Gaussian 16 GINC-GARGANTA APULGAR Optimization butafenacil CONF16 octanol EM64L-G16RevC.01 27-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 122 122 820 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C20H18ClF3N2O6)] C1[X(C20H18ClF3N2O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 456.67200959999974 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4518,-3.1996,-.4461;-6.5692,.3582,.6707;-5.8225,2.1049,-.3535;-6.5398,.4231,-1.4689;3.8644,-.3534,-.0003;3.5353,1.997,1.1341;-1.732,-.2406,1.7607;-2.2464,-1.567,-2.5319;5.0189,2.9571,-.2367;2.6615,.9024,-1.4005;-1.9873,-.8792,-.3885;-3.6801,.3121,.7252;4.9822,.5543,-.0411;-.6674,-1.4224,-.3679;-4.4665,.1776,-.3925;-2.426,-.2668,.7693;5.7164,.4556,-1.367;5.8832,.1216,1.1103;1.7109,-1.0909,-.551;.413,-.5873,-.5652;-2.719,-1.0124,-1.5627;-4.0442,-.4481,-1.5014;4.5052,1.9793,.2393;-.4791,-2.7798,-.1767;2.7933,-.0842,-.7196;1.893,-2.4633,-.3762;-4.1172,.981,1.9538;.8021,-3.3009,-.1955;-5.8624,.7707,-.3812;2.9487,3.2459,1.4867;1.6677,3.0067,2.2065;1.0803,1.839,2.4335;5.9665,-.5867,-1.5657;5.1403,.8387,-2.2069;6.6512,1.0124,-1.3194;6.2599,-.8861,.932;6.7395,.7911,1.1844;5.3579,.1306,2.0652;.2528,.4727,-.7154;-4.6629,-.548,-2.3788;-1.325,-3.4365,-.0219;-4.6784,.3024,2.593;-3.2432,1.3219,2.4952;-4.7096,1.86,1.7309;.9512,-4.3644,-.0709;2.7621,3.8493,.5933;3.6384,3.815,2.1179;1.195,3.9202,2.5532;.1402,1.798,2.9672;1.4994,.8907,2.1225; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4976977/Gau-28978.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4976977/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/octanol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 butafenacil CONF16 octanol 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 35 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 1 1 0 0 0 0 0 0 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/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 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 24 24 26 27 27 27 28 30 30 30 31 31 32 32 26 29 29 29 13 25 23 30 16 21 23 25 14 16 21 15 16 27 17 18 23 20 24 22 29 33 34 35 36 37 38 20 25 26 39 22 40 28 41 28 42 43 44 45 31 46 47 32 48 49 50 1.7254 1.3328 1.335 1.3277 1.4405 1.318 1.3198 1.4241 1.2105 1.2125 1.2027 1.206 1.4274 1.3813 1.3899 1.3733 1.382 1.4656 1.5188 1.5247 1.5287 1.3797 1.3837 1.3414 1.5167 1.0902 1.0882 1.0891 1.0904 1.0895 1.0899 1.3923 1.4877 1.3955 1.0825 1.4416 1.0783 1.3832 1.082 1.3872 1.088 1.0832 1.0833 1.0812 1.4888 1.0941 1.0945 1.3266 1.0854 1.0819 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 23 14 14 16 15 15 16 5 5 5 17 17 18 11 11 20 12 12 22 7 7 11 13 13 13 33 33 34 13 13 13 36 36 37 20 20 25 14 14 19 8 8 11 15 15 21 6 6 9 14 14 28 5 5 10 1 1 19 12 12 12 42 42 43 24 24 26 2 2 2 3 3 4 6 6 6 31 31 46 30 30 32 31 31 49 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 25 30 16 21 21 16 27 27 17 18 23 18 23 23 20 24 24 22 29 29 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 25 26 26 19 39 39 11 22 22 21 40 40 9 13 13 28 41 41 10 19 19 19 28 28 42 43 44 43 44 44 26 45 45 3 4 15 4 15 15 31 46 47 46 47 47 32 48 48 49 50 50 119.1112 118.8316 116.7597 117.5508 125.6894 120.3037 123.7979 115.7899 111.0312 104.9732 109.8773 110.8047 111.8081 108.0881 119.4543 120.0752 120.459 122.5597 118.8557 118.5816 120.9314 122.5033 116.564 109.3993 113.2697 110.0943 108.5006 107.4489 107.9483 110.0507 109.9574 111.9915 107.9122 108.5108 108.3086 115.6183 118.5945 125.786 120.6428 119.7761 119.5724 120.9201 124.8468 114.2327 120.479 122.3562 117.1637 124.8482 111.478 123.5012 119.5887 120.5835 119.8256 124.3353 113.0301 122.5496 122.1777 117.2638 120.5001 111.1987 108.7855 111.1579 108.5968 110.1771 106.7803 120.1799 119.7881 120.0318 107.9875 107.1547 111.8987 107.0886 111.3154 111.1625 109.4617 110.5973 109.8269 109.6721 110.2961 106.9598 127.2358 113.1991 119.5602 120.1686 123.4046 116.4207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 13 13 30 30 23 23 23 16 16 21 21 14 14 21 21 14 14 16 16 16 16 27 27 15 15 27 27 15 15 15 16 16 16 5 5 5 18 18 18 23 23 23 5 5 5 17 17 17 23 23 23 5 5 17 17 18 18 11 11 24 24 11 11 20 20 12 12 29 29 12 12 12 22 22 22 25 25 26 26 20 20 26 26 20 20 25 25 8 8 11 11 14 14 41 41 1 1 19 19 6 6 46 46 47 47 30 30 48 48 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 26 26 26 26 30 30 30 30 30 30 31 31 31 31 13 13 13 25 25 23 23 30 30 30 14 14 14 14 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 29 29 29 29 29 29 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 32 17 18 23 10 19 9 13 31 46 47 20 24 20 24 7 12 7 12 8 22 8 22 22 29 22 29 7 11 7 11 42 43 44 42 43 44 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 9 6 9 6 9 19 39 19 39 28 41 28 41 21 40 21 40 2 3 4 2 3 4 14 39 14 39 5 10 5 10 1 28 1 28 15 40 15 40 26 45 26 45 24 45 24 45 32 48 32 48 32 48 49 50 49 50 -72.5212 167.6944 51.6896 -1.8732 -178.5873 6.2909 -178.3553 164.8783 43.9329 -73.8913 -81.032 100.195 99.0894 -79.6837 -2.5003 177.0902 177.3672 -3.0423 -0.2146 179.5563 179.9188 -0.3103 -3.4751 177.1662 -179.5247 1.1166 -175.5561 4.8604 0.7984 -178.7851 84.1119 -156.3355 -39.0363 -92.1005 27.4522 144.7513 -52.2924 68.8815 -170.1537 63.9522 -174.8739 -53.9091 -175.3991 -54.2252 66.7396 63.9756 -177.2833 -56.8138 -55.9597 62.7814 -176.749 -178.7915 -60.0504 60.4191 36.27 -148.3025 160.0286 -24.5439 -77.7532 97.6743 -179.9516 1.1201 -1.1833 179.8884 178.2161 -1.2341 -0.5445 -179.9947 -0.1264 -179.725 179.234 -0.3646 -53.0596 67.8784 -172.8277 127.5559 -111.5061 7.7878 -177.5823 1.3481 2.0361 -179.0335 143.5952 -33.1858 -35.9918 147.2272 175.9443 -1.1995 -4.4798 178.3764 -178.2928 1.3261 1.9467 -178.4344 1.3758 -178.4903 -179.1698 0.9641 -177.7754 2.0904 -0.4949 179.3709 -4.026 176.7909 117.479 -61.7041 -124.9722 55.8447 -179.594 1.3385 -0.4572 -179.5247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 852 A 820 A 1313 852 3572.4736341262 50 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= 820 RedAO= T EigKep= 1.36D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 9.18D-07 NBFU= 816 Berny optimization. local minimum Step number 26 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00180 0.00274 0.00426 0.00471 0.00612 0.00904 0.01090 0.01312 0.01458 0.01572 0.01709 0.01814 0.01827 0.01870 0.02006 0.02039 0.02167 0.02217 0.02264 0.02273 0.02287 0.02293 0.02313 0.02415 0.02438 0.02697 0.02977 0.03064 0.03529 0.03921 0.04186 0.04735 0.05063 0.05657 0.05715 0.05859 0.05943 0.06474 0.06631 0.07246 0.07355 0.07583 0.07877 0.08316 0.10827 0.11023 0.11479 0.11517 0.14423 0.15257 0.15950 0.15978 0.15993 0.15997 0.16000 0.16002 0.16003 0.16005 0.16008 0.16034 0.16047 0.16057 0.16207 0.16224 0.16663 0.17488 0.21762 0.21986 0.22144 0.22364 0.22871 0.23259 0.23520 0.24254 0.24658 0.24711 0.24908 0.24948 0.24968 0.25000 0.25019 0.25032 0.25110 0.25284 0.25322 0.25975 0.26264 0.26500 0.27039 0.29400 0.30045 0.30524 0.30774 0.31553 0.33185 0.34224 0.34242 0.34338 0.34434 0.34770 0.34796 0.34861 0.34886 0.35001 0.35043 0.35169 0.35367 0.35575 0.35607 0.35701 0.35752 0.35763 0.35807 0.35849 0.36111 0.36264 0.38597 0.39868 0.41008 0.41389 0.42891 0.43274 0.44689 0.46135 0.47026 0.47680 0.48332 0.48615 0.49624 0.51977 0.55839 0.57293 0.58506 0.59365 0.60131 0.61528 0.63039 0.72327 0.87796 0.98760 1.00286 1.02222 1.06706 -4.72290612e-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 D1 D2 D3 D4 D5 D6 D7 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0.01300 -0.00322 -3.13908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.001319 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.081257e-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 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 24 24 26 27 27 27 28 30 30 30 31 31 32 32 26 29 29 29 13 25 23 30 16 21 23 25 14 16 21 15 16 27 17 18 23 20 24 22 29 33 34 35 36 37 38 20 25 26 39 22 40 28 41 28 42 43 44 45 31 46 47 32 48 49 50 1.7591 1.3512 1.3533 1.3411 1.4684 1.3355 1.3319 1.4461 1.219 1.2245 1.2107 1.2129 1.4444 1.3953 1.4055 1.3789 1.3943 1.479 1.5225 1.528 1.5378 1.3849 1.3895 1.3481 1.5208 1.0917 1.0894 1.0908 1.0919 1.092 1.0914 1.3972 1.4948 1.3994 1.0827 1.4444 1.0784 1.3903 1.0832 1.3923 1.0908 1.0863 1.0838 1.0823 1.4943 1.0944 1.095 1.3307 1.088 1.0842 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 23 14 14 16 15 15 16 5 5 5 17 17 18 11 11 20 12 12 22 7 7 11 13 13 13 33 33 34 13 13 13 36 36 37 20 20 25 14 14 19 8 8 11 15 15 21 6 6 9 14 14 28 5 5 10 1 1 19 12 12 12 42 42 43 24 24 26 2 2 2 3 3 4 6 6 6 31 31 46 30 30 32 31 31 49 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 25 30 16 21 21 16 27 27 17 18 23 18 23 23 20 24 24 22 29 29 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 25 26 26 19 39 39 11 22 22 21 40 40 9 13 13 28 41 41 10 19 19 19 28 28 42 43 44 43 44 44 26 45 45 3 4 15 4 15 15 31 46 47 46 47 47 32 48 48 49 50 50 119.3068 117.8489 116.668 118.0138 125.3137 120.2705 124.159 115.3725 110.1525 104.1152 109.8792 112.2398 111.902 108.2521 119.0792 119.932 120.9882 122.8578 118.2843 118.8578 121.6687 121.8808 116.4493 108.8607 111.5789 109.5577 109.3403 108.7682 108.6907 109.358 109.6917 110.6026 108.8985 109.1315 109.1308 115.9234 118.7201 125.3507 120.1151 120.3048 119.5615 120.965 124.5956 114.4382 120.5216 121.9723 117.5061 124.8037 111.5357 123.5372 119.456 120.2033 120.3389 124.6017 112.133 123.1184 121.326 117.6995 120.9165 110.1095 108.2116 110.4307 109.3839 110.1507 108.5076 119.7686 120.257 119.9744 107.414 107.1683 111.6312 106.9813 111.7506 111.6218 109.4257 108.9621 108.8407 110.7046 111.1944 107.6559 126.4242 113.2249 120.3485 120.8053 122.216 116.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 13 13 30 30 23 23 23 16 16 21 21 14 14 21 21 14 14 16 16 16 16 27 27 15 15 27 27 15 15 15 16 16 16 5 5 5 18 18 18 23 23 23 5 5 5 17 17 17 23 23 23 5 5 17 17 18 18 11 11 24 24 11 11 20 20 12 12 29 29 12 12 12 22 22 22 25 25 26 26 20 20 26 26 20 20 25 25 8 8 11 11 14 14 41 41 1 1 19 19 6 6 46 46 47 47 30 30 48 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 26 26 26 26 30 30 30 30 30 30 31 31 31 13 13 13 25 25 23 23 30 30 30 14 14 14 14 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 29 29 29 29 29 29 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 17 18 23 10 19 9 13 31 46 47 20 24 20 24 7 12 7 12 8 22 8 22 22 29 22 29 7 11 7 11 42 43 44 42 43 44 33 34 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-178.5336 1.2859 -178.6331 -179.1938 0.8872 -178.2294 1.6899 -0.9635 178.9557 -1.6414 178.9227 118.4671 -60.9689 -121.9079 58.6562 -179.5841 0.7412 -0.1847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0631690597 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4518,-3.1996,-.446;-6.5692,.3582,.6707;-5.8225,2.1049,-.3535;-6.5398,.4231,-1.4689;3.8644,-.3534,-.0003;3.5353,1.997,1.1341;-1.732,-.2406,1.7607;-2.2464,-1.567,-2.5319;5.0189,2.9571,-.2367;2.6615,.9024,-1.4005;-1.9873,-.8792,-.3885;-3.6801,.3121,.7252;4.9823,.5543,-.0411;-.6674,-1.4224,-.3679;-4.4666,.1776,-.3925;-2.426,-.2668,.7693;5.7164,.4556,-1.367;5.8832,.1216,1.1103;1.7109,-1.0908,-.551;.413,-.5873,-.5652;-2.719,-1.0124,-1.5627;-4.0442,-.4481,-1.5014;4.5052,1.9793,.2393;-.4791,-2.7798,-.1767;2.7933,-.0842,-.7196;1.893,-2.4633,-.3762;-4.1172,.981,1.9538;.8021,-3.3009,-.1955;-5.8624,.7707,-.3812;2.9487,3.2459,1.4867;1.6677,3.0067,2.2065;1.0804,1.839,2.4335;5.9665,-.5868,-1.5657;5.1403,.8387,-2.2069;6.6512,1.0124,-1.3194;6.2598,-.8861,.932;6.7395,.7911,1.1844;5.3579,.1306,2.0652;.2528,.4727,-.7154;-4.6629,-.548,-2.3788;-1.325,-3.4365,-.0219;-4.6784,.3024,2.593;-3.2432,1.3219,2.4952;-4.7096,1.86,1.7309;.9512,-4.3644,-.0709;2.7621,3.8493,.5933;3.6384,3.815,2.1179;1.195,3.9202,2.5532;.1402,1.798,2.9672;1.4994,.8907,2.1225; 0.000000 10.692330 0.000000 10.684542 2.158125 0.000000 10.677171 2.140777 2.141707 0.000000 2.910327 10.479328 10.000200 10.535957 0.000000 5.432206 10.246975 9.475915 10.524236 2.630506 0.000000 6.363729 4.994561 5.167608 5.829753 5.867955 5.756994 0.000000 6.283737 5.714005 5.569264 4.850129 6.724822 7.718111 4.522209 0.000000 6.356462 11.910544 10.875466 11.897147 3.513966 2.236551 7.732313 8.861103 0.000000 4.285101 9.475883 8.632560 9.214037 2.232599 2.895882 5.531954 5.609404 3.336664 0.000000 5.913663 4.862823 4.859530 4.856780 5.888073 6.410130 2.256601 2.265871 7.989164 5.080336 0.000000 8.035467 2.889942 2.994597 3.606101 7.608488 7.420788 2.274460 4.024352 9.142983 6.714454 2.350611 0.000000 4.074088 11.575028 10.919947 11.610919 1.440548 2.357178 6.997063 7.934568 2.411027 2.712042 7.123932 8.699597 0.000000 4.486982 6.251387 6.246310 6.253175 4.670678 5.622337 2.657191 2.682691 7.178495 4.189597 1.427386 3.644110 5.994415 0.000000 8.608637 2.363116 2.356837 2.348846 8.357043 8.346854 3.505629 3.542521 9.885501 7.235377 2.695091 1.373296 9.462841 4.122325 0.000000 6.680340 4.191255 4.292092 4.733780 6.337856 6.387034 1.210498 3.552532 8.175038 5.653113 1.381309 1.382016 7.497520 2.391845 2.389817 0.000000 4.397442 12.453845 11.700184 12.256679 2.439748 3.659080 8.108363 8.297853 2.832192 3.087582 7.879502 9.627737 1.518815 6.728946 10.233264 8.448918 0.000000 4.400510 12.462416 11.962466 12.691497 2.352603 3.005098 7.651467 9.066822 3.256024 4.158526 8.074222 9.572999 1.524672 6.890564 10.458453 8.325251 2.505279 0.000000 2.736533 8.494307 8.185641 8.438540 2.341885 3.962651 4.233280 4.450947 5.237060 2.366043 3.707858 5.714969 3.697023 2.408355 6.308360 4.420005 4.370487 4.651650 0.000000 4.009109 7.153476 6.795146 7.083675 3.505140 4.394867 3.182879 3.449631 5.821060 2.823631 2.424409 4.384934 4.738800 1.379692 4.942122 3.153281 5.464165 5.764830 1.392293 0.000000 6.641537 4.657345 4.561921 4.082604 6.798267 7.446150 3.551806 1.212527 8.797126 5.713363 1.389944 2.812966 8.004954 2.409295 2.416447 2.465788 8.564442 9.079052 4.544686 3.314380 0.000000 8.054441 3.426948 3.316269 2.643514 8.050280 8.388780 4.003814 2.354981 9.763844 6.841038 2.378018 2.380773 9.198542 3.692716 1.341397 2.794137 9.803234 10.280946 5.868337 4.556510 1.441593 0.000000 5.329279 11.200725 10.345469 11.284118 2.430995 1.319776 6.793000 8.114175 1.202672 2.692209 7.121655 8.367522 1.528733 6.220637 9.172654 7.305278 2.523682 2.471637 4.225928 4.897042 8.024122 9.056121 0.000000 3.962424 6.903221 7.241770 6.975653 4.978386 6.375814 3.430861 3.184443 7.946246 4.991937 2.435486 4.540911 6.400063 1.383694 4.969126 3.316686 7.090062 7.110092 2.790862 2.398679 3.172059 4.461059 6.904021 0.000000 3.195998 9.475486 8.897088 9.376836 1.317986 2.884120 5.162769 5.557108 3.799438 1.205979 4.857539 6.644530 2.379002 3.727063 7.271909 5.430544 3.042244 3.597017 1.487683 2.437791 5.653117 6.891594 2.847504 4.274266 0.000000 1.725368 8.981429 8.966501 8.979815 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4339,-3.346,-.5227;6.6216,.4141,-.7362;5.8653,2.0226,.5258;6.5737,.1804,1.4172;-3.7468,-.2965,-.263;-3.2067,2.2939,-.1649;1.7744,.0693,-1.9575;2.2848,-2.062,2.0579;-4.9461,2.7103,1.2069;-2.7983,.1153,1.7433;2.0136,-.9807,.0572;3.7169,.4254,-.8062;-4.8734,.609,-.0043;.6915,-1.544,-.089;4.4968,.0896,.2803;2.457,-.1487,-.9713;-5.8143,-.0048,1.0234;-5.5383,.7762,-1.3699;-1.6918,-1.3348,.2072;-.401,-.8236,.364;2.7529,-1.3206,1.2032;4.0717,-.7343,1.2591;-4.3479,1.982,.447;.5315,-2.7947,-.673;-2.8052,-.452,.6712;-1.8488,-2.5977,-.3748;4.1665,1.2964,-1.9137;-.745,-3.3298,-.8041;5.8959,.6783,.3725;-2.555,3.5293,.2098;-1.1587,3.5359,-.3223;-.5691,2.5584,-1.0062;-6.1273,-.9897,.6714;-5.3345,-.1051,1.9963;-6.6974,.626,1.1325;-5.9119,-.1912,-1.7115;-6.3771,1.4706,-1.2882;-4.8245,1.162,-2.0999;-.2634,.1495,.8184;4.6913,-.982,2.1062;1.3956,-3.3507,-1.0157;4.5789,.6919,-2.7226;3.3071,1.8509,-2.2799;4.9078,2.0042,-1.5613;-.8827,-4.3122,-1.2367;-2.5537,3.6139,1.3009;-3.1341,4.3692,-.1878;-.6156,4.4498,-.0908;.4561,2.6577,-1.3447;-1.0819,1.6369,-1.2552; 0.2286823 0.0664514 0.0571433 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= 827 827 827 827 827 MxSgAt= 50 MxSgA2= 50. 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= 820 RedAO= T EigKep= 1.39D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.41D-07 NBFU= 816 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= 828 827 827 828 828 MxSgAt= 50 MxSgA2= 50. 1 1.56010452e+00 6.72575648e-01 -2.03057057e+00 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 17 9 9 9 8 8 8 8 8 8 7 7 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 0.013308793 -0.008528134 -0.000730813 -0.007736223 -0.004268992 0.013040589 0.000619960 0.015864251 0.002001383 -0.007837923 -0.003737951 -0.012005389 0.004121206 -0.008616858 0.007806067 -0.004305094 -0.008081207 0.005003261 0.008493099 0.001232097 0.014656003 0.006272473 -0.008965504 -0.017057005 0.006106264 0.012617367 -0.005962761 -0.001003327 0.013338633 -0.009653216 0.000698302 -0.000151758 -0.000542150 -0.003717206 0.003374924 0.001223810 0.008825999 0.003767049 0.000321921 0.006548954 -0.002271061 -0.000219875 -0.001396264 0.000082865 -0.000782500 -0.001736040 -0.000366542 -0.002552960 0.002931484 -0.001195867 -0.005717307 0.003203039 -0.001595466 0.004318199 0.000709521 0.002462897 -0.000064805 -0.002462010 0.004967570 -0.000335694 -0.010432456 0.006410616 0.005680031 -0.000609607 -0.002538101 -0.006483580 0.002997673 -0.005696799 -0.000300512 -0.003229970 -0.004079739 0.001118710 -0.008946409 -0.007869461 -0.000894157 -0.006093771 0.001881932 0.000615105 -0.002380110 0.005132992 0.006561601 -0.000952082 -0.004769978 0.001011819 0.010188199 -0.005101249 -0.001076725 -0.004583689 0.009470669 0.003064835 -0.001165860 0.002519921 0.000691978 -0.002005078 -0.003818390 0.001508394 -0.000786923 -0.001928131 0.001060042 -0.002677593 0.000780891 0.000733385 0.000425245 0.001759308 0.001176159 -0.000709976 -0.001416786 -0.001355283 0.001017521 0.001762799 -0.000539275 -0.002591317 0.000464478 -0.000101206 0.000729736 0.000273926 0.000125724 -0.000295304 0.000270933 0.000211808 -0.001349347 0.000055662 -0.000155465 -0.001298260 -0.001823736 0.000015635 0.002711683 -0.000733549 -0.000078773 -0.002770293 0.000431384 -0.002796259 0.000653413 -0.000850319 -0.000008063 0.001398752 -0.001185099 -0.002116569 0.001966481 -0.000560016 0.000069213 -0.000544154 0.001859839 0.000376695 -0.001859618 -0.000392026 0.000621302 0.001548109 -0.000240284 -0.001483327 0.017057005 0.004957022 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2094.15219561716 -2094.15221436088 -0.000018743725 -2094.15221438140 -0.000000020515 -2094.15221458848 -0.000000207080 -2094.15221460148 -0.000000013009 -2094.15221460560 -0.000000004115 -2094.15221460557 0.000000000030 -2094.15221460569 -0.000000000120 -2094.15221460588 -0.000000000187 -2094.15221461 9 2.087001580776e+03 -1.204853137001e+04 4.304589346671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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) PT170679S 2023-03-28T04:37:44.000 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 50 Cl F F F O O O O O O N N 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 0.443863 -0.075192 -0.065660 -0.142039 0.292377 -0.036935 -0.311246 -0.313917 -0.331549 -0.209938 0.530585 -0.082702 -0.006911 -1.285646 0.046596 -0.041256 -0.392701 -0.415255 0.576808 -0.097280 -0.014237 -0.329497 -0.152739 0.294352 -0.691026 -0.079453 -0.211596 -0.154317 0.561760 -0.164953 -0.064030 -0.454903 0.181433 0.199646 0.179294 0.187636 0.186031 0.189776 0.170319 0.194265 0.174140 0.217687 0.200763 0.194649 0.183757 0.201601 0.207980 0.168267 0.166654 0.174735 -0.00000 -101.56593 -24.74112 -24.73887 -24.73871 -19.18540 -19.18128 -19.13324 -19.12906 -19.12470 -19.12236 -14.40720 -14.39616 -10.46443 -10.34236 -10.32852 -10.31956 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1.63648 1.64354 1.64733 1.65826 1.66606 1.66966 1.67463 1.67615 1.68895 1.69172 1.70096 1.71116 1.71790 1.72271 1.72563 1.73480 1.73549 1.74099 1.74706 1.76068 1.77345 1.78769 1.79638 1.80180 1.80323 1.81673 1.82068 1.82871 1.83392 1.83717 1.84996 1.85273 1.85751 1.87162 1.88544 1.88872 1.89113 1.90523 1.91365 1.92112 1.93183 1.93671 1.93892 1.94046 1.94330 1.95317 1.96075 1.97425 1.98350 1.98965 1.99544 2.00769 2.01591 2.01924 2.02576 2.04100 2.04414 2.06262 2.06464 2.07633 2.07913 2.09952 2.10858 2.11126 2.11692 2.13364 2.13642 2.14391 2.15437 2.15661 2.16302 2.17656 2.19243 2.21072 2.21338 2.22247 2.23554 2.25211 2.26557 2.28403 2.29844 2.30951 2.32528 2.32677 2.33908 2.35308 2.36027 2.38012 2.38797 2.40421 2.42677 2.44491 2.46117 2.46552 2.47471 2.47906 2.48399 2.49185 2.49547 2.50385 2.52349 2.53227 2.54519 2.54773 2.55197 2.55744 2.56980 2.57473 2.57961 2.58929 2.61281 2.61602 2.62068 2.62558 2.64442 2.65138 2.65942 2.66468 2.66864 2.67679 2.68689 2.68999 2.69877 2.70740 2.72055 2.72800 2.73651 2.74732 2.75610 2.76238 2.76418 2.77117 2.77606 2.77967 2.78725 2.80350 2.81195 2.82164 2.82912 2.83761 2.84185 2.85043 2.85530 2.86390 2.87669 2.88593 2.88808 2.89425 2.91066 2.91224 2.92409 2.93260 2.93558 2.93825 2.95640 2.96240 2.98452 2.98785 2.99179 3.00590 3.01134 3.01581 3.01869 3.02783 3.03650 3.03863 3.06275 3.07097 3.09150 3.09771 3.13535 3.14595 3.16391 3.17482 3.20079 3.21398 3.22785 3.23938 3.24588 3.25279 3.27043 3.28255 3.30692 3.32169 3.34142 3.35205 3.35353 3.37403 3.39480 3.40061 3.43698 3.46696 3.48881 3.48927 3.51472 3.54255 3.55226 3.57547 3.59179 3.59793 3.61791 3.62397 3.62587 3.68038 3.68890 3.70573 3.72291 3.72662 3.72892 3.74647 3.75547 3.75952 3.76639 3.78254 3.79527 3.80292 3.80659 3.81798 3.83628 3.84016 3.85546 3.86825 3.88000 3.88794 3.89918 3.92127 3.95262 3.96014 3.96855 3.99300 4.01801 4.05701 4.06971 4.08684 4.08861 4.11067 4.13955 4.15526 4.16125 4.18748 4.19112 4.22657 4.23513 4.29901 4.32314 4.36940 4.65174 4.72952 4.84193 4.88841 4.91280 4.94011 5.01013 5.07850 5.08489 5.10480 5.13326 5.14568 5.17680 5.18376 5.22497 5.26875 5.27524 5.35744 5.38214 5.40612 5.62599 5.68542 5.79792 5.84157 5.88546 5.92086 6.29515 6.33263 6.34550 6.37318 6.38911 6.42257 6.46924 6.70635 6.75304 9.81472 23.49775 23.56395 23.72065 23.75288 23.78198 23.85353 23.85566 23.88189 23.89270 23.90742 23.92362 23.96089 23.96244 23.97364 23.99272 24.03513 24.08205 24.15746 24.16832 24.28055 25.89248 26.29247 26.70999 35.56810 35.58691 49.91804 49.93768 50.01331 50.03016 50.03266 50.04787 66.72721 66.74813 66.81853 215.81453 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 50 Cl F F F O O O O O O N N 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 0.476600 -0.080119 -0.067515 -0.141625 0.274242 -0.046383 -0.295748 -0.315228 -0.327426 -0.201367 0.606497 -0.025526 0.004304 -1.432058 0.171172 -0.252752 -0.404569 -0.397097 0.564973 -0.094495 0.043763 -0.368065 -0.134380 0.375997 -0.807824 -0.001637 -0.222692 -0.140397 0.514714 -0.161739 -0.084893 -0.446083 0.183123 0.199434 0.180201 0.187474 0.188181 0.189740 0.184309 0.196518 0.174260 0.220179 0.204040 0.189550 0.186901 0.205281 0.210108 0.170727 0.167003 0.180326 -0.00000 1.79788046e+00 6.64294149e-01 -2.19636028e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5698 1.6885 -5.5826 7.4094 -176.7927 -182.3109 -208.1507 9.6177 4.5212 3.7569 12.2920 6.7739 -19.0659 9.6177 4.5212 3.7569 42.4093 45.9377 -13.8764 51.5776 -34.9807 -101.6654 50.9464 18.4169 -47.8376 34.2070 -16064.7100 -4137.5420 -1463.0829 350.9122 239.8753 87.1503 110.9774 22.2856 38.7746 -3649.1992 -2963.3039 -1033.7573 -232.2837 8.3328 122.8011 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2094.1522146 5.044E-9 1.394E-5 8.8755094,4.7172955,-13.5928049,-7.9057398,0.39206,4.4258039 C01 [X(C20H18Cl1F3N2O6)] -1.7736209 -0.1346293 2.3095028 0.000015446 -0.000003370 -0.000004845 0.000003726 0.000011054 -0.000021954 0.000010130 -0.000006145 0.000001963 0.000022157 0.000001038 0.000024434 -0.000002783 0.000006276 0.000013141 0.000026398 -0.000029308 -0.000030959 0.000003367 -0.000006066 0.000005469 -0.000011145 -0.000007283 0.000001894 0.000015395 0.000013587 -0.000018463 0.000001283 -0.000010789 0.000025747 -0.000013019 -0.000005566 -0.000010823 -0.000008806 0.000003747 -0.000015559 -0.000013764 -0.000007196 -0.000027964 -0.000002641 0.000018951 -0.000000986 0.000004728 -0.000001691 0.000015497 0.000018223 0.000014501 0.000000746 -0.000027692 -0.000001454 0.000020847 -0.000000209 -0.000002824 -0.000003955 0.000010910 -0.000026554 0.000006295 -0.000008369 -0.000002633 0.000006099 0.000029500 0.000016627 -0.000002793 -0.000010325 -0.000002856 -0.000004859 -0.000038089 -0.000018710 0.000053038 0.000014527 -0.000015023 -0.000004956 0.000032105 0.000028804 -0.000038070 -0.000017317 0.000025039 0.000003987 -0.000002476 -0.000006323 0.000006854 -0.000014483 -0.000014059 0.000000810 -0.000054914 0.000011909 -0.000004100 -0.000012365 0.000037675 0.000011841 0.000017982 -0.000017259 -0.000001277 0.000006877 0.000000875 -0.000008479 0.000004851 -0.000001976 -0.000004275 0.000005353 -0.000000658 -0.000009327 0.000005978 -0.000001361 0.000000003 -0.000000147 -0.000004421 -0.000000499 0.000001359 -0.000002878 0.000002010 0.000003869 -0.000002934 0.000007795 -0.000002399 0.000002984 -0.000003063 -0.000003268 0.000004821 -0.000000613 -0.000003763 0.000000387 0.000001366 0.000001308 0.000000355 -0.000002334 -0.000000628 0.000002475 0.000001996 0.000003589 0.000004479 0.000001750 -0.000004206 0.000001848 -0.000003064 -0.000002840 -0.000008277 -0.000001303 0.000000456 -0.000003725 -0.000001623 0.000000018 0.000003450 0.000006778 -0.000002324 0.000004079 0.000001406 -0.000001559 -0.000003622 0.000004378 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4894,-3.3385,-.7535;-6.4861,.2705,.9085;-5.703,2.2106,.2967;-6.4531,.8221,-1.1864;3.8632,-.404,.0913;3.3757,2.0589,.9326;-1.6413,-.5729,1.8689;-2.214,-1.1166,-2.637;5.1168,2.9084,-.2196;2.914,.715,-1.6237;-1.9113,-.828,-.3852;-3.5815,.2054,.9439;5.0069,.5143,.1604;-.6004,-1.4292,-.4656;-4.3731,.2943,-.1816;-2.3328,-.4116,.878;5.9302,.2928,-1.0297;5.6815,.1702,1.4876;1.7853,-1.1693,-.6952;.5045,-.6134,-.6437;-2.6627,-.7222,-1.5682;-3.9696,-.132,-1.3952;4.5075,1.9668,.2364;-.4632,-2.8086,-.3697;2.9143,-.1984,-.8257;1.9192,-2.5594,-.6054;-4.008,.6301,2.2949;.8027,-3.3772,-.4536;-5.7604,.9013,-.0408;2.7477,3.3577,1.0323;1.3543,3.1977,1.5479;.7481,2.0506,1.8437;6.2247,-.7581,-1.0571;5.4439,.5557,-1.9685;6.8256,.9053,-.9163;6.0369,-.8618,1.4561;6.534,.8331,1.6499;4.9792,.2815,2.3156;.3847,.46,-.7183;-4.5981,-.0492,-2.2676;-1.3369,-3.4353,-.2384;-4.4288,-.2167,2.8388;-3.1358,1.0016,2.8252;-4.7363,1.4298,2.2277;.9224,-4.4517,-.4027;2.743,3.8273,.0438;3.3457,3.9895,1.6973;.829,4.1432,1.665;-.2733,2.04,2.2072;1.2432,1.0922,1.7405; Gaussian 16 GINC-GARGANTA APULGAR Optimization butafenacil CONF16 octanol EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4894,-3.3385,-.7535;-6.4861,.2705,.9085;-5.703,2.2106,.2967;-6.4531,.8221,-1.1864;3.8632,-.404,.0913;3.3757,2.0589,.9326;-1.6413,-.5729,1.8689;-2.214,-1.1166,-2.637;5.1168,2.9084,-.2196;2.914,.715,-1.6237;-1.9113,-.828,-.3852;-3.5815,.2054,.9439;5.0069,.5143,.1604;-.6004,-1.4292,-.4656;-4.3731,.2943,-.1816;-2.3328,-.4116,.878;5.9302,.2928,-1.0297;5.6815,.1702,1.4876;1.7853,-1.1693,-.6952;.5045,-.6134,-.6437;-2.6627,-.7222,-1.5682;-3.9696,-.132,-1.3952;4.5075,1.9668,.2364;-.4632,-2.8086,-.3697;2.9143,-.1984,-.8257;1.9192,-2.5594,-.6054;-4.008,.6301,2.2949;.8027,-3.3773,-.4536;-5.7604,.9013,-.0408;2.7477,3.3577,1.0323;1.3543,3.1977,1.5479;.7481,2.0506,1.8437;6.2247,-.7581,-1.0571;5.4439,.5557,-1.9685;6.8256,.9053,-.9163;6.0369,-.8618,1.4561;6.534,.8331,1.6499;4.9792,.2815,2.3156;.3847,.46,-.7183;-4.5981,-.0492,-2.2676;-1.3369,-3.4353,-.2384;-4.4288,-.2167,2.8388;-3.1358,1.0016,2.8252;-4.7363,1.4298,2.2277;.9224,-4.4517,-.4027;2.743,3.8273,.0438;3.3457,3.9895,1.6973;.829,4.1432,1.665;-.2733,2.04,2.2072;1.2432,1.0922,1.7405; Optimization butafenacil CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 1 1 0 0 0 0 0 0 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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/14_herbicides/butafenacil/gaussian/octanol/CONF16/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 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 24 24 26 27 27 27 28 30 30 30 31 31 32 32 26 29 29 29 13 25 23 30 16 21 23 25 14 16 21 15 16 27 17 18 23 20 24 22 29 33 34 35 36 37 38 20 25 26 39 22 40 28 41 28 42 43 44 45 31 46 47 32 48 49 50 1.7591 1.3512 1.3533 1.3411 1.4684 1.3355 1.3319 1.4461 1.219 1.2245 1.2107 1.2129 1.4444 1.3953 1.4055 1.3789 1.3943 1.479 1.5225 1.528 1.5378 1.3849 1.3895 1.3481 1.5208 1.0917 1.0894 1.0908 1.0919 1.092 1.0914 1.3972 1.4948 1.3994 1.0827 1.4444 1.0784 1.3903 1.0832 1.3923 1.0908 1.0863 1.0838 1.0823 1.4943 1.0944 1.095 1.3307 1.088 1.0842 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 23 14 14 16 15 15 16 5 5 5 17 17 18 11 11 20 12 12 22 7 7 11 13 13 13 33 33 34 13 13 13 36 36 37 20 20 25 14 14 19 8 8 11 15 15 21 6 6 9 14 14 28 5 5 10 1 1 19 12 12 12 42 42 43 24 24 26 2 2 2 3 3 4 6 6 6 31 31 46 30 30 32 31 31 49 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 25 30 16 21 21 16 27 27 17 18 23 18 23 23 20 24 24 22 29 29 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 25 26 26 19 39 39 11 22 22 21 40 40 9 13 13 28 41 41 10 19 19 19 28 28 42 43 44 43 44 44 26 45 45 3 4 15 4 15 15 31 46 47 46 47 47 32 48 48 49 50 50 119.3068 117.8489 116.668 118.0138 125.3137 120.2705 124.159 115.3725 110.1525 104.1152 109.8792 112.2398 111.902 108.2521 119.0792 119.932 120.9882 122.8578 118.2843 118.8578 121.6687 121.8808 116.4493 108.8607 111.5789 109.5577 109.3403 108.7682 108.6907 109.358 109.6917 110.6026 108.8985 109.1315 109.1308 115.9234 118.7201 125.3507 120.1151 120.3048 119.5615 120.965 124.5956 114.4382 120.5216 121.9723 117.5061 124.8037 111.5357 123.5372 119.456 120.2033 120.3389 124.6017 112.133 123.1184 121.326 117.6995 120.9165 110.1095 108.2116 110.4307 109.3839 110.1507 108.5076 119.7686 120.257 119.9744 107.414 107.1683 111.6312 106.9813 111.7506 111.6218 109.4257 108.9621 108.8407 110.7046 111.1944 107.6559 126.4242 113.2249 120.3485 120.8053 122.216 116.9779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 25 25 13 13 30 30 23 23 23 16 16 21 21 14 14 21 21 14 14 16 16 16 16 27 27 15 15 27 27 15 15 15 16 16 16 5 5 5 18 18 18 23 23 23 5 5 5 17 17 17 23 23 23 5 5 17 17 18 18 11 11 24 24 11 11 20 20 12 12 29 29 12 12 12 22 22 22 25 25 26 26 20 20 26 26 20 20 25 25 8 8 11 11 14 14 41 41 1 1 19 19 6 6 46 46 47 47 30 30 48 48 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 26 26 26 26 30 30 30 30 30 30 31 31 31 31 13 13 13 25 25 23 23 30 30 30 14 14 14 14 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 29 29 29 29 29 29 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 32 17 18 23 10 19 9 13 31 46 47 20 24 20 24 7 12 7 12 8 22 8 22 22 29 22 29 7 11 7 11 42 43 44 42 43 44 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 9 6 9 6 9 19 39 19 39 28 41 28 41 21 40 21 40 2 3 4 2 3 4 14 39 14 39 5 10 5 10 1 28 1 28 15 40 15 40 26 45 26 45 24 45 24 45 32 48 32 48 32 48 49 50 49 50 -72.0653 167.4039 51.6607 -0.5105 -176.21 7.0191 -176.9092 166.2328 45.0633 -72.0724 -87.3251 92.9329 93.3982 -86.3438 -1.5137 178.0891 177.7037 -2.6935 -0.6801 178.9365 -179.8879 -0.2714 -3.6395 176.3933 -178.2842 1.7487 -175.833 4.5651 -0.7364 179.6617 93.1343 -147.3578 -28.7274 -81.7474 37.7604 156.3909 -55.4029 65.3577 -174.2302 60.1101 -179.1292 -58.7171 -177.946 -57.1853 63.2268 62.6948 -177.9408 -57.5162 -56.424 62.9404 -176.6349 179.5753 -61.0603 59.3643 34.744 -149.1256 157.4426 -26.427 -78.3544 97.7759 178.6052 0.1831 -1.6555 179.9223 179.7512 0.2303 0.0142 -179.5067 0.4449 -179.5648 -179.5881 0.4022 -54.9691 65.3517 -174.8871 125.0625 -114.6167 5.1445 -177.2226 1.2112 1.9519 -179.6142 128.8469 -46.9268 -50.2656 133.9607 176.5102 -0.6558 -4.4 178.434 -178.9423 1.067 1.4571 -178.5336 1.2859 -178.6331 -179.1938 0.8872 -178.2294 1.6899 -0.9635 178.9557 -1.6414 178.9227 118.4671 -60.9689 -121.9079 58.6562 -179.5841 0.7412 -0.1847 -179.8595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00162 0.00224 0.00246 0.00311 0.00352 0.00383 0.00437 0.00686 0.00790 0.01004 0.01250 0.01356 0.01477 0.01714 0.01751 0.01776 0.01812 0.01865 0.01953 0.01980 0.02004 0.02322 0.02498 0.02649 0.02846 0.02960 0.03145 0.03269 0.04118 0.04328 0.04413 0.04446 0.04518 0.04623 0.04732 0.05086 0.05451 0.05704 0.05910 0.06035 0.06598 0.07079 0.07619 0.07792 0.09812 0.10201 0.10401 0.11191 0.11236 0.11264 0.11306 0.11956 0.12355 0.12375 0.12379 0.12652 0.12841 0.13149 0.13596 0.14110 0.14784 0.15012 0.15546 0.15764 0.15885 0.17725 0.17749 0.17953 0.18064 0.18196 0.18565 0.19119 0.19505 0.19696 0.20415 0.20548 0.20914 0.21190 0.21455 0.21746 0.21748 0.22239 0.22457 0.22963 0.23325 0.24171 0.24327 0.24728 0.25063 0.25659 0.26286 0.28379 0.28827 0.30631 0.30690 0.31422 0.32056 0.32739 0.32793 0.32945 0.33357 0.33615 0.33787 0.33927 0.33940 0.33962 0.34221 0.34286 0.34530 0.34693 0.34898 0.34966 0.35002 0.35440 0.35682 0.35705 0.35872 0.36049 0.36173 0.36298 0.36528 0.37105 0.37480 0.37849 0.39319 0.42388 0.42618 0.44500 0.45071 0.45305 0.46188 0.47057 0.48072 0.51230 0.51617 0.55439 0.58266 0.59481 0.63569 0.76786 0.79786 0.82376 0.83295 Angle between quadratic step and forces= 81.66 degrees. 1 2 3 0.00169578 0.00000151 0.00000000 0.00000109 0.00000001 0.00000001 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 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 3.32419 2.55340 2.55743 2.53434 2.77479 2.52373 2.51694 2.73277 2.30364 2.31392 2.28796 2.29213 2.72960 2.63668 2.65598 2.60581 2.63489 2.79490 2.87712 2.88757 2.90609 2.61710 2.62586 2.54760 2.87384 2.06301 2.05874 2.06125 2.06336 2.06360 2.06240 2.64030 2.82475 2.64451 2.04600 2.72945 2.03780 2.62721 2.04693 2.63102 2.06124 2.05286 2.04801 2.04523 2.82388 2.06809 2.06918 2.51472 2.05600 2.04880 2.04772 2.08230 2.05685 2.03624 2.05973 2.18714 2.09912 2.16698 2.01363 1.92252 1.81715 1.91775 1.95895 1.95306 1.88936 2.07832 2.09321 2.11164 2.14427 2.06445 2.07446 2.12352 2.12722 2.03242 1.89998 1.94742 1.91214 1.90835 1.89836 1.89701 1.90866 1.91448 1.93038 1.90064 1.90470 1.90469 2.02325 2.07206 2.18778 2.09640 2.09971 2.08674 2.11124 2.17460 1.99732 2.10350 2.12882 2.05087 2.17824 1.94667 2.15613 2.08490 2.09794 2.10031 2.17471 1.95709 2.14882 2.11754 2.05424 2.11039 1.92177 1.88865 1.92738 1.90911 1.92249 1.89381 2.09036 2.09888 2.09395 1.87473 1.87044 1.94833 1.86718 1.95042 1.94817 1.90984 1.90175 1.89963 1.93216 1.94071 1.87895 2.20652 1.97615 2.10048 2.10845 2.13307 2.04165 -1.25778 2.92175 0.90165 -0.00891 -3.07544 0.12251 -3.08765 2.90131 0.78650 -1.25790 -1.52411 1.62198 1.63011 -1.50698 -0.02642 3.10824 3.10151 -0.04701 -0.01187 3.12303 -3.13964 -0.00474 -0.06352 3.07864 -3.11165 0.03052 -3.06887 0.07968 -0.01285 3.13569 1.62550 -2.57188 -0.50139 -1.42676 0.65904 2.72954 -0.96696 1.14071 -3.04089 1.04912 -3.12639 -1.02481 -3.10574 -0.99807 1.10352 1.09423 -3.10565 -1.00385 -0.98478 1.09852 -3.08286 3.13418 -1.06570 1.03610 0.60640 -2.60273 2.74789 -0.46124 -1.36754 1.70651 3.11725 0.00320 -0.02889 3.14024 3.13725 0.00402 0.00025 -3.13298 0.00777 -3.13400 -3.13440 0.00702 -0.95939 1.14060 -3.05235 2.18275 -2.00044 0.08979 -3.09312 0.02114 0.03407 -3.13486 2.24880 -0.81903 -0.87730 2.33806 3.08068 -0.01145 -0.07679 3.11426 -3.12313 0.01862 0.02543 -3.11600 0.02244 -3.11774 -3.12752 0.01548 -3.11069 0.02949 -0.01682 3.12337 -0.02865 3.12279 2.06764 -1.06411 -2.12769 1.02374 -3.13433 0.01294 -0.00322 -3.13914 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 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0.00004 -0.00001 -0.00001 0.00006 0.00004 0.00008 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00006 -0.00008 0.00001 0.00005 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00007 -0.00001 -0.00006 0.00001 -0.00003 -0.00000 0.00002 0.00002 0.00000 -0.00010 -0.00004 -0.00007 0.00009 -0.00002 0.00004 0.00021 -0.00028 0.00006 0.00002 -0.00004 -0.00007 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00007 0.00004 0.00004 0.00013 -0.00001 -0.00003 -0.00008 -0.00005 -0.00002 0.00000 0.00008 -0.00001 -0.00002 -0.00004 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00005 -0.00006 0.00002 -0.00003 0.00001 0.00004 -0.00012 0.00007 -0.00011 0.00006 0.00005 -0.00015 0.00010 0.00013 0.00000 -0.00006 -0.00002 -0.00005 0.00002 0.00003 0.00005 -0.00001 0.00008 0.00007 -0.00017 -0.00001 -0.00009 -0.00011 0.00006 -0.00002 0.00008 0.00008 0.00007 -0.00001 -0.00006 -0.00010 0.00009 0.00001 0.00020 0.00024 0.00024 -0.00002 0.00021 -0.00024 -0.00004 0.00159 0.00173 0.00167 -0.00071 -0.00088 -0.00066 -0.00083 -0.00001 0.00023 -0.00007 0.00017 0.00042 0.00036 0.00048 0.00042 0.00067 0.00099 0.00112 0.00144 -0.00047 -0.00071 -0.00086 -0.00110 0.00250 0.00247 0.00259 0.00291 0.00289 0.00301 0.00012 0.00018 0.00020 0.00014 0.00021 0.00022 0.00011 0.00017 0.00019 -0.00010 -0.00012 -0.00012 -0.00015 -0.00017 -0.00017 -0.00013 -0.00015 -0.00014 -0.00048 -0.00029 -0.00042 -0.00022 -0.00049 -0.00030 -0.00017 -0.00020 0.00000 -0.00003 0.00018 0.00009 0.00001 -0.00008 -0.00003 0.00011 -0.00035 -0.00021 -0.00133 -0.00133 -0.00137 -0.00103 -0.00102 -0.00106 0.00009 0.00012 -0.00003 -0.00000 -0.00080 -0.00056 -0.00066 -0.00043 0.00004 0.00005 -0.00009 -0.00009 -0.00055 -0.00068 -0.00049 -0.00062 0.00001 -0.00000 0.00010 0.00008 -0.00003 -0.00001 -0.00004 -0.00002 -0.00057 -0.00050 -0.00078 -0.00071 -0.00064 -0.00057 0.00006 0.00016 -0.00002 0.00009 0.00009 -0.00004 -0.00001 -0.00009 -0.00009 0.00001 -0.00013 0.00011 0.00000 0.00000 0.00005 -0.00005 0.00002 -0.00000 -0.00003 -0.00003 0.00003 0.00002 -0.00005 0.00004 -0.00001 -0.00001 0.00006 0.00004 0.00008 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00006 -0.00008 0.00001 0.00005 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00007 -0.00001 -0.00006 0.00001 -0.00003 -0.00000 0.00002 0.00002 0.00000 -0.00010 -0.00004 -0.00007 0.00009 -0.00002 0.00004 0.00021 -0.00028 0.00006 0.00002 -0.00004 -0.00007 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00007 0.00004 0.00004 0.00013 -0.00001 -0.00003 -0.00008 -0.00005 -0.00002 0.00000 0.00008 -0.00001 -0.00002 -0.00004 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00005 -0.00006 0.00002 -0.00003 0.00001 0.00004 -0.00012 0.00007 -0.00011 0.00006 0.00005 -0.00015 0.00010 0.00013 0.00000 -0.00006 -0.00002 -0.00005 0.00002 0.00003 0.00005 -0.00001 0.00008 0.00007 -0.00017 -0.00001 -0.00009 -0.00011 0.00006 -0.00002 0.00008 0.00008 0.00007 -0.00001 -0.00006 -0.00010 0.00009 0.00001 0.00020 0.00024 0.00024 -0.00002 0.00021 -0.00024 -0.00004 0.00159 0.00173 0.00167 -0.00071 -0.00088 -0.00066 -0.00083 -0.00001 0.00023 -0.00007 0.00017 0.00042 0.00036 0.00048 0.00042 0.00067 0.00099 0.00112 0.00144 -0.00047 -0.00071 -0.00086 -0.00110 0.00250 0.00247 0.00259 0.00291 0.00289 0.00301 0.00012 0.00018 0.00020 0.00014 0.00021 0.00022 0.00011 0.00017 0.00019 -0.00010 -0.00012 -0.00012 -0.00015 -0.00017 -0.00017 -0.00013 -0.00015 -0.00014 -0.00048 -0.00029 -0.00042 -0.00022 -0.00049 -0.00030 -0.00017 -0.00020 0.00000 -0.00003 0.00018 0.00009 0.00001 -0.00008 -0.00003 0.00011 -0.00035 -0.00021 -0.00133 -0.00133 -0.00137 -0.00103 -0.00102 -0.00106 0.00009 0.00012 -0.00003 -0.00000 -0.00080 -0.00056 -0.00066 -0.00043 0.00004 0.00005 -0.00009 -0.00009 -0.00055 -0.00068 -0.00049 -0.00062 0.00001 -0.00000 0.00010 0.00008 -0.00003 -0.00001 -0.00004 -0.00002 -0.00057 -0.00050 -0.00078 -0.00071 -0.00064 -0.00057 0.00006 0.00016 -0.00002 0.00009 3.32427 2.55336 2.55742 2.53425 2.77470 2.52374 2.51682 2.73288 2.30365 2.31392 2.28801 2.29208 2.72962 2.63668 2.65595 2.60578 2.63492 2.79492 2.87708 2.88761 2.90608 2.61708 2.62592 2.54763 2.87392 2.06302 2.05875 2.06127 2.06336 2.06360 2.06241 2.64033 2.82482 2.64443 2.04601 2.72950 2.03780 2.62719 2.04694 2.63106 2.06125 2.05289 2.04793 2.04522 2.82382 2.06810 2.06915 2.51471 2.05602 2.04882 2.04772 2.08219 2.05681 2.03617 2.05982 2.18711 2.09916 2.16719 2.01335 1.92259 1.81718 1.91772 1.95888 1.95308 1.88936 2.07830 2.09324 2.11163 2.14422 2.06451 2.07445 2.12355 2.12715 2.03246 1.90002 1.94755 1.91213 1.90831 1.89828 1.89697 1.90864 1.91448 1.93046 1.90063 1.90468 1.90465 2.02325 2.07206 2.18778 2.09639 2.09970 2.08677 2.11126 2.17457 1.99733 2.10354 2.12880 2.05085 2.17826 1.94672 2.15607 2.08492 2.09792 2.10031 2.17475 1.95697 2.14889 2.11743 2.05431 2.11044 1.92162 1.88875 1.92751 1.90911 1.92243 1.89380 2.09031 2.09890 2.09398 1.87477 1.87043 1.94842 1.86724 1.95025 1.94816 1.90975 1.90163 1.89969 1.93214 1.94079 1.87903 2.20659 1.97613 2.10042 2.10835 2.13316 2.04166 -1.25757 2.92199 0.90189 -0.00893 -3.07523 0.12227 -3.08769 2.90290 0.78824 -1.25623 -1.52482 1.62110 1.62945 -1.50781 -0.02643 3.10847 3.10145 -0.04684 -0.01145 3.12339 -3.13916 -0.00431 -0.06285 3.07963 -3.11053 0.03196 -3.06934 0.07896 -0.01372 3.13459 1.62800 -2.56941 -0.49880 -1.42385 0.66193 2.73254 -0.96685 1.14089 -3.04069 1.04926 -3.12619 -1.02458 -3.10564 -0.99790 1.10371 1.09413 -3.10577 -1.00396 -0.98493 1.09835 -3.08303 3.13405 -1.06585 1.03596 0.60592 -2.60302 2.74748 -0.46146 -1.36804 1.70621 3.11708 0.00300 -0.02889 3.14021 3.13743 0.00411 0.00025 -3.13307 0.00774 -3.13388 -3.13475 0.00681 -0.96072 1.13927 -3.05372 2.18173 -2.00146 0.08873 -3.09302 0.02126 0.03404 -3.13486 2.24801 -0.81959 -0.87796 2.33762 3.08073 -0.01140 -0.07689 3.11417 -3.12368 0.01794 0.02494 -3.11662 0.02246 -3.11774 -3.12742 0.01557 -3.11072 0.02948 -0.01686 3.12334 -0.02922 3.12229 2.06686 -1.06482 -2.12833 1.02317 -3.13428 0.01310 -0.00324 -3.13905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.009040 0.001696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.007081e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 852 A 820 A 820 1313 852 122 122 3562.8461425408 50 50 50 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 -0.0640943361 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.737617 0.000000 10.788650 2.179855 0.000000 10.786581 2.166595 2.165701 0.000000 3.076509 10.403422 9.919228 10.467214 0.000000 5.655759 10.022706 9.102244 10.130446 2.647852 0.000000 6.391334 5.010531 5.168871 5.868069 5.786923 5.742298 0.000000 6.404054 5.722411 5.643648 4.881937 6.699542 7.353290 4.574570 0.000000 6.477448 11.952360 10.854582 11.796202 3.555275 2.254039 7.883786 8.705461 0.000000 4.185608 9.745349 8.954200 9.377925 2.257113 2.924731 5.882886 5.538755 3.410980 0.000000 5.967015 4.879457 4.906640 4.898245 5.809635 6.166287 2.284467 2.290340 7.961287 5.215198 0.000000 8.089331 2.905543 2.990089 3.628332 7.518124 7.199900 2.285964 4.054752 9.182629 7.003150 2.371490 0.000000 4.240579 11.519911 10.844277 11.543000 1.468355 2.375431 6.949822 7.913716 2.426549 2.757511 7.068309 8.629604 0.000000 4.522635 6.278425 6.313964 6.312070 4.613586 5.470960 2.695668 2.723290 7.180658 4.276684 1.444440 3.680446 5.967509 0.000000 8.680049 2.377699 2.381087 2.369469 8.270438 8.024997 3.524141 3.561161 9.843505 7.440396 2.713251 1.378934 9.388887 4.157511 0.000000 6.717635 4.208992 4.309514 4.770790 6.245823 6.220457 1.219036 3.587019 8.229496 5.920938 1.395272 1.394325 7.432652 2.417082 2.404992 0.000000 4.384060 12.566694 11.864620 12.395614 2.452448 3.673591 8.153492 8.420057 2.856478 3.103011 7.947357 9.714698 1.522508 6.777324 10.338213 8.509618 0.000000 4.705186 12.181730 11.627019 12.442790 2.363329 3.031777 7.370249 9.000345 3.275902 4.199563 7.883744 9.278955 1.528038 6.770135 10.192986 8.058472 2.532583 0.000000 2.759062 8.547575 8.275429 8.489899 2.349940 3.949781 4.321138 4.446049 5.287070 2.384721 3.725241 5.777476 3.734395 2.410767 6.350798 4.473081 4.407928 4.662534 0.000000 4.043178 7.215194 6.884239 7.124853 3.444592 4.227307 3.304439 3.408298 5.818655 2.920796 2.439027 4.459412 4.710659 1.384907 4.982873 3.225971 5.514397 5.653101 1.397187 0.000000 6.734748 4.662353 4.617646 4.110660 6.741195 7.102960 3.588758 1.224471 8.690336 5.759261 1.405486 2.831137 7.958715 2.443123 2.425171 2.487839 8.669442 8.930862 4.554902 3.301211 0.000000 8.144295 3.435404 3.369729 2.668642 7.977283 8.010784 4.033593 2.365132 9.653439 6.939284 2.396097 2.395019 9.133220 3.728087 1.348130 2.815118 9.915657 10.076959 5.889399 4.562254 1.444364 0.000000 5.492053 11.143943 10.213549 11.111647 2.461031 1.331910 6.850025 7.933578 1.210736 2.750665 7.028330 8.308688 1.537834 6.173806 9.046400 7.270362 2.535689 2.484309 4.255992 4.843139 7.867624 8.884123 0.000000 4.006340 6.884030 7.286462 7.051825 4.971210 6.334521 3.376019 3.326982 7.990222 5.039289 2.453617 4.531409 6.422250 1.389546 4.995128 3.286053 7.136524 7.076698 2.801622 2.414622 3.259986 4.528925 6.919513 0.000000 3.193135 9.570523 9.017826 9.429742 1.335502 2.898236 5.306112 5.515734 3.856224 1.212943 4.886390 6.744630 2.420617 3.741353 7.332447 5.520933 3.062431 3.625513 1.494795 2.452062 5.650613 6.907755 2.890363 4.292895 0.000000 1.759083 8.997140 9.036843 9.048049 2.985088 5.080928 4.769196 4.826165 6.345940 3.570550 4.209368 6.348370 4.423648 2.764973 6.922183 4.989314 4.939988 5.097670 1.399414 2.406159 5.029534 6.418253 5.281540 2.406933 2.571645 0.000000 9.014060 2.862171 3.060047 4.258486 8.239063 7.643150 2.688880 5.531138 9.735348 7.954740 3.702045 1.478999 9.264934 4.844908 2.525699 2.428763 10.485033 9.733944 6.763262 5.526734 4.308373 3.768196 8.862184 5.611641 7.638292 7.329141 0.000000 2.703644 8.263617 8.608786 8.415344 4.301666 6.172020 4.385342 4.356358 7.627325 4.751191 3.724131 5.831755 5.761692 2.400756 6.351656 4.516618 6.331865 6.336798 2.428765 2.786347 4.505627 5.847500 6.539154 1.390259 3.834409 1.392278 6.837822 0.000000 10.200087 1.351200 1.353332 1.341117 9.712645 9.260478 4.773573 4.836300 11.062293 8.819628 4.233756 2.490291 10.776150 5.677807 1.520769 3.783654 11.748138 11.566616 7.851974 6.473556 3.816327 2.471679 10.326717 6.475503 8.779298 8.442224 2.932522 7.845412 0.000000 6.969811 9.737023 8.559885 9.798329 4.034860 1.446122 5.950921 7.622475 2.716963 3.750476 6.421489 7.071335 3.734831 6.030605 7.846336 6.327992 4.875877 4.355972 4.940121 4.859131 7.258231 7.949420 2.380079 7.092205 4.015686 6.195242 7.394231 7.165950 8.920403 0.000000 7.250985 8.393389 7.234983 8.606685 4.624770 2.400358 4.826440 6.989931 4.167056 4.319196 5.532332 5.803497 4.739961 5.411395 6.650145 5.202944 6.001812 5.281483 4.928321 4.477721 6.419689 6.934862 3.630091 6.561738 4.427286 6.172534 5.992130 6.894946 7.643034 1.494332 0.000000 6.580437 7.508430 6.635892 7.908696 4.335875 2.781123 3.548637 6.235496 4.907016 4.300902 4.508444 4.791603 4.830221 4.388633 5.780424 4.060403 6.180673 5.291593 4.229629 3.652859 5.564450 6.124579 4.089403 5.475233 4.108021 5.349910 4.984212 5.894225 6.872570 2.522959 1.330732 0.000000 3.772636 12.902963 12.365953 12.776592 2.649682 4.473365 8.394655 8.592808 3.920723 3.667720 8.164009 10.054564 2.141133 6.883492 10.685933 8.780469 1.091697 2.762665 4.473090 5.736973 8.902243 10.219139 3.470909 7.028910 3.365365 4.688993 10.856908 6.051677 12.142070 5.778843 6.793772 6.804163 0.000000 4.523415 12.275344 11.494521 11.925696 2.768082 3.866944 8.136345 7.866839 2.949681 2.558277 7.649880 9.490161 2.173698 6.537004 9.981812 8.337656 1.089436 3.485650 4.240576 5.245952 8.216559 9.456015 2.780222 6.983500 2.876392 4.897562 10.369283 6.269325 11.374212 4.911777 6.005830 6.230412 1.779448 0.000000 5.400623 13.451140 12.654649 13.281681 3.391883 4.080489 9.034963 9.421381 2.723505 3.979579 8.922944 10.595144 2.149340 7.797306 11.239417 9.424977 1.090767 2.761922 5.455026 6.506680 9.648949 10.855462 2.798038 8.198682 4.065007 6.014475 11.302863 7.404713 12.616384 5.141988 6.423543 6.772345 1.774210 1.771514 0.000000 4.184061 12.585945 12.190491 12.877012 2.607092 3.985710 7.694688 9.213826 4.227152 4.660899 8.158704 9.690913 2.152482 6.933109 10.601272 8.401707 2.742922 1.091882 4.774791 5.922659 9.211357 10.430339 3.439131 7.026699 3.923891 4.907867 10.189665 6.113200 12.021828 5.366749 6.197931 6.050064 2.522308 3.753473 3.061511 0.000000 5.696291 13.053253 12.388369 13.293164 3.330492 3.462873 8.298174 9.935030 3.132177 4.882075 8.844347 10.159448 2.156828 7.777655 11.072919 8.986923 2.799426 1.092009 5.662054 6.611144 9.866831 10.978552 2.718467 8.142519 4.504900 6.155599 10.563659 7.416115 12.410236 4.592470 5.694817 5.915759 3.155161 3.789155 2.583702 1.776815 0.000000 4.974227 11.551270 11.041108 11.968828 2.581189 2.764572 6.690310 8.844424 3.653371 4.468906 7.483527 8.670175 2.167866 6.464731 9.679974 7.484130 3.477880 1.091374 4.622833 5.438825 8.630756 9.696462 2.717706 6.810180 3.789641 5.095705 8.993990 6.204631 11.012480 4.011155 4.715261 4.610274 3.742572 4.317912 3.774029 1.778875 1.778971 0.000000 4.905991 7.063301 6.415211 6.863364 3.674523 3.772027 3.444605 3.594487 5.351282 2.698565 2.653564 4.307955 4.705322 2.145560 4.790895 3.270010 5.556768 5.745067 2.148719 1.082696 3.377428 4.446190 4.492108 3.394783 2.616100 3.388859 5.329593 3.869038 6.198066 4.128580 3.683821 3.037363 5.975330 5.212293 6.459280 6.198554 6.600059 5.508665 0.000000 8.861081 3.708681 3.592092 2.317135 8.791155 8.846883 5.111483 2.638192 10.359595 7.578285 3.371778 3.378175 9.923171 4.597093 2.125997 3.893273 10.606351 10.946192 6.668945 5.384412 2.165113 1.078355 9.656371 5.321087 7.650998 7.179063 4.650355 6.598107 2.685714 8.743999 7.780160 7.063498 10.913373 10.064693 11.542854 11.297280 11.834170 10.622555 5.242890 0.000000 4.854624 6.446904 7.157228 6.723084 6.028196 7.332569 3.567456 3.449443 9.049509 6.100382 2.673901 4.437454 7.483502 2.149075 4.809588 3.373624 8.205822 8.076888 3.884780 3.393812 3.299536 4.379663 7.972764 1.083191 5.375443 3.391722 5.484534 2.151148 6.197802 8.027710 7.377698 6.227160 8.063239 8.056121 9.269652 7.991675 9.150680 7.760798 4.285767 5.120421 0.000000 9.238395 2.862751 3.738613 4.623697 8.737390 8.350024 2.972845 5.974913 10.499489 8.642872 4.135884 2.118136 9.835710 5.200582 3.063780 2.876741 11.069526 10.207503 7.211951 6.051670 4.774498 4.259662 9.560189 5.721764 8.206721 7.592609 1.090759 6.942445 3.363710 8.218411 6.838779 5.738571 11.356451 11.008072 11.917242 10.576323 11.076905 9.435688 6.023341 5.111877 5.421154 0.000000 8.691172 3.928442 3.800713 5.208612 7.644363 6.862923 2.372181 5.930640 9.000685 7.515001 3.892735 2.090884 8.581502 4.813173 3.327492 2.536412 9.877008 8.956801 6.428357 5.281424 4.743137 4.448850 8.127286 5.645184 7.167479 7.071253 1.086325 6.740670 3.887457 6.586440 5.158990 4.141044 10.285330 9.838185 10.641267 9.459612 9.742361 8.162772 5.024296 5.401746 5.684049 1.776625 0.000000 9.964268 2.479093 2.296293 3.869475 9.048752 8.238878 3.703908 6.042557 10.259671 8.594925 4.461596 2.116841 10.002157 5.703873 2.688154 3.315007 11.210683 10.519749 7.604686 6.315574 4.831162 4.019066 9.471109 6.555200 8.396846 8.260529 1.083758 7.808845 2.544417 7.820308 6.378374 5.532806 11.649984 11.045836 11.993242 11.041230 11.300868 9.783536 5.987048 4.734376 6.427100 1.782903 1.761267 0.000000 2.819909 8.882737 9.421832 9.100799 5.027619 7.084480 5.174663 5.094251 8.473386 5.670354 4.600134 6.617129 6.454631 3.384989 7.114472 5.344053 6.926890 6.898116 3.406505 3.868455 5.302857 6.601247 7.379616 2.149534 4.715676 2.148363 7.576929 1.082288 8.569990 8.147271 7.905988 6.881585 6.495089 6.926094 7.988087 6.519266 7.976945 6.800687 4.951130 7.303107 2.482777 7.554960 7.525052 8.575070 0.000000 7.248511 9.928503 8.603072 9.752605 4.377278 2.077852 6.474200 7.496724 2.559026 3.534973 6.596811 7.343549 4.014281 6.250486 7.948130 6.665455 4.878879 4.908508 5.140964 5.020326 7.247008 7.925012 2.571315 7.381475 4.122053 6.472260 7.801711 7.477811 8.993149 1.094386 2.141748 3.221146 5.861735 4.695462 5.111432 5.901787 5.090777 4.768026 4.181024 8.617527 8.334910 8.694869 7.090898 8.152210 8.488563 0.000000 7.728300 10.541248 9.327668 10.694162 4.706343 2.076759 6.761357 8.704536 2.824912 4.683778 7.428382 7.929269 4.147091 7.043606 8.761613 7.230968 5.270873 4.481850 5.896840 5.894060 8.304560 8.947858 2.752297 8.061946 4.908149 7.087022 8.106853 8.084711 9.771350 1.094964 2.148275 3.244769 6.197979 5.443459 5.334060 5.552956 4.486676 4.098790 5.201924 9.753750 8.988993 8.912834 7.225623 8.494319 9.029760 1.767349 0.000000 8.300790 8.311456 6.947909 8.496381 5.688624 3.371501 5.327864 7.445309 4.843797 5.188031 6.035302 5.956379 5.734813 6.134699 6.729490 5.600235 6.936170 6.274043 5.891402 5.297287 6.805747 7.118164 4.506566 7.357852 5.422343 7.160223 6.011312 7.813247 7.539174 2.167717 1.087988 2.101811 7.781203 6.882615 7.287412 7.226074 6.595804 5.706222 4.409471 7.905332 8.108538 6.930429 5.189893 6.217078 8.840636 2.528173 2.521674 0.000000 7.200785 6.589159 5.758581 7.154747 5.249825 3.865257 2.968739 6.098954 5.974677 5.156598 4.198675 3.988234 5.864921 4.391624 5.055993 3.466821 7.212053 6.282729 4.791842 3.971574 5.252940 5.599823 5.171542 5.494145 4.936547 5.819974 3.993024 6.130585 6.038108 3.499017 2.103336 1.084179 7.791585 7.233667 7.838182 6.985843 6.935805 5.540045 3.389384 6.564512 6.090283 4.770753 3.107112 4.504657 7.098098 4.119801 4.142190 2.435693 0.000000 5.558498 7.817196 7.182222 8.238449 3.438512 2.476910 3.333076 5.999448 4.705952 3.775214 4.261004 4.969721 4.122692 3.824032 5.989495 3.974043 5.502898 4.540124 3.367712 3.023143 5.431010 6.205181 3.699054 4.751972 3.323226 4.392584 5.300567 4.998436 7.229042 2.810276 2.117201 1.083607 6.005524 5.629482 6.185212 5.184466 5.297919 3.865987 2.679994 7.175501 5.574185 5.923742 4.512191 6.008806 5.952416 3.550901 3.580074 3.079927 1.848124 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4339,-3.346,-.5227;6.6216,.4141,-.7362;5.8653,2.0226,.5258;6.5737,.1804,1.4172;-3.7468,-.2965,-.263;-3.2067,2.2939,-.1649;1.7744,.0693,-1.9575;2.2848,-2.062,2.0579;-4.9461,2.7103,1.2069;-2.7983,.1153,1.7433;2.0136,-.9807,.0572;3.7169,.4254,-.8062;-4.8734,.609,-.0043;.6915,-1.544,-.089;4.4968,.0896,.2803;2.457,-.1487,-.9713;-5.8143,-.0048,1.0234;-5.5383,.7762,-1.3699;-1.6918,-1.3348,.2072;-.401,-.8236,.364;2.7529,-1.3206,1.2032;4.0717,-.7343,1.2591;-4.3479,1.982,.447;.5315,-2.7947,-.673;-2.8052,-.452,.6712;-1.8488,-2.5977,-.3748;4.1665,1.2964,-1.9137;-.745,-3.3298,-.8041;5.8959,.6783,.3725;-2.555,3.5293,.2098;-1.1587,3.5359,-.3223;-.5691,2.5584,-1.0062;-6.1273,-.9897,.6714;-5.3345,-.1051,1.9963;-6.6974,.626,1.1325;-5.9119,-.1912,-1.7115;-6.3771,1.4706,-1.2882;-4.8245,1.162,-2.0999;-.2634,.1495,.8184;4.6913,-.982,2.1062;1.3956,-3.3507,-1.0157;4.5789,.6919,-2.7226;3.3071,1.8509,-2.2799;4.9078,2.0042,-1.5613;-.8827,-4.3122,-1.2367;-2.5537,3.6139,1.3009;-3.1341,4.3692,-.1878;-.6156,4.4498,-.0908;.4561,2.6577,-1.3447;-1.0819,1.6369,-1.2552; 0.2286823 0.0664514 0.0571433 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= 820 RedAO= T EigKep= 1.39D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.41D-07 NBFU= 816 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= 828 827 828 828 828 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.15221460584 -2094.15221460584 -0.000000000005 -2094.15221461 2 2.087001580211e+03 -1.204853137010e+04 4.304589347325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 15538 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= 710000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 8.47D-14 1.00D-09 XBig12= 2.90D+02 6.24D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 8.47D-14 1.00D-09 XBig12= 6.25D+01 1.08D+00. 150 vectors produced by pass 2 Test12= 8.47D-14 1.00D-09 XBig12= 5.83D-01 5.63D-02. 150 vectors produced by pass 3 Test12= 8.47D-14 1.00D-09 XBig12= 2.96D-03 4.05D-03. 150 vectors produced by pass 4 Test12= 8.47D-14 1.00D-09 XBig12= 9.33D-06 2.41D-04. 139 vectors produced by pass 5 Test12= 8.47D-14 1.00D-09 XBig12= 1.87D-08 8.14D-06. 70 vectors produced by pass 6 Test12= 8.47D-14 1.00D-09 XBig12= 3.26D-11 3.42D-07. 3 vectors produced by pass 7 Test12= 8.47D-14 1.00D-09 XBig12= 4.70D-14 2.13D-08. 1 vectors produced by pass 8 Test12= 8.47D-14 1.00D-09 XBig12= 7.75D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 963 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.002 19.357 362.367 -10.623 1.585 329.305 451.148 17.367 405.408 -13.388 6.856 394.776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96126.300S 2023-03-28T07:58:18.000 -101.56593 -24.74112 -24.73887 -24.73871 -19.18540 -19.18128 -19.13324 -19.12906 -19.12470 -19.12236 -14.40720 -14.39616 -10.46443 -10.34236 -10.32852 -10.31956 -10.31155 -10.28365 -10.26616 -10.26126 -10.23998 -10.23615 -10.21971 -10.21582 -10.20786 -10.20524 -10.20281 -10.20122 -10.18234 -10.17011 -10.16443 -10.16434 -9.48069 -7.24536 -7.23557 -7.23500 -1.34855 -1.26039 -1.25744 -1.13781 -1.11929 -1.10463 -1.07073 -1.04408 -1.04014 -1.00549 -0.97211 -0.91241 -0.85786 -0.84295 -0.83233 -0.80176 -0.79008 -0.78069 -0.74662 -0.73695 -0.71896 -0.70355 -0.69548 -0.68272 -0.66966 -0.64358 -0.63731 -0.63052 -0.62626 -0.62407 -0.61059 -0.58614 -0.57511 -0.56741 -0.54899 -0.52734 -0.52201 -0.51353 -0.50993 -0.50712 -0.50337 -0.50087 -0.49848 -0.49264 -0.48341 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0.60074 0.61053 0.61807 0.62394 0.62924 0.63255 0.63969 0.64147 0.64841 0.65064 0.65465 0.65723 0.66305 0.66457 0.67360 0.67721 0.68252 0.68356 0.68642 0.69399 0.69568 0.69770 0.70259 0.70989 0.71067 0.71246 0.72017 0.72221 0.72489 0.73067 0.73333 0.73765 0.74380 0.74504 0.75179 0.75673 0.76101 0.76471 0.76954 0.77539 0.77863 0.78041 0.78450 0.79559 0.79734 0.80402 0.81014 0.81396 0.82582 0.83235 0.84439 0.84720 0.85553 0.86416 0.86485 0.87718 0.87871 0.88964 0.89421 0.89646 0.90843 0.91020 0.91424 0.91855 0.92533 0.93281 0.93933 0.94541 0.94739 0.94899 0.95495 0.95919 0.96115 0.97550 0.98672 0.99663 0.99907 1.00340 1.01230 1.02053 1.03888 1.04122 1.05337 1.05847 1.06614 1.07649 1.08075 1.08858 1.10409 1.10882 1.11278 1.11874 1.12994 1.13178 1.13857 1.14801 1.15090 1.15840 1.16005 1.16832 1.17484 1.17721 1.18779 1.20138 1.20878 1.21587 1.21724 1.22698 1.23400 1.24132 1.24908 1.25326 1.26146 1.26297 1.27260 1.28198 1.28464 1.29479 1.30394 1.30935 1.31891 1.32602 1.33399 1.33700 1.34607 1.35615 1.36736 1.36992 1.38074 1.38796 1.39461 1.40258 1.40773 1.41433 1.41791 1.43181 1.43529 1.44252 1.44601 1.45089 1.45935 1.46097 1.47034 1.47414 1.47836 1.48610 1.49192 1.49310 1.49762 1.50513 1.50793 1.51575 1.51860 1.52206 1.52400 1.52571 1.53528 1.54602 1.54944 1.55522 1.55876 1.56658 1.57396 1.58058 1.58296 1.58744 1.59087 1.59906 1.59985 1.60590 1.60746 1.62045 1.62257 1.62824 1.63648 1.64354 1.64733 1.65826 1.66606 1.66966 1.67463 1.67615 1.68895 1.69172 1.70096 1.71116 1.71790 1.72271 1.72563 1.73480 1.73549 1.74099 1.74706 1.76068 1.77345 1.78769 1.79638 1.80180 1.80323 1.81673 1.82068 1.82871 1.83392 1.83717 1.84996 1.85273 1.85751 1.87162 1.88544 1.88872 1.89113 1.90523 1.91365 1.92112 1.93183 1.93671 1.93892 1.94046 1.94330 1.95317 1.96075 1.97425 1.98350 1.98965 1.99544 2.00769 2.01591 2.01924 2.02576 2.04100 2.04414 2.06262 2.06464 2.07633 2.07913 2.09952 2.10858 2.11126 2.11692 2.13364 2.13642 2.14391 2.15437 2.15661 2.16302 2.17656 2.19243 2.21072 2.21338 2.22247 2.23554 2.25211 2.26557 2.28403 2.29844 2.30951 2.32528 2.32677 2.33908 2.35308 2.36027 2.38012 2.38797 2.40421 2.42677 2.44491 2.46117 2.46552 2.47471 2.47906 2.48399 2.49185 2.49547 2.50385 2.52349 2.53227 2.54519 2.54773 2.55197 2.55744 2.56980 2.57473 2.57961 2.58929 2.61281 2.61602 2.62068 2.62558 2.64442 2.65138 2.65942 2.66468 2.66864 2.67679 2.68689 2.68999 2.69877 2.70740 2.72055 2.72800 2.73651 2.74732 2.75610 2.76238 2.76418 2.77117 2.77606 2.77967 2.78725 2.80350 2.81195 2.82164 2.82912 2.83761 2.84185 2.85043 2.85530 2.86390 2.87669 2.88593 2.88808 2.89425 2.91066 2.91224 2.92409 2.93260 2.93558 2.93825 2.95640 2.96240 2.98452 2.98785 2.99179 3.00590 3.01134 3.01581 3.01869 3.02783 3.03650 3.03863 3.06275 3.07097 3.09150 3.09771 3.13535 3.14595 3.16391 3.17482 3.20079 3.21398 3.22785 3.23938 3.24588 3.25279 3.27043 3.28255 3.30692 3.32169 3.34142 3.35205 3.35353 3.37403 3.39480 3.40061 3.43698 3.46696 3.48881 3.48927 3.51472 3.54255 3.55226 3.57547 3.59179 3.59793 3.61791 3.62397 3.62587 3.68038 3.68890 3.70573 3.72291 3.72662 3.72892 3.74647 3.75547 3.75952 3.76639 3.78254 3.79527 3.80292 3.80659 3.81798 3.83628 3.84016 3.85546 3.86825 3.88000 3.88794 3.89918 3.92127 3.95262 3.96014 3.96855 3.99300 4.01801 4.05701 4.06971 4.08684 4.08861 4.11067 4.13955 4.15526 4.16125 4.18748 4.19112 4.22657 4.23513 4.29901 4.32314 4.36940 4.65174 4.72952 4.84193 4.88841 4.91280 4.94011 5.01013 5.07850 5.08489 5.10480 5.13326 5.14568 5.17680 5.18376 5.22497 5.26875 5.27524 5.35744 5.38214 5.40612 5.62599 5.68542 5.79792 5.84157 5.88546 5.92086 6.29515 6.33263 6.34550 6.37318 6.38911 6.42257 6.46924 6.70635 6.75304 9.81472 23.49775 23.56395 23.72065 23.75288 23.78198 23.85353 23.85566 23.88189 23.89271 23.90742 23.92362 23.96089 23.96244 23.97364 23.99272 24.03513 24.08205 24.15746 24.16832 24.28055 25.89248 26.29247 26.70999 35.56810 35.58691 49.91804 49.93768 50.01331 50.03016 50.03266 50.04787 66.72721 66.74813 66.81853 215.81453 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 50 Cl F F F O O O O O O N N 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 0.476600 -0.080118 -0.067515 -0.141625 0.274242 -0.046383 -0.295747 -0.315228 -0.327426 -0.201367 0.606497 -0.025526 0.004304 -1.432058 0.171172 -0.252752 -0.404569 -0.397097 0.564973 -0.094495 0.043762 -0.368065 -0.134380 0.375997 -0.807824 -0.001637 -0.222692 -0.140397 0.514713 -0.161739 -0.084893 -0.446083 0.183123 0.199434 0.180201 0.187474 0.188181 0.189740 0.184309 0.196518 0.174260 0.220179 0.204040 0.189550 0.186901 0.205281 0.210108 0.170727 0.167003 0.180326 -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 28 29 30 31 32 Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C 0.476600 -0.080118 -0.067515 -0.141625 0.274242 -0.046383 -0.295747 -0.315228 -0.327426 -0.201367 0.606497 -0.025526 0.004304 -1.432058 0.171172 -0.252752 0.158189 0.168298 0.564973 0.089814 0.043762 -0.171547 -0.134380 0.550257 -0.807824 -0.001637 0.391077 0.046503 0.514713 0.253650 0.085834 -0.098753 -0.00000 1.79788016e+00 6.64293555e-01 -2.19636014e+00 4.36001748e+02 1.93565843e+01 3.62366808e+02 -1.06228870e+01 1.58482679e+00 3.29305136e+02 -7.9318 -0.3756 -0.0010 -0.0006 0.0009 6.7891 12.1184 15.3449 25.3049 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5889 14.7992 25.2120 36.5225 42.0294 49.4985 53.8847 61.6153 71.8161 80.0820 84.1230 97.2936 109.3384 125.3380 129.0218 145.6385 150.0111 152.0463 170.5584 185.2125 194.0452 207.9045 225.2014 234.6098 250.6976 255.1903 270.2751 286.0649 296.6809 308.4817 316.4157 327.8946 339.5012 355.2682 357.1559 360.5362 412.8820 419.0166 426.7167 441.9227 463.4669 482.1553 506.1932 515.2726 524.6826 528.7094 537.1625 570.5622 584.1672 603.7398 623.1420 635.6928 680.1674 690.6780 709.8527 719.5413 725.7444 732.9731 758.4715 770.5007 771.3980 793.6302 822.6064 838.2571 858.2279 859.1043 882.4839 896.0812 928.0244 932.9013 949.1245 958.2382 960.8937 972.9970 982.6218 998.4205 1013.9701 1037.4863 1038.5955 1053.1977 1060.4601 1078.9161 1089.4056 1107.9474 1127.3786 1141.2057 1143.2313 1155.3685 1173.0618 1190.1340 1195.0736 1216.9031 1229.6834 1250.2712 1256.6365 1270.4453 1278.7858 1288.0525 1301.7606 1309.1671 1316.7944 1328.4725 1388.6845 1404.4419 1410.9730 1420.5241 1432.1009 1441.0230 1449.5594 1470.2458 1472.4794 1476.3344 1478.2894 1484.9062 1500.3584 1500.4153 1503.2168 1510.9902 1612.6457 1640.0769 1657.4829 1678.8989 1700.0879 1725.6572 1728.9760 1746.4007 3037.5269 3044.2071 3055.5520 3075.2148 3076.9187 3120.7168 3125.7686 3128.9267 3137.4311 3142.1845 3148.3839 3162.1760 3196.6731 3205.9378 3206.4306 3210.9915 3229.8039 3252.2505 7.2871 5.0036 8.7657 5.5897 8.4580 4.5272 3.8575 4.5736 2.5682 4.1842 3.2307 3.9900 6.7726 6.0619 7.3440 7.4796 4.7490 3.7931 5.9589 4.2664 2.3065 8.1171 1.1546 4.8187 2.5303 3.9955 2.5272 2.5288 3.7873 10.9110 7.5771 6.2517 3.4283 6.5458 4.9706 7.5976 5.5636 4.4207 3.7093 5.2375 5.2072 7.7097 5.9432 4.3406 10.3974 11.2606 13.6083 1.2318 4.2325 3.5439 7.5892 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Gaussian 16 28-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 456.67200959999974 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction butafenacil CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 1 1 0 0 0 0 0 0 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 852 A 820 A 820 1313 852 122 122 3562.8461425408 50 50 50 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 -0.0640943361 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.737617 0.000000 10.788650 2.179855 0.000000 10.786581 2.166595 2.165701 0.000000 3.076509 10.403422 9.919228 10.467214 0.000000 5.655759 10.022706 9.102244 10.130446 2.647852 0.000000 6.391334 5.010531 5.168871 5.868069 5.786923 5.742298 0.000000 6.404054 5.722411 5.643648 4.881937 6.699542 7.353290 4.574570 0.000000 6.477448 11.952360 10.854582 11.796202 3.555275 2.254039 7.883786 8.705461 0.000000 4.185608 9.745349 8.954200 9.377925 2.257113 2.924731 5.882886 5.538755 3.410980 0.000000 5.967015 4.879457 4.906640 4.898245 5.809635 6.166287 2.284467 2.290340 7.961287 5.215198 0.000000 8.089331 2.905543 2.990089 3.628332 7.518124 7.199900 2.285964 4.054752 9.182629 7.003150 2.371490 0.000000 4.240579 11.519911 10.844277 11.543000 1.468355 2.375431 6.949822 7.913716 2.426549 2.757511 7.068309 8.629604 0.000000 4.522635 6.278425 6.313964 6.312070 4.613586 5.470960 2.695668 2.723290 7.180658 4.276684 1.444440 3.680446 5.967509 0.000000 8.680049 2.377699 2.381087 2.369469 8.270438 8.024997 3.524141 3.561161 9.843505 7.440396 2.713251 1.378934 9.388887 4.157511 0.000000 6.717635 4.208992 4.309514 4.770790 6.245823 6.220457 1.219036 3.587019 8.229496 5.920938 1.395272 1.394325 7.432652 2.417082 2.404992 0.000000 4.384060 12.566694 11.864620 12.395614 2.452448 3.673591 8.153492 8.420057 2.856478 3.103011 7.947357 9.714698 1.522508 6.777324 10.338213 8.509618 0.000000 4.705186 12.181730 11.627019 12.442790 2.363329 3.031777 7.370249 9.000345 3.275902 4.199563 7.883744 9.278955 1.528038 6.770135 10.192986 8.058472 2.532583 0.000000 2.759062 8.547575 8.275429 8.489899 2.349940 3.949781 4.321138 4.446049 5.287070 2.384721 3.725241 5.777476 3.734395 2.410767 6.350798 4.473081 4.407928 4.662534 0.000000 4.043178 7.215194 6.884239 7.124853 3.444592 4.227307 3.304439 3.408298 5.818655 2.920796 2.439027 4.459412 4.710659 1.384907 4.982873 3.225971 5.514397 5.653101 1.397187 0.000000 6.734748 4.662353 4.617646 4.110660 6.741195 7.102960 3.588758 1.224471 8.690336 5.759261 1.405486 2.831137 7.958715 2.443123 2.425171 2.487839 8.669442 8.930862 4.554902 3.301211 0.000000 8.144295 3.435404 3.369729 2.668642 7.977283 8.010784 4.033593 2.365132 9.653439 6.939284 2.396097 2.395019 9.133220 3.728087 1.348130 2.815118 9.915657 10.076959 5.889399 4.562254 1.444364 0.000000 5.492053 11.143943 10.213549 11.111647 2.461031 1.331910 6.850025 7.933578 1.210736 2.750665 7.028330 8.308688 1.537834 6.173806 9.046400 7.270362 2.535689 2.484309 4.255992 4.843139 7.867624 8.884123 0.000000 4.006340 6.884030 7.286462 7.051825 4.971210 6.334521 3.376019 3.326982 7.990222 5.039289 2.453617 4.531409 6.422250 1.389546 4.995128 3.286053 7.136524 7.076698 2.801622 2.414622 3.259986 4.528925 6.919513 0.000000 3.193135 9.570523 9.017826 9.429742 1.335502 2.898236 5.306112 5.515734 3.856224 1.212943 4.886390 6.744630 2.420617 3.741353 7.332447 5.520933 3.062431 3.625513 1.494795 2.452062 5.650613 6.907755 2.890363 4.292895 0.000000 1.759083 8.997140 9.036843 9.048049 2.985088 5.080928 4.769196 4.826165 6.345940 3.570550 4.209368 6.348370 4.423648 2.764973 6.922183 4.989314 4.939988 5.097670 1.399414 2.406159 5.029534 6.418253 5.281540 2.406933 2.571645 0.000000 9.014060 2.862171 3.060047 4.258486 8.239063 7.643150 2.688880 5.531138 9.735348 7.954740 3.702045 1.478999 9.264934 4.844908 2.525699 2.428763 10.485033 9.733944 6.763262 5.526734 4.308373 3.768196 8.862184 5.611641 7.638292 7.329141 0.000000 2.703644 8.263617 8.608786 8.415344 4.301666 6.172020 4.385342 4.356358 7.627325 4.751191 3.724131 5.831755 5.761692 2.400756 6.351656 4.516618 6.331865 6.336798 2.428765 2.786347 4.505627 5.847500 6.539154 1.390259 3.834409 1.392278 6.837822 0.000000 10.200087 1.351200 1.353332 1.341117 9.712645 9.260478 4.773573 4.836300 11.062293 8.819628 4.233756 2.490291 10.776150 5.677807 1.520769 3.783654 11.748138 11.566616 7.851974 6.473556 3.816327 2.471679 10.326717 6.475503 8.779298 8.442224 2.932522 7.845412 0.000000 6.969811 9.737023 8.559885 9.798329 4.034860 1.446122 5.950921 7.622475 2.716963 3.750476 6.421489 7.071335 3.734831 6.030605 7.846336 6.327992 4.875877 4.355972 4.940121 4.859131 7.258231 7.949420 2.380079 7.092205 4.015686 6.195242 7.394231 7.165950 8.920403 0.000000 7.250985 8.393389 7.234983 8.606685 4.624770 2.400358 4.826440 6.989931 4.167056 4.319196 5.532332 5.803497 4.739961 5.411395 6.650145 5.202944 6.001812 5.281483 4.928321 4.477721 6.419689 6.934862 3.630091 6.561738 4.427286 6.172534 5.992130 6.894946 7.643034 1.494332 0.000000 6.580437 7.508430 6.635892 7.908696 4.335875 2.781123 3.548637 6.235496 4.907016 4.300902 4.508444 4.791603 4.830221 4.388633 5.780424 4.060403 6.180673 5.291593 4.229629 3.652859 5.564450 6.124579 4.089403 5.475233 4.108021 5.349910 4.984212 5.894225 6.872570 2.522959 1.330732 0.000000 3.772636 12.902963 12.365953 12.776592 2.649682 4.473365 8.394655 8.592808 3.920723 3.667720 8.164009 10.054564 2.141133 6.883492 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9.211357 10.430339 3.439131 7.026699 3.923891 4.907867 10.189665 6.113200 12.021828 5.366749 6.197931 6.050064 2.522308 3.753473 3.061511 0.000000 5.696291 13.053253 12.388369 13.293164 3.330492 3.462873 8.298174 9.935030 3.132177 4.882075 8.844347 10.159448 2.156828 7.777655 11.072919 8.986923 2.799426 1.092009 5.662054 6.611144 9.866831 10.978552 2.718467 8.142519 4.504900 6.155599 10.563659 7.416115 12.410236 4.592470 5.694817 5.915759 3.155161 3.789155 2.583702 1.776815 0.000000 4.974227 11.551270 11.041108 11.968828 2.581189 2.764572 6.690310 8.844424 3.653371 4.468906 7.483527 8.670175 2.167866 6.464731 9.679974 7.484130 3.477880 1.091374 4.622833 5.438825 8.630756 9.696462 2.717706 6.810180 3.789641 5.095705 8.993990 6.204631 11.012480 4.011155 4.715261 4.610274 3.742572 4.317912 3.774029 1.778875 1.778971 0.000000 4.905991 7.063301 6.415211 6.863364 3.674523 3.772027 3.444605 3.594487 5.351282 2.698565 2.653564 4.307955 4.705322 2.145560 4.790895 3.270010 5.556768 5.745067 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8.704536 2.824912 4.683778 7.428382 7.929269 4.147091 7.043606 8.761613 7.230968 5.270873 4.481850 5.896840 5.894060 8.304560 8.947858 2.752297 8.061946 4.908149 7.087022 8.106853 8.084711 9.771350 1.094964 2.148275 3.244769 6.197979 5.443459 5.334060 5.552956 4.486676 4.098790 5.201924 9.753750 8.988993 8.912834 7.225623 8.494319 9.029760 1.767349 0.000000 8.300790 8.311456 6.947909 8.496381 5.688624 3.371501 5.327864 7.445309 4.843797 5.188031 6.035302 5.956379 5.734813 6.134699 6.729490 5.600235 6.936170 6.274043 5.891402 5.297287 6.805747 7.118164 4.506566 7.357852 5.422343 7.160223 6.011312 7.813247 7.539174 2.167717 1.087988 2.101811 7.781203 6.882615 7.287412 7.226074 6.595804 5.706222 4.409471 7.905332 8.108538 6.930429 5.189893 6.217078 8.840636 2.528173 2.521674 0.000000 7.200785 6.589159 5.758581 7.154747 5.249825 3.865257 2.968739 6.098954 5.974677 5.156598 4.198675 3.988234 5.864921 4.391624 5.055993 3.466821 7.212053 6.282729 4.791842 3.971574 5.252940 5.599823 5.171542 5.494145 4.936547 5.819974 3.993024 6.130585 6.038108 3.499017 2.103336 1.084179 7.791585 7.233667 7.838182 6.985843 6.935805 5.540045 3.389384 6.564512 6.090283 4.770753 3.107112 4.504657 7.098098 4.119801 4.142190 2.435693 0.000000 5.558498 7.817196 7.182222 8.238449 3.438512 2.476910 3.333076 5.999448 4.705952 3.775214 4.261004 4.969721 4.122692 3.824032 5.989495 3.974043 5.502898 4.540124 3.367712 3.023143 5.431010 6.205181 3.699054 4.751972 3.323226 4.392584 5.300567 4.998436 7.229042 2.810276 2.117201 1.083607 6.005524 5.629482 6.185212 5.184466 5.297919 3.865987 2.679994 7.175501 5.574185 5.923742 4.512191 6.008806 5.952416 3.550901 3.580074 3.079927 1.848124 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4339,-3.346,-.5227;6.6216,.4141,-.7362;5.8653,2.0226,.5258;6.5737,.1804,1.4172;-3.7468,-.2965,-.263;-3.2067,2.2939,-.1649;1.7744,.0693,-1.9575;2.2848,-2.062,2.0579;-4.9461,2.7103,1.2069;-2.7983,.1153,1.7433;2.0136,-.9807,.0572;3.7169,.4254,-.8062;-4.8734,.609,-.0043;.6915,-1.544,-.089;4.4968,.0896,.2803;2.457,-.1487,-.9713;-5.8143,-.0048,1.0234;-5.5383,.7762,-1.3699;-1.6918,-1.3348,.2072;-.401,-.8236,.364;2.7529,-1.3206,1.2032;4.0717,-.7343,1.2591;-4.3479,1.982,.447;.5315,-2.7947,-.673;-2.8052,-.452,.6712;-1.8488,-2.5977,-.3748;4.1665,1.2964,-1.9137;-.745,-3.3298,-.8041;5.8959,.6783,.3725;-2.555,3.5293,.2098;-1.1587,3.5359,-.3223;-.5691,2.5584,-1.0062;-6.1273,-.9897,.6714;-5.3345,-.1051,1.9963;-6.6974,.626,1.1325;-5.9119,-.1912,-1.7115;-6.3771,1.4706,-1.2882;-4.8245,1.162,-2.0999;-.2634,.1495,.8184;4.6913,-.982,2.1062;1.3956,-3.3507,-1.0157;4.5789,.6919,-2.7226;3.3071,1.8509,-2.2799;4.9078,2.0042,-1.5613;-.8827,-4.3122,-1.2367;-2.5537,3.6139,1.3009;-3.1341,4.3692,-.1878;-.6156,4.4498,-.0908;.4561,2.6577,-1.3447;-1.0819,1.6369,-1.2552; 0.2286823 0.0664514 0.0571433 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= 820 RedAO= T EigKep= 1.39D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.41D-07 NBFU= 816 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= 828 827 827 828 828 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.15221460606 -2094.15221460605 0.000000000010 -2094.15221461 2 2.087001580367e+03 -1.204853137115e+04 4.304589348214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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. 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0.25173 0.25430 0.25613 0.26039 0.26182 0.26609 0.26975 0.27118 0.27311 0.27697 0.27937 0.28167 0.28440 0.28606 0.28702 0.29126 0.29397 0.29591 0.30105 0.30425 0.30729 0.30931 0.31268 0.31500 0.31837 0.31931 0.31958 0.32459 0.32750 0.33011 0.33132 0.33218 0.33592 0.34118 0.34384 0.34542 0.34684 0.34912 0.35086 0.35717 0.36099 0.36432 0.36512 0.36890 0.37163 0.37458 0.37899 0.38256 0.38390 0.38762 0.38982 0.39339 0.39863 0.40402 0.40623 0.40781 0.41048 0.41353 0.41772 0.42111 0.42679 0.43117 0.43617 0.43931 0.44454 0.44683 0.44925 0.45373 0.45825 0.46464 0.46790 0.46883 0.47310 0.47929 0.48242 0.48905 0.49182 0.49488 0.50282 0.50386 0.51451 0.52124 0.52213 0.52397 0.52973 0.53155 0.53576 0.54085 0.54639 0.55075 0.55255 0.55862 0.56348 0.57049 0.57542 0.57944 0.58017 0.58345 0.58818 0.59298 0.59329 0.60074 0.61053 0.61807 0.62394 0.62924 0.63255 0.63969 0.64147 0.64841 0.65064 0.65465 0.65723 0.66305 0.66457 0.67360 0.67721 0.68252 0.68356 0.68642 0.69399 0.69568 0.69770 0.70259 0.70989 0.71067 0.71246 0.72017 0.72221 0.72489 0.73067 0.73333 0.73765 0.74380 0.74504 0.75179 0.75673 0.76101 0.76471 0.76954 0.77539 0.77863 0.78041 0.78450 0.79559 0.79734 0.80402 0.81014 0.81396 0.82582 0.83235 0.84439 0.84720 0.85553 0.86416 0.86485 0.87718 0.87871 0.88964 0.89421 0.89646 0.90843 0.91020 0.91424 0.91855 0.92533 0.93281 0.93933 0.94541 0.94739 0.94899 0.95495 0.95919 0.96115 0.97550 0.98672 0.99663 0.99907 1.00340 1.01230 1.02053 1.03888 1.04122 1.05337 1.05847 1.06614 1.07649 1.08075 1.08858 1.10409 1.10882 1.11278 1.11874 1.12994 1.13178 1.13857 1.14801 1.15090 1.15840 1.16005 1.16832 1.17484 1.17721 1.18779 1.20138 1.20878 1.21587 1.21724 1.22698 1.23400 1.24132 1.24908 1.25326 1.26146 1.26297 1.27260 1.28198 1.28464 1.29479 1.30394 1.30935 1.31891 1.32602 1.33399 1.33700 1.34607 1.35615 1.36736 1.36992 1.38074 1.38796 1.39461 1.40258 1.40773 1.41433 1.41791 1.43181 1.43529 1.44252 1.44601 1.45089 1.45935 1.46097 1.47034 1.47414 1.47836 1.48610 1.49192 1.49310 1.49762 1.50513 1.50793 1.51575 1.51860 1.52206 1.52400 1.52571 1.53528 1.54602 1.54944 1.55522 1.55876 1.56658 1.57396 1.58058 1.58296 1.58744 1.59087 1.59906 1.59985 1.60590 1.60746 1.62045 1.62257 1.62824 1.63648 1.64354 1.64733 1.65826 1.66606 1.66966 1.67463 1.67615 1.68895 1.69172 1.70096 1.71116 1.71790 1.72271 1.72563 1.73480 1.73549 1.74099 1.74706 1.76068 1.77345 1.78769 1.79638 1.80180 1.80323 1.81673 1.82068 1.82871 1.83392 1.83717 1.84996 1.85273 1.85751 1.87162 1.88544 1.88872 1.89113 1.90523 1.91365 1.92112 1.93183 1.93671 1.93892 1.94046 1.94330 1.95317 1.96075 1.97425 1.98350 1.98965 1.99544 2.00769 2.01591 2.01924 2.02576 2.04100 2.04414 2.06262 2.06464 2.07633 2.07913 2.09952 2.10858 2.11126 2.11692 2.13364 2.13642 2.14391 2.15437 2.15661 2.16302 2.17656 2.19243 2.21072 2.21338 2.22247 2.23554 2.25211 2.26557 2.28403 2.29844 2.30951 2.32528 2.32677 2.33908 2.35308 2.36027 2.38012 2.38797 2.40421 2.42677 2.44491 2.46117 2.46552 2.47471 2.47906 2.48399 2.49185 2.49547 2.50385 2.52349 2.53227 2.54519 2.54773 2.55197 2.55744 2.56980 2.57473 2.57961 2.58929 2.61281 2.61602 2.62068 2.62558 2.64442 2.65138 2.65942 2.66468 2.66864 2.67679 2.68689 2.68999 2.69877 2.70740 2.72055 2.72800 2.73651 2.74732 2.75610 2.76238 2.76418 2.77117 2.77606 2.77967 2.78725 2.80350 2.81195 2.82164 2.82912 2.83761 2.84185 2.85043 2.85530 2.86390 2.87669 2.88593 2.88808 2.89425 2.91066 2.91224 2.92409 2.93260 2.93558 2.93825 2.95640 2.96240 2.98452 2.98785 2.99179 3.00590 3.01134 3.01581 3.01869 3.02783 3.03650 3.03863 3.06275 3.07097 3.09150 3.09771 3.13535 3.14595 3.16391 3.17482 3.20079 3.21398 3.22785 3.23938 3.24588 3.25279 3.27043 3.28255 3.30692 3.32169 3.34142 3.35205 3.35353 3.37403 3.39480 3.40061 3.43698 3.46696 3.48881 3.48927 3.51472 3.54255 3.55226 3.57547 3.59179 3.59793 3.61791 3.62397 3.62587 3.68038 3.68890 3.70573 3.72291 3.72662 3.72892 3.74647 3.75547 3.75952 3.76639 3.78254 3.79527 3.80292 3.80659 3.81798 3.83628 3.84016 3.85546 3.86825 3.88000 3.88794 3.89918 3.92127 3.95262 3.96014 3.96855 3.99300 4.01801 4.05701 4.06971 4.08684 4.08861 4.11067 4.13955 4.15526 4.16125 4.18748 4.19112 4.22657 4.23513 4.29901 4.32314 4.36940 4.65174 4.72952 4.84193 4.88841 4.91280 4.94011 5.01013 5.07850 5.08489 5.10480 5.13326 5.14568 5.17680 5.18376 5.22497 5.26875 5.27524 5.35744 5.38214 5.40612 5.62599 5.68542 5.79792 5.84157 5.88546 5.92086 6.29515 6.33263 6.34550 6.37318 6.38911 6.42257 6.46924 6.70635 6.75304 9.81472 23.49775 23.56395 23.72065 23.75288 23.78198 23.85353 23.85566 23.88189 23.89271 23.90742 23.92362 23.96089 23.96244 23.97364 23.99272 24.03513 24.08205 24.15746 24.16832 24.28055 25.89248 26.29247 26.70999 35.56810 35.58691 49.91804 49.93768 50.01331 50.03016 50.03266 50.04787 66.72721 66.74813 66.81853 215.81453 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 50 Cl F F F O O O O O O N N 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 0.476600 -0.080118 -0.067515 -0.141625 0.274242 -0.046383 -0.295747 -0.315228 -0.327426 -0.201367 0.606497 -0.025526 0.004304 -1.432058 0.171172 -0.252752 -0.404569 -0.397097 0.564973 -0.094495 0.043763 -0.368065 -0.134380 0.375997 -0.807824 -0.001637 -0.222692 -0.140397 0.514714 -0.161739 -0.084893 -0.446083 0.183123 0.199434 0.180201 0.187474 0.188181 0.189740 0.184309 0.196518 0.174260 0.220179 0.204040 0.189550 0.186901 0.205281 0.210108 0.170727 0.167003 0.180326 -0.00000 4.5698 1.6885 -5.5826 7.4094 -176.7927 -182.3109 -208.1507 9.6177 4.5212 3.7569 12.2920 6.7739 -19.0659 9.6177 4.5212 3.7569 42.4093 45.9376 -13.8764 51.5776 -34.9807 -101.6654 50.9464 18.4169 -47.8376 34.2070 -16064.7101 -4137.5421 -1463.0829 350.9122 239.8754 87.1503 110.9774 22.2856 38.7746 -3649.1992 -2963.3039 -1033.7573 -232.2838 8.3329 122.8011 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-03-28T00:00:00.000 0 Wavefunction butafenacil CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.1522146 RMSD=5.644e-10 Dipole=-1.7736207,-0.1346299,2.3095025 Quadrupole=8.8755081,4.7172944,-13.5928026,-7.905743,0.3920633,4.4258053 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.4893633449 -3.3384777763 -0.7535274836 0 -6.4860797154 0.270471723 0.9085323849 0 -5.7029904671 2.2106294081 0.2967109433 0 -6.4530944407 0.8221090327 -1.1863997764 0 3.8632421365 -0.4039621592 0.0913023494 0 3.3757453357 2.0588951635 0.9326117923 0 -1.6413101149 -0.5729330424 1.8688945029 0 -2.2139522996 -1.1166317607 -2.6370082594 0 5.1168264392 2.9084132148 -0.2196235623 0 2.9140159992 0.715042194 -1.6237368398 0 -1.9112742961 -0.8279593312 -0.3851844126 0 -3.5814806677 0.205401594 0.9439281804 0 5.0069285551 0.5143343579 0.1604436191 0 -0.6003789491 -1.4292021533 -0.4656054387 0 -4.3731456597 0.2943037733 -0.181603326 0 -2.3328301535 -0.4115836845 0.8780285235 0 5.9302209895 0.2927648372 -1.0297108782 0 5.6814637167 0.1701726203 1.487642394 0 1.7853131092 -1.1693212237 -0.6952442126 0 0.5045072016 -0.6134347322 -0.6437021244 0 -2.6627431446 -0.7222337782 -1.5681925796 0 -3.9695903464 -0.1319592741 -1.3952326653 0 4.5074696348 1.9668164792 0.2364037708 0 -0.4631898905 -2.8086275274 -0.3696776187 0 2.9143242147 -0.1983770305 -0.8256791835 0 1.9191752247 -2.5594166577 -0.6053846769 0 -4.0080402898 0.6300521947 2.2949114032 0 0.8026882275 -3.3772496193 -0.4535840728 0 -5.7603907814 0.9013079374 -0.0407629703 0 2.7477304476 3.3577105954 1.0323360314 0 1.3542937283 3.1977197203 1.547861367 0 0.7480889867 2.0506058545 1.8436529251 0 6.2247412056 -0.7580974242 -1.0570541388 0 5.4439486945 0.5557225552 -1.9684675418 0 6.8255783664 0.9053308232 -0.9162620099 0 6.0368670022 -0.861767194 1.4561100572 0 6.5339541951 0.8330537684 1.649911896 0 4.9791680002 0.2814605055 2.3155870257 0 0.3847082205 0.4600246883 -0.7182958518 0 -4.5980957546 -0.0491881146 -2.2675737426 0 -1.3368861345 -3.4353122153 -0.2384389923 0 -4.4288269303 -0.2166639823 2.83875411 0 -3.1357870236 1.0016379237 2.8251936514 0 -4.7363447691 1.4297963614 2.2277356678 0 0.922356678 -4.4516952206 -0.4026595928 0 2.7430341108 3.8272836242 0.0438223047 0 3.3457298037 3.9895147543 1.6972917304 0 0.8289534119 4.143246497 1.6649708897 0 -0.2732540903 2.0399891305 2.2072332712 0 1.2431544271 1.0922336776 1.7405143688 Gaussian 16 28-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4894,-3.3385,-.7535;-6.4861,.2705,.9085;-5.703,2.2106,.2967;-6.4531,.8221,-1.1864;3.8632,-.404,.0913;3.3757,2.0589,.9326;-1.6413,-.5729,1.8689;-2.214,-1.1166,-2.637;5.1168,2.9084,-.2196;2.914,.715,-1.6237;-1.9113,-.828,-.3852;-3.5815,.2054,.9439;5.0069,.5143,.1604;-.6004,-1.4292,-.4656;-4.3731,.2943,-.1816;-2.3328,-.4116,.878;5.9302,.2928,-1.0297;5.6815,.1702,1.4876;1.7853,-1.1693,-.6952;.5045,-.6134,-.6437;-2.6627,-.7222,-1.5682;-3.9696,-.132,-1.3952;4.5075,1.9668,.2364;-.4632,-2.8086,-.3697;2.9143,-.1984,-.8257;1.9192,-2.5594,-.6054;-4.008,.6301,2.2949;.8027,-3.3773,-.4536;-5.7604,.9013,-.0408;2.7477,3.3577,1.0323;1.3543,3.1977,1.5479;.7481,2.0506,1.8437;6.2247,-.7581,-1.0571;5.4439,.5557,-1.9685;6.8256,.9053,-.9163;6.0369,-.8618,1.4561;6.534,.8331,1.6499;4.9792,.2815,2.3156;.3847,.46,-.7183;-4.5981,-.0492,-2.2676;-1.3369,-3.4353,-.2384;-4.4288,-.2167,2.8388;-3.1358,1.0016,2.8252;-4.7363,1.4298,2.2277;.9224,-4.4517,-.4027;2.743,3.8273,.0438;3.3457,3.9895,1.6973;.829,4.1432,1.665;-.2733,2.04,2.2072;1.2432,1.0922,1.7405; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 butafenacil CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 1 1 0 0 0 0 0 0 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 852 A 820 A 820 1313 852 122 122 3562.8461425408 50 50 50 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 -0.0640943361 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.737617 0.000000 10.788650 2.179855 0.000000 10.786581 2.166595 2.165701 0.000000 3.076509 10.403422 9.919228 10.467214 0.000000 5.655759 10.022706 9.102244 10.130446 2.647852 0.000000 6.391334 5.010531 5.168871 5.868069 5.786923 5.742298 0.000000 6.404054 5.722411 5.643648 4.881937 6.699542 7.353290 4.574570 0.000000 6.477448 11.952360 10.854582 11.796202 3.555275 2.254039 7.883786 8.705461 0.000000 4.185608 9.745349 8.954200 9.377925 2.257113 2.924731 5.882886 5.538755 3.410980 0.000000 5.967015 4.879457 4.906640 4.898245 5.809635 6.166287 2.284467 2.290340 7.961287 5.215198 0.000000 8.089331 2.905543 2.990089 3.628332 7.518124 7.199900 2.285964 4.054752 9.182629 7.003150 2.371490 0.000000 4.240579 11.519911 10.844277 11.543000 1.468355 2.375431 6.949822 7.913716 2.426549 2.757511 7.068309 8.629604 0.000000 4.522635 6.278425 6.313964 6.312070 4.613586 5.470960 2.695668 2.723290 7.180658 4.276684 1.444440 3.680446 5.967509 0.000000 8.680049 2.377699 2.381087 2.369469 8.270438 8.024997 3.524141 3.561161 9.843505 7.440396 2.713251 1.378934 9.388887 4.157511 0.000000 6.717635 4.208992 4.309514 4.770790 6.245823 6.220457 1.219036 3.587019 8.229496 5.920938 1.395272 1.394325 7.432652 2.417082 2.404992 0.000000 4.384060 12.566694 11.864620 12.395614 2.452448 3.673591 8.153492 8.420057 2.856478 3.103011 7.947357 9.714698 1.522508 6.777324 10.338213 8.509618 0.000000 4.705186 12.181730 11.627019 12.442790 2.363329 3.031777 7.370249 9.000345 3.275902 4.199563 7.883744 9.278955 1.528038 6.770135 10.192986 8.058472 2.532583 0.000000 2.759062 8.547575 8.275429 8.489899 2.349940 3.949781 4.321138 4.446049 5.287070 2.384721 3.725241 5.777476 3.734395 2.410767 6.350798 4.473081 4.407928 4.662534 0.000000 4.043178 7.215194 6.884239 7.124853 3.444592 4.227307 3.304439 3.408298 5.818655 2.920796 2.439027 4.459412 4.710659 1.384907 4.982873 3.225971 5.514397 5.653101 1.397187 0.000000 6.734748 4.662353 4.617646 4.110660 6.741195 7.102960 3.588758 1.224471 8.690336 5.759261 1.405486 2.831137 7.958715 2.443123 2.425171 2.487839 8.669442 8.930862 4.554902 3.301211 0.000000 8.144295 3.435404 3.369729 2.668642 7.977283 8.010784 4.033593 2.365132 9.653439 6.939284 2.396097 2.395019 9.133220 3.728087 1.348130 2.815118 9.915657 10.076959 5.889399 4.562254 1.444364 0.000000 5.492053 11.143943 10.213549 11.111647 2.461031 1.331910 6.850025 7.933578 1.210736 2.750665 7.028330 8.308688 1.537834 6.173806 9.046400 7.270362 2.535689 2.484309 4.255992 4.843139 7.867624 8.884123 0.000000 4.006340 6.884030 7.286462 7.051825 4.971210 6.334521 3.376019 3.326982 7.990222 5.039289 2.453617 4.531409 6.422250 1.389546 4.995128 3.286053 7.136524 7.076698 2.801622 2.414622 3.259986 4.528925 6.919513 0.000000 3.193135 9.570523 9.017826 9.429742 1.335502 2.898236 5.306112 5.515734 3.856224 1.212943 4.886390 6.744630 2.420617 3.741353 7.332447 5.520933 3.062431 3.625513 1.494795 2.452062 5.650613 6.907755 2.890363 4.292895 0.000000 1.759083 8.997140 9.036843 9.048049 2.985088 5.080928 4.769196 4.826165 6.345940 3.570550 4.209368 6.348370 4.423648 2.764973 6.922183 4.989314 4.939988 5.097670 1.399414 2.406159 5.029534 6.418253 5.281540 2.406933 2.571645 0.000000 9.014060 2.862171 3.060047 4.258486 8.239063 7.643150 2.688880 5.531138 9.735348 7.954740 3.702045 1.478999 9.264934 4.844908 2.525699 2.428763 10.485033 9.733944 6.763262 5.526734 4.308373 3.768196 8.862184 5.611641 7.638292 7.329141 0.000000 2.703644 8.263617 8.608786 8.415344 4.301666 6.172020 4.385342 4.356358 7.627325 4.751191 3.724131 5.831755 5.761692 2.400756 6.351656 4.516618 6.331865 6.336798 2.428765 2.786347 4.505627 5.847500 6.539154 1.390259 3.834409 1.392278 6.837822 0.000000 10.200087 1.351200 1.353332 1.341117 9.712645 9.260478 4.773573 4.836300 11.062293 8.819628 4.233756 2.490291 10.776150 5.677807 1.520769 3.783654 11.748138 11.566616 7.851974 6.473556 3.816327 2.471679 10.326717 6.475503 8.779298 8.442224 2.932522 7.845412 0.000000 6.969811 9.737023 8.559885 9.798329 4.034860 1.446122 5.950921 7.622475 2.716963 3.750476 6.421489 7.071335 3.734831 6.030605 7.846336 6.327992 4.875877 4.355972 4.940121 4.859131 7.258231 7.949420 2.380079 7.092205 4.015686 6.195242 7.394231 7.165950 8.920403 0.000000 7.250985 8.393389 7.234983 8.606685 4.624770 2.400358 4.826440 6.989931 4.167056 4.319196 5.532332 5.803497 4.739961 5.411395 6.650145 5.202944 6.001812 5.281483 4.928321 4.477721 6.419689 6.934862 3.630091 6.561738 4.427286 6.172534 5.992130 6.894946 7.643034 1.494332 0.000000 6.580437 7.508430 6.635892 7.908696 4.335875 2.781123 3.548637 6.235496 4.907016 4.300902 4.508444 4.791603 4.830221 4.388633 5.780424 4.060403 6.180673 5.291593 4.229629 3.652859 5.564450 6.124579 4.089403 5.475233 4.108021 5.349910 4.984212 5.894225 6.872570 2.522959 1.330732 0.000000 3.772636 12.902963 12.365953 12.776592 2.649682 4.473365 8.394655 8.592808 3.920723 3.667720 8.164009 10.054564 2.141133 6.883492 10.685933 8.780469 1.091697 2.762665 4.473090 5.736973 8.902243 10.219139 3.470909 7.028910 3.365365 4.688993 10.856908 6.051677 12.142070 5.778843 6.793772 6.804163 0.000000 4.523415 12.275344 11.494521 11.925696 2.768082 3.866944 8.136345 7.866839 2.949681 2.558277 7.649880 9.490161 2.173698 6.537004 9.981812 8.337656 1.089436 3.485650 4.240576 5.245952 8.216559 9.456015 2.780222 6.983500 2.876392 4.897562 10.369283 6.269325 11.374212 4.911777 6.005830 6.230412 1.779448 0.000000 5.400623 13.451140 12.654649 13.281681 3.391883 4.080489 9.034963 9.421381 2.723505 3.979579 8.922944 10.595144 2.149340 7.797306 11.239417 9.424977 1.090767 2.761922 5.455026 6.506680 9.648949 10.855462 2.798038 8.198682 4.065007 6.014475 11.302863 7.404713 12.616384 5.141988 6.423543 6.772345 1.774210 1.771514 0.000000 4.184061 12.585945 12.190491 12.877012 2.607092 3.985710 7.694688 9.213826 4.227152 4.660899 8.158704 9.690913 2.152482 6.933109 10.601272 8.401707 2.742922 1.091882 4.774791 5.922659 9.211357 10.430339 3.439131 7.026699 3.923891 4.907867 10.189665 6.113200 12.021828 5.366749 6.197931 6.050064 2.522308 3.753473 3.061511 0.000000 5.696291 13.053253 12.388369 13.293164 3.330492 3.462873 8.298174 9.935030 3.132177 4.882075 8.844347 10.159448 2.156828 7.777655 11.072919 8.986923 2.799426 1.092009 5.662054 6.611144 9.866831 10.978552 2.718467 8.142519 4.504900 6.155599 10.563659 7.416115 12.410236 4.592470 5.694817 5.915759 3.155161 3.789155 2.583702 1.776815 0.000000 4.974227 11.551270 11.041108 11.968828 2.581189 2.764572 6.690310 8.844424 3.653371 4.468906 7.483527 8.670175 2.167866 6.464731 9.679974 7.484130 3.477880 1.091374 4.622833 5.438825 8.630756 9.696462 2.717706 6.810180 3.789641 5.095705 8.993990 6.204631 11.012480 4.011155 4.715261 4.610274 3.742572 4.317912 3.774029 1.778875 1.778971 0.000000 4.905991 7.063301 6.415211 6.863364 3.674523 3.772027 3.444605 3.594487 5.351282 2.698565 2.653564 4.307955 4.705322 2.145560 4.790895 3.270010 5.556768 5.745067 2.148719 1.082696 3.377428 4.446190 4.492108 3.394783 2.616100 3.388859 5.329593 3.869038 6.198066 4.128580 3.683821 3.037363 5.975330 5.212293 6.459280 6.198554 6.600059 5.508665 0.000000 8.861081 3.708681 3.592092 2.317135 8.791155 8.846883 5.111483 2.638192 10.359595 7.578285 3.371778 3.378175 9.923171 4.597093 2.125997 3.893273 10.606351 10.946192 6.668945 5.384412 2.165113 1.078355 9.656371 5.321087 7.650998 7.179063 4.650355 6.598107 2.685714 8.743999 7.780160 7.063498 10.913373 10.064693 11.542854 11.297280 11.834170 10.622555 5.242890 0.000000 4.854624 6.446904 7.157228 6.723084 6.028196 7.332569 3.567456 3.449443 9.049509 6.100382 2.673901 4.437454 7.483502 2.149075 4.809588 3.373624 8.205822 8.076888 3.884780 3.393812 3.299536 4.379663 7.972764 1.083191 5.375443 3.391722 5.484534 2.151148 6.197802 8.027710 7.377698 6.227160 8.063239 8.056121 9.269652 7.991675 9.150680 7.760798 4.285767 5.120421 0.000000 9.238395 2.862751 3.738613 4.623697 8.737390 8.350024 2.972845 5.974913 10.499489 8.642872 4.135884 2.118136 9.835710 5.200582 3.063780 2.876741 11.069526 10.207503 7.211951 6.051670 4.774498 4.259662 9.560189 5.721764 8.206721 7.592609 1.090759 6.942445 3.363710 8.218411 6.838779 5.738571 11.356451 11.008072 11.917242 10.576323 11.076905 9.435688 6.023341 5.111877 5.421154 0.000000 8.691172 3.928442 3.800713 5.208612 7.644363 6.862923 2.372181 5.930640 9.000685 7.515001 3.892735 2.090884 8.581502 4.813173 3.327492 2.536412 9.877008 8.956801 6.428357 5.281424 4.743137 4.448850 8.127286 5.645184 7.167479 7.071253 1.086325 6.740670 3.887457 6.586440 5.158990 4.141044 10.285330 9.838185 10.641267 9.459612 9.742361 8.162772 5.024296 5.401746 5.684049 1.776625 0.000000 9.964268 2.479093 2.296293 3.869475 9.048752 8.238878 3.703908 6.042557 10.259671 8.594925 4.461596 2.116841 10.002157 5.703873 2.688154 3.315007 11.210683 10.519749 7.604686 6.315574 4.831162 4.019066 9.471109 6.555200 8.396846 8.260529 1.083758 7.808845 2.544417 7.820308 6.378374 5.532806 11.649984 11.045836 11.993242 11.041230 11.300868 9.783536 5.987048 4.734376 6.427100 1.782903 1.761267 0.000000 2.819909 8.882737 9.421832 9.100799 5.027619 7.084480 5.174663 5.094251 8.473386 5.670354 4.600134 6.617129 6.454631 3.384989 7.114472 5.344053 6.926890 6.898116 3.406505 3.868455 5.302857 6.601247 7.379616 2.149534 4.715676 2.148363 7.576929 1.082288 8.569990 8.147271 7.905988 6.881585 6.495089 6.926094 7.988087 6.519266 7.976945 6.800687 4.951130 7.303107 2.482777 7.554960 7.525052 8.575070 0.000000 7.248511 9.928503 8.603072 9.752605 4.377278 2.077852 6.474200 7.496724 2.559026 3.534973 6.596811 7.343549 4.014281 6.250486 7.948130 6.665455 4.878879 4.908508 5.140964 5.020326 7.247008 7.925012 2.571315 7.381475 4.122053 6.472260 7.801711 7.477811 8.993149 1.094386 2.141748 3.221146 5.861735 4.695462 5.111432 5.901787 5.090777 4.768026 4.181024 8.617527 8.334910 8.694869 7.090898 8.152210 8.488563 0.000000 7.728300 10.541248 9.327668 10.694162 4.706343 2.076759 6.761357 8.704536 2.824912 4.683778 7.428382 7.929269 4.147091 7.043606 8.761613 7.230968 5.270873 4.481850 5.896840 5.894060 8.304560 8.947858 2.752297 8.061946 4.908149 7.087022 8.106853 8.084711 9.771350 1.094964 2.148275 3.244769 6.197979 5.443459 5.334060 5.552956 4.486676 4.098790 5.201924 9.753750 8.988993 8.912834 7.225623 8.494319 9.029760 1.767349 0.000000 8.300790 8.311456 6.947909 8.496381 5.688624 3.371501 5.327864 7.445309 4.843797 5.188031 6.035302 5.956379 5.734813 6.134699 6.729490 5.600235 6.936170 6.274043 5.891402 5.297287 6.805747 7.118164 4.506566 7.357852 5.422343 7.160223 6.011312 7.813247 7.539174 2.167717 1.087988 2.101811 7.781203 6.882615 7.287412 7.226074 6.595804 5.706222 4.409471 7.905332 8.108538 6.930429 5.189893 6.217078 8.840636 2.528173 2.521674 0.000000 7.200785 6.589159 5.758581 7.154747 5.249825 3.865257 2.968739 6.098954 5.974677 5.156598 4.198675 3.988234 5.864921 4.391624 5.055993 3.466821 7.212053 6.282729 4.791842 3.971574 5.252940 5.599823 5.171542 5.494145 4.936547 5.819974 3.993024 6.130585 6.038108 3.499017 2.103336 1.084179 7.791585 7.233667 7.838182 6.985843 6.935805 5.540045 3.389384 6.564512 6.090283 4.770753 3.107112 4.504657 7.098098 4.119801 4.142190 2.435693 0.000000 5.558498 7.817196 7.182222 8.238449 3.438512 2.476910 3.333076 5.999448 4.705952 3.775214 4.261004 4.969721 4.122692 3.824032 5.989495 3.974043 5.502898 4.540124 3.367712 3.023143 5.431010 6.205181 3.699054 4.751972 3.323226 4.392584 5.300567 4.998436 7.229042 2.810276 2.117201 1.083607 6.005524 5.629482 6.185212 5.184466 5.297919 3.865987 2.679994 7.175501 5.574185 5.923742 4.512191 6.008806 5.952416 3.550901 3.580074 3.079927 1.848124 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4339,-3.346,-.5227;6.6216,.4141,-.7362;5.8653,2.0226,.5258;6.5737,.1804,1.4172;-3.7468,-.2965,-.263;-3.2067,2.2939,-.1649;1.7744,.0693,-1.9575;2.2848,-2.062,2.0579;-4.9461,2.7103,1.2069;-2.7983,.1153,1.7433;2.0136,-.9807,.0572;3.7169,.4254,-.8062;-4.8734,.609,-.0043;.6915,-1.544,-.089;4.4968,.0896,.2803;2.457,-.1487,-.9713;-5.8143,-.0048,1.0234;-5.5383,.7762,-1.3699;-1.6918,-1.3348,.2072;-.401,-.8236,.364;2.7529,-1.3206,1.2032;4.0717,-.7343,1.2591;-4.3479,1.982,.447;.5315,-2.7947,-.673;-2.8052,-.452,.6712;-1.8488,-2.5977,-.3748;4.1665,1.2964,-1.9137;-.745,-3.3298,-.8041;5.8959,.6783,.3725;-2.555,3.5293,.2098;-1.1587,3.5359,-.3223;-.5691,2.5584,-1.0062;-6.1273,-.9897,.6714;-5.3345,-.1051,1.9963;-6.6974,.626,1.1325;-5.9119,-.1912,-1.7115;-6.3771,1.4706,-1.2882;-4.8245,1.162,-2.0999;-.2634,.1495,.8184;4.6913,-.982,2.1062;1.3956,-3.3507,-1.0157;4.5789,.6919,-2.7226;3.3071,1.8509,-2.2799;4.9078,2.0042,-1.5613;-.8827,-4.3122,-1.2367;-2.5537,3.6139,1.3009;-3.1341,4.3692,-.1878;-.6156,4.4498,-.0908;.4561,2.6577,-1.3447;-1.0819,1.6369,-1.2552; 0.2286823 0.0664514 0.0571433 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= 820 RedAO= T EigKep= 1.39D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.41D-07 NBFU= 816 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= 828 827 827 828 828 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.15221460606 -2094.15221460596 0.000000000102 -2094.15221461 2 2.087001580367e+03 -1.204853137115e+04 4.304589348214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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 4.4832 276.55 0.0057 0.000 117 123 0.31369 120 123 0.22835 121 123 0.45171 122 123 -0.36334 -2093.98745951 2 Singlet-A 4.6437 267.00 0.2042 0.000 121 123 0.36627 122 123 0.57111 3 Singlet-A 4.7144 262.99 0.0013 0.000 117 123 0.48735 120 123 0.24593 121 123 -0.38607 122 123 0.13566 4 Singlet-A 4.7682 260.02 0.0003 0.000 117 123 -0.32576 120 123 0.61303 5 Singlet-A 4.8088 257.83 0.0326 0.000 119 124 0.18499 119 125 0.20804 120 124 0.15042 120 125 -0.12100 121 124 0.45484 121 125 -0.15470 122 124 -0.37136 6 Singlet-A 4.9595 250.00 0.0189 0.000 119 123 0.68799 7 Singlet-A 5.0190 247.03 0.0297 0.000 119 124 -0.14329 121 124 0.43960 122 124 0.50159 8 Singlet-A 5.0587 245.09 0.0144 0.000 119 124 -0.13889 120 124 0.64579 121 124 -0.18887 9 Singlet-A 5.1051 242.87 0.0511 0.000 115 124 -0.21267 116 124 0.14820 119 124 0.50692 120 124 0.17855 122 124 0.28806 10 Singlet-A 5.4765 226.39 0.0811 0.000 115 124 -0.22747 116 123 0.36309 116 124 0.23488 117 124 0.16345 118 123 0.10220 118 124 0.14654 119 124 -0.10420 120 125 0.12177 121 124 0.11113 121 125 0.22196 122 125 -0.26171 PT39287.500S 2023-03-28T09:22:31.000 -101.56593 -24.74112 -24.73887 -24.73871 -19.18540 -19.18128 -19.13324 -19.12906 -19.12470 -19.12236 -14.40720 -14.39616 -10.46443 -10.34236 -10.32852 -10.31956 -10.31155 -10.28365 -10.26616 -10.26126 -10.23998 -10.23615 -10.21971 -10.21582 -10.20786 -10.20524 -10.20281 -10.20122 -10.18234 -10.17011 -10.16443 -10.16434 -9.48069 -7.24536 -7.23557 -7.23500 -1.34855 -1.26039 -1.25744 -1.13781 -1.11929 -1.10463 -1.07073 -1.04408 -1.04014 -1.00549 -0.97211 -0.91241 -0.85786 -0.84295 -0.83233 -0.80176 -0.79008 -0.78069 -0.74662 -0.73695 -0.71896 -0.70355 -0.69548 -0.68272 -0.66966 -0.64358 -0.63731 -0.63052 -0.62626 -0.62407 -0.61059 -0.58614 -0.57511 -0.56741 -0.54899 -0.52734 -0.52201 -0.51353 -0.50993 -0.50712 -0.50337 -0.50087 -0.49848 -0.49264 -0.48341 -0.48170 -0.47671 -0.46882 -0.46577 -0.46168 -0.46017 -0.45535 -0.45362 -0.45072 -0.44640 -0.44169 -0.43941 -0.43531 -0.43291 -0.41686 -0.41565 -0.41397 -0.41097 -0.40577 -0.39681 -0.39440 -0.39195 -0.39031 -0.37919 -0.37074 -0.37003 -0.36228 -0.35783 -0.35206 -0.33403 -0.32627 -0.32437 -0.32190 -0.31162 -0.30482 -0.29554 -0.29353 -0.28102 -0.27002 -0.26758 -0.26652 -0.07767 -0.06189 -0.04109 -0.01802 -0.01671 -0.00519 -0.00100 0.00038 0.00593 0.01157 0.01341 0.02157 0.02482 0.03215 0.03269 0.03365 0.03861 0.04444 0.04726 0.04859 0.05239 0.05586 0.05643 0.05878 0.06292 0.06382 0.06642 0.06926 0.07169 0.07218 0.07900 0.08158 0.08428 0.08704 0.09245 0.09568 0.09752 0.10054 0.10227 0.10441 0.10926 0.11029 0.11445 0.11610 0.11696 0.11863 0.12106 0.12478 0.12759 0.12877 0.13122 0.13437 0.13554 0.13692 0.14160 0.14421 0.14729 0.14778 0.15263 0.15632 0.15996 0.16307 0.16338 0.16598 0.16896 0.16971 0.17118 0.17343 0.17558 0.17867 0.18154 0.18298 0.18594 0.19023 0.19130 0.19303 0.19560 0.19914 0.20154 0.20231 0.20345 0.20681 0.20692 0.21048 0.21234 0.21277 0.21737 0.21778 0.21997 0.22411 0.22646 0.22971 0.23204 0.23304 0.23412 0.23542 0.24014 0.24216 0.24457 0.24654 0.24742 0.25010 0.25173 0.25430 0.25613 0.26039 0.26182 0.26609 0.26975 0.27118 0.27311 0.27697 0.27937 0.28167 0.28440 0.28606 0.28702 0.29126 0.29397 0.29591 0.30105 0.30425 0.30729 0.30931 0.31268 0.31500 0.31837 0.31931 0.31958 0.32459 0.32750 0.33011 0.33132 0.33218 0.33592 0.34118 0.34384 0.34542 0.34684 0.34912 0.35086 0.35717 0.36099 0.36432 0.36512 0.36890 0.37163 0.37458 0.37899 0.38256 0.38390 0.38762 0.38982 0.39339 0.39863 0.40402 0.40623 0.40781 0.41048 0.41353 0.41772 0.42111 0.42679 0.43117 0.43617 0.43931 0.44454 0.44683 0.44925 0.45373 0.45825 0.46464 0.46790 0.46883 0.47310 0.47929 0.48242 0.48905 0.49182 0.49488 0.50282 0.50386 0.51451 0.52124 0.52213 0.52397 0.52973 0.53155 0.53576 0.54085 0.54639 0.55075 0.55255 0.55862 0.56348 0.57049 0.57542 0.57944 0.58017 0.58345 0.58818 0.59298 0.59329 0.60074 0.61053 0.61807 0.62394 0.62924 0.63255 0.63969 0.64147 0.64841 0.65064 0.65465 0.65723 0.66305 0.66457 0.67360 0.67721 0.68252 0.68356 0.68642 0.69399 0.69568 0.69770 0.70259 0.70989 0.71067 0.71246 0.72017 0.72221 0.72489 0.73067 0.73333 0.73765 0.74380 0.74504 0.75179 0.75673 0.76101 0.76471 0.76954 0.77539 0.77863 0.78041 0.78450 0.79559 0.79734 0.80402 0.81014 0.81396 0.82582 0.83235 0.84439 0.84720 0.85553 0.86416 0.86485 0.87718 0.87871 0.88964 0.89421 0.89646 0.90843 0.91020 0.91424 0.91855 0.92533 0.93281 0.93933 0.94541 0.94739 0.94899 0.95495 0.95919 0.96115 0.97550 0.98672 0.99663 0.99907 1.00340 1.01230 1.02053 1.03888 1.04122 1.05337 1.05847 1.06614 1.07649 1.08075 1.08858 1.10409 1.10882 1.11278 1.11874 1.12994 1.13178 1.13857 1.14801 1.15090 1.15840 1.16005 1.16832 1.17484 1.17721 1.18779 1.20138 1.20878 1.21587 1.21724 1.22698 1.23400 1.24132 1.24908 1.25326 1.26146 1.26297 1.27260 1.28198 1.28464 1.29479 1.30394 1.30935 1.31891 1.32602 1.33399 1.33700 1.34607 1.35615 1.36736 1.36992 1.38074 1.38796 1.39461 1.40258 1.40773 1.41433 1.41791 1.43181 1.43529 1.44252 1.44601 1.45089 1.45935 1.46097 1.47034 1.47414 1.47836 1.48610 1.49192 1.49310 1.49762 1.50513 1.50793 1.51575 1.51860 1.52206 1.52400 1.52571 1.53528 1.54602 1.54944 1.55522 1.55876 1.56658 1.57396 1.58058 1.58296 1.58744 1.59087 1.59906 1.59985 1.60590 1.60746 1.62045 1.62257 1.62824 1.63648 1.64354 1.64733 1.65826 1.66606 1.66966 1.67463 1.67615 1.68895 1.69172 1.70096 1.71116 1.71790 1.72271 1.72563 1.73480 1.73549 1.74099 1.74706 1.76068 1.77345 1.78769 1.79638 1.80180 1.80323 1.81673 1.82068 1.82871 1.83392 1.83717 1.84996 1.85273 1.85751 1.87162 1.88544 1.88872 1.89113 1.90523 1.91365 1.92112 1.93183 1.93671 1.93892 1.94046 1.94330 1.95317 1.96075 1.97425 1.98350 1.98965 1.99544 2.00769 2.01591 2.01924 2.02576 2.04100 2.04414 2.06262 2.06464 2.07633 2.07913 2.09952 2.10858 2.11126 2.11692 2.13364 2.13642 2.14391 2.15437 2.15661 2.16302 2.17656 2.19243 2.21072 2.21338 2.22247 2.23554 2.25211 2.26557 2.28403 2.29844 2.30951 2.32528 2.32677 2.33908 2.35308 2.36027 2.38012 2.38797 2.40421 2.42677 2.44491 2.46117 2.46552 2.47471 2.47906 2.48399 2.49185 2.49547 2.50385 2.52349 2.53227 2.54519 2.54773 2.55197 2.55744 2.56980 2.57473 2.57961 2.58929 2.61281 2.61602 2.62068 2.62558 2.64442 2.65138 2.65942 2.66468 2.66864 2.67679 2.68689 2.68999 2.69877 2.70740 2.72055 2.72800 2.73651 2.74732 2.75610 2.76238 2.76418 2.77117 2.77606 2.77967 2.78725 2.80350 2.81195 2.82164 2.82912 2.83761 2.84185 2.85043 2.85530 2.86390 2.87669 2.88593 2.88808 2.89425 2.91066 2.91224 2.92409 2.93260 2.93558 2.93825 2.95640 2.96240 2.98452 2.98785 2.99179 3.00590 3.01134 3.01581 3.01869 3.02783 3.03650 3.03863 3.06275 3.07097 3.09150 3.09771 3.13535 3.14595 3.16391 3.17482 3.20079 3.21398 3.22785 3.23938 3.24588 3.25279 3.27043 3.28255 3.30692 3.32169 3.34142 3.35205 3.35353 3.37403 3.39480 3.40061 3.43698 3.46696 3.48881 3.48927 3.51472 3.54255 3.55226 3.57547 3.59179 3.59793 3.61791 3.62397 3.62587 3.68038 3.68890 3.70573 3.72291 3.72662 3.72892 3.74647 3.75547 3.75952 3.76639 3.78254 3.79527 3.80292 3.80659 3.81798 3.83628 3.84016 3.85546 3.86825 3.88000 3.88794 3.89918 3.92127 3.95262 3.96014 3.96855 3.99300 4.01801 4.05701 4.06971 4.08684 4.08861 4.11067 4.13955 4.15526 4.16125 4.18748 4.19112 4.22657 4.23513 4.29901 4.32314 4.36940 4.65174 4.72952 4.84193 4.88841 4.91280 4.94011 5.01013 5.07850 5.08489 5.10480 5.13326 5.14568 5.17680 5.18376 5.22497 5.26875 5.27524 5.35744 5.38214 5.40612 5.62599 5.68542 5.79792 5.84157 5.88546 5.92086 6.29515 6.33263 6.34550 6.37318 6.38911 6.42257 6.46924 6.70635 6.75304 9.81472 23.49775 23.56395 23.72065 23.75288 23.78198 23.85353 23.85566 23.88189 23.89271 23.90742 23.92362 23.96089 23.96244 23.97364 23.99272 24.03513 24.08205 24.15746 24.16832 24.28055 25.89248 26.29247 26.70999 35.56810 35.58691 49.91804 49.93768 50.01331 50.03016 50.03266 50.04787 66.72721 66.74813 66.81853 215.81453 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 50 Cl F F F O O O O O O N N 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 0.476600 -0.080118 -0.067515 -0.141625 0.274242 -0.046383 -0.295747 -0.315228 -0.327426 -0.201367 0.606497 -0.025526 0.004304 -1.432058 0.171172 -0.252752 -0.404569 -0.397097 0.564973 -0.094495 0.043762 -0.368065 -0.134380 0.375997 -0.807824 -0.001637 -0.222692 -0.140397 0.514714 -0.161739 -0.084893 -0.446083 0.183123 0.199434 0.180201 0.187474 0.188181 0.189740 0.184309 0.196518 0.174260 0.220179 0.204040 0.189550 0.186901 0.205281 0.210108 0.170727 0.167003 0.180326 -0.00000 4.5698 1.6885 -5.5826 7.4094 -176.7927 -182.3109 -208.1507 9.6177 4.5212 3.7569 12.2920 6.7739 -19.0659 9.6177 4.5212 3.7569 42.4093 45.9376 -13.8764 51.5776 -34.9807 -101.6654 50.9464 18.4169 -47.8376 34.2070 -16064.7101 -4137.5421 -1463.0829 350.9122 239.8754 87.1503 110.9774 22.2856 38.7746 -3649.1992 -2963.3039 -1033.7573 -232.2838 8.3329 122.8011 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-03-28T00:00:00.000 0 Electronic spectrum butafenacil CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.1522146 RMSD=5.634e-10 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.4893633449 -3.3384777763 -0.7535274836 0 -6.4860797154 0.270471723 0.9085323849 0 -5.7029904671 2.2106294081 0.2967109433 0 -6.4530944407 0.8221090327 -1.1863997764 0 3.8632421365 -0.4039621592 0.0913023494 0 3.3757453357 2.0588951635 0.9326117923 0 -1.6413101149 -0.5729330424 1.8688945029 0 -2.2139522996 -1.1166317607 -2.6370082594 0 5.1168264392 2.9084132148 -0.2196235623 0 2.9140159992 0.715042194 -1.6237368398 0 -1.9112742961 -0.8279593312 -0.3851844126 0 -3.5814806677 0.205401594 0.9439281804 0 5.0069285551 0.5143343579 0.1604436191 0 -0.6003789491 -1.4292021533 -0.4656054387 0 -4.3731456597 0.2943037733 -0.181603326 0 -2.3328301535 -0.4115836845 0.8780285235 0 5.9302209895 0.2927648372 -1.0297108782 0 5.6814637167 0.1701726203 1.487642394 0 1.7853131092 -1.1693212237 -0.6952442126 0 0.5045072016 -0.6134347322 -0.6437021244 0 -2.6627431446 -0.7222337782 -1.5681925796 0 -3.9695903464 -0.1319592741 -1.3952326653 0 4.5074696348 1.9668164792 0.2364037708 0 -0.4631898905 -2.8086275274 -0.3696776187 0 2.9143242147 -0.1983770305 -0.8256791835 0 1.9191752247 -2.5594166577 -0.6053846769 0 -4.0080402898 0.6300521947 2.2949114032 0 0.8026882275 -3.3772496193 -0.4535840728 0 -5.7603907814 0.9013079374 -0.0407629703 0 2.7477304476 3.3577105954 1.0323360314 0 1.3542937283 3.1977197203 1.547861367 0 0.7480889867 2.0506058545 1.8436529251 0 6.2247412056 -0.7580974242 -1.0570541388 0 5.4439486945 0.5557225552 -1.9684675418 0 6.8255783664 0.9053308232 -0.9162620099 0 6.0368670022 -0.861767194 1.4561100572 0 6.5339541951 0.8330537684 1.649911896 0 4.9791680002 0.2814605055 2.3155870257 0 0.3847082205 0.4600246883 -0.7182958518 0 -4.5980957546 -0.0491881146 -2.2675737426 0 -1.3368861345 -3.4353122153 -0.2384389923 0 -4.4288269303 -0.2166639823 2.83875411 0 -3.1357870236 1.0016379237 2.8251936514 0 -4.7363447691 1.4297963614 2.2277356678 0 0.922356678 -4.4516952206 -0.4026595928 0 2.7430341108 3.8272836242 0.0438223047 0 3.3457298037 3.9895147543 1.6972917304 0 0.8289534119 4.143246497 1.6649708897 0 -0.2732540903 2.0399891305 2.2072332712 0 1.2431544271 1.0922336776 1.7405143688 Gaussian 16 28-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4894,-3.3385,-.7535;-6.4861,.2705,.9085;-5.703,2.2106,.2967;-6.4531,.8221,-1.1864;3.8632,-.404,.0913;3.3757,2.0589,.9326;-1.6413,-.5729,1.8689;-2.214,-1.1166,-2.637;5.1168,2.9084,-.2196;2.914,.715,-1.6237;-1.9113,-.828,-.3852;-3.5815,.2054,.9439;5.0069,.5143,.1604;-.6004,-1.4292,-.4656;-4.3731,.2943,-.1816;-2.3328,-.4116,.878;5.9302,.2928,-1.0297;5.6815,.1702,1.4876;1.7853,-1.1693,-.6952;.5045,-.6134,-.6437;-2.6627,-.7222,-1.5682;-3.9696,-.132,-1.3952;4.5075,1.9668,.2364;-.4632,-2.8086,-.3697;2.9143,-.1984,-.8257;1.9192,-2.5594,-.6054;-4.008,.6301,2.2949;.8027,-3.3773,-.4536;-5.7604,.9013,-.0408;2.7477,3.3577,1.0323;1.3543,3.1977,1.5479;.7481,2.0506,1.8437;6.2247,-.7581,-1.0571;5.4439,.5557,-1.9685;6.8256,.9053,-.9163;6.0369,-.8618,1.4561;6.534,.8331,1.6499;4.9792,.2815,2.3156;.3847,.46,-.7183;-4.5981,-.0492,-2.2676;-1.3369,-3.4353,-.2384;-4.4288,-.2167,2.8388;-3.1358,1.0016,2.8252;-4.7363,1.4298,2.2277;.9224,-4.4517,-.4027;2.743,3.8273,.0438;3.3457,3.9895,1.6973;.829,4.1432,1.665;-.2733,2.04,2.2072;1.2432,1.0922,1.7405; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/octa #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point butafenacil CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 1 1 0 0 0 0 0 0 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1610 A 1418 A 1418 2071 1610 122 122 3562.8461425408 50 50 50 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 -0.0640943361 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.737617 0.000000 10.788650 2.179855 0.000000 10.786581 2.166595 2.165701 0.000000 3.076509 10.403422 9.919228 10.467214 0.000000 5.655759 10.022706 9.102244 10.130446 2.647852 0.000000 6.391334 5.010531 5.168871 5.868069 5.786923 5.742298 0.000000 6.404054 5.722411 5.643648 4.881937 6.699542 7.353290 4.574570 0.000000 6.477448 11.952360 10.854582 11.796202 3.555275 2.254039 7.883786 8.705461 0.000000 4.185608 9.745349 8.954200 9.377925 2.257113 2.924731 5.882886 5.538755 3.410980 0.000000 5.967015 4.879457 4.906640 4.898245 5.809635 6.166287 2.284467 2.290340 7.961287 5.215198 0.000000 8.089331 2.905543 2.990089 3.628332 7.518124 7.199900 2.285964 4.054752 9.182629 7.003150 2.371490 0.000000 4.240579 11.519911 10.844277 11.543000 1.468355 2.375431 6.949822 7.913716 2.426549 2.757511 7.068309 8.629604 0.000000 4.522635 6.278425 6.313964 6.312070 4.613586 5.470960 2.695668 2.723290 7.180658 4.276684 1.444440 3.680446 5.967509 0.000000 8.680049 2.377699 2.381087 2.369469 8.270438 8.024997 3.524141 3.561161 9.843505 7.440396 2.713251 1.378934 9.388887 4.157511 0.000000 6.717635 4.208992 4.309514 4.770790 6.245823 6.220457 1.219036 3.587019 8.229496 5.920938 1.395272 1.394325 7.432652 2.417082 2.404992 0.000000 4.384060 12.566694 11.864620 12.395614 2.452448 3.673591 8.153492 8.420057 2.856478 3.103011 7.947357 9.714698 1.522508 6.777324 10.338213 8.509618 0.000000 4.705186 12.181730 11.627019 12.442790 2.363329 3.031777 7.370249 9.000345 3.275902 4.199563 7.883744 9.278955 1.528038 6.770135 10.192986 8.058472 2.532583 0.000000 2.759062 8.547575 8.275429 8.489899 2.349940 3.949781 4.321138 4.446049 5.287070 2.384721 3.725241 5.777476 3.734395 2.410767 6.350798 4.473081 4.407928 4.662534 0.000000 4.043178 7.215194 6.884239 7.124853 3.444592 4.227307 3.304439 3.408298 5.818655 2.920796 2.439027 4.459412 4.710659 1.384907 4.982873 3.225971 5.514397 5.653101 1.397187 0.000000 6.734748 4.662353 4.617646 4.110660 6.741195 7.102960 3.588758 1.224471 8.690336 5.759261 1.405486 2.831137 7.958715 2.443123 2.425171 2.487839 8.669442 8.930862 4.554902 3.301211 0.000000 8.144295 3.435404 3.369729 2.668642 7.977283 8.010784 4.033593 2.365132 9.653439 6.939284 2.396097 2.395019 9.133220 3.728087 1.348130 2.815118 9.915657 10.076959 5.889399 4.562254 1.444364 0.000000 5.492053 11.143943 10.213549 11.111647 2.461031 1.331910 6.850025 7.933578 1.210736 2.750665 7.028330 8.308688 1.537834 6.173806 9.046400 7.270362 2.535689 2.484309 4.255992 4.843139 7.867624 8.884123 0.000000 4.006340 6.884030 7.286462 7.051825 4.971210 6.334521 3.376019 3.326982 7.990222 5.039289 2.453617 4.531409 6.422250 1.389546 4.995128 3.286053 7.136524 7.076698 2.801622 2.414622 3.259986 4.528925 6.919513 0.000000 3.193135 9.570523 9.017826 9.429742 1.335502 2.898236 5.306112 5.515734 3.856224 1.212943 4.886390 6.744630 2.420617 3.741353 7.332447 5.520933 3.062431 3.625513 1.494795 2.452062 5.650613 6.907755 2.890363 4.292895 0.000000 1.759083 8.997140 9.036843 9.048049 2.985088 5.080928 4.769196 4.826165 6.345940 3.570550 4.209368 6.348370 4.423648 2.764973 6.922183 4.989314 4.939988 5.097670 1.399414 2.406159 5.029534 6.418253 5.281540 2.406933 2.571645 0.000000 9.014060 2.862171 3.060047 4.258486 8.239063 7.643150 2.688880 5.531138 9.735348 7.954740 3.702045 1.478999 9.264934 4.844908 2.525699 2.428763 10.485033 9.733944 6.763262 5.526734 4.308373 3.768196 8.862184 5.611641 7.638292 7.329141 0.000000 2.703644 8.263617 8.608786 8.415344 4.301666 6.172020 4.385342 4.356358 7.627325 4.751191 3.724131 5.831755 5.761692 2.400756 6.351656 4.516618 6.331865 6.336798 2.428765 2.786347 4.505627 5.847500 6.539154 1.390259 3.834409 1.392278 6.837822 0.000000 10.200087 1.351200 1.353332 1.341117 9.712645 9.260478 4.773573 4.836300 11.062293 8.819628 4.233756 2.490291 10.776150 5.677807 1.520769 3.783654 11.748138 11.566616 7.851974 6.473556 3.816327 2.471679 10.326717 6.475503 8.779298 8.442224 2.932522 7.845412 0.000000 6.969811 9.737023 8.559885 9.798329 4.034860 1.446122 5.950921 7.622475 2.716963 3.750476 6.421489 7.071335 3.734831 6.030605 7.846336 6.327992 4.875877 4.355972 4.940121 4.859131 7.258231 7.949420 2.380079 7.092205 4.015686 6.195242 7.394231 7.165950 8.920403 0.000000 7.250985 8.393389 7.234983 8.606685 4.624770 2.400358 4.826440 6.989931 4.167056 4.319196 5.532332 5.803497 4.739961 5.411395 6.650145 5.202944 6.001812 5.281483 4.928321 4.477721 6.419689 6.934862 3.630091 6.561738 4.427286 6.172534 5.992130 6.894946 7.643034 1.494332 0.000000 6.580437 7.508430 6.635892 7.908696 4.335875 2.781123 3.548637 6.235496 4.907016 4.300902 4.508444 4.791603 4.830221 4.388633 5.780424 4.060403 6.180673 5.291593 4.229629 3.652859 5.564450 6.124579 4.089403 5.475233 4.108021 5.349910 4.984212 5.894225 6.872570 2.522959 1.330732 0.000000 3.772636 12.902963 12.365953 12.776592 2.649682 4.473365 8.394655 8.592808 3.920723 3.667720 8.164009 10.054564 2.141133 6.883492 10.685933 8.780469 1.091697 2.762665 4.473090 5.736973 8.902243 10.219139 3.470909 7.028910 3.365365 4.688993 10.856908 6.051677 12.142070 5.778843 6.793772 6.804163 0.000000 4.523415 12.275344 11.494521 11.925696 2.768082 3.866944 8.136345 7.866839 2.949681 2.558277 7.649880 9.490161 2.173698 6.537004 9.981812 8.337656 1.089436 3.485650 4.240576 5.245952 8.216559 9.456015 2.780222 6.983500 2.876392 4.897562 10.369283 6.269325 11.374212 4.911777 6.005830 6.230412 1.779448 0.000000 5.400623 13.451140 12.654649 13.281681 3.391883 4.080489 9.034963 9.421381 2.723505 3.979579 8.922944 10.595144 2.149340 7.797306 11.239417 9.424977 1.090767 2.761922 5.455026 6.506680 9.648949 10.855462 2.798038 8.198682 4.065007 6.014475 11.302863 7.404713 12.616384 5.141988 6.423543 6.772345 1.774210 1.771514 0.000000 4.184061 12.585945 12.190491 12.877012 2.607092 3.985710 7.694688 9.213826 4.227152 4.660899 8.158704 9.690913 2.152482 6.933109 10.601272 8.401707 2.742922 1.091882 4.774791 5.922659 9.211357 10.430339 3.439131 7.026699 3.923891 4.907867 10.189665 6.113200 12.021828 5.366749 6.197931 6.050064 2.522308 3.753473 3.061511 0.000000 5.696291 13.053253 12.388369 13.293164 3.330492 3.462873 8.298174 9.935030 3.132177 4.882075 8.844347 10.159448 2.156828 7.777655 11.072919 8.986923 2.799426 1.092009 5.662054 6.611144 9.866831 10.978552 2.718467 8.142519 4.504900 6.155599 10.563659 7.416115 12.410236 4.592470 5.694817 5.915759 3.155161 3.789155 2.583702 1.776815 0.000000 4.974227 11.551270 11.041108 11.968828 2.581189 2.764572 6.690310 8.844424 3.653371 4.468906 7.483527 8.670175 2.167866 6.464731 9.679974 7.484130 3.477880 1.091374 4.622833 5.438825 8.630756 9.696462 2.717706 6.810180 3.789641 5.095705 8.993990 6.204631 11.012480 4.011155 4.715261 4.610274 3.742572 4.317912 3.774029 1.778875 1.778971 0.000000 4.905991 7.063301 6.415211 6.863364 3.674523 3.772027 3.444605 3.594487 5.351282 2.698565 2.653564 4.307955 4.705322 2.145560 4.790895 3.270010 5.556768 5.745067 2.148719 1.082696 3.377428 4.446190 4.492108 3.394783 2.616100 3.388859 5.329593 3.869038 6.198066 4.128580 3.683821 3.037363 5.975330 5.212293 6.459280 6.198554 6.600059 5.508665 0.000000 8.861081 3.708681 3.592092 2.317135 8.791155 8.846883 5.111483 2.638192 10.359595 7.578285 3.371778 3.378175 9.923171 4.597093 2.125997 3.893273 10.606351 10.946192 6.668945 5.384412 2.165113 1.078355 9.656371 5.321087 7.650998 7.179063 4.650355 6.598107 2.685714 8.743999 7.780160 7.063498 10.913373 10.064693 11.542854 11.297280 11.834170 10.622555 5.242890 0.000000 4.854624 6.446904 7.157228 6.723084 6.028196 7.332569 3.567456 3.449443 9.049509 6.100382 2.673901 4.437454 7.483502 2.149075 4.809588 3.373624 8.205822 8.076888 3.884780 3.393812 3.299536 4.379663 7.972764 1.083191 5.375443 3.391722 5.484534 2.151148 6.197802 8.027710 7.377698 6.227160 8.063239 8.056121 9.269652 7.991675 9.150680 7.760798 4.285767 5.120421 0.000000 9.238395 2.862751 3.738613 4.623697 8.737390 8.350024 2.972845 5.974913 10.499489 8.642872 4.135884 2.118136 9.835710 5.200582 3.063780 2.876741 11.069526 10.207503 7.211951 6.051670 4.774498 4.259662 9.560189 5.721764 8.206721 7.592609 1.090759 6.942445 3.363710 8.218411 6.838779 5.738571 11.356451 11.008072 11.917242 10.576323 11.076905 9.435688 6.023341 5.111877 5.421154 0.000000 8.691172 3.928442 3.800713 5.208612 7.644363 6.862923 2.372181 5.930640 9.000685 7.515001 3.892735 2.090884 8.581502 4.813173 3.327492 2.536412 9.877008 8.956801 6.428357 5.281424 4.743137 4.448850 8.127286 5.645184 7.167479 7.071253 1.086325 6.740670 3.887457 6.586440 5.158990 4.141044 10.285330 9.838185 10.641267 9.459612 9.742361 8.162772 5.024296 5.401746 5.684049 1.776625 0.000000 9.964268 2.479093 2.296293 3.869475 9.048752 8.238878 3.703908 6.042557 10.259671 8.594925 4.461596 2.116841 10.002157 5.703873 2.688154 3.315007 11.210683 10.519749 7.604686 6.315574 4.831162 4.019066 9.471109 6.555200 8.396846 8.260529 1.083758 7.808845 2.544417 7.820308 6.378374 5.532806 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5.494145 4.936547 5.819974 3.993024 6.130585 6.038108 3.499017 2.103336 1.084179 7.791585 7.233667 7.838182 6.985843 6.935805 5.540045 3.389384 6.564512 6.090283 4.770753 3.107112 4.504657 7.098098 4.119801 4.142190 2.435693 0.000000 5.558498 7.817196 7.182222 8.238449 3.438512 2.476910 3.333076 5.999448 4.705952 3.775214 4.261004 4.969721 4.122692 3.824032 5.989495 3.974043 5.502898 4.540124 3.367712 3.023143 5.431010 6.205181 3.699054 4.751972 3.323226 4.392584 5.300567 4.998436 7.229042 2.810276 2.117201 1.083607 6.005524 5.629482 6.185212 5.184466 5.297919 3.865987 2.679994 7.175501 5.574185 5.923742 4.512191 6.008806 5.952416 3.550901 3.580074 3.079927 1.848124 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4339,-3.346,-.5227;6.6216,.4141,-.7362;5.8653,2.0226,.5258;6.5737,.1804,1.4172;-3.7468,-.2965,-.263;-3.2067,2.2939,-.1649;1.7744,.0693,-1.9575;2.2848,-2.062,2.0579;-4.9461,2.7103,1.2069;-2.7983,.1153,1.7433;2.0136,-.9807,.0572;3.7169,.4254,-.8062;-4.8734,.609,-.0043;.6915,-1.544,-.089;4.4968,.0896,.2803;2.457,-.1487,-.9713;-5.8143,-.0048,1.0234;-5.5383,.7762,-1.3699;-1.6918,-1.3348,.2072;-.401,-.8236,.364;2.7529,-1.3206,1.2032;4.0717,-.7343,1.2591;-4.3479,1.982,.447;.5315,-2.7947,-.673;-2.8052,-.452,.6712;-1.8488,-2.5977,-.3748;4.1665,1.2964,-1.9137;-.745,-3.3298,-.8041;5.8959,.6783,.3725;-2.555,3.5293,.2098;-1.1587,3.5359,-.3223;-.5691,2.5584,-1.0062;-6.1273,-.9897,.6714;-5.3345,-.1051,1.9963;-6.6974,.626,1.1325;-5.9119,-.1912,-1.7115;-6.3771,1.4706,-1.2882;-4.8245,1.162,-2.0999;-.2634,.1495,.8184;4.6913,-.982,2.1062;1.3956,-3.3507,-1.0157;4.5789,.6919,-2.7226;3.3071,1.8509,-2.2799;4.9078,2.0042,-1.5613;-.8827,-4.3122,-1.2367;-2.5537,3.6139,1.3009;-3.1341,4.3692,-.1878;-.6156,4.4498,-.0908;.4561,2.6577,-1.3447;-1.0819,1.6369,-1.2552; 0.2286823 0.0664514 0.0571433 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= 1418 RedAO= T EigKep= 1.32D-06 NBF= 1418 NBsUse= 1412 1.00D-06 EigRej= 8.89D-07 NBFU= 1412 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= 1541 1537 1541 1541 1541 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.15729309175 -2094.21263975653 -0.055346664781 -2094.26813795978 -0.055498203251 -2094.26894545737 -0.000807497580 -2094.26905956703 -0.000114109661 -2094.26906837456 -0.000008807537 -2094.26907006328 -0.000001688712 -2094.26907011442 -0.000000051142 -2094.26907013614 -0.000000021721 -2094.26907013725 -0.000000001107 -2094.26907013798 -0.000000000730 -2094.26907013743 0.000000000548 -2094.26907014 12 2.086456815179e+03 -1.204877442865e+04 4.305260315372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319409391 LenY= 11316815681 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. 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2.23440 2.24276 2.24594 2.25358 2.25685 2.25958 2.26728 2.27248 2.27952 2.29330 2.30035 2.30990 2.31862 2.33390 2.33829 2.35039 2.35545 2.36463 2.37016 2.37541 2.38380 2.39421 2.40309 2.40479 2.41564 2.42154 2.43404 2.44156 2.44915 2.45896 2.47001 2.47486 2.48543 2.49332 2.49785 2.50794 2.51534 2.52517 2.52891 2.53752 2.54388 2.54930 2.55919 2.56723 2.59515 2.60874 2.61054 2.62475 2.63173 2.65224 2.66465 2.67027 2.68395 2.69534 2.71467 2.72070 2.73493 2.75737 2.76545 2.77856 2.78351 2.79058 2.79533 2.79955 2.80862 2.81327 2.81741 2.82691 2.83013 2.84042 2.84553 2.84779 2.85679 2.86214 2.86911 2.87128 2.87634 2.88378 2.88764 2.89484 2.89871 2.90249 2.90772 2.91065 2.91621 2.91865 2.92401 2.92888 2.93344 2.94029 2.94429 2.94926 2.95136 2.96183 2.96282 2.96906 2.97259 2.97937 2.98389 2.98874 2.99434 2.99718 3.00344 3.00415 3.01743 3.02313 3.03415 3.03844 3.04060 3.04684 3.05581 3.05662 3.06057 3.07117 3.07532 3.08089 3.08599 3.08946 3.09544 3.10775 3.11383 3.11704 3.13571 3.14913 3.15204 3.15560 3.15859 3.16322 3.17650 3.18010 3.18739 3.18989 3.20070 3.20264 3.21090 3.21785 3.22237 3.22377 3.22844 3.23518 3.23708 3.23954 3.25186 3.25323 3.25840 3.26082 3.26405 3.27044 3.27866 3.28600 3.29456 3.29782 3.30635 3.31482 3.32254 3.33065 3.33897 3.34272 3.34771 3.35731 3.36102 3.36907 3.37895 3.38381 3.39579 3.39806 3.40650 3.41774 3.42081 3.42740 3.43059 3.43847 3.44364 3.44848 3.45386 3.45928 3.46322 3.47159 3.48154 3.48348 3.49127 3.50180 3.51049 3.51586 3.52343 3.52571 3.53519 3.54523 3.54895 3.55115 3.56302 3.57085 3.57877 3.58256 3.58526 3.58997 3.60663 3.61763 3.62369 3.62953 3.63234 3.63825 3.64507 3.64885 3.65048 3.65685 3.66383 3.67012 3.68242 3.69011 3.69356 3.70629 3.71147 3.71613 3.72367 3.72513 3.73861 3.74446 3.75901 3.76321 3.77534 3.79029 3.79406 3.79763 3.80441 3.81073 3.81426 3.82500 3.83025 3.83102 3.85480 3.85616 3.86155 3.87298 3.88383 3.89239 3.89906 3.91797 3.92202 3.93418 3.94254 3.95482 3.96538 3.97307 3.98585 4.01053 4.02137 4.02672 4.03252 4.04282 4.05034 4.06527 4.07524 4.08269 4.08785 4.10949 4.11246 4.11909 4.12769 4.13303 4.13968 4.14485 4.15807 4.16693 4.17663 4.18715 4.20754 4.21872 4.22133 4.23117 4.23928 4.25109 4.25535 4.26980 4.27753 4.29429 4.30336 4.30633 4.31392 4.32518 4.33085 4.33410 4.33877 4.34121 4.34591 4.34903 4.35684 4.35985 4.36772 4.37209 4.37676 4.38439 4.39527 4.40139 4.41076 4.41235 4.42315 4.42680 4.42935 4.43806 4.44779 4.45568 4.45953 4.46585 4.46864 4.47439 4.48845 4.49650 4.50422 4.53033 4.54181 4.54242 4.55304 4.56303 4.56743 4.57737 4.58029 4.58267 4.58974 4.60206 4.60952 4.61352 4.62429 4.63089 4.63983 4.64593 4.65335 4.66723 4.66925 4.68229 4.68958 4.69963 4.70417 4.71209 4.72159 4.72661 4.73313 4.73754 4.73951 4.74228 4.75083 4.75720 4.77157 4.78811 4.80362 4.80749 4.81663 4.81908 4.83915 4.84172 4.85422 4.86319 4.86475 4.87460 4.87692 4.89676 4.91799 4.92658 4.95158 4.95905 4.97513 4.98926 5.00040 5.01386 5.02464 5.08179 5.08707 5.11211 5.12162 5.12392 5.12889 5.13485 5.14563 5.15088 5.17508 5.18931 5.20354 5.21522 5.22038 5.23997 5.24527 5.25870 5.26913 5.28120 5.28350 5.29698 5.30888 5.32001 5.36350 5.37762 5.37796 5.39335 5.40076 5.40928 5.43231 5.44165 5.45305 5.46643 5.48716 5.49174 5.49730 5.51882 5.55139 5.55407 5.55958 5.56958 5.59930 5.60576 5.62497 5.63955 5.64519 5.64812 5.65235 5.66073 5.68303 5.69063 5.70739 5.71344 5.73792 5.75472 5.76713 5.76920 5.78211 5.80695 5.81385 5.82211 5.82813 5.83199 5.84561 5.85022 5.87126 5.89261 5.89833 5.91543 5.92654 5.92872 5.96589 5.98376 6.01055 6.03358 6.03955 6.05509 6.05910 6.08525 6.09506 6.12175 6.16470 6.20842 6.27110 6.27483 6.33749 6.34722 6.36589 6.38283 6.38332 6.43469 6.45278 6.50374 6.51145 6.51742 6.53638 6.55403 6.55863 6.56568 6.57568 6.57926 6.58693 6.59541 6.61614 6.61921 6.62095 6.64871 6.70607 6.71084 6.72073 6.72412 6.74288 6.77675 6.82504 6.82779 6.85996 6.89074 6.89224 6.92360 6.94601 6.95571 6.96404 7.04485 7.05739 7.09500 7.10750 7.12010 7.13014 7.15085 7.16044 7.17397 7.19300 7.20253 7.21616 7.23314 7.23859 7.24025 7.24866 7.26669 7.27631 7.28757 7.29576 7.31328 7.31482 7.31599 7.33180 7.33426 7.34282 7.34362 7.34714 7.35748 7.35985 7.36616 7.38514 7.39029 7.41173 7.41861 7.43151 7.43616 7.44544 7.44776 7.46730 7.47477 7.47759 7.49152 7.50999 7.53278 7.55093 7.58805 7.59943 7.60473 7.62803 7.64047 7.65450 7.65674 7.65857 7.67452 7.69055 7.69966 7.70894 7.71432 7.72047 7.75824 7.78142 7.80481 7.81233 7.83412 7.85664 7.86347 7.89171 7.90637 7.92838 7.93735 7.94722 7.97741 7.98091 7.98222 7.99760 8.01035 8.02491 8.06494 8.07447 8.07989 8.10142 8.10891 8.12796 8.13933 8.16084 8.18847 8.19074 8.20314 8.24257 8.26988 8.28011 8.32031 8.34105 8.35883 8.37510 8.40096 8.45989 8.51271 8.54002 8.56210 8.60733 8.65449 8.65694 8.75373 8.78219 8.96824 9.06526 9.14655 9.37671 10.08442 10.48110 10.55569 10.58504 10.64329 10.82060 10.93029 11.10119 11.35779 11.49315 11.60759 14.39680 14.40602 14.42131 14.43603 14.44839 14.46057 14.47191 14.47410 14.48723 14.48840 14.50027 14.50952 14.58131 14.61500 14.66947 14.69305 14.69464 14.70144 14.78614 14.80452 14.84396 14.88155 14.94406 15.00004 15.09126 15.10403 15.11095 15.13198 15.22346 15.26348 19.27300 19.29533 19.31312 19.32634 19.34054 19.34441 19.36046 19.38302 19.40031 19.42433 19.44607 19.45161 19.62813 19.83315 19.86422 24.05120 24.13601 24.29280 24.36561 24.37866 24.42968 24.50609 24.51751 24.54635 24.94246 24.98341 25.09119 25.15982 25.18047 25.24289 25.37056 25.41541 25.71378 25.78456 25.80417 26.18034 27.06838 28.41086 36.10208 36.19841 50.25227 50.29230 50.46235 50.49335 50.50625 50.51082 66.98825 67.02435 67.04237 216.10199 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 50 Cl F F F O O O O O O N N 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 -0.381800 -0.473693 -0.452172 -0.531547 -0.313863 -0.460893 -0.790122 -0.840446 -0.818032 -0.711402 -0.250281 -0.827923 0.085488 0.544864 0.234617 0.909828 -0.247599 -0.372106 0.231776 -0.716993 1.128341 -0.363463 0.745659 -0.064489 0.226867 0.150321 -0.211122 -0.094423 1.949639 0.217647 -0.451831 -0.246703 0.168653 0.181448 0.165544 0.175778 0.175662 0.183989 0.188679 0.168716 0.174924 0.164481 0.197373 0.178802 0.165936 0.179923 0.173039 0.154815 0.181776 0.216320 -0.00000 4.6953 1.6415 -5.6295 7.5121 -175.8692 -182.0592 -207.2749 10.1255 4.8480 3.6551 12.5319 6.3419 -18.8738 10.1255 4.8480 3.6551 57.5248 45.0115 -13.3313 53.7703 -34.3058 -102.4263 51.1040 18.1383 -47.0488 34.8537 -15966.4941 -4138.2133 -1459.2557 361.5066 244.8524 94.8013 107.6243 24.2189 39.3035 -3637.2323 -2949.2270 -1030.7194 -228.5973 10.2628 122.1413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-03-28T00:00:00.000 0 Single Point butafenacil CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.2690701 RMSD=2.875e-09 Dipole=-1.8232786,-0.1576419,2.3207076 Quadrupole=9.0404918,4.420429,-13.4609209,-8.3546022,0.4816885,4.3306469 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.4893633449 -3.3384777763 -0.7535274836 0 -6.4860797154 0.270471723 0.9085323849 0 -5.7029904671 2.2106294081 0.2967109433 0 -6.4530944407 0.8221090327 -1.1863997764 0 3.8632421365 -0.4039621592 0.0913023494 0 3.3757453357 2.0588951635 0.9326117923 0 -1.6413101149 -0.5729330424 1.8688945029 0 -2.2139522996 -1.1166317607 -2.6370082594 0 5.1168264392 2.9084132148 -0.2196235623 0 2.9140159992 0.715042194 -1.6237368398 0 -1.9112742961 -0.8279593312 -0.3851844126 0 -3.5814806677 0.205401594 0.9439281804 0 5.0069285551 0.5143343579 0.1604436191 0 -0.6003789491 -1.4292021533 -0.4656054387 0 -4.3731456597 0.2943037733 -0.181603326 0 -2.3328301535 -0.4115836845 0.8780285235 0 5.9302209895 0.2927648372 -1.0297108782 0 5.6814637167 0.1701726203 1.487642394 0 1.7853131092 -1.1693212237 -0.6952442126 0 0.5045072016 -0.6134347322 -0.6437021244 0 -2.6627431446 -0.7222337782 -1.5681925796 0 -3.9695903464 -0.1319592741 -1.3952326653 0 4.5074696348 1.9668164792 0.2364037708 0 -0.4631898905 -2.8086275274 -0.3696776187 0 2.9143242147 -0.1983770305 -0.8256791835 0 1.9191752247 -2.5594166577 -0.6053846769 0 -4.0080402898 0.6300521947 2.2949114032 0 0.8026882275 -3.3772496193 -0.4535840728 0 -5.7603907814 0.9013079374 -0.0407629703 0 2.7477304476 3.3577105954 1.0323360314 0 1.3542937283 3.1977197203 1.547861367 0 0.7480889867 2.0506058545 1.8436529251 0 6.2247412056 -0.7580974242 -1.0570541388 0 5.4439486945 0.5557225552 -1.9684675418 0 6.8255783664 0.9053308232 -0.9162620099 0 6.0368670022 -0.861767194 1.4561100572 0 6.5339541951 0.8330537684 1.649911896 0 4.9791680002 0.2814605055 2.3155870257 0 0.3847082205 0.4600246883 -0.7182958518 0 -4.5980957546 -0.0491881146 -2.2675737426 0 -1.3368861345 -3.4353122153 -0.2384389923 0 -4.4288269303 -0.2166639823 2.83875411 0 -3.1357870236 1.0016379237 2.8251936514 0 -4.7363447691 1.4297963614 2.2277356678 0 0.922356678 -4.4516952206 -0.4026595928 0 2.7430341108 3.8272836242 0.0438223047 0 3.3457298037 3.9895147543 1.6972917304 0 0.8289534119 4.143246497 1.6649708897 0 -0.2732540903 2.0399891305 2.2072332712 0 1.2431544271 1.0922336776 1.7405143688