.01714 3.02332 3.02869 3.03256 3.03913 3.04387 3.05218 3.05748 3.06934 3.07522 3.08581 3.09079 3.09479 3.10645 3.11513 3.11565 3.12395 3.12651 3.13153 3.13978 3.14733 3.15834 3.16349 3.16433 3.16971 3.17967 3.18540 3.19479 3.20079 3.21020 3.21176 3.21795 3.22042 3.23243 3.23553 3.24127 3.24797 3.24832 3.25261 3.25929 3.26450 3.27470 3.27633 3.28791 3.29524 3.30093 3.30364 3.30767 3.31374 3.32298 3.32623 3.33298 3.34064 3.34473 3.35285 3.35932 3.36045 3.36918 3.38473 3.38557 3.39439 3.40175 3.40476 3.41140 3.41757 3.42330 3.42745 3.43334 3.44805 3.44974 3.46585 3.47031 3.47749 3.48085 3.48247 3.48724 3.49112 3.50882 3.51108 3.51886 3.52499 3.52620 3.53296 3.54853 3.55040 3.55539 3.56518 3.56876 3.58031 3.58451 3.59365 3.59528 3.60220 3.60780 3.61396 3.61995 3.63256 3.63448 3.64591 3.65588 3.66612 3.67063 3.67645 3.69162 3.69305 3.70822 3.71221 3.71440 3.71925 3.72355 3.74861 3.75991 3.76392 3.76731 3.77406 3.78108 3.78716 3.79104 3.80398 3.81371 3.81867 3.82428 3.84508 3.85415 3.85718 3.85968 3.86904 3.87495 3.89023 3.89331 3.90126 3.91721 3.91812 3.93091 3.94830 3.95009 3.95701 3.98341 3.99477 4.00162 4.00884 4.01881 4.02054 4.04116 4.06231 4.08415 4.08928 4.10168 4.12288 4.12643 4.13572 4.14572 4.14932 4.15659 4.16569 4.18740 4.19079 4.19775 4.20201 4.20774 4.21824 4.23778 4.24026 4.24786 4.25335 4.25978 4.27193 4.27439 4.28524 4.28941 4.29054 4.29885 4.30313 4.31314 4.32188 4.32852 4.33913 4.34576 4.35287 4.36445 4.37382 4.37579 4.37788 4.38157 4.39008 4.39353 4.39939 4.40164 4.40602 4.40891 4.42624 4.43205 4.44013 4.44231 4.45650 4.46735 4.47397 4.47950 4.48661 4.48930 4.49410 4.49880 4.50886 4.52152 4.53102 4.53541 4.54492 4.55033 4.55593 4.56476 4.57378 4.58459 4.59072 4.60735 4.61505 4.63149 4.64617 4.65278 4.65972 4.66843 4.67562 4.68727 4.69808 4.70490 4.70629 4.71135 4.72082 4.73381 4.74418 4.74767 4.75060 4.77019 4.79784 4.80928 4.82452 4.83527 4.84687 4.87045 4.88244 4.88935 4.90382 4.92286 4.93793 4.95222 4.96267 4.98518 5.06150 5.08123 5.09246 5.11187 5.13550 5.15758 5.16551 5.17341 5.17676 5.20402 5.21226 5.21508 5.23316 5.26894 5.27780 5.29452 5.30771 5.32941 5.34388 5.36567 5.37517 5.41046 5.42881 5.44100 5.44784 5.46956 5.47449 5.49265 5.50757 5.51607 5.51952 5.53856 5.56469 5.59341 5.59588 5.61884 5.63241 5.63656 5.65904 5.66038 5.67816 5.70255 5.71218 5.72876 5.73539 5.75113 5.75883 5.78215 5.80335 5.83060 5.85306 5.85536 5.85776 5.86706 5.87085 5.88597 5.89360 5.89868 5.92548 5.92997 5.93331 5.95139 5.96609 5.97925 5.98033 6.00962 6.01775 6.04698 6.07519 6.13217 6.17185 6.19511 6.26448 6.27889 6.32860 6.45398 6.49416 6.52121 6.57688 6.58170 6.58468 6.71182 6.75159 6.77958 6.93575 6.95031 7.08343 7.11480 7.14313 7.15463 7.17637 7.19674 7.20536 7.23510 7.23822 7.24035 7.26344 7.26710 7.26827 7.27398 7.28734 7.30191 7.31076 7.32892 7.33319 7.34727 7.35323 7.36127 7.37188 7.37484 7.38247 7.39731 7.40329 7.41268 7.42233 7.42898 7.44410 7.44759 7.46186 7.47759 7.49190 7.49567 7.51016 7.52603 7.53358 7.54652 7.55374 7.57122 7.58028 7.59360 7.60402 7.61496 7.62535 7.64512 7.65663 7.67539 7.69230 7.70764 7.74613 7.76907 7.78324 7.79451 7.85433 7.86028 7.87158 7.87279 7.88621 7.90418 7.91601 7.92984 7.94438 7.95165 7.95364 7.95994 7.97548 7.97758 7.99260 8.00237 8.01548 8.04548 8.06214 8.08716 8.09807 8.11785 8.12030 8.15628 8.18968 8.20561 8.23342 8.26639 8.26824 8.28293 8.28953 8.32468 8.33315 8.35204 8.36768 8.38798 8.40571 8.44563 8.45762 8.46195 8.50534 8.52920 8.57140 8.57843 8.72688 8.77214 8.94502 9.36314 9.38319 10.03297 10.58259 10.68980 10.93511 11.26150 11.47973 14.42633 14.44458 14.46232 14.47013 14.49166 14.49989 14.50928 14.52883 14.57665 14.58155 14.58249 14.70256 14.85517 14.93034 14.93863 15.04696 15.09597 15.11961 15.13578 15.17461 24.00554 24.22216 24.30321 24.31007 24.34079 24.35902 24.47086 24.50430 24.54171 24.93236 24.93668 24.97315 25.00834 25.16853 25.33447 25.34865 25.40414 25.42377 25.66502 25.76817 25.79054 26.04655 27.10592 28.10322 36.15190 50.24664 50.26400 50.30166 50.48241 216.03997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C 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 -0.295559 -0.710777 -0.792586 -0.649606 -0.651272 -0.374108 0.040389 -0.052340 -0.256408 -0.001112 0.570800 1.076881 -0.463129 0.990389 0.865503 -0.658222 -0.460594 0.129683 -0.223468 -0.366149 0.206216 -0.581855 -0.884307 -0.754064 0.995729 -0.206494 -0.179107 0.134110 0.222253 0.185565 0.145686 0.301952 0.139018 0.140083 0.214283 0.152815 0.191346 0.145941 0.151683 0.157319 0.136030 0.145930 0.146094 0.166927 0.198037 0.144423 0.157913 0.142260 0.165900 -0.00000 -1.1054 1.8703 -2.3927 3.2319 -178.6054 -159.8191 -166.7821 -4.4333 -4.1958 3.7972 -10.2032 8.5831 1.6201 -4.4333 -4.1958 3.7972 -133.8995 59.3101 3.1791 -14.5675 -19.8260 32.6224 -15.2519 36.9482 -58.1682 29.2004 -11443.1573 -3581.4131 -1557.9805 -38.3758 -190.5409 -143.8199 -19.1599 -87.1988 48.9915 -2293.8454 -2085.1096 -938.7070 -28.3732 104.9101 -75.2633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA APULGAR 2023-01-19T00:00:00.000 0 Single Point dimethomorph_Z CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.775686 RMSD=3.912e-09 Dipole=0.4130821,0.7142503,0.967453 Quadrupole=-7.5578432,6.5966787,0.9611645,3.279742,-3.1334868,-2.658443 PG=C01 [X(C21H22Cl1N1O4)] 0 -6.8183191462 0.4746549881 0.0803749673 0 3.7590864424 -1.4539942747 1.9966003512 0 1.266800523 -2.7717508525 -1.96476263 0 3.1967804527 1.6893655612 -1.648823063 0 2.9486097893 3.3532637503 0.3393964682 0 1.777694427 -2.4201657896 0.224436235 0 1.4427548435 -2.1079422887 1.6138637528 0 3.1847703122 -2.7757037175 0.0307750598 0 2.4018111465 -1.0456431198 2.1522952827 0 4.0722127877 -1.6830879279 0.6249753272 0 0.9202333016 -2.4187019623 -0.8383626022 0 -0.9110239129 -0.7227775781 -0.3563178694 0 -0.4967092391 -1.9769645897 -0.6271947502 0 0.0433472832 0.4036276929 -0.187924154 0 -2.3623417557 -0.4252724593 -0.2283400636 0 1.1385024659 0.5406968235 -1.060443537 0 -0.0942535263 1.3148526469 0.8569640506 0 2.0985369417 1.52370218 -0.8672039556 0 -3.2381466356 -1.3246031474 0.3959542048 0 -2.8943561151 0.7674229519 -0.7398086775 0 1.9645713772 2.4278769334 0.2165525509 0 0.8611975168 2.3143469775 1.0593373683 0 -4.600700776 -1.0592106871 0.4912415429 0 -4.2544899905 1.0449761296 -0.6572823906 0 -5.0988535191 0.1259606585 -0.0408153755 0 3.3714146321 0.8096284177 -2.756916966 0 2.8834025197 4.2731192872 1.4221437951 0 1.5456922867 -3.0217939655 2.2131252118 0 0.4138817638 -1.7628490638 1.6821971379 0 3.3671745837 -2.9018779023 -1.0352709488 0 3.3879494147 -3.7275991996 0.536276768 0 2.2329226818 -0.0942456379 1.6345758049 0 2.2425908584 -0.8991455885 3.2222309134 0 5.1211569498 -1.9828491705 0.5920022407 0 3.9515636349 -0.7505881472 0.0545567052 0 -1.2245728298 -2.7446944978 -0.8674941017 0 1.2291064762 -0.1427725935 -1.891903674 0 -0.9372084187 1.2409842322 1.5334409754 0 -2.8467666787 -2.2370872522 0.8304940754 0 -2.2353049864 1.4823720823 -1.2173354301 0 0.7393153166 2.9977057923 1.8884477545 0 -5.2677052172 -1.756056117 0.9824707437 0 -4.6579476832 1.9622978845 -1.066585539 0 2.557795893 0.9161228464 -3.4824101715 0 3.4311954815 -0.2361018232 -2.436673052 0 4.311714747 1.1045647172 -3.2191685276 0 1.9856772785 4.8988167992 1.3625715728 0 3.7678008812 4.9009289327 1.3287405889 0 2.9053979 3.7552747202 2.3877188199