Gaussian 16 GINC-FUENLABRADA APULGAR Optimization fenquinotrione CONF7 octanol EM64L-G16RevC.01 17-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 110 110 770 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H17ClN2O5)] C1[X(C22H17ClN2O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 407.69879999999966 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;7;8;2;3;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2174,-4.2804,.3037;-4.4947,2.2647,-1.6465;-1.2751,1.1848,1.5831;-3.0089,.2746,-1.9937;.247,1.4786,-1.0361;6.1015,1.8897,.211;1.1026,-.4648,-.2177;-1.4641,-1.51,-.2926;-2.8048,1.6794,-.1204;-3.927,3.6035,1.68;-4.2769,3.7014,.2055;-2.4669,3.2232,1.8589;-3.8462,2.4936,-.5473;-2.1151,1.951,1.1376;-2.4162,.5694,-.9546;-1.2454,-.2859,-.5692;.0805,.3414,-.6356;.9022,-1.7869,.1448;-.4047,-2.2983,.0673;2.403,.1215,-.1379;1.9521,-2.602,.568;-.6209,-3.6441,.3989;2.7462,.8534,.9909;3.3035,-.0252,-1.175;1.6972,-3.9193,.8872;.4149,-4.4566,.8014;3.9942,1.4347,1.0785;4.5639,.5518,-1.0931;4.914,1.2883,.0364;7.0867,1.7605,-.7953;-4.1288,4.5565,2.1681;-4.5661,2.8589,2.1601;-3.7659,4.559,-.2493;-5.3456,3.8594,.052;-2.2034,3.1186,2.9116;-1.8251,4.0102,1.4447;2.9577,-2.2147,.6448;2.0341,.9702,1.7982;3.0313,-.5937,-2.055;2.5128,-4.5515,1.2116;.2368,-5.4926,1.0531;4.2678,2.0085,1.9547;5.2497,.4196,-1.9183;6.7613,2.1904,-1.7456;7.3748,.7184,-.9548;7.9572,2.311,-.4456;-4.1072,1.4483,-2.0772; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5038356/Gau-7746.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5038356/" chk=/home/apulgar/almacen/pesticidas/27_herbicides/fenquinotrione/gaussian/octa #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 fenquinotrione CONF7 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 35 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 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 0 0 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 (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 1 2 2 3 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 15 16 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 30 30 30 22 13 47 14 15 17 29 30 17 18 20 16 19 13 14 15 11 12 31 32 13 33 34 14 35 36 16 17 19 21 22 23 24 25 37 26 27 38 28 39 26 40 41 29 42 29 43 44 45 46 1.7213 1.2966 1.0011 1.2211 1.2321 1.2172 1.3426 1.4142 1.3672 1.3854 1.4287 1.2739 1.3687 1.3891 1.4601 1.4419 1.5186 1.5194 1.0897 1.0924 1.4869 1.097 1.0911 1.5041 1.0902 1.0967 1.5003 1.4683 1.4055 1.3949 1.4028 1.3885 1.3813 1.3791 1.0804 1.3766 1.3794 1.0828 1.3886 1.0825 1.393 1.0817 1.081 1.3976 1.0825 1.3931 1.0812 1.0926 1.0929 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 29 17 17 18 16 13 13 14 11 11 11 12 12 31 10 10 10 13 13 33 10 10 10 14 14 35 2 2 9 3 3 9 4 4 9 8 8 15 5 5 7 7 7 19 8 8 18 7 7 23 18 18 25 1 1 19 20 20 27 20 20 28 21 21 26 22 22 25 23 23 29 24 24 29 6 6 27 6 6 6 44 44 45 2 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 47 30 18 20 20 19 14 15 15 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 9 11 11 9 12 12 9 16 16 15 17 17 7 16 16 19 21 21 18 22 22 23 24 24 25 37 37 19 26 26 27 38 38 28 39 39 26 40 40 25 41 41 29 42 42 29 43 43 27 28 28 44 45 46 45 46 46 108.3691 118.8673 122.3137 117.0949 120.5771 118.5292 120.6563 118.39 120.9517 110.6023 109.6269 109.6288 110.131 109.8674 106.911 111.8648 110.216 111.8145 106.8687 109.274 106.5468 112.3309 111.7126 109.7722 108.9922 106.8006 106.9759 122.1403 115.3216 122.5263 121.5076 121.1015 117.3867 122.8543 117.1093 120.0364 118.003 125.1295 116.7164 123.317 122.5202 114.1616 117.8595 121.8816 120.2579 121.6433 119.6952 118.6453 119.1268 120.5241 120.3459 119.2952 120.8374 119.8672 118.9826 119.7285 121.2883 119.8276 120.026 120.146 120.2219 120.1483 119.6295 121.6189 119.2321 119.149 118.8822 120.6483 120.4683 120.2569 120.2285 119.5145 119.7074 118.6846 121.6071 115.9903 124.3709 119.6388 112.053 111.9987 106.4133 109.0666 108.5977 108.575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 47 47 30 30 29 29 29 18 18 20 20 17 17 20 20 17 17 18 18 19 19 16 16 14 14 15 15 13 13 15 15 13 13 14 14 12 12 12 31 31 31 32 32 32 11 11 11 31 31 31 32 32 32 10 10 33 33 34 34 10 10 35 35 36 36 4 4 9 9 8 8 15 15 7 7 21 21 7 7 19 19 8 8 18 18 7 7 24 24 7 7 23 23 18 18 37 37 1 1 19 19 20 20 38 38 20 20 39 39 21 21 40 40 23 23 42 42 24 24 43 43 2 2 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 13 13 29 29 30 30 30 17 17 17 17 18 18 18 18 20 20 20 20 16 16 19 19 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 29 29 29 29 9 11 27 28 44 45 46 5 16 5 16 19 21 19 21 23 24 23 24 15 17 18 22 2 11 2 11 3 12 3 12 4 16 4 16 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 2 9 2 9 2 9 3 9 3 9 3 9 8 17 8 17 5 7 5 7 8 22 8 22 25 37 25 37 1 26 1 26 27 38 27 38 28 39 28 39 26 40 26 40 25 41 25 41 29 42 29 42 29 43 29 43 22 41 22 41 6 28 6 28 6 27 6 27 -0.2516 178.5307 178.8687 -1.194 61.9562 -60.9859 -179.486 -175.3211 4.2941 6.0448 -174.3399 0.2703 179.9058 178.8578 -1.5067 82.6691 -96.6794 -95.99 84.6615 -179.6554 4.9726 0.4092 178.9225 -178.6874 2.618 1.8298 -176.8648 173.7861 -6.9498 -6.7444 172.5197 -3.644 176.451 176.8748 -3.0302 50.4513 -68.2974 173.3888 172.0806 53.3319 -64.9818 -70.8499 170.4013 52.0876 -55.4622 -178.2997 63.2042 -176.7939 60.3686 -58.1275 65.6978 -57.1398 -175.6359 156.2211 -25.0017 -83.064 95.7132 31.8532 -149.3696 -147.069 33.6637 -22.7123 158.0205 92.531 -86.7363 -64.0923 111.6711 115.8181 -68.4186 172.3113 -7.3074 -3.1143 177.267 -3.0173 178.4543 177.3411 -1.1874 -178.534 1.2691 1.0929 -179.1039 1.5762 -178.1638 -179.866 0.394 -179.4911 0.2733 -0.1413 179.623 179.7462 -0.456 0.4056 -179.7966 -0.1957 179.7629 179.9992 -0.0422 -179.2559 0.3535 0.4822 -179.9084 -0.0727 179.8676 -179.8368 0.1035 -0.4525 179.8765 179.7487 0.0777 -0.5902 179.7997 179.4511 -0.1589 179.9637 0.0233 0.023 -179.9175 -179.697 0.2382 -0.0359 179.8992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 800 A 770 A 1233 800 3022.1493978688 47 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= 770 RedAO= T EigKep= 1.23D-06 NBF= 770 NBsUse= 764 1.00D-06 EigRej= 8.77D-07 NBFU= 764 Berny optimization. local minimum Step number 20 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00301 0.00351 0.00746 0.01117 0.01450 0.01491 0.01579 0.01621 0.01788 0.01880 0.01996 0.02016 0.02076 0.02096 0.02182 0.02191 0.02209 0.02214 0.02232 0.02244 0.02263 0.02271 0.02284 0.02291 0.02297 0.02304 0.02318 0.02325 0.02378 0.02432 0.02775 0.03374 0.03606 0.03794 0.04101 0.04575 0.04825 0.05167 0.05696 0.06149 0.07219 0.08026 0.08585 0.09544 0.09619 0.10194 0.10750 0.10911 0.12333 0.15715 0.15928 0.15999 0.16000 0.16000 0.16002 0.16030 0.16069 0.16131 0.16193 0.19159 0.20268 0.21352 0.22009 0.22095 0.22925 0.23166 0.23656 0.23703 0.24309 0.24707 0.24933 0.24943 0.24977 0.24996 0.25002 0.25016 0.25049 0.25214 0.26067 0.26498 0.28692 0.29200 0.30327 0.30736 0.31134 0.32156 0.32478 0.33152 0.34007 0.34064 0.34427 0.34502 0.34531 0.34658 0.34800 0.34827 0.35046 0.35087 0.35341 0.35666 0.35697 0.35733 0.35792 0.35887 0.35950 0.36417 0.37440 0.40239 0.40912 0.42464 0.42833 0.43127 0.43597 0.44259 0.45059 0.45644 0.46421 0.46604 0.47135 0.48206 0.48421 0.48633 0.48777 0.49497 0.49763 0.51440 0.53404 0.57873 0.70495 0.72160 0.86381 0.93875 0.96687 1.02326 -1.92622707e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 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-3.12020 -3.13860 0.00447 3.14110 -0.00297 -0.00449 3.13462 3.14136 -0.00038 0.00379 -3.13796 0.00217 -3.14076 -3.13859 0.00167 -3.13969 -0.00069 0.00043 3.13943 0.00295 3.13960 -3.13615 0.00051 -0.00153 -3.13996 3.14022 0.00179 -0.00385 3.14034 3.13907 0.00008 3.14051 -0.00074 0.00376 -3.13749 -3.14121 0.00002 -0.00284 3.13838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000898 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.570925e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 15 16 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 30 30 30 22 13 47 14 15 17 29 30 17 18 20 16 19 13 14 15 11 12 31 32 13 33 34 14 35 36 16 17 19 21 22 23 24 25 37 26 27 38 28 39 26 40 41 29 42 29 43 44 45 46 1.7554 1.3113 1.0038 1.2308 1.2442 1.23 1.3624 1.4335 1.3797 1.3972 1.4457 1.2856 1.3767 1.3969 1.4703 1.4486 1.5281 1.5283 1.0917 1.0948 1.4911 1.0991 1.0924 1.5127 1.0913 1.0989 1.5113 1.4738 1.4171 1.4015 1.4121 1.3941 1.3874 1.3845 1.081 1.3813 1.3864 1.0838 1.3946 1.0838 1.4002 1.0837 1.0822 1.4022 1.0836 1.3991 1.0811 1.0943 1.0944 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 29 17 17 18 16 13 13 14 11 11 11 12 12 31 10 10 10 13 13 33 10 10 10 14 14 35 2 2 9 3 3 9 4 4 9 8 8 15 5 5 7 7 7 19 8 8 18 7 7 23 18 18 25 1 1 19 20 20 27 20 20 28 21 21 26 22 22 25 23 23 29 24 24 29 6 6 27 6 6 6 44 44 45 2 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 47 30 18 20 20 19 14 15 15 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 9 11 11 9 12 12 9 16 16 15 17 17 7 16 16 19 21 21 18 22 22 23 24 24 25 37 37 19 26 26 27 38 38 28 39 39 26 40 40 25 41 41 29 42 42 29 43 43 27 28 28 44 45 46 45 46 46 107.8765 118.711 122.1025 117.5601 120.3364 118.4902 119.9096 118.7648 121.3198 110.2587 109.7999 109.3963 110.3004 109.6365 107.3975 112.0127 110.3792 112.4198 106.4749 108.391 106.8574 112.9345 112.2739 109.8945 107.9715 106.0815 107.3511 122.0788 114.7353 123.1796 121.8 120.4005 117.7839 122.6546 116.6781 120.6673 117.8758 125.3485 116.6207 123.1672 122.5198 114.3077 117.9643 121.5557 120.4774 121.6185 120.3319 118.0423 119.4608 119.8246 120.7142 119.4403 120.1155 120.4442 119.3975 119.0012 121.6012 119.5772 119.8157 120.607 120.0764 119.8332 120.0904 121.4111 119.4289 119.1599 119.0266 120.2756 120.6976 120.1273 120.9031 118.969 119.47 119.2637 121.266 115.6736 124.2918 120.0346 111.0699 111.144 105.6073 109.984 109.4819 109.449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 47 47 30 30 29 29 29 18 18 20 20 17 17 20 20 17 17 18 18 19 19 16 16 14 14 15 15 13 13 15 15 13 13 14 14 12 12 12 31 31 31 32 32 32 11 11 11 31 31 31 32 32 32 10 10 33 33 34 34 10 10 35 35 36 36 4 4 9 9 8 8 15 15 7 7 21 21 7 7 19 19 8 8 18 18 7 7 24 24 7 7 23 23 18 18 37 37 1 1 19 19 20 20 38 38 20 20 39 39 21 21 40 40 23 23 42 42 24 24 43 2 2 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 13 13 29 29 30 30 30 17 17 17 17 18 18 18 18 20 20 20 20 16 16 19 19 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 29 29 29 9 11 27 28 44 45 46 5 16 5 16 19 21 19 21 23 24 23 24 15 17 18 22 2 11 2 11 3 12 3 12 4 16 4 16 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 2 9 2 9 2 9 3 9 3 9 3 9 8 17 8 17 5 7 5 7 8 22 8 22 25 37 25 37 1 26 1 26 27 38 27 38 28 39 28 39 26 40 26 40 25 41 25 41 29 42 29 42 29 43 29 43 22 41 22 41 6 28 6 28 6 27 6 0.1256 179.2403 -178.7427 1.237 60.9519 -61.8462 179.5529 -177.0865 2.0957 3.2678 -177.55 0.9064 -179.6774 -179.4575 -0.0413 89.4579 -90.3144 -90.1944 90.0333 179.4093 4.1018 -0.55 178.445 179.7521 0.7128 0.614 -178.4253 177.2143 -4.2135 -3.6701 174.9021 -2.8637 177.0976 178.0108 -2.0279 50.1915 -68.2658 172.5307 171.9228 53.4655 -65.738 -70.4533 171.0894 51.8859 -54.4564 -176.8243 63.7724 -175.8906 61.7415 -57.6618 66.0443 -56.3235 -175.7269 156.35 -24.5462 -82.9024 96.2013 31.7435 -149.1528 -149.7686 31.6382 -25.0235 156.3834 89.7987 -88.7945 -69.1825 106.537 110.854 -73.4265 174.307 -4.8812 -1.0533 179.7586 -1.9089 179.074 178.6684 -0.3488 -179.2359 0.7169 0.1658 -179.8814 1.1391 -178.7761 -179.8305 0.2542 179.9723 -0.1695 -0.2575 179.6007 179.9864 -0.0223 0.217 -179.7917 0.1245 -179.9524 -179.8282 0.095 -179.8911 -0.0397 0.0245 179.8759 0.1692 179.8859 -179.6879 0.0288 -0.0875 -179.9067 179.9213 0.102 -0.2201 179.9292 179.8566 0.0059 179.9379 -0.0428 0.2157 -179.7649 -179.9778 0.0011 -0.1623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0535491763 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 0 407.69879999999966 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;7;8;2;3;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2174,-4.2804,.3037;-4.4947,2.2646,-1.6465;-1.2751,1.1848,1.5831;-3.0089,.2746,-1.9937;.247,1.4786,-1.0361;6.1015,1.8897,.211;1.1026,-.4649,-.2177;-1.4641,-1.51,-.2926;-2.8048,1.6794,-.1204;-3.927,3.6035,1.68;-4.2769,3.7014,.2055;-2.4669,3.2232,1.8589;-3.8462,2.4936,-.5473;-2.1151,1.951,1.1376;-2.4163,.5694,-.9546;-1.2454,-.2859,-.5692;.0805,.3414,-.6356;.9022,-1.7869,.1448;-.4047,-2.2983,.0673;2.403,.1215,-.1379;1.9521,-2.602,.568;-.6209,-3.6441,.3989;2.7462,.8534,.9909;3.3035,-.0252,-1.175;1.6972,-3.9193,.8872;.4149,-4.4566,.8014;3.9942,1.4347,1.0785;4.5639,.5518,-1.0931;4.914,1.2883,.0364;7.0867,1.7605,-.7953;-4.1289,4.5565,2.1681;-4.5661,2.8589,2.1601;-3.7659,4.559,-.2493;-5.3456,3.8594,.052;-2.2034,3.1186,2.9116;-1.8251,4.0102,1.4447;2.9577,-2.2147,.6448;2.0341,.9703,1.7982;3.0313,-.5937,-2.055;2.5128,-4.5515,1.2116;.2368,-5.4926,1.0531;4.2678,2.0085,1.9547;5.2497,.4196,-1.9183;6.7613,2.1904,-1.7456;7.3748,.7184,-.9548;7.9572,2.311,-.4456;-4.1072,1.4483,-2.0772; 0.000000 7.199106 0.000000 5.691530 4.686378 0.000000 5.162609 2.507700 4.077823 0.000000 6.405858 4.845037 3.043668 3.601107 0.000000 10.357767 10.764307 7.536192 9.511545 5.999934 0.000000 5.084568 6.389158 3.408506 4.539350 2.275718 5.542272 0.000000 2.932272 5.026466 3.288805 2.909447 3.523163 8.309654 2.772365 0.000000 6.003729 2.350969 2.342370 2.350464 3.192598 8.914962 4.458175 3.464056 0.000000 8.183671 3.630437 3.590514 5.041897 5.414336 10.279390 6.741613 6.008714 2.864025 0.000000 8.243824 2.354024 4.152345 4.264691 5.191203 10.535362 6.817327 5.942957 2.522227 1.518620 0.000000 7.667102 4.161546 2.377210 4.881674 4.334718 8.826672 5.536652 5.295029 2.532765 1.519444 2.497761 0.000000 7.018857 1.296621 3.586353 2.778003 4.245402 9.994784 5.775060 4.665606 1.389063 2.489803 1.486942 2.867829 0.000000 6.287777 3.675836 1.221119 3.662565 3.244672 8.268914 4.245778 3.801015 1.460121 2.511553 2.933630 1.504141 2.475834 0.000000 5.014297 2.769963 2.849742 1.232066 2.815386 8.697924 3.740969 2.380863 1.441921 4.292933 3.823297 3.867931 2.431725 2.525222 0.000000 4.202736 4.268972 2.606978 2.335308 2.357699 7.701833 2.380848 1.273886 2.548699 5.232322 5.068437 4.438584 3.806615 2.945016 1.500331 0.000000 5.246302 5.064918 2.733452 3.375452 1.217156 6.274264 1.367226 2.435391 3.221936 5.662436 5.566350 4.584314 4.478680 3.248935 2.527350 1.468262 0.000000 3.996867 6.982137 3.954842 4.911190 3.533740 6.368236 1.385399 2.422295 5.082114 7.398268 7.546427 6.276105 6.430296 4.905271 4.215765 2.715649 2.411161 0.000000 2.696401 6.362877 3.897151 4.201165 3.988430 7.738902 2.390548 1.368738 4.649585 7.059673 7.142150 6.160303 5.931635 4.704025 3.648885 2.271949 2.774440 1.405526 0.000000 6.396877 7.378800 4.197761 5.723295 2.701218 4.114286 1.428698 4.200030 5.435863 7.449678 7.586477 6.109239 6.696729 5.038559 4.908399 3.696252 2.385342 2.444229 3.712232 0.000000 4.502375 8.375531 5.077936 6.280839 4.704487 6.125444 2.430334 3.688308 6.436844 8.620228 8.869336 7.424694 7.799295 6.131586 5.608770 4.108681 3.689869 1.394922 2.428411 2.849465 0.000000 1.721270 7.355498 5.014871 5.175264 5.390264 8.709149 3.668563 2.396588 5.777488 8.068393 8.207343 7.259377 6.997796 5.838101 4.775830 3.550314 4.176877 2.415312 1.402799 4.859222 2.781138 0.000000 7.174035 7.834467 4.078233 6.508877 3.278110 3.597194 2.429052 4.996068 5.721167 7.250509 7.619238 5.791832 6.965360 4.985876 5.524235 4.434523 3.164482 3.329852 4.551390 1.388507 3.570707 5.649453 0.000000 7.125582 8.141102 5.480436 6.372352 3.409204 3.662882 2.440020 5.070841 6.428796 8.578948 8.558968 7.283755 7.606312 6.214061 5.754778 4.596414 3.288317 3.257534 4.523376 1.381273 3.391848 5.565490 2.402872 0.000000 3.974348 9.110468 5.947344 6.930810 5.910964 7.321132 3.675244 4.146179 7.254612 9.426150 9.707217 8.324550 8.597216 7.004043 6.360883 4.897076 4.804776 2.393809 2.778081 4.228112 1.379098 2.384950 4.887737 4.690052 0.000000 2.684748 8.675919 5.940778 6.474511 6.215416 8.541749 4.176780 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0.1750883 0.1019732 0.0729296 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= 779 779 779 779 779 MxSgAt= 47 MxSgA2= 47. 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= 770 RedAO= T EigKep= 1.26D-06 NBF= 770 NBsUse= 764 1.00D-06 EigRej= 8.77D-07 NBFU= 764 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= 779 779 779 779 779 MxSgAt= 47 MxSgA2= 47. 1 -1.55625275e+00 -1.24982376e+00 8.00244376e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014046873 -0.007598957 -0.000457677 -0.009273121 0.001371292 -0.011106687 0.010693779 -0.008126944 0.008009682 -0.008237263 -0.004928097 -0.015373410 0.003100092 0.018893174 -0.007048773 0.007173616 0.006889946 0.007601968 0.001865215 -0.001173125 0.000128604 -0.007248083 -0.008139213 0.001133058 0.000353160 -0.001672742 -0.001637889 -0.002587827 0.002865184 0.003405254 -0.003119769 0.002147689 -0.000981735 0.001738412 0.002349763 0.003953389 0.002851611 0.005444095 0.008321786 -0.006949445 0.007047571 -0.001876983 0.005309018 0.001937143 0.010721949 0.002213678 0.008262869 -0.003540350 -0.007223781 -0.009731701 0.002366445 0.002418642 -0.002036763 0.001490920 -0.002176022 -0.000714798 -0.000488368 0.004953903 0.001634440 0.000352791 0.005455697 0.000465063 0.000844234 0.006815154 0.000356966 0.001099344 -0.002739421 0.000920660 0.004254088 -0.000675697 -0.002481782 -0.004078608 0.003824537 -0.002841175 0.001552159 0.000224995 -0.004652228 0.001379342 0.000636507 0.002300978 0.004086599 0.003115921 -0.001466019 -0.005250401 -0.008555443 -0.003708553 -0.000089664 0.009694015 0.000037688 -0.007549997 -0.000273000 0.001514101 0.000792580 -0.000734091 -0.001676722 0.000463568 0.001037621 0.000560940 -0.001123129 -0.000964603 -0.000862246 -0.001381374 0.000950177 -0.001500956 0.000569875 0.001077072 0.000540221 -0.001289418 -0.000013596 0.001181841 -0.000422904 -0.001106968 -0.000247966 0.000227072 -0.000987275 -0.000625654 -0.000635400 0.001092503 -0.000983094 0.000491182 -0.000803656 -0.000828841 0.000134962 0.001433202 0.000701608 0.000229055 0.000529347 0.000490987 0.000295655 -0.001967397 0.001097973 -0.000905764 -0.000657499 -0.002084960 0.000873239 0.000587644 0.001064935 0.001426195 0.001195313 -0.001994591 -0.000966464 0.018893174 0.004594670 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1794.87912498229 -1794.87912653922 -0.000001556932 -1794.87912653419 0.000000005030 -1794.87912655929 -0.000000025101 -1794.87912656029 -0.000000000997 -1794.87912656045 -0.000000000167 -1794.87912656038 0.000000000074 -1794.87912656062 -0.000000000238 -1794.87912656 8 1.788360941916e+03 -1.019218104570e+04 3.617468937862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323325871 LenY= 11322685071 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) PT115899S 2023-04-17T04:45:02.000 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 Cl 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 C C H H H H H H H H H H H H H H H H H 0.207981 -0.275222 -0.244008 -0.308291 -0.267144 -0.215573 0.859939 0.391180 1.026182 -0.302034 -0.250963 -0.529223 -0.173435 -0.206181 -0.043491 0.298701 -0.710427 -0.282459 -0.392388 -0.632590 -0.084529 0.249651 0.070952 0.095390 -0.198912 -0.522220 -0.107372 0.092937 -0.533701 -0.292139 0.177482 0.181196 0.227986 0.203645 0.189022 0.212817 0.198698 0.172100 0.161719 0.172275 0.175120 0.160212 0.167138 0.170364 0.169110 0.175992 0.364515 -0.00000 -101.56140 -19.18542 -19.16221 -19.14400 -19.11855 -19.11341 -14.39394 -14.34714 -10.30090 -10.29325 -10.29218 -10.27337 -10.25184 -10.25107 -10.24888 -10.24644 -10.23694 -10.22089 -10.21782 -10.19632 -10.19600 -10.19193 -10.19090 -10.18936 -10.18820 -10.18819 -10.18241 -10.18052 -10.17850 -10.17645 -9.47599 -7.24063 -7.23097 -7.23026 -1.11459 -1.07468 -1.07437 -1.06462 -1.05076 -1.00166 -0.96184 -0.89870 -0.86776 -0.85265 -0.84701 -0.79449 -0.77734 -0.77215 -0.76439 -0.75517 -0.74756 -0.71823 -0.70056 -0.66903 -0.66024 -0.64326 -0.62844 -0.61881 -0.61400 -0.59110 -0.57999 -0.57089 -0.55946 -0.54433 -0.52722 -0.51395 -0.50933 -0.49891 -0.49268 -0.48726 -0.48310 -0.47100 -0.46549 -0.46231 -0.45831 -0.45631 -0.45497 -0.45199 -0.44276 -0.43926 -0.43779 -0.43578 -0.42374 -0.41692 -0.41435 -0.40868 -0.40072 -0.39430 -0.39298 -0.38647 -0.38314 -0.37789 -0.37190 -0.36311 -0.36046 -0.35506 -0.34343 -0.33951 -0.33591 -0.33130 -0.31969 -0.31943 -0.30200 -0.27319 -0.27160 -0.26961 -0.26640 -0.25302 -0.24301 -0.23815 -0.09034 -0.07490 -0.05042 -0.03182 -0.02706 -0.01721 -0.01332 0.00105 0.00390 0.01071 0.01449 0.02184 0.02396 0.02579 0.03081 0.03426 0.03815 0.04003 0.04461 0.04815 0.04959 0.05390 0.05582 0.05755 0.06037 0.06673 0.06842 0.07123 0.07450 0.07951 0.08284 0.08450 0.08502 0.09018 0.09486 0.09667 0.10064 0.10271 0.10484 0.10711 0.11124 0.11155 0.11471 0.11693 0.11769 0.12260 0.12497 0.12820 0.13042 0.13552 0.13802 0.14232 0.14404 0.14488 0.14859 0.15003 0.15311 0.15388 0.15633 0.16112 0.16229 0.16334 0.16626 0.16876 0.16969 0.17458 0.17837 0.17962 0.18238 0.18433 0.18814 0.19067 0.19459 0.19640 0.19803 0.19970 0.20006 0.20380 0.20555 0.20761 0.20888 0.21208 0.21299 0.21495 0.21579 0.21975 0.22030 0.22388 0.22558 0.22702 0.22939 0.23154 0.23404 0.23514 0.23999 0.24141 0.24357 0.24462 0.24766 0.25024 0.25096 0.25349 0.25389 0.26081 0.26133 0.26469 0.26704 0.26962 0.27225 0.27282 0.27480 0.27769 0.27988 0.28297 0.28739 0.28883 0.28992 0.29006 0.29425 0.29812 0.30029 0.30392 0.30896 0.30978 0.31379 0.31806 0.32075 0.32197 0.32669 0.33087 0.33286 0.33526 0.33618 0.34095 0.34467 0.34728 0.34873 0.35170 0.35558 0.35814 0.36028 0.36225 0.36501 0.36734 0.37619 0.37637 0.38262 0.38377 0.38487 0.38959 0.39675 0.39993 0.40553 0.41187 0.41639 0.41792 0.42564 0.42954 0.43761 0.44165 0.44691 0.45101 0.45304 0.45859 0.46171 0.46545 0.46659 0.47361 0.47764 0.47950 0.48494 0.49180 0.49584 0.49829 0.50575 0.51297 0.52091 0.52657 0.52899 0.54187 0.54514 0.55058 0.55795 0.56091 0.56373 0.56743 0.57112 0.57549 0.57959 0.58612 0.59447 0.59950 0.60280 0.60687 0.61010 0.61099 0.61903 0.62510 0.63109 0.63521 0.63659 0.63959 0.64329 0.64853 0.65300 0.65705 0.66003 0.66162 0.67265 0.67634 0.68157 0.68596 0.69139 0.69328 0.69725 0.70051 0.70487 0.70793 0.70983 0.71481 0.71546 0.72416 0.72883 0.72997 0.73415 0.73707 0.74315 0.74539 0.74994 0.75649 0.75957 0.76297 0.76496 0.77038 0.77485 0.78262 0.78660 0.78870 0.79349 0.80273 0.81015 0.81616 0.81860 0.82522 0.83393 0.83857 0.84687 0.84946 0.85911 0.86383 0.86686 0.87144 0.87224 0.88092 0.88387 0.89452 0.89752 0.90330 0.91144 0.91321 0.92040 0.92282 0.93829 0.94376 0.95172 0.95928 0.96254 0.97086 0.97443 0.98301 0.98886 0.99675 0.99780 1.00349 1.01136 1.01369 1.01873 1.02227 1.02709 1.03206 1.03565 1.04038 1.04718 1.05368 1.05483 1.06003 1.06686 1.07813 1.08307 1.08693 1.09250 1.10419 1.11000 1.11288 1.11971 1.12661 1.13583 1.14025 1.14751 1.15238 1.15988 1.17378 1.18622 1.18924 1.19473 1.21766 1.22148 1.22747 1.22874 1.23380 1.24077 1.24524 1.26258 1.26663 1.27819 1.28080 1.28628 1.29072 1.30402 1.30887 1.31504 1.32784 1.33545 1.35025 1.35848 1.36885 1.38137 1.39516 1.40208 1.40585 1.42094 1.43509 1.43774 1.44455 1.44835 1.45579 1.46937 1.47803 1.48248 1.48901 1.49883 1.50530 1.51516 1.51642 1.52919 1.53926 1.54432 1.55572 1.56202 1.56417 1.56896 1.57112 1.57173 1.57409 1.58213 1.58970 1.59379 1.59729 1.60487 1.60784 1.61116 1.61784 1.62313 1.62610 1.63047 1.64034 1.65333 1.65779 1.66631 1.67652 1.68495 1.69223 1.69709 1.70242 1.70598 1.71188 1.71908 1.72449 1.73955 1.74082 1.75193 1.75901 1.76217 1.76846 1.77782 1.78067 1.78523 1.78579 1.79558 1.80243 1.81471 1.83467 1.84926 1.85177 1.86225 1.87078 1.88082 1.88727 1.89104 1.89884 1.90214 1.90917 1.91168 1.91614 1.93128 1.93348 1.94133 1.94834 1.95777 1.96264 1.96655 1.97685 1.98197 1.99619 2.00097 2.00481 2.01689 2.02623 2.03114 2.05818 2.06876 2.07466 2.08131 2.08593 2.09574 2.10134 2.11641 2.11767 2.12250 2.13721 2.15568 2.16512 2.17391 2.18954 2.19127 2.19952 2.20124 2.21991 2.23055 2.24469 2.25274 2.25853 2.27134 2.27599 2.28372 2.29725 2.30810 2.31608 2.32255 2.33160 2.34055 2.37254 2.37466 2.40512 2.41182 2.42568 2.42878 2.44475 2.44826 2.45420 2.48757 2.49016 2.49200 2.52532 2.53014 2.54190 2.54893 2.55361 2.55754 2.57071 2.57435 2.58694 2.60991 2.63241 2.64450 2.65424 2.67530 2.67680 2.68246 2.69202 2.69928 2.70365 2.71308 2.71804 2.71913 2.72790 2.73535 2.74034 2.74406 2.75079 2.75101 2.75884 2.76562 2.77130 2.78157 2.78714 2.79123 2.79664 2.80070 2.80632 2.82164 2.82289 2.83723 2.84552 2.84906 2.85210 2.85799 2.85985 2.86814 2.87671 2.89067 2.89835 2.91457 2.92253 2.92858 2.93571 2.94947 2.96099 2.96672 2.97466 2.99659 3.01392 3.01667 3.02906 3.04037 3.04167 3.05564 3.06806 3.07326 3.08585 3.09395 3.10077 3.11338 3.13751 3.14810 3.16274 3.18089 3.18637 3.19874 3.20738 3.23394 3.23871 3.24439 3.25091 3.29809 3.30413 3.31706 3.33133 3.33763 3.35610 3.37098 3.37555 3.39383 3.40342 3.41640 3.44388 3.46418 3.46500 3.49587 3.50295 3.52675 3.54356 3.55633 3.60376 3.62133 3.63481 3.64667 3.64972 3.66332 3.73183 3.77849 3.78010 3.78452 3.82724 3.82983 3.85069 3.86623 3.87919 3.89382 3.93567 3.95729 3.99611 3.99897 4.03521 4.04615 4.08442 4.09150 4.10539 4.12163 4.13454 4.14918 4.16298 4.17812 4.22072 4.24354 4.25171 4.26936 4.38963 4.48881 4.49802 4.83277 4.85454 4.94512 4.99070 5.02043 5.02714 5.07481 5.10614 5.14396 5.25453 5.27414 5.30449 5.38175 5.42949 5.44456 5.71783 5.77859 5.78131 5.80906 5.84117 9.80272 23.58801 23.66288 23.69208 23.83630 23.84556 23.87635 23.89346 23.90908 23.91593 23.93261 23.94600 23.94822 23.95474 23.95711 23.98623 24.00434 24.01543 24.06087 24.06908 24.10357 24.16758 24.19045 25.86280 26.23532 26.68860 35.58600 35.73598 49.92394 49.95620 50.00081 50.02534 50.07022 215.79782 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 Cl 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 C C H H H H H H H H H H H H H H H H H 0.246737 -0.274981 -0.250373 -0.301940 -0.287669 -0.233201 0.869709 0.382399 1.090456 -0.290443 -0.230259 -0.530051 -0.219076 -0.317538 0.007845 0.257368 -0.737321 -0.405673 -0.330373 -0.613248 0.001251 0.215105 0.115798 0.066350 -0.187667 -0.544057 -0.155764 0.153179 -0.515351 -0.285779 0.178195 0.181438 0.228975 0.205301 0.190660 0.213937 0.202670 0.172186 0.163599 0.175371 0.178758 0.163069 0.169518 0.173007 0.170376 0.178063 0.359445 -0.00000 -1.40368577e+00 -1.09399659e+00 7.98317688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5678 -2.7807 2.0291 4.9577 -123.8419 -167.5931 -182.3685 -26.8152 22.5165 -0.0735 34.0926 -9.6586 -24.4339 -26.8152 22.5165 -0.0735 -80.4755 -29.3721 2.1745 0.0664 -151.4012 -22.8385 -27.1439 -20.1249 34.1386 -55.4240 -9606.8998 -5966.1306 -1355.7319 129.3208 743.5053 -356.9914 78.5492 45.1146 -33.9397 -2525.0896 -2117.1685 -1273.3059 88.7761 81.8276 19.3583 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-FUENLABRADA APULGAR Optimization fenquinotrione CONF7 octanol EM64L-G16RevC.01 135 C1[X(C22H17ClN2O5)] 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 0 407.69879999999966 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Optimization fenquinotrione CONF7 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 35 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/27_herbicides/fenquinotrione/gaussian/octanol/CONF7/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 1 2 2 3 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 15 16 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 30 30 30 22 13 47 14 15 17 29 30 17 18 20 16 19 13 14 15 11 12 31 32 13 33 34 14 35 36 16 17 19 21 22 23 24 25 37 26 27 38 28 39 26 40 41 29 42 29 43 44 45 46 1.7554 1.3113 1.0038 1.2308 1.2442 1.23 1.3624 1.4335 1.3797 1.3972 1.4457 1.2856 1.3767 1.3969 1.4703 1.4486 1.5281 1.5283 1.0917 1.0948 1.4911 1.0991 1.0924 1.5127 1.0913 1.0989 1.5113 1.4738 1.4171 1.4015 1.4121 1.3941 1.3874 1.3845 1.081 1.3813 1.3864 1.0838 1.3946 1.0838 1.4002 1.0837 1.0822 1.4022 1.0836 1.3991 1.0811 1.0943 1.0944 1.0892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 29 17 17 18 16 13 13 14 11 11 11 12 12 31 10 10 10 13 13 33 10 10 10 14 14 35 2 2 9 3 3 9 4 4 9 8 8 15 5 5 7 7 7 19 8 8 18 7 7 23 18 18 25 1 1 19 20 20 27 20 20 28 21 21 26 22 22 25 23 23 29 24 24 29 6 6 27 6 6 6 44 44 45 2 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 47 30 18 20 20 19 14 15 15 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 9 11 11 9 12 12 9 16 16 15 17 17 7 16 16 19 21 21 18 22 22 23 24 24 25 37 37 19 26 26 27 38 38 28 39 39 26 40 40 25 41 41 29 42 42 29 43 43 27 28 28 44 45 46 45 46 46 107.8765 118.711 122.1025 117.5601 120.3364 118.4902 119.9096 118.7648 121.3198 110.2587 109.7999 109.3963 110.3004 109.6365 107.3975 112.0127 110.3792 112.4198 106.4749 108.391 106.8574 112.9345 112.2739 109.8945 107.9715 106.0815 107.3511 122.0788 114.7353 123.1796 121.8 120.4005 117.7839 122.6546 116.6781 120.6673 117.8758 125.3485 116.6207 123.1672 122.5198 114.3077 117.9643 121.5557 120.4774 121.6185 120.3319 118.0423 119.4608 119.8246 120.7142 119.4403 120.1155 120.4442 119.3975 119.0012 121.6012 119.5772 119.8157 120.607 120.0764 119.8332 120.0904 121.4111 119.4289 119.1599 119.0266 120.2756 120.6976 120.1273 120.9031 118.969 119.47 119.2637 121.266 115.6736 124.2918 120.0346 111.0699 111.144 105.6073 109.984 109.4819 109.449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 47 47 30 30 29 29 29 18 18 20 20 17 17 20 20 17 17 18 18 19 19 16 16 14 14 15 15 13 13 15 15 13 13 14 14 12 12 12 31 31 31 32 32 32 11 11 11 31 31 31 32 32 32 10 10 33 33 34 34 10 10 35 35 36 36 4 4 9 9 8 8 15 15 7 7 21 21 7 7 19 19 8 8 18 18 7 7 24 24 7 7 23 23 18 18 37 37 1 1 19 19 20 20 38 38 20 20 39 39 21 21 40 40 23 23 42 42 24 24 43 43 2 2 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 13 13 29 29 30 30 30 17 17 17 17 18 18 18 18 20 20 20 20 16 16 19 19 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 29 29 29 29 9 11 27 28 44 45 46 5 16 5 16 19 21 19 21 23 24 23 24 15 17 18 22 2 11 2 11 3 12 3 12 4 16 4 16 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 2 9 2 9 2 9 3 9 3 9 3 9 8 17 8 17 5 7 5 7 8 22 8 22 25 37 25 37 1 26 1 26 27 38 27 38 28 39 28 39 26 40 26 40 25 41 25 41 29 42 29 42 29 43 29 43 22 41 22 41 6 28 6 28 6 27 6 27 0.1256 179.2403 -178.7427 1.237 60.9519 -61.8462 179.5529 -177.0865 2.0957 3.2678 -177.55 0.9064 -179.6774 -179.4575 -0.0413 89.4579 -90.3144 -90.1944 90.0333 179.4093 4.1018 -0.55 178.445 179.7521 0.7128 0.614 -178.4253 177.2143 -4.2135 -3.6701 174.9021 -2.8637 177.0976 178.0108 -2.0279 50.1915 -68.2658 172.5307 171.9228 53.4655 -65.738 -70.4533 171.0894 51.8859 -54.4564 -176.8243 63.7724 -175.8906 61.7415 -57.6618 66.0443 -56.3235 -175.7269 156.35 -24.5462 -82.9024 96.2013 31.7435 -149.1528 -149.7686 31.6382 -25.0235 156.3834 89.7987 -88.7945 -69.1825 106.537 110.854 -73.4265 174.307 -4.8812 -1.0533 179.7586 -1.9089 179.074 178.6684 -0.3488 -179.2359 0.7169 0.1658 -179.8814 1.1391 -178.7761 -179.8305 0.2542 179.9723 -0.1695 -0.2575 179.6007 179.9864 -0.0223 0.217 -179.7917 0.1245 -179.9524 -179.8282 0.095 -179.8911 -0.0397 0.0245 179.8759 0.1692 179.8859 -179.6879 0.0288 -0.0875 -179.9067 179.9213 0.102 -0.2201 179.9292 179.8566 0.0059 179.9379 -0.0428 0.2157 -179.7649 -179.9778 0.0011 -0.1623 179.8166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00272 0.00340 0.00410 0.00416 0.00924 0.01044 0.01063 0.01213 0.01332 0.01376 0.01642 0.01686 0.01736 0.01754 0.01875 0.01888 0.01980 0.02118 0.02138 0.02141 0.02226 0.02305 0.02378 0.02518 0.02582 0.02627 0.02772 0.02852 0.02931 0.02966 0.03019 0.03173 0.03697 0.03834 0.03938 0.04104 0.04239 0.04347 0.04934 0.05307 0.06247 0.07401 0.07448 0.07753 0.08515 0.08565 0.08722 0.09466 0.10429 0.10911 0.11169 0.11277 0.11559 0.11956 0.12262 0.12331 0.12825 0.15440 0.15714 0.16265 0.17290 0.17603 0.18238 0.18582 0.18597 0.18791 0.18849 0.18915 0.18994 0.19173 0.19640 0.19852 0.19974 0.20746 0.20854 0.21150 0.21312 0.22005 0.22377 0.22389 0.24233 0.24493 0.24820 0.25267 0.26824 0.27044 0.27427 0.27539 0.28336 0.29685 0.30185 0.31525 0.32038 0.32430 0.32555 0.32632 0.32922 0.32968 0.33475 0.33835 0.33959 0.34121 0.34148 0.34640 0.35520 0.35781 0.35888 0.35971 0.36040 0.36299 0.36355 0.36595 0.36601 0.37324 0.38066 0.39505 0.40823 0.41411 0.43040 0.44928 0.45882 0.46687 0.46966 0.47411 0.48144 0.49877 0.50583 0.53098 0.58362 0.61823 0.68036 0.74596 0.74869 0.88901 Angle between quadratic step and forces= 74.68 degrees. 1 2 0.00026558 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.31715 2.47799 1.89693 2.32584 2.35118 2.32437 2.57463 2.70884 2.60724 2.64034 2.73191 2.42934 2.60154 2.63974 2.77843 2.73754 2.88770 2.88808 2.06298 2.06881 2.81772 2.07698 2.06434 2.85863 2.06232 2.07670 2.85588 2.78503 2.67794 2.64839 2.66855 2.63449 2.62174 2.61628 2.04282 2.61034 2.61982 2.04801 2.63545 2.04815 2.64591 2.04790 2.04502 2.64977 2.04779 2.64393 2.04296 2.06797 2.06811 2.05821 1.88280 2.07190 2.13109 2.05181 2.10027 2.06804 2.09282 2.07284 2.11743 1.92438 1.91637 1.90933 1.92510 1.91352 1.87444 1.95499 1.92648 1.96210 1.85834 1.89178 1.86501 1.97108 1.95955 1.91802 1.88446 1.85147 1.87363 2.13068 2.00251 2.14989 2.12581 2.10139 2.05572 2.14073 2.03642 2.10604 2.05732 2.18774 2.03541 2.14967 2.13837 1.99505 2.05887 2.12155 2.10273 2.12264 2.10019 2.06023 2.08498 2.09133 2.10686 2.08463 2.09641 2.10215 2.08388 2.07696 2.12234 2.08702 2.09118 2.10499 2.09573 2.09148 2.09597 2.11902 2.08443 2.07973 2.07741 2.09920 2.10657 2.09662 2.11016 2.07640 2.08514 2.08155 2.11649 2.01889 2.16930 2.09500 1.93853 1.93983 1.84319 1.91958 1.91082 1.91025 0.00219 3.12833 -3.11965 0.02159 1.06381 -1.07942 3.13379 -3.09074 0.03658 0.05703 -3.09883 0.01582 -3.13596 -3.13212 -0.00072 1.56133 -1.57628 -1.57419 1.57138 3.13128 0.07159 -0.00960 3.11445 3.13727 0.01244 0.01072 -3.11411 3.09297 -0.07354 -0.06406 3.05262 -0.04998 3.09094 3.10687 -0.03539 0.87601 -1.19146 3.01123 3.00062 0.93315 -1.14734 -1.22964 2.98607 0.90558 -0.95044 -3.08617 1.11304 -3.06987 1.07759 -1.00639 1.15269 -0.98303 -3.06701 2.72882 -0.42841 -1.44692 1.67903 0.55403 -2.60321 -2.61396 0.55219 -0.43674 2.72941 1.56728 -1.54976 -1.20746 1.85942 1.93477 -1.28153 3.04223 -0.08519 -0.01838 3.13738 -0.03332 3.12543 3.11835 -0.00609 -3.12826 0.01251 0.00289 -3.13952 0.01988 -3.12023 -3.13864 0.00444 3.14111 -0.00296 -0.00449 3.13462 3.14135 -0.00039 0.00379 -3.13796 0.00217 -3.14076 -3.13859 0.00166 -3.13969 -0.00069 0.00043 3.13943 0.00295 3.13960 -3.13614 0.00050 -0.00153 -3.13996 3.14022 0.00178 -0.00384 3.14036 3.13909 0.00010 3.14051 -0.00075 0.00376 -3.13749 -3.14120 0.00002 -0.00283 3.13839 0.00000 0.00001 -0.00000 0.00000 0.00000 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0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00010 0.00011 -0.00009 -0.00010 0.00007 0.00006 0.00006 0.00013 0.00019 0.00003 0.00008 -0.00014 -0.00010 -0.00004 0.00001 0.00008 0.00005 -0.00003 -0.00005 -0.00000 0.00001 0.00005 0.00006 -0.00018 -0.00019 -0.00017 -0.00018 0.00014 0.00010 0.00013 0.00009 0.00012 0.00017 0.00013 0.00018 -0.00013 -0.00020 -0.00018 -0.00013 -0.00020 -0.00018 -0.00015 -0.00021 -0.00019 0.00005 0.00007 0.00009 0.00005 0.00007 0.00009 0.00007 0.00009 0.00011 0.00020 0.00020 0.00027 0.00027 0.00024 0.00025 -0.00007 -0.00003 -0.00008 -0.00004 -0.00011 -0.00007 -0.00022 -0.00023 -0.00028 -0.00028 -0.00007 -0.00013 -0.00006 -0.00012 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 3.31716 2.47802 1.89692 2.32584 2.35118 2.32435 2.57465 2.70886 2.60722 2.64035 2.73191 2.42933 2.60156 2.63972 2.77843 2.73752 2.88769 2.88807 2.06299 2.06880 2.81772 2.07697 2.06434 2.85863 2.06232 2.07669 2.85587 2.78503 2.67793 2.64839 2.66854 2.63448 2.62175 2.61628 2.04282 2.61034 2.61983 2.04801 2.63545 2.04815 2.64591 2.04790 2.04502 2.64976 2.04779 2.64392 2.04297 2.06796 2.06811 2.05821 1.88279 2.07188 2.13108 2.05182 2.10027 2.06803 2.09280 2.07287 2.11742 1.92440 1.91636 1.90933 1.92509 1.91351 1.87443 1.95501 1.92652 1.96207 1.85836 1.89175 1.86499 1.97109 1.95954 1.91804 1.88444 1.85148 1.87361 2.13066 2.00249 2.14993 2.12582 2.10136 2.05573 2.14072 2.03642 2.10604 2.05732 2.18775 2.03540 2.14970 2.13835 1.99505 2.05888 2.12154 2.10272 2.12263 2.10020 2.06022 2.08497 2.09135 2.10686 2.08463 2.09641 2.10214 2.08388 2.07695 2.12236 2.08702 2.09117 2.10500 2.09573 2.09148 2.09598 2.11902 2.08442 2.07974 2.07739 2.09921 2.10658 2.09661 2.11017 2.07640 2.08514 2.08156 2.11649 2.01888 2.16929 2.09501 1.93853 1.93982 1.84319 1.91960 1.91082 1.91025 0.00229 3.12844 -3.11974 0.02149 1.06388 -1.07936 3.13385 -3.09061 0.03677 0.05706 -3.09875 0.01568 -3.13606 -3.13216 -0.00071 1.56141 -1.57623 -1.57422 1.57133 3.13128 0.07160 -0.00955 3.11452 3.13709 0.01225 0.01055 -3.11429 3.09311 -0.07344 -0.06393 3.05270 -0.04987 3.09111 3.10700 -0.03521 0.87588 -1.19166 3.01105 3.00048 0.93295 -1.14752 -1.22979 2.98586 0.90539 -0.95039 -3.08610 1.11312 -3.06982 1.07766 -1.00630 1.15277 -0.98294 -3.06690 2.72902 -0.42821 -1.44665 1.67930 0.55427 -2.60296 -2.61403 0.55216 -0.43683 2.72936 1.56717 -1.54982 -1.20769 1.85919 1.93449 -1.28182 3.04216 -0.08532 -0.01844 3.13726 -0.03330 3.12543 3.11833 -0.00613 -3.12827 0.01248 0.00292 -3.13951 0.01990 -3.12022 -3.13860 0.00446 3.14109 -0.00299 -0.00449 3.13462 3.14138 -0.00037 0.00379 -3.13796 0.00217 -3.14076 -3.13858 0.00168 -3.13970 -0.00069 0.00042 3.13944 0.00294 3.13960 -3.13615 0.00050 -0.00152 -3.13995 3.14023 0.00180 -0.00385 3.14034 3.13907 0.00007 3.14052 -0.00073 0.00377 -3.13748 -3.14121 0.00001 -0.00284 3.13837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001319 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.572760e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 15 16 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 30 30 30 22 13 47 14 15 17 29 30 17 18 20 16 19 13 14 15 11 12 31 32 13 33 34 14 35 36 16 17 19 21 22 23 24 25 37 26 27 38 28 39 26 40 41 29 42 29 43 44 45 46 1.7554 1.3113 1.0038 1.2308 1.2442 1.23 1.3624 1.4335 1.3797 1.3972 1.4457 1.2856 1.3767 1.3969 1.4703 1.4486 1.5281 1.5283 1.0917 1.0948 1.4911 1.0991 1.0924 1.5127 1.0913 1.0989 1.5113 1.4738 1.4171 1.4015 1.4121 1.3941 1.3874 1.3845 1.081 1.3813 1.3864 1.0838 1.3946 1.0838 1.4002 1.0837 1.0822 1.4022 1.0836 1.3991 1.0811 1.0943 1.0944 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 29 17 17 18 16 13 13 14 11 11 11 12 12 31 10 10 10 13 13 33 10 10 10 14 14 35 2 2 9 3 3 9 4 4 9 8 8 15 5 5 7 7 7 19 8 8 18 7 7 23 18 18 25 1 1 19 20 20 27 20 20 28 21 21 26 22 22 25 23 23 29 24 24 29 6 6 27 6 6 6 44 44 45 2 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 47 30 18 20 20 19 14 15 15 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 9 11 11 9 12 12 9 16 16 15 17 17 7 16 16 19 21 21 18 22 22 23 24 24 25 37 37 19 26 26 27 38 38 28 39 39 26 40 40 25 41 41 29 42 42 29 43 43 27 28 28 44 45 46 45 46 46 107.8765 118.711 122.1025 117.5601 120.3364 118.4902 119.9096 118.7648 121.3198 110.2587 109.7999 109.3963 110.3004 109.6365 107.3975 112.0127 110.3792 112.4198 106.4749 108.391 106.8574 112.9345 112.2739 109.8945 107.9715 106.0815 107.3511 122.0788 114.7353 123.1796 121.8 120.4005 117.7839 122.6546 116.6781 120.6673 117.8758 125.3485 116.6207 123.1672 122.5198 114.3077 117.9643 121.5557 120.4774 121.6185 120.3319 118.0423 119.4608 119.8246 120.7142 119.4403 120.1155 120.4442 119.3975 119.0012 121.6012 119.5772 119.8157 120.607 120.0764 119.8332 120.0904 121.4111 119.4289 119.1599 119.0266 120.2756 120.6976 120.1273 120.9031 118.969 119.47 119.2637 121.266 115.6736 124.2918 120.0346 111.0699 111.144 105.6073 109.984 109.4819 109.449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 47 47 30 30 29 29 29 18 18 20 20 17 17 20 20 17 17 18 18 19 19 16 16 14 14 15 15 13 13 15 15 13 13 14 14 12 12 12 31 31 31 32 32 32 11 11 11 31 31 31 32 32 32 10 10 33 33 34 34 10 10 35 35 36 36 4 4 9 9 8 8 15 15 7 7 21 21 7 7 19 19 8 8 18 18 7 7 24 24 7 7 23 23 18 18 37 37 1 1 19 19 20 20 38 38 20 20 39 39 21 21 40 40 23 23 42 42 24 24 43 2 2 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 13 13 29 29 30 30 30 17 17 17 17 18 18 18 18 20 20 20 20 16 16 19 19 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 29 29 29 9 11 27 28 44 45 46 5 16 5 16 19 21 19 21 23 24 23 24 15 17 18 22 2 11 2 11 3 12 3 12 4 16 4 16 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 2 9 2 9 2 9 3 9 3 9 3 9 8 17 8 17 5 7 5 7 8 22 8 22 25 37 25 37 1 26 1 26 27 38 27 38 28 39 28 39 26 40 26 40 25 41 25 41 29 42 29 42 29 43 29 43 22 41 22 41 6 28 6 28 6 27 6 0.1256 179.2403 -178.7427 1.237 60.9519 -61.8462 179.5529 -177.0865 2.0957 3.2678 -177.55 0.9064 -179.6774 -179.4575 -0.0413 89.4579 -90.3144 -90.1944 90.0333 179.4093 4.1018 -0.55 178.445 179.7521 0.7128 0.614 -178.4253 177.2143 -4.2135 -3.6701 174.9021 -2.8637 177.0976 178.0108 -2.0279 50.1915 -68.2658 172.5307 171.9228 53.4655 -65.738 -70.4533 171.0894 51.8859 -54.4564 -176.8243 63.7724 -175.8906 61.7415 -57.6618 66.0443 -56.3235 -175.7269 156.35 -24.5462 -82.9024 96.2013 31.7435 -149.1528 -149.7686 31.6382 -25.0235 156.3834 89.7987 -88.7945 -69.1825 106.537 110.854 -73.4265 174.307 -4.8812 -1.0533 179.7586 -1.9089 179.074 178.6684 -0.3488 -179.2359 0.7169 0.1658 -179.8814 1.1391 -178.7761 -179.8305 0.2542 179.9723 -0.1695 -0.2575 179.6007 179.9864 -0.0223 0.217 -179.7917 0.1245 -179.9524 -179.8282 0.095 -179.8911 -0.0397 0.0245 179.8759 0.1692 179.8859 -179.6879 0.0288 -0.0875 -179.9067 179.9213 0.102 -0.2201 179.9292 179.8566 0.0059 179.9379 -0.0428 0.2157 -179.7649 -179.9778 0.0011 -0.1623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 800 A 770 A 770 1233 800 110 110 2991.5223631319 47 47 47 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 -0.0529744902 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.283008 0.000000 5.691795 4.726423 0.000000 5.305449 2.527863 4.121336 0.000000 6.493073 4.882815 3.147172 3.569076 0.000000 10.439586 10.903664 7.850876 9.510844 6.072017 0.000000 5.150622 6.443782 3.548648 4.529958 2.296364 5.583200 0.000000 2.988664 5.064056 3.299275 2.960289 3.553408 8.377191 2.794988 0.000000 6.016118 2.369901 2.362984 2.364660 3.277415 9.143086 4.542190 3.461436 0.000000 8.100225 3.652652 3.626118 5.075248 5.597157 10.767236 6.909740 5.996848 2.891357 0.000000 8.221478 2.362004 4.176154 4.289336 5.326370 10.897832 6.943474 5.946692 2.540548 1.528107 0.000000 7.595046 4.184010 2.384844 4.918038 4.538534 9.340462 5.723896 5.286788 2.554126 1.528309 2.507620 0.000000 7.042457 1.311297 3.607892 2.798357 4.326196 10.228137 5.858094 4.676290 1.396893 2.503289 1.491076 2.876308 0.000000 6.259688 3.698584 1.230780 3.691029 3.388900 8.626549 4.389673 3.794545 1.470280 2.534928 2.946199 1.512724 2.482185 0.000000 5.089017 2.794955 2.879172 1.244192 2.829731 8.790668 3.767788 2.398606 1.448641 4.323654 3.847931 3.898433 2.448968 2.544523 0.000000 4.271088 4.305201 2.650172 2.349546 2.373592 7.774374 2.397826 1.285551 2.572116 5.281925 5.111250 4.491639 3.838020 2.984402 1.511265 0.000000 5.317953 5.105554 2.836684 3.355592 1.230001 6.339766 1.379694 2.452936 3.289844 5.802181 5.671238 4.740416 4.545051 3.367449 2.540063 1.473773 0.000000 4.046275 7.037280 4.055511 4.926555 3.564796 6.403955 1.397206 2.439049 5.141413 7.505821 7.633671 6.395686 6.493429 5.000416 4.244959 2.733927 2.429949 0.000000 2.740245 6.409365 3.934696 4.243568 4.024162 7.790032 2.411904 1.376674 4.669280 7.079795 7.170791 6.186865 5.960524 4.728956 3.673905 2.288291 2.796228 1.417103 0.000000 6.472530 7.456059 4.412216 5.709409 2.733916 4.137939 1.445666 4.240465 5.570959 7.723216 7.787778 6.411858 6.827866 5.265087 4.955670 3.733146 2.416445 2.466280 3.747172 0.000000 4.547390 8.438301 5.195654 6.299611 4.737891 6.136868 2.442499 3.712802 6.508062 8.749730 8.972592 7.567068 7.873904 6.244127 5.645316 4.134066 3.712848 1.401470 2.446818 2.861305 0.000000 1.755362 7.416052 5.032090 5.252780 5.435940 8.746301 3.693055 2.419272 5.792316 8.048982 8.216500 7.244828 7.024009 5.839183 4.816623 3.580751 4.207961 2.425670 1.412135 4.891746 2.792081 0.000000 7.229141 8.051172 4.396978 6.601765 3.397462 3.621784 2.452749 5.069562 5.983189 7.693137 7.979883 6.252501 7.238071 5.344345 5.673837 4.537456 3.257688 3.314549 4.573277 1.394112 3.492503 5.642857 0.000000 7.213057 8.096922 5.650724 6.241284 3.366920 3.689608 2.451480 5.078978 6.478616 8.784901 8.672476 7.537909 7.638407 6.379755 5.711163 4.573775 3.264368 3.313291 4.567484 1.387364 3.488682 5.629324 2.417452 0.000000 4.011660 9.179815 6.034499 6.976926 5.953378 7.324977 3.695381 4.177177 7.312697 9.507809 9.782930 8.414752 8.661445 7.082636 6.405973 4.930802 4.835793 2.405880 2.800759 4.245565 1.384474 2.396958 4.806510 4.795493 0.000000 2.709343 8.741027 5.980797 6.543323 6.260997 8.559812 4.199935 3.688760 7.020485 9.207155 9.459232 8.286590 8.302382 6.923278 6.073546 4.726220 5.051657 2.803161 2.438541 5.104483 2.428533 1.381333 5.752964 5.737246 1.400155 0.000000 8.533846 9.173523 5.634497 7.810720 4.414801 2.340454 3.722138 6.425486 7.183766 8.741748 9.024016 7.274479 8.367783 6.518468 6.925761 5.854441 4.496909 4.558494 5.885093 2.402808 4.489883 6.895051 1.386351 2.787048 5.755202 6.855492 0.000000 8.529446 9.221332 6.670375 7.516044 4.399769 2.441649 3.731799 6.442594 7.610727 9.726293 9.650729 8.415293 8.725021 7.401630 6.965187 5.892168 4.511381 4.567658 5.890367 2.410200 4.496171 6.893315 2.798351 1.394623 5.754455 6.851068 2.426425 0.000000 9.119684 9.713042 6.661724 8.218186 4.840326 1.362434 4.223940 7.018561 7.920602 9.705517 9.809977 8.296663 9.053338 7.460479 7.496373 6.434187 5.013177 5.075564 6.448808 2.778276 4.919658 7.446646 2.416514 2.412955 6.178519 7.347324 1.402198 1.399107 0.000000 11.259261 11.663820 8.996832 10.197591 6.874895 1.433456 6.460305 9.228877 10.077125 11.852134 11.847016 10.477386 11.109434 9.710346 9.612663 8.626425 7.191186 7.262796 8.638168 5.041005 6.958702 9.569315 4.820395 4.234719 8.099985 9.347855 3.663672 2.841247 2.405706 0.000000 9.135785 4.486620 4.487081 6.111877 6.436807 11.313028 7.819027 7.058938 3.937211 1.091684 2.158020 2.164532 3.437058 3.473808 5.380892 6.320760 6.736729 8.464348 8.102903 8.528884 9.671824 9.071184 8.377576 9.594519 10.453618 10.194718 9.334199 10.449983 10.329782 12.419504 0.000000 7.605184 3.871552 3.788245 5.149541 6.099431 11.357722 7.135640 5.849570 3.129269 1.094765 2.155173 2.158415 2.833248 2.831276 4.435614 5.353088 6.096249 7.537163 6.939012 8.086687 8.759204 7.751749 8.101165 9.201801 9.372778 8.931332 9.237356 10.226687 10.241582 12.469572 1.762094 0.000000 8.999054 2.783599 4.580670 4.716493 5.260102 10.599364 7.127247 6.511436 3.055271 2.170906 1.099088 2.824347 2.088259 3.387824 4.299831 5.521588 5.831568 7.984537 7.687815 7.803572 9.312062 8.838132 7.949652 8.599758 10.237533 10.039969 8.871835 9.466849 9.590821 11.499621 2.461272 3.066422 0.000000 8.678406 2.465482 5.136484 4.742886 6.284492 11.958582 7.871846 6.619008 3.359088 2.191291 1.092400 3.473745 2.108186 3.920101 4.524384 5.887059 6.584727 8.487806 7.903465 8.781725 9.843379 8.863715 9.030398 9.636385 10.582677 10.154080 10.094900 10.649080 10.859118 12.881334 2.565035 2.475298 1.760024 0.000000 7.700739 5.191532 2.513875 5.745850 5.127656 9.410170 5.978561 5.629962 3.416037 2.188861 3.474533 1.091333 3.884214 2.120868 4.645438 4.989239 5.196422 6.534005 6.366054 6.611516 7.580574 7.319226 6.267646 7.839386 8.360812 8.257903 7.262053 8.665917 8.408186 10.635427 2.544567 2.502737 3.830446 4.338428 0.000000 8.349154 4.468422 2.861371 5.264000 4.332008 8.834811 5.801384 5.817651 3.001945 2.164819 2.779430 1.098940 3.231710 2.101662 4.281039 4.850237 4.800090 6.673650 6.663368 6.275842 7.822728 7.834247 6.038672 7.314498 8.803373 8.823752 6.912306 8.060432 7.878747 9.939223 2.487423 3.067521 2.650003 3.810176 1.764656 0.000000 5.628347 9.043454 5.648170 6.973851 4.895021 5.182086 2.687265 4.591492 7.074179 9.242530 9.479289 7.962616 8.438042 6.720131 6.284179 4.794480 4.063574 2.157081 3.426303 2.513798 1.081013 3.873072 2.970157 2.973007 2.145237 3.407313 3.713203 3.724301 4.041352 5.995445 10.110657 9.352174 9.714644 10.407387 7.953636 8.088878 0.000000 6.955318 7.809614 3.702585 6.527036 3.554213 4.490279 2.663096 4.863303 5.593564 7.038040 7.503726 5.559745 6.872186 4.743612 5.470003 4.381338 3.309587 3.360834 4.435917 2.149544 3.640607 5.464879 1.083760 3.395258 4.835306 5.644238 2.150920 3.882040 3.403408 5.777936 7.690588 7.388851 7.550459 8.556807 5.434819 5.435331 3.324828 0.000000 6.927665 7.897473 6.006006 5.869433 3.506748 4.585459 2.664113 4.884017 6.502552 9.026806 8.764543 7.898088 7.605698 6.637999 5.542743 4.451749 3.325400 3.360552 4.427726 2.143727 3.634304 5.441710 3.396536 1.083835 4.815707 5.616380 3.870837 2.152984 3.397843 4.895514 9.898307 9.402865 8.726291 9.661599 8.299527 7.732249 3.328604 4.284473 0.000000 4.857229 10.256803 6.981012 8.047733 6.865922 7.431698 4.574549 5.260809 8.363728 10.497413 10.819538 9.360378 9.722288 8.071007 7.477542 5.993007 5.800494 3.387419 3.884449 4.880445 2.136718 3.375260 5.310709 5.299761 1.083704 2.147907 6.066810 6.064688 6.413631 8.150591 11.418052 10.363880 11.257259 11.634945 9.245848 9.723225 2.464722 5.390546 5.370437 0.000000 2.842172 9.541111 6.888531 7.362787 7.324032 9.481298 5.282091 4.559126 7.895891 9.999675 10.284541 9.144347 9.138182 7.811076 6.957299 5.683065 6.107785 3.885335 3.417663 6.161371 3.407668 2.141606 6.769375 6.751061 2.163008 1.082178 7.829612 7.822143 8.310070 10.242985 10.983796 9.637441 10.924723 10.924892 9.070171 9.744363 4.299362 6.632586 6.599712 2.480699 0.000000 9.240184 9.786853 6.005353 8.599556 5.189916 2.532827 4.603920 7.190153 7.729406 8.976157 9.395361 7.470720 8.886089 6.897997 7.635922 6.619989 5.314701 5.377409 6.660561 3.392868 5.251401 7.623191 2.153926 3.870556 6.434754 7.541063 1.083646 3.400801 2.147635 3.964570 9.469193 9.490567 9.216396 10.482030 7.333267 7.065908 4.470741 2.494692 4.954375 6.673279 8.475764 0.000000 9.199792 9.837678 7.635372 8.089029 5.144147 2.735248 4.591789 7.185092 8.395331 10.597755 10.416873 9.335245 9.448644 8.304978 7.669062 6.648607 5.309342 5.363465 6.637901 3.383974 5.237359 7.589436 3.879323 2.141906 6.409494 7.505910 3.414303 1.081090 2.167102 2.549954 11.327775 11.119510 10.190302 11.387215 9.645370 8.948714 4.469109 4.962941 2.466497 6.649580 8.435788 4.302785 0.000000 11.359957 11.206237 8.949246 9.819998 6.557635 2.092899 6.457098 9.161401 9.792776 11.611048 11.478984 10.304980 10.734121 9.545502 9.320685 8.458179 7.015102 7.389518 8.705555 5.094161 7.265017 9.727952 5.045451 4.164762 8.471315 9.638824 4.025361 2.834975 2.728168 1.094322 12.175217 12.280609 11.067119 12.486195 10.568230 9.711189 6.388838 6.037974 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3.219735 4.640194 1.880228 3.834413 2.229624 3.697044 4.574639 6.400672 5.734899 6.948567 7.795510 6.724194 7.687088 7.510083 8.504314 8.047668 8.839390 8.693234 9.298332 11.234090 5.282849 4.502567 3.627949 3.431949 5.607997 4.945046 8.431128 7.530214 7.211265 9.581421 8.842931 9.537935 9.266774 10.781026 11.474436 12.190873 0.000000 C22H17ClN2O5 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 0 407.69879999999966 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;7;8;2;3;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7059,4.6363,.0589;4.7376,-1.7014,-1.8607;1.6646,-.8358,1.6245;2.8985,-.0045,-2.2189;-.0508,-1.5377,-.9191;-5.9046,-2.5028,.3735;-1.1398,.3509,-.1975;1.2869,1.7178,-.4301;3.128,-1.2039,-.194;4.7844,-2.6838,1.657;4.9838,-2.9029,.1579;3.2971,-2.5382,1.9773;4.2531,-1.8903,-.657;2.6218,-1.4568,1.1631;2.4712,-.2643,-1.0797;1.2133,.4528,-.6469;-.0224,-.3492,-.6035;-1.0941,1.7155,.0988;.1458,2.386,-.0473;-2.3807,-.3812,-.0775;-2.235,2.4139,.5167;.1894,3.7694,.2326;-2.7021,-.9917,1.1339;-3.2355,-.4735,-1.1663;-2.1433,3.7694,.7836;-.934,4.4607,.6427;-3.8917,-1.6938,1.2519;-4.4337,-1.1786,-1.0564;-4.763,-1.7912,.1576;-6.8291,-2.6668,-.7097;5.2114,-3.5206,2.2131;5.3176,-1.7791,1.9664;4.5917,-3.8852,-.1408;6.0374,-2.8815,-.1297;3.1202,-2.3248,3.0329;2.77,-3.4726,1.739;-3.1774,1.8962,.6281;-2.0207,-.9157,1.9732;-2.9698,.0039,-2.1024;-3.0255,4.3091,1.1075;-.8757,5.5206,.8534;-4.1621,-2.1782,2.1828;-5.0893,-1.2434,-1.9136;-6.3641,-3.196,-1.5471;-7.2173,-1.7007,-1.047;-7.6458,-3.2661,-.3097;4.1658,-1.0152,-2.3189; 0.1750883 0.1019732 0.0729296 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= 770 RedAO= T EigKep= 1.26D-06 NBF= 770 NBsUse= 764 1.00D-06 EigRej= 8.77D-07 NBFU= 764 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= 779 779 779 779 779 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1794.87912656067 -1794.87912656 1 1.788360940476e+03 -1.019218104955e+04 3.617468943156e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323325871 LenY= 11322685071 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14616 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= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.19D-14 1.00D-09 XBig12= 4.33D+02 8.92D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.19D-14 1.00D-09 XBig12= 7.96D+01 1.21D+00. 141 vectors produced by pass 2 Test12= 7.19D-14 1.00D-09 XBig12= 8.67D-01 1.13D-01. 141 vectors produced by pass 3 Test12= 7.19D-14 1.00D-09 XBig12= 5.51D-03 5.71D-03. 141 vectors produced by pass 4 Test12= 7.19D-14 1.00D-09 XBig12= 1.77D-05 3.34D-04. 135 vectors produced by pass 5 Test12= 7.19D-14 1.00D-09 XBig12= 3.58D-08 1.19D-05. 70 vectors produced by pass 6 Test12= 7.19D-14 1.00D-09 XBig12= 5.64D-11 4.66D-07. 3 vectors produced by pass 7 Test12= 7.19D-14 1.00D-09 XBig12= 7.76D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 913 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 434.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 490.155 -25.193 474.813 -34.258 10.939 339.402 523.450 -21.284 525.605 -48.365 16.419 402.990 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78953.400S 2023-04-17T07:30:37.000 -101.56140 -19.18542 -19.16221 -19.14400 -19.11855 -19.11341 -14.39394 -14.34714 -10.30090 -10.29325 -10.29218 -10.27337 -10.25184 -10.25107 -10.24888 -10.24644 -10.23694 -10.22089 -10.21782 -10.19632 -10.19600 -10.19193 -10.19090 -10.18936 -10.18820 -10.18819 -10.18241 -10.18052 -10.17850 -10.17645 -9.47599 -7.24063 -7.23097 -7.23026 -1.11459 -1.07468 -1.07437 -1.06462 -1.05076 -1.00166 -0.96184 -0.89870 -0.86776 -0.85265 -0.84701 -0.79449 -0.77734 -0.77215 -0.76439 -0.75517 -0.74756 -0.71823 -0.70056 -0.66903 -0.66024 -0.64326 -0.62844 -0.61881 -0.61400 -0.59110 -0.57999 -0.57089 -0.55946 -0.54433 -0.52722 -0.51395 -0.50933 -0.49891 -0.49268 -0.48726 -0.48310 -0.47100 -0.46549 -0.46231 -0.45831 -0.45631 -0.45497 -0.45199 -0.44276 -0.43926 -0.43779 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4.16298 4.17812 4.22072 4.24354 4.25171 4.26936 4.38963 4.48881 4.49802 4.83277 4.85454 4.94512 4.99070 5.02043 5.02714 5.07481 5.10614 5.14396 5.25453 5.27414 5.30449 5.38175 5.42949 5.44456 5.71783 5.77859 5.78131 5.80906 5.84117 9.80272 23.58801 23.66288 23.69208 23.83630 23.84556 23.87635 23.89346 23.90908 23.91593 23.93261 23.94600 23.94822 23.95474 23.95711 23.98623 24.00434 24.01543 24.06087 24.06908 24.10357 24.16758 24.19045 25.86280 26.23532 26.68860 35.58600 35.73598 49.92394 49.95620 50.00081 50.02534 50.07022 215.79782 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 Cl 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 C C H H H H H H H H H H H H H H H H H 0.246737 -0.274981 -0.250373 -0.301940 -0.287670 -0.233201 0.869709 0.382399 1.090455 -0.290442 -0.230259 -0.530051 -0.219077 -0.317538 0.007845 0.257369 -0.737320 -0.405674 -0.330373 -0.613247 0.001251 0.215105 0.115798 0.066350 -0.187667 -0.544057 -0.155764 0.153179 -0.515351 -0.285779 0.178195 0.181437 0.228975 0.205301 0.190660 0.213937 0.202670 0.172186 0.163599 0.175371 0.178758 0.163069 0.169518 0.173007 0.170376 0.178063 0.359445 -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 Cl 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 C C 0.246737 0.084464 -0.250373 -0.301940 -0.287670 -0.233201 0.869709 0.382399 1.090455 0.069190 0.204017 -0.125454 -0.219077 -0.317538 0.007845 0.257369 -0.737320 -0.405674 -0.330373 -0.613247 0.203921 0.215105 0.287984 0.229949 -0.012297 -0.365299 0.007304 0.322696 -0.515351 0.235667 -0.00000 -1.40368575e+00 -1.09399522e+00 7.98318396e-01 4.90155484e+02 -2.51926813e+01 4.74813054e+02 -3.42582622e+01 1.09390104e+01 3.39401554e+02 -3.3408 0.0014 0.0015 0.0019 4.5034 7.8741 12.3359 27.4070 29.2463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2557 27.4057 29.1436 33.3832 46.3114 51.1851 78.2145 92.0951 103.2344 109.9491 124.2128 148.5701 162.0271 182.5285 187.3328 203.0613 209.3366 219.5306 242.4617 264.8836 269.8764 283.7222 303.3911 358.0132 371.9833 385.0754 404.4490 418.3802 433.0941 435.7525 442.7897 458.3014 478.3028 499.3698 509.3742 536.0896 537.9404 559.2697 564.5421 575.3338 586.7055 594.3004 606.6433 620.2076 649.3913 665.7526 698.5003 733.3628 743.3906 753.4574 766.5110 796.0915 805.6172 806.8778 822.2584 826.8864 845.1241 862.7336 870.1048 874.2764 907.7968 924.3633 927.7450 957.3079 964.0233 981.7293 995.7881 1006.7586 1020.1426 1028.6386 1035.0050 1071.0504 1080.9680 1094.7804 1120.8697 1134.5778 1164.3578 1171.4277 1178.0511 1185.2645 1195.5235 1202.0692 1216.9430 1224.5376 1257.9632 1262.7666 1277.8386 1290.8505 1301.0864 1314.7201 1326.1187 1330.0710 1336.1940 1351.6358 1358.0340 1360.7698 1372.9981 1381.2588 1424.1436 1439.7614 1445.3428 1446.6171 1474.7077 1480.3522 1487.4959 1487.8432 1490.1103 1492.7006 1532.1877 1573.7363 1588.1304 1615.5029 1619.3630 1622.6584 1632.7000 1643.2602 1671.4786 1673.5512 3008.2963 3011.1766 3018.7583 3040.1495 3047.9199 3087.6439 3088.8681 3092.6522 3099.2778 3139.7976 3184.2379 3187.4224 3188.1354 3197.9802 3209.0770 3216.3063 3218.4812 4.9480 4.1935 6.1416 5.8601 6.2255 5.5667 6.5286 3.8239 4.5222 5.8283 9.7434 6.1777 5.3829 6.7998 6.3107 5.1299 4.7255 6.4064 5.4468 1.3048 3.7817 2.6779 7.5387 8.4520 6.7551 6.0318 8.1228 9.2324 3.1342 5.7078 4.1292 4.9608 6.4141 6.1483 3.4139 3.7551 3.1540 3.9390 5.3516 5.6903 5.5915 6.0120 4.6191 3.4284 6.7149 6.8110 4.3431 4.4057 4.5522 3.9507 3.2899 2.4932 4.4165 4.5995 1.2822 7.4219 2.4001 2.7748 1.7267 4.5981 1.3846 1.6092 1.6241 1.4636 3.2377 1.3506 1.3198 3.3368 4.4818 4.0311 4.7368 2.1892 2.1497 2.7785 2.7769 1.2876 1.2490 1.2719 1.8683 1.7503 1.5910 1.4782 1.5175 1.6915 3.5242 1.5116 3.5344 3.0050 2.7405 4.8871 1.3192 5.5040 8.8115 1.9095 2.0914 2.3962 4.0923 1.7956 2.2563 1.3702 3.1097 1.0836 1.2162 3.5439 2.5646 1.0669 1.0914 1.0679 2.4035 2.2007 6.7907 9.3205 6.8748 6.6117 11.3761 6.4188 11.5568 11.6422 1.0700 1.0689 1.0327 1.0641 1.0715 1.1080 1.0914 1.1009 1.0944 1.1024 1.0893 1.0896 1.0913 1.0963 1.0939 1.0931 1.0941 0.0004 0.0019 0.0031 0.0038 0.0079 0.0086 0.0235 0.0191 0.0284 0.0415 0.0886 0.0803 0.0833 0.1335 0.1305 0.1246 0.1220 0.1819 0.1887 0.0539 0.1623 0.1270 0.4088 0.6383 0.5507 0.5270 0.7829 0.9522 0.3464 0.6386 0.4770 0.6139 0.8646 0.9033 0.5219 0.6358 0.5378 0.7259 1.0049 1.1097 1.1340 1.2511 1.0016 0.7770 1.6684 1.7786 1.2485 1.3961 1.4822 1.3214 1.1389 0.9310 1.6888 1.7643 0.5108 2.9899 1.0100 1.2169 0.7702 2.0708 0.6723 0.8101 0.8236 0.7903 1.7728 0.7670 0.7710 1.9927 2.7481 2.5131 2.9897 1.4796 1.4800 1.9621 2.0555 0.9765 0.9977 1.0283 1.5276 1.4488 1.3398 1.2585 1.3241 1.4944 3.2858 1.4202 3.4003 2.9502 2.7334 4.9770 1.3669 5.7369 9.2691 2.0553 2.2726 2.6142 4.5452 2.0184 2.6962 1.6735 3.8274 1.3361 1.5583 4.5758 3.3433 1.3915 1.4278 1.4020 3.3244 3.2112 10.0911 14.3319 10.6218 10.2569 17.8672 10.2121 19.0235 19.2115 5.7050 5.7104 5.5450 5.7945 5.8649 6.2234 6.1352 6.2041 6.1939 6.4031 6.5073 6.5222 6.5356 6.6061 6.6373 6.6620 6.6775 4.2762 3.6387 1.6756 0.1172 2.8901 3.9944 2.4690 4.1769 1.0185 1.2062 1.7442 1.4552 1.7833 1.3263 7.5738 1.5556 2.5428 19.4109 3.7464 4.8497 2.0578 3.6922 62.6200 1.0096 9.8770 11.0785 1.6870 32.1507 0.9209 3.7942 13.7419 17.3475 12.4062 4.7155 9.7628 5.8019 23.4384 7.8462 9.8452 33.7003 18.8732 53.4487 59.0193 12.3589 24.9860 43.4098 15.2341 4.3794 9.8560 48.2580 124.3808 47.2550 22.8325 20.6603 1.5501 13.6310 37.2073 38.5827 2.4426 2.8954 0.0109 109.9941 60.0252 10.5650 70.2584 0.6710 0.8837 16.5548 32.7094 21.7146 135.3739 10.6979 15.1995 26.2152 95.4418 27.9935 13.5672 0.7425 2.9782 39.3618 101.6636 80.7890 56.2125 14.5080 467.8156 51.4334 26.5542 56.3727 74.6084 32.1210 0.8059 115.1141 16.9689 39.2115 175.9092 136.7787 102.1030 30.5873 515.2891 59.8110 2.0577 15.7853 46.0905 93.0418 151.1765 22.1927 14.8265 23.2729 278.6160 932.5747 199.6588 817.2965 28.1011 281.4634 404.7067 57.1247 1109.9645 102.8454 11.2070 7.7402 60.8887 88.9195 726.8591 39.6917 25.8914 30.3077 18.5635 22.6572 5.2410 4.3369 2.3591 1.3533 0.1372 2.1301 0.6219 0.03 -0.07 0.04 -0.03 -0.04 -0.04 0.02 0.00 -0.01 -0.10 -0.13 -0.07 -0.04 -0.04 0.00 -0.08 0.05 -0.05 -0.02 -0.03 0.00 -0.01 -0.05 -0.00 0.02 0.00 -0.01 0.17 0.23 0.03 0.11 0.12 0.04 0.18 0.17 0.08 0.03 0.02 -0.01 0.07 0.06 0.02 -0.04 -0.06 -0.04 -0.03 -0.05 -0.01 -0.03 -0.04 0.00 -0.00 -0.03 0.02 0.00 -0.05 0.02 -0.03 -0.01 -0.01 0.01 -0.02 0.03 0.02 -0.05 0.03 -0.05 -0.02 -0.02 -0.03 0.02 -0.01 0.03 -0.03 0.05 0.03 -0.04 0.05 -0.07 0.00 -0.03 -0.04 0.04 -0.03 -0.06 0.03 -0.04 -0.08 0.09 -0.06 0.24 0.30 0.08 0.13 0.29 -0.08 0.14 0.07 0.14 0.10 0.14 -0.02 0.21 0.26 0.07 0.22 0.12 0.20 0.00 -0.01 0.03 -0.05 -0.04 -0.01 -0.02 0.03 -0.01 0.03 -0.02 0.06 0.05 -0.04 0.06 -0.08 -0.01 -0.04 -0.04 0.06 -0.03 -0.10 0.10 -0.07 -0.06 0.11 -0.04 -0.10 0.11 -0.07 -0.07 -0.10 -0.06 0.00 0.00 0.03 -0.06 -0.02 -0.07 0.09 0.01 0.05 -0.05 0.00 0.01 0.00 -0.01 0.12 -0.03 0.03 -0.04 -0.01 0.01 0.05 -0.00 0.00 0.04 0.01 -0.01 -0.00 0.06 -0.04 -0.08 -0.00 -0.04 -0.09 0.08 -0.02 -0.02 -0.02 -0.02 -0.05 0.06 -0.01 0.01 -0.01 0.00 0.02 -0.00 0.00 0.06 -0.00 -0.00 0.08 -0.01 0.02 0.02 -0.01 0.01 0.03 -0.01 0.02 0.04 -0.02 0.03 -0.04 -0.01 0.01 0.00 -0.12 0.15 0.08 0.09 -0.12 -0.03 -0.02 0.04 -0.07 -0.01 0.03 -0.04 -0.12 0.16 0.05 0.08 -0.12 -0.06 -0.02 0.02 -0.02 0.07 -0.11 -0.11 0.07 -0.05 -0.10 0.09 -0.05 -0.10 -0.04 -0.03 -0.08 -0.02 -0.06 -0.13 0.12 -0.02 -0.01 0.05 -0.01 0.00 -0.03 0.04 -0.06 -0.19 0.26 0.13 0.17 -0.23 -0.06 -0.03 0.05 -0.11 -0.01 0.03 -0.06 -0.20 0.27 0.09 0.16 -0.23 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Gaussian 16 17-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17ClN2O5)] 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 0 407.69879999999966 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oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/fenquinotrione/gaussian/o #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 fenquinotrione CONF7 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 35 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 800 A 770 A 770 1233 800 110 110 2991.5223631319 47 47 47 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 -0.0529744902 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.283008 0.000000 5.691795 4.726423 0.000000 5.305449 2.527863 4.121336 0.000000 6.493073 4.882815 3.147172 3.569076 0.000000 10.439586 10.903664 7.850876 9.510844 6.072017 0.000000 5.150622 6.443782 3.548648 4.529958 2.296364 5.583200 0.000000 2.988664 5.064056 3.299275 2.960289 3.553408 8.377191 2.794988 0.000000 6.016118 2.369901 2.362984 2.364660 3.277415 9.143086 4.542190 3.461436 0.000000 8.100225 3.652652 3.626118 5.075248 5.597157 10.767236 6.909740 5.996848 2.891357 0.000000 8.221478 2.362004 4.176154 4.289336 5.326370 10.897832 6.943474 5.946692 2.540548 1.528107 0.000000 7.595046 4.184010 2.384844 4.918038 4.538534 9.340462 5.723896 5.286788 2.554126 1.528309 2.507620 0.000000 7.042457 1.311297 3.607892 2.798357 4.326196 10.228137 5.858094 4.676290 1.396893 2.503289 1.491076 2.876308 0.000000 6.259688 3.698584 1.230780 3.691029 3.388900 8.626549 4.389673 3.794545 1.470280 2.534928 2.946199 1.512724 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;7;8;2;3;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7059,4.6363,.0589;4.7376,-1.7014,-1.8607;1.6646,-.8358,1.6245;2.8985,-.0045,-2.2189;-.0508,-1.5377,-.9191;-5.9046,-2.5028,.3735;-1.1398,.3509,-.1975;1.2869,1.7178,-.4301;3.128,-1.2039,-.194;4.7844,-2.6838,1.657;4.9838,-2.9029,.1579;3.2971,-2.5382,1.9773;4.2531,-1.8903,-.657;2.6218,-1.4568,1.1631;2.4712,-.2643,-1.0797;1.2133,.4528,-.6469;-.0224,-.3492,-.6035;-1.0941,1.7155,.0988;.1458,2.386,-.0473;-2.3807,-.3812,-.0775;-2.235,2.4139,.5167;.1894,3.7694,.2326;-2.7021,-.9917,1.1339;-3.2355,-.4735,-1.1663;-2.1433,3.7694,.7836;-.934,4.4607,.6427;-3.8917,-1.6938,1.2519;-4.4337,-1.1786,-1.0564;-4.763,-1.7912,.1576;-6.8291,-2.6668,-.7097;5.2114,-3.5206,2.2131;5.3176,-1.7791,1.9664;4.5917,-3.8852,-.1408;6.0374,-2.8815,-.1297;3.1202,-2.3248,3.0329;2.77,-3.4726,1.739;-3.1774,1.8962,.6281;-2.0207,-.9157,1.9732;-2.9698,.0039,-2.1024;-3.0255,4.3091,1.1075;-.8757,5.5206,.8534;-4.1621,-2.1782,2.1828;-5.0893,-1.2434,-1.9136;-6.3641,-3.196,-1.5471;-7.2173,-1.7007,-1.047;-7.6458,-3.2661,-.3097;4.1658,-1.0152,-2.3189; 0.1750883 0.1019732 0.0729296 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= 770 RedAO= T EigKep= 1.26D-06 NBF= 770 NBsUse= 764 1.00D-06 EigRej= 8.77D-07 NBFU= 764 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= 779 779 779 779 779 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1794.87912656046 -1794.87912656099 -0.000000000526 -1794.87912656064 0.000000000343 -1794.87912656 3 1.788360941321e+03 -1.019218104881e+04 3.617468941572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323325871 LenY= 11322685071 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. PT1321.900S 2023-04-17T07:33:26.000 -101.56140 -19.18542 -19.16221 -19.14400 -19.11855 -19.11341 -14.39394 -14.34714 -10.30090 -10.29325 -10.29218 -10.27337 -10.25184 -10.25107 -10.24888 -10.24644 -10.23694 -10.22089 -10.21782 -10.19632 -10.19600 -10.19193 -10.19090 -10.18936 -10.18820 -10.18819 -10.18241 -10.18052 -10.17850 -10.17645 -9.47599 -7.24063 -7.23097 -7.23026 -1.11459 -1.07468 -1.07437 -1.06462 -1.05076 -1.00166 -0.96184 -0.89870 -0.86776 -0.85265 -0.84701 -0.79449 -0.77734 -0.77215 -0.76439 -0.75517 -0.74756 -0.71823 -0.70056 -0.66903 -0.66024 -0.64326 -0.62844 -0.61881 -0.61400 -0.59110 -0.57999 -0.57089 -0.55946 -0.54433 -0.52722 -0.51395 -0.50933 -0.49891 -0.49268 -0.48726 -0.48310 -0.47100 -0.46549 -0.46231 -0.45831 -0.45631 -0.45497 -0.45199 -0.44276 -0.43926 -0.43779 -0.43578 -0.42374 -0.41692 -0.41435 -0.40868 -0.40072 -0.39430 -0.39298 -0.38647 -0.38314 -0.37789 -0.37190 -0.36311 -0.36046 -0.35506 -0.34343 -0.33951 -0.33591 -0.33130 -0.31969 -0.31943 -0.30200 -0.27319 -0.27160 -0.26961 -0.26640 -0.25302 -0.24301 -0.23815 -0.09034 -0.07490 -0.05042 -0.03182 -0.02706 -0.01721 -0.01332 0.00105 0.00390 0.01071 0.01449 0.02184 0.02396 0.02579 0.03081 0.03426 0.03815 0.04003 0.04461 0.04815 0.04959 0.05390 0.05582 0.05755 0.06037 0.06673 0.06842 0.07123 0.07450 0.07951 0.08284 0.08450 0.08502 0.09018 0.09486 0.09667 0.10064 0.10271 0.10484 0.10711 0.11124 0.11155 0.11471 0.11693 0.11769 0.12260 0.12497 0.12820 0.13042 0.13552 0.13802 0.14232 0.14404 0.14488 0.14859 0.15003 0.15311 0.15388 0.15633 0.16112 0.16229 0.16334 0.16626 0.16876 0.16969 0.17458 0.17837 0.17962 0.18238 0.18433 0.18814 0.19067 0.19459 0.19640 0.19803 0.19970 0.20006 0.20380 0.20555 0.20761 0.20888 0.21208 0.21299 0.21495 0.21579 0.21975 0.22030 0.22388 0.22558 0.22702 0.22939 0.23154 0.23404 0.23514 0.23999 0.24141 0.24357 0.24462 0.24766 0.25024 0.25096 0.25349 0.25389 0.26081 0.26133 0.26469 0.26704 0.26962 0.27225 0.27282 0.27480 0.27769 0.27988 0.28297 0.28739 0.28883 0.28992 0.29006 0.29425 0.29812 0.30029 0.30392 0.30896 0.30978 0.31379 0.31806 0.32075 0.32197 0.32669 0.33087 0.33286 0.33526 0.33618 0.34095 0.34467 0.34728 0.34873 0.35170 0.35558 0.35814 0.36028 0.36225 0.36501 0.36734 0.37619 0.37637 0.38262 0.38377 0.38487 0.38959 0.39675 0.39993 0.40553 0.41187 0.41639 0.41792 0.42564 0.42954 0.43761 0.44165 0.44691 0.45101 0.45304 0.45859 0.46171 0.46545 0.46659 0.47361 0.47764 0.47950 0.48494 0.49180 0.49584 0.49829 0.50575 0.51297 0.52091 0.52657 0.52899 0.54187 0.54514 0.55058 0.55795 0.56091 0.56373 0.56743 0.57112 0.57549 0.57959 0.58612 0.59447 0.59950 0.60280 0.60687 0.61010 0.61099 0.61903 0.62510 0.63109 0.63521 0.63659 0.63959 0.64329 0.64853 0.65300 0.65705 0.66003 0.66162 0.67265 0.67634 0.68157 0.68596 0.69139 0.69328 0.69725 0.70051 0.70487 0.70793 0.70983 0.71481 0.71546 0.72416 0.72883 0.72997 0.73415 0.73707 0.74315 0.74539 0.74994 0.75649 0.75957 0.76297 0.76496 0.77038 0.77485 0.78262 0.78660 0.78870 0.79349 0.80273 0.81015 0.81616 0.81860 0.82522 0.83393 0.83857 0.84687 0.84946 0.85911 0.86383 0.86686 0.87144 0.87224 0.88092 0.88387 0.89452 0.89752 0.90330 0.91144 0.91321 0.92040 0.92282 0.93829 0.94376 0.95172 0.95928 0.96254 0.97086 0.97443 0.98301 0.98886 0.99675 0.99780 1.00349 1.01136 1.01369 1.01873 1.02227 1.02709 1.03206 1.03565 1.04038 1.04718 1.05368 1.05483 1.06003 1.06686 1.07813 1.08307 1.08693 1.09250 1.10419 1.11000 1.11288 1.11971 1.12661 1.13583 1.14025 1.14751 1.15238 1.15988 1.17378 1.18622 1.18924 1.19473 1.21766 1.22148 1.22747 1.22874 1.23380 1.24077 1.24524 1.26258 1.26663 1.27819 1.28080 1.28628 1.29072 1.30402 1.30887 1.31504 1.32784 1.33545 1.35025 1.35848 1.36885 1.38137 1.39516 1.40208 1.40585 1.42094 1.43509 1.43774 1.44455 1.44835 1.45579 1.46937 1.47803 1.48248 1.48901 1.49883 1.50530 1.51516 1.51642 1.52919 1.53926 1.54432 1.55572 1.56202 1.56417 1.56896 1.57112 1.57173 1.57409 1.58213 1.58970 1.59379 1.59729 1.60487 1.60784 1.61116 1.61784 1.62313 1.62610 1.63047 1.64034 1.65333 1.65779 1.66631 1.67652 1.68495 1.69223 1.69709 1.70242 1.70598 1.71188 1.71908 1.72449 1.73955 1.74082 1.75193 1.75901 1.76217 1.76846 1.77782 1.78067 1.78523 1.78579 1.79558 1.80243 1.81471 1.83467 1.84926 1.85177 1.86225 1.87078 1.88082 1.88727 1.89104 1.89884 1.90214 1.90917 1.91168 1.91614 1.93128 1.93348 1.94133 1.94834 1.95777 1.96264 1.96655 1.97685 1.98197 1.99619 2.00097 2.00481 2.01689 2.02623 2.03114 2.05818 2.06876 2.07466 2.08131 2.08593 2.09574 2.10134 2.11641 2.11767 2.12250 2.13721 2.15568 2.16512 2.17391 2.18954 2.19127 2.19952 2.20124 2.21991 2.23055 2.24469 2.25274 2.25853 2.27134 2.27599 2.28372 2.29725 2.30810 2.31608 2.32255 2.33160 2.34055 2.37254 2.37466 2.40512 2.41182 2.42568 2.42878 2.44475 2.44826 2.45420 2.48757 2.49016 2.49200 2.52532 2.53014 2.54190 2.54893 2.55361 2.55754 2.57071 2.57435 2.58694 2.60991 2.63241 2.64450 2.65424 2.67530 2.67680 2.68246 2.69202 2.69928 2.70365 2.71308 2.71804 2.71913 2.72790 2.73535 2.74034 2.74406 2.75079 2.75101 2.75884 2.76562 2.77130 2.78157 2.78714 2.79123 2.79664 2.80070 2.80632 2.82164 2.82289 2.83723 2.84552 2.84906 2.85210 2.85799 2.85985 2.86814 2.87671 2.89067 2.89835 2.91457 2.92253 2.92858 2.93571 2.94947 2.96099 2.96672 2.97466 2.99659 3.01392 3.01667 3.02906 3.04037 3.04167 3.05564 3.06806 3.07326 3.08585 3.09395 3.10077 3.11338 3.13751 3.14810 3.16274 3.18089 3.18637 3.19874 3.20738 3.23394 3.23871 3.24439 3.25091 3.29809 3.30413 3.31706 3.33133 3.33763 3.35610 3.37098 3.37555 3.39383 3.40342 3.41640 3.44388 3.46418 3.46500 3.49587 3.50295 3.52675 3.54356 3.55633 3.60376 3.62133 3.63481 3.64667 3.64972 3.66332 3.73183 3.77849 3.78010 3.78452 3.82724 3.82983 3.85069 3.86623 3.87919 3.89382 3.93567 3.95729 3.99611 3.99897 4.03521 4.04615 4.08442 4.09150 4.10539 4.12163 4.13454 4.14918 4.16298 4.17812 4.22072 4.24354 4.25171 4.26936 4.38963 4.48881 4.49802 4.83277 4.85454 4.94512 4.99070 5.02043 5.02714 5.07481 5.10614 5.14396 5.25453 5.27414 5.30449 5.38175 5.42949 5.44456 5.71783 5.77859 5.78131 5.80906 5.84117 9.80272 23.58801 23.66288 23.69208 23.83630 23.84556 23.87635 23.89346 23.90908 23.91593 23.93261 23.94600 23.94822 23.95474 23.95711 23.98623 24.00434 24.01543 24.06087 24.06908 24.10357 24.16758 24.19045 25.86280 26.23532 26.68860 35.58600 35.73598 49.92394 49.95620 50.00081 50.02534 50.07022 215.79782 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 Cl 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 C C H H H H H H H H H H H H H H H H H 0.246737 -0.274981 -0.250373 -0.301940 -0.287669 -0.233201 0.869709 0.382399 1.090456 -0.290442 -0.230259 -0.530051 -0.219076 -0.317538 0.007845 0.257368 -0.737320 -0.405674 -0.330373 -0.613248 0.001251 0.215105 0.115798 0.066350 -0.187667 -0.544057 -0.155764 0.153179 -0.515351 -0.285779 0.178195 0.181437 0.228975 0.205301 0.190660 0.213937 0.202670 0.172186 0.163599 0.175371 0.178758 0.163069 0.169518 0.173007 0.170376 0.178063 0.359445 -0.00000 -3.5678 -2.7807 2.0291 4.9577 -123.8419 -167.5931 -182.3685 -26.8152 22.5165 -0.0735 34.0926 -9.6586 -24.4339 -26.8152 22.5165 -0.0735 -80.4755 -29.3721 2.1745 0.0664 -151.4012 -22.8385 -27.1439 -20.1249 34.1386 -55.4240 -9606.9000 -5966.1306 -1355.7319 129.3209 743.5053 -356.9914 78.5492 45.1146 -33.9397 -2525.0896 -2117.1686 -1273.3059 88.7761 81.8276 19.3583 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA APULGAR 2023-04-17T00:00:00.000 0 Wavefunction fenquinotrione CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1794.8791266 RMSD=1.323e-09 Dipole=1.5709521,0.9151791,0.70642 Quadrupole=17.9095762,-0.5321217,-17.3774545,-24.4952299,-16.5057914,2.401043 PG=C01 [X(C22H17Cl1N2O5)] 0 -2.2633387706 -4.23368958 0.3868012478 0 -4.4064525007 2.3774558863 -1.7908190686 0 -1.384095213 1.2434129836 1.6614806458 0 -2.8435321708 0.4153022548 -2.1027840893 0 0.3349765093 1.5635337527 -0.9551979343 0 6.3040077593 1.7268238047 0.1463440446 0 1.1618815403 -0.4262988355 -0.1614208584 0 -1.4428313924 -1.4346572593 -0.2645788013 0 -2.8346316236 1.7321390123 -0.1387373386 0 -4.2019010134 3.5256520661 1.6706364153 0 -4.4139620371 3.6984787872 0.1672166255 0 -2.7420322221 3.1805797681 1.9629301864 0 -3.8626736481 2.5518768182 -0.6104028262 0 -2.2555024499 1.9741409439 1.1908372124 0 -2.3481114744 0.6650540211 -0.9891427154 0 -1.1941083095 -0.2059129285 -0.5491238166 0 0.1451521037 0.408583179 -0.5770984906 0 0.9287969354 -1.7537005912 0.2071725019 0 -0.3987908264 -2.2426429178 0.1257661889 0 2.498501548 0.1220442808 -0.1092877511 0 1.9693198561 -2.5898545254 0.634110122 0 -0.6329650945 -3.5897174116 0.4788645541 0 2.9421005414 0.737231795 1.0604607029 0 3.3235341142 0.0358433966 -1.221344768 0 1.691314987 -3.9028737771 0.9739051799 0 0.391030826 -4.4166279858 0.89806981 0 4.2236370641 1.2633877383 1.1133040832 0 4.6138004433 0.5633021497 -1.1769339643 0 5.0655351338 1.1795192772 -0.0048791336 0 7.2084782798 1.7015492556 -0.9654525681 0 -4.4862441922 4.4417253301 2.1919171692 0 -4.8502985771 2.7243966321 2.0395270589 0 -3.8936004589 4.5975267385 -0.1918528293 0 -5.468041573 3.8169929328 -0.0939501182 0 -2.5652081417 2.9951888238 3.0237655276 0 -2.0932463537 4.0155138564 1.6635455306 0 2.9795955621 -2.2102231244 0.6958570763 0 2.2831212469 0.8022166341 1.9183992097 0 2.9628337866 -0.4425336882 -2.1245324485 0 2.4959231252 -4.5490590529 1.3047587746 0 0.1869455635 -5.445206362 1.1654382456 0 4.5898371602 1.747734277 2.0108537787 0 5.2449879418 0.4902352991 -2.0515880451 0 6.7990449125 2.2516358478 -1.8182771717 0 7.4425398948 0.6740391185 -1.2606549599 0 8.115145871 2.1941963404 -0.6168647011 0 -3.9541830077 1.5938832836 -2.2256836335 Gaussian 16 17-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17ClN2O5)] 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 0 407.69879999999966 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;7;8;2;3;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2633,-4.2337,.3868;-4.4065,2.3775,-1.7908;-1.3841,1.2434,1.6615;-2.8435,.4153,-2.1028;.335,1.5635,-.9552;6.304,1.7268,.1463;1.1619,-.4263,-.1614;-1.4428,-1.4347,-.2646;-2.8346,1.7321,-.1387;-4.2019,3.5257,1.6706;-4.414,3.6985,.1672;-2.742,3.1806,1.9629;-3.8627,2.5519,-.6104;-2.2555,1.9741,1.1908;-2.3481,.6651,-.9891;-1.1941,-.2059,-.5491;.1452,.4086,-.5771;.9288,-1.7537,.2072;-.3988,-2.2426,.1258;2.4985,.122,-.1093;1.9693,-2.5899,.6341;-.633,-3.5897,.4789;2.9421,.7372,1.0605;3.3235,.0358,-1.2213;1.6913,-3.9029,.9739;.391,-4.4166,.8981;4.2236,1.2634,1.1133;4.6138,.5633,-1.1769;5.0655,1.1795,-.0049;7.2085,1.7015,-.9655;-4.4862,4.4417,2.1919;-4.8503,2.7244,2.0395;-3.8936,4.5975,-.1919;-5.468,3.817,-.094;-2.5652,2.9952,3.0238;-2.0932,4.0155,1.6635;2.9796,-2.2102,.6959;2.2831,.8022,1.9184;2.9628,-.4425,-2.1245;2.4959,-4.5491,1.3048;.1869,-5.4452,1.1654;4.5898,1.7477,2.0109;5.245,.4902,-2.0516;6.799,2.2516,-1.8183;7.4425,.674,-1.2607;8.1151,2.1942,-.6169;-3.9542,1.5939,-2.2257; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/fenquinotrione/gaussian/o #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 fenquinotrione CONF7 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 35 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 800 A 770 A 770 1233 800 110 110 2991.5223631319 47 47 47 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 -0.0529744902 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.283008 0.000000 5.691795 4.726423 0.000000 5.305449 2.527863 4.121336 0.000000 6.493073 4.882815 3.147172 3.569076 0.000000 10.439586 10.903664 7.850876 9.510844 6.072017 0.000000 5.150622 6.443782 3.548648 4.529958 2.296364 5.583200 0.000000 2.988664 5.064056 3.299275 2.960289 3.553408 8.377191 2.794988 0.000000 6.016118 2.369901 2.362984 2.364660 3.277415 9.143086 4.542190 3.461436 0.000000 8.100225 3.652652 3.626118 5.075248 5.597157 10.767236 6.909740 5.996848 2.891357 0.000000 8.221478 2.362004 4.176154 4.289336 5.326370 10.897832 6.943474 5.946692 2.540548 1.528107 0.000000 7.595046 4.184010 2.384844 4.918038 4.538534 9.340462 5.723896 5.286788 2.554126 1.528309 2.507620 0.000000 7.042457 1.311297 3.607892 2.798357 4.326196 10.228137 5.858094 4.676290 1.396893 2.503289 1.491076 2.876308 0.000000 6.259688 3.698584 1.230780 3.691029 3.388900 8.626549 4.389673 3.794545 1.470280 2.534928 2.946199 1.512724 2.482185 0.000000 5.089017 2.794955 2.879172 1.244192 2.829731 8.790668 3.767788 2.398606 1.448641 4.323654 3.847931 3.898433 2.448968 2.544523 0.000000 4.271088 4.305201 2.650172 2.349546 2.373592 7.774374 2.397826 1.285551 2.572116 5.281925 5.111250 4.491639 3.838020 2.984402 1.511265 0.000000 5.317953 5.105554 2.836684 3.355592 1.230001 6.339766 1.379694 2.452936 3.289844 5.802181 5.671238 4.740416 4.545051 3.367449 2.540063 1.473773 0.000000 4.046275 7.037280 4.055511 4.926555 3.564796 6.403955 1.397206 2.439049 5.141413 7.505821 7.633671 6.395686 6.493429 5.000416 4.244959 2.733927 2.429949 0.000000 2.740245 6.409365 3.934696 4.243568 4.024162 7.790032 2.411904 1.376674 4.669280 7.079795 7.170791 6.186865 5.960524 4.728956 3.673905 2.288291 2.796228 1.417103 0.000000 6.472530 7.456059 4.412216 5.709409 2.733916 4.137939 1.445666 4.240465 5.570959 7.723216 7.787778 6.411858 6.827866 5.265087 4.955670 3.733146 2.416445 2.466280 3.747172 0.000000 4.547390 8.438301 5.195654 6.299611 4.737891 6.136868 2.442499 3.712802 6.508062 8.749730 8.972592 7.567068 7.873904 6.244127 5.645316 4.134066 3.712848 1.401470 2.446818 2.861305 0.000000 1.755362 7.416052 5.032090 5.252780 5.435940 8.746301 3.693055 2.419272 5.792316 8.048982 8.216500 7.244828 7.024009 5.839183 4.816623 3.580751 4.207961 2.425670 1.412135 4.891746 2.792081 0.000000 7.229141 8.051172 4.396978 6.601765 3.397462 3.621784 2.452749 5.069562 5.983189 7.693137 7.979883 6.252501 7.238071 5.344345 5.673837 4.537456 3.257688 3.314549 4.573277 1.394112 3.492503 5.642857 0.000000 7.213057 8.096922 5.650724 6.241284 3.366920 3.689608 2.451480 5.078978 6.478616 8.784901 8.672476 7.537909 7.638407 6.379755 5.711163 4.573775 3.264368 3.313291 4.567484 1.387364 3.488682 5.629324 2.417452 0.000000 4.011660 9.179815 6.034499 6.976926 5.953378 7.324977 3.695381 4.177177 7.312697 9.507809 9.782930 8.414752 8.661445 7.082636 6.405973 4.930802 4.835793 2.405880 2.800759 4.245565 1.384474 2.396958 4.806510 4.795493 0.000000 2.709343 8.741027 5.980797 6.543323 6.260997 8.559812 4.199935 3.688760 7.020485 9.207155 9.459232 8.286590 8.302382 6.923278 6.073546 4.726220 5.051657 2.803161 2.438541 5.104483 2.428533 1.381333 5.752964 5.737246 1.400155 0.000000 8.533846 9.173523 5.634497 7.810720 4.414801 2.340454 3.722138 6.425486 7.183766 8.741748 9.024016 7.274479 8.367783 6.518468 6.925761 5.854441 4.496909 4.558494 5.885093 2.402808 4.489883 6.895051 1.386351 2.787048 5.755202 6.855492 0.000000 8.529446 9.221332 6.670375 7.516044 4.399769 2.441649 3.731799 6.442594 7.610727 9.726293 9.650729 8.415293 8.725021 7.401630 6.965187 5.892168 4.511381 4.567658 5.890367 2.410200 4.496171 6.893315 2.798351 1.394623 5.754455 6.851068 2.426425 0.000000 9.119684 9.713042 6.661724 8.218186 4.840326 1.362434 4.223940 7.018561 7.920602 9.705517 9.809977 8.296663 9.053338 7.460479 7.496373 6.434187 5.013177 5.075564 6.448808 2.778276 4.919658 7.446646 2.416514 2.412955 6.178519 7.347324 1.402198 1.399107 0.000000 11.259261 11.663820 8.996832 10.197591 6.874895 1.433456 6.460305 9.228877 10.077125 11.852134 11.847016 10.477386 11.109434 9.710346 9.612663 8.626425 7.191186 7.262796 8.638168 5.041005 6.958702 9.569315 4.820395 4.234719 8.099985 9.347855 3.663672 2.841247 2.405706 0.000000 9.135785 4.486620 4.487081 6.111877 6.436807 11.313028 7.819027 7.058938 3.937211 1.091684 2.158020 2.164532 3.437058 3.473808 5.380892 6.320760 6.736729 8.464348 8.102903 8.528884 9.671824 9.071184 8.377576 9.594519 10.453618 10.194718 9.334199 10.449983 10.329782 12.419504 0.000000 7.605184 3.871552 3.788245 5.149541 6.099431 11.357722 7.135640 5.849570 3.129269 1.094765 2.155173 2.158415 2.833248 2.831276 4.435614 5.353088 6.096249 7.537163 6.939012 8.086687 8.759204 7.751749 8.101165 9.201801 9.372778 8.931332 9.237356 10.226687 10.241582 12.469572 1.762094 0.000000 8.999054 2.783599 4.580670 4.716493 5.260102 10.599364 7.127247 6.511436 3.055271 2.170906 1.099088 2.824347 2.088259 3.387824 4.299831 5.521588 5.831568 7.984537 7.687815 7.803572 9.312062 8.838132 7.949652 8.599758 10.237533 10.039969 8.871835 9.466849 9.590821 11.499621 2.461272 3.066422 0.000000 8.678406 2.465482 5.136484 4.742886 6.284492 11.958582 7.871846 6.619008 3.359088 2.191291 1.092400 3.473745 2.108186 3.920101 4.524384 5.887059 6.584727 8.487806 7.903465 8.781725 9.843379 8.863715 9.030398 9.636385 10.582677 10.154080 10.094900 10.649080 10.859118 12.881334 2.565035 2.475298 1.760024 0.000000 7.700739 5.191532 2.513875 5.745850 5.127656 9.410170 5.978561 5.629962 3.416037 2.188861 3.474533 1.091333 3.884214 2.120868 4.645438 4.989239 5.196422 6.534005 6.366054 6.611516 7.580574 7.319226 6.267646 7.839386 8.360812 8.257903 7.262053 8.665917 8.408186 10.635427 2.544567 2.502737 3.830446 4.338428 0.000000 8.349154 4.468422 2.861371 5.264000 4.332008 8.834811 5.801384 5.817651 3.001945 2.164819 2.779430 1.098940 3.231710 2.101662 4.281039 4.850237 4.800090 6.673650 6.663368 6.275842 7.822728 7.834247 6.038672 7.314498 8.803373 8.823752 6.912306 8.060432 7.878747 9.939223 2.487423 3.067521 2.650003 3.810176 1.764656 0.000000 5.628347 9.043454 5.648170 6.973851 4.895021 5.182086 2.687265 4.591492 7.074179 9.242530 9.479289 7.962616 8.438042 6.720131 6.284179 4.794480 4.063574 2.157081 3.426303 2.513798 1.081013 3.873072 2.970157 2.973007 2.145237 3.407313 3.713203 3.724301 4.041352 5.995445 10.110657 9.352174 9.714644 10.407387 7.953636 8.088878 0.000000 6.955318 7.809614 3.702585 6.527036 3.554213 4.490279 2.663096 4.863303 5.593564 7.038040 7.503726 5.559745 6.872186 4.743612 5.470003 4.381338 3.309587 3.360834 4.435917 2.149544 3.640607 5.464879 1.083760 3.395258 4.835306 5.644238 2.150920 3.882040 3.403408 5.777936 7.690588 7.388851 7.550459 8.556807 5.434819 5.435331 3.324828 0.000000 6.927665 7.897473 6.006006 5.869433 3.506748 4.585459 2.664113 4.884017 6.502552 9.026806 8.764543 7.898088 7.605698 6.637999 5.542743 4.451749 3.325400 3.360552 4.427726 2.143727 3.634304 5.441710 3.396536 1.083835 4.815707 5.616380 3.870837 2.152984 3.397843 4.895514 9.898307 9.402865 8.726291 9.661599 8.299527 7.732249 3.328604 4.284473 0.000000 4.857229 10.256803 6.981012 8.047733 6.865922 7.431698 4.574549 5.260809 8.363728 10.497413 10.819538 9.360378 9.722288 8.071007 7.477542 5.993007 5.800494 3.387419 3.884449 4.880445 2.136718 3.375260 5.310709 5.299761 1.083704 2.147907 6.066810 6.064688 6.413631 8.150591 11.418052 10.363880 11.257259 11.634945 9.245848 9.723225 2.464722 5.390546 5.370437 0.000000 2.842172 9.541111 6.888531 7.362787 7.324032 9.481298 5.282091 4.559126 7.895891 9.999675 10.284541 9.144347 9.138182 7.811076 6.957299 5.683065 6.107785 3.885335 3.417663 6.161371 3.407668 2.141606 6.769375 6.751061 2.163008 1.082178 7.829612 7.822143 8.310070 10.242985 10.983796 9.637441 10.924723 10.924892 9.070171 9.744363 4.299362 6.632586 6.599712 2.480699 0.000000 9.240184 9.786853 6.005353 8.599556 5.189916 2.532827 4.603920 7.190153 7.729406 8.976157 9.395361 7.470720 8.886089 6.897997 7.635922 6.619989 5.314701 5.377409 6.660561 3.392868 5.251401 7.623191 2.153926 3.870556 6.434754 7.541063 1.083646 3.400801 2.147635 3.964570 9.469193 9.490567 9.216396 10.482030 7.333267 7.065908 4.470741 2.494692 4.954375 6.673279 8.475764 0.000000 9.199792 9.837678 7.635372 8.089029 5.144147 2.735248 4.591789 7.185092 8.395331 10.597755 10.416873 9.335245 9.448644 8.304978 7.669062 6.648607 5.309342 5.363465 6.637901 3.383974 5.237359 7.589436 3.879323 2.141906 6.409494 7.505910 3.414303 1.081090 2.167102 2.549954 11.327775 11.119510 10.190302 11.387215 9.645370 8.948714 4.469109 4.962941 2.466497 6.649580 8.435788 4.302785 0.000000 11.359957 11.206237 8.949246 9.819998 6.557635 2.092899 6.457098 9.161401 9.792776 11.611048 11.478984 10.304980 10.734121 9.545502 9.320685 8.458179 7.015102 7.389518 8.705555 5.094161 7.265017 9.727952 5.045451 4.164762 8.471315 9.638824 4.025361 2.834975 2.728168 1.094322 12.175217 12.280609 11.067119 12.486195 10.568230 9.711189 6.388838 6.037974 4.697750 8.632477 10.576568 4.449355 2.360521 0.000000 11.000182 11.982542 9.315178 10.323730 7.169516 2.093862 6.470373 9.186326 10.392234 12.341684 12.319200 10.972682 11.478543 10.087225 9.794420 8.710470 7.334138 7.104737 8.480310 5.106257 6.648253 9.296200 5.064141 4.168339 7.682316 8.960958 4.042814 2.832144 2.735441 1.094398 12.977350 12.892209 12.043429 13.338758 11.130993 10.518917 5.662577 6.061552 4.696891 7.637481 9.796670 4.471410 2.342775 1.792719 0.000000 12.249000 12.577845 9.814807 11.201118 7.813017 2.020185 7.444616 10.229742 10.969947 12.598217 12.643425 11.202973 11.983161 10.529319 10.580956 9.613913 8.167668 8.240664 9.629339 6.008173 7.888172 10.544369 5.629970 5.289936 8.998356 10.279104 4.359327 3.902936 3.271731 1.089156 13.104796 13.245387 12.254249 13.689773 11.312194 10.617379 6.891736 6.509814 5.980947 8.985533 11.153181 4.419506 3.633142 1.782923 1.782622 0.000000 6.606409 1.003813 4.673139 1.624101 4.473471 10.529704 5.875069 4.396007 2.372310 4.355962 3.219735 4.640194 1.880228 3.834413 2.229624 3.697044 4.574639 6.400672 5.734899 6.948567 7.795510 6.724194 7.687088 7.510083 8.504314 8.047668 8.839390 8.693234 9.298332 11.234090 5.282849 4.502567 3.627949 3.431949 5.607997 4.945046 8.431128 7.530214 7.211265 9.581421 8.842931 9.537935 9.266774 10.781026 11.474436 12.190873 0.000000 C22H17ClN2O5 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 0 407.69879999999966 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;7;8;2;3;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7059,4.6363,.0589;4.7376,-1.7014,-1.8607;1.6646,-.8358,1.6245;2.8985,-.0045,-2.2189;-.0508,-1.5377,-.9191;-5.9046,-2.5028,.3735;-1.1398,.3509,-.1975;1.2869,1.7178,-.4301;3.128,-1.2039,-.194;4.7844,-2.6838,1.657;4.9838,-2.9029,.1579;3.2971,-2.5382,1.9773;4.2531,-1.8903,-.657;2.6218,-1.4568,1.1631;2.4712,-.2643,-1.0797;1.2133,.4528,-.6469;-.0224,-.3492,-.6035;-1.0941,1.7155,.0988;.1458,2.386,-.0473;-2.3807,-.3812,-.0775;-2.235,2.4139,.5167;.1894,3.7694,.2326;-2.7021,-.9917,1.1339;-3.2355,-.4735,-1.1663;-2.1433,3.7694,.7836;-.934,4.4607,.6427;-3.8917,-1.6938,1.2519;-4.4337,-1.1786,-1.0564;-4.763,-1.7912,.1576;-6.8291,-2.6668,-.7097;5.2114,-3.5206,2.2131;5.3176,-1.7791,1.9664;4.5917,-3.8852,-.1408;6.0374,-2.8815,-.1297;3.1202,-2.3248,3.0329;2.77,-3.4726,1.739;-3.1774,1.8962,.6281;-2.0207,-.9157,1.9732;-2.9698,.0039,-2.1024;-3.0255,4.3091,1.1075;-.8757,5.5206,.8534;-4.1621,-2.1782,2.1828;-5.0893,-1.2434,-1.9136;-6.3641,-3.196,-1.5471;-7.2173,-1.7007,-1.047;-7.6458,-3.2661,-.3097;4.1658,-1.0152,-2.3189; 0.1750883 0.1019732 0.0729296 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= 770 RedAO= T EigKep= 1.26D-06 NBF= 770 NBsUse= 764 1.00D-06 EigRej= 8.77D-07 NBFU= 764 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= 779 779 779 779 779 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1794.87912656046 -1794.87912656025 0.000000000215 -1794.87912656081 -0.000000000558 -1794.87912656 3 1.788360941321e+03 -1.019218104881e+04 3.617468941572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323325871 LenY= 11322685071 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4556 358.79 0.0036 0.000 110 111 0.69326 110 112 0.10930 -1794.75213562 2 Singlet-A 3.5513 349.12 0.2202 0.000 107 111 -0.13391 109 111 0.67022 3 Singlet-A 3.6444 340.21 0.0070 0.000 104 111 0.18087 106 111 -0.10259 107 111 0.58905 108 111 0.23318 109 111 0.15427 4 Singlet-A 3.7896 327.17 0.0841 0.000 107 111 -0.22070 108 111 0.58612 109 112 0.28244 5 Singlet-A 3.9104 317.07 0.0387 0.000 103 111 0.12301 103 112 -0.10494 104 111 -0.13886 105 111 0.12953 106 111 0.20676 107 111 0.10438 107 112 -0.27445 108 111 -0.11883 108 112 -0.16724 109 112 0.40839 110 112 -0.26500 6 Singlet-A 4.0009 309.89 0.0483 0.000 107 112 0.16454 108 111 -0.16189 108 112 -0.11928 109 112 0.37071 110 112 0.50769 7 Singlet-A 4.0380 307.04 0.1077 0.000 103 111 0.11472 104 111 -0.15545 106 111 0.18361 107 112 -0.38345 108 111 0.19551 109 112 -0.17422 109 113 0.10548 110 112 0.38656 8 Singlet-A 4.1587 298.13 0.0034 0.000 104 111 -0.10201 104 112 0.15527 104 113 -0.12648 106 111 0.14496 106 112 -0.11251 106 113 0.16679 107 112 0.17222 107 113 0.17850 108 112 0.36226 108 113 -0.20402 109 112 0.17388 109 113 0.29237 9 Singlet-A 4.1945 295.59 0.0364 0.000 104 111 0.45698 104 113 -0.14882 105 111 0.21657 106 111 -0.16097 106 113 0.12664 107 111 -0.16597 107 112 -0.15962 108 112 -0.16970 108 113 -0.19561 109 113 0.17591 10 Singlet-A 4.2406 292.38 0.0128 0.000 104 111 0.26767 104 112 0.11210 104 113 0.10475 105 111 0.31973 106 111 0.23529 106 113 -0.12386 107 111 -0.11372 108 112 0.32907 108 113 0.20206 109 113 -0.19279 PT28651.600S 2023-04-17T08:33:15.000 -101.56140 -19.18542 -19.16221 -19.14400 -19.11855 -19.11341 -14.39394 -14.34714 -10.30090 -10.29325 -10.29218 -10.27337 -10.25184 -10.25107 -10.24888 -10.24644 -10.23694 -10.22089 -10.21782 -10.19632 -10.19600 -10.19193 -10.19090 -10.18936 -10.18820 -10.18819 -10.18241 -10.18052 -10.17850 -10.17645 -9.47599 -7.24063 -7.23097 -7.23026 -1.11459 -1.07468 -1.07437 -1.06462 -1.05076 -1.00166 -0.96184 -0.89870 -0.86776 -0.85265 -0.84701 -0.79449 -0.77734 -0.77215 -0.76439 -0.75517 -0.74756 -0.71823 -0.70056 -0.66903 -0.66024 -0.64326 -0.62844 -0.61881 -0.61400 -0.59110 -0.57999 -0.57089 -0.55946 -0.54433 -0.52722 -0.51395 -0.50933 -0.49891 -0.49268 -0.48726 -0.48310 -0.47100 -0.46549 -0.46231 -0.45831 -0.45631 -0.45497 -0.45199 -0.44276 -0.43926 -0.43779 -0.43578 -0.42374 -0.41692 -0.41435 -0.40868 -0.40072 -0.39430 -0.39298 -0.38647 -0.38314 -0.37789 -0.37190 -0.36311 -0.36046 -0.35506 -0.34343 -0.33951 -0.33591 -0.33130 -0.31969 -0.31943 -0.30200 -0.27319 -0.27160 -0.26961 -0.26640 -0.25302 -0.24301 -0.23815 -0.09034 -0.07490 -0.05042 -0.03182 -0.02706 -0.01721 -0.01332 0.00105 0.00390 0.01071 0.01449 0.02184 0.02396 0.02579 0.03081 0.03426 0.03815 0.04003 0.04461 0.04815 0.04959 0.05390 0.05582 0.05755 0.06037 0.06673 0.06842 0.07123 0.07450 0.07951 0.08284 0.08450 0.08502 0.09018 0.09486 0.09667 0.10064 0.10271 0.10484 0.10711 0.11124 0.11155 0.11471 0.11693 0.11769 0.12260 0.12497 0.12820 0.13042 0.13552 0.13802 0.14232 0.14404 0.14488 0.14859 0.15003 0.15311 0.15388 0.15633 0.16112 0.16229 0.16334 0.16626 0.16876 0.16969 0.17458 0.17837 0.17962 0.18238 0.18433 0.18814 0.19067 0.19459 0.19640 0.19803 0.19970 0.20006 0.20380 0.20555 0.20761 0.20888 0.21208 0.21299 0.21495 0.21579 0.21975 0.22030 0.22388 0.22558 0.22702 0.22939 0.23154 0.23404 0.23514 0.23999 0.24141 0.24357 0.24462 0.24766 0.25024 0.25096 0.25349 0.25389 0.26081 0.26133 0.26469 0.26704 0.26962 0.27225 0.27282 0.27480 0.27769 0.27988 0.28297 0.28739 0.28883 0.28992 0.29006 0.29425 0.29812 0.30029 0.30392 0.30896 0.30978 0.31379 0.31806 0.32075 0.32197 0.32669 0.33087 0.33286 0.33526 0.33618 0.34095 0.34467 0.34728 0.34873 0.35170 0.35558 0.35814 0.36028 0.36225 0.36501 0.36734 0.37619 0.37637 0.38262 0.38377 0.38487 0.38959 0.39675 0.39993 0.40553 0.41187 0.41639 0.41792 0.42564 0.42954 0.43761 0.44165 0.44691 0.45101 0.45304 0.45859 0.46171 0.46545 0.46659 0.47361 0.47764 0.47950 0.48494 0.49180 0.49584 0.49829 0.50575 0.51297 0.52091 0.52657 0.52899 0.54187 0.54514 0.55058 0.55795 0.56091 0.56373 0.56743 0.57112 0.57549 0.57959 0.58612 0.59447 0.59950 0.60280 0.60687 0.61010 0.61099 0.61903 0.62510 0.63109 0.63521 0.63659 0.63959 0.64329 0.64853 0.65300 0.65705 0.66003 0.66162 0.67265 0.67634 0.68157 0.68596 0.69139 0.69328 0.69725 0.70051 0.70487 0.70793 0.70983 0.71481 0.71546 0.72416 0.72883 0.72997 0.73415 0.73707 0.74315 0.74539 0.74994 0.75649 0.75957 0.76297 0.76496 0.77038 0.77485 0.78262 0.78660 0.78870 0.79349 0.80273 0.81015 0.81616 0.81860 0.82522 0.83393 0.83857 0.84687 0.84946 0.85911 0.86383 0.86686 0.87144 0.87224 0.88092 0.88387 0.89452 0.89752 0.90330 0.91144 0.91321 0.92040 0.92282 0.93829 0.94376 0.95172 0.95928 0.96254 0.97086 0.97443 0.98301 0.98886 0.99675 0.99780 1.00349 1.01136 1.01369 1.01873 1.02227 1.02709 1.03206 1.03565 1.04038 1.04718 1.05368 1.05483 1.06003 1.06686 1.07813 1.08307 1.08693 1.09250 1.10419 1.11000 1.11288 1.11971 1.12661 1.13583 1.14025 1.14751 1.15238 1.15988 1.17378 1.18622 1.18924 1.19473 1.21766 1.22148 1.22747 1.22874 1.23380 1.24077 1.24524 1.26258 1.26663 1.27819 1.28080 1.28628 1.29072 1.30402 1.30887 1.31504 1.32784 1.33545 1.35025 1.35848 1.36885 1.38137 1.39516 1.40208 1.40585 1.42094 1.43509 1.43774 1.44455 1.44835 1.45579 1.46937 1.47803 1.48248 1.48901 1.49883 1.50530 1.51516 1.51642 1.52919 1.53926 1.54432 1.55572 1.56202 1.56417 1.56896 1.57112 1.57173 1.57409 1.58213 1.58970 1.59379 1.59729 1.60487 1.60784 1.61116 1.61784 1.62313 1.62610 1.63047 1.64034 1.65333 1.65779 1.66631 1.67652 1.68495 1.69223 1.69709 1.70242 1.70598 1.71188 1.71908 1.72449 1.73955 1.74082 1.75193 1.75901 1.76217 1.76846 1.77782 1.78067 1.78523 1.78579 1.79558 1.80243 1.81471 1.83467 1.84926 1.85177 1.86225 1.87078 1.88082 1.88727 1.89104 1.89884 1.90214 1.90917 1.91168 1.91614 1.93128 1.93348 1.94133 1.94834 1.95777 1.96264 1.96655 1.97685 1.98197 1.99619 2.00097 2.00481 2.01689 2.02623 2.03114 2.05818 2.06876 2.07466 2.08131 2.08593 2.09574 2.10134 2.11641 2.11767 2.12250 2.13721 2.15568 2.16512 2.17391 2.18954 2.19127 2.19952 2.20124 2.21991 2.23055 2.24469 2.25274 2.25853 2.27134 2.27599 2.28372 2.29725 2.30810 2.31608 2.32255 2.33160 2.34055 2.37254 2.37466 2.40512 2.41182 2.42568 2.42878 2.44475 2.44826 2.45420 2.48757 2.49016 2.49200 2.52532 2.53014 2.54190 2.54893 2.55361 2.55754 2.57071 2.57435 2.58694 2.60991 2.63241 2.64450 2.65424 2.67530 2.67680 2.68246 2.69202 2.69928 2.70365 2.71308 2.71804 2.71913 2.72790 2.73535 2.74034 2.74406 2.75079 2.75101 2.75884 2.76562 2.77130 2.78157 2.78714 2.79123 2.79664 2.80070 2.80632 2.82164 2.82289 2.83723 2.84552 2.84906 2.85210 2.85799 2.85985 2.86814 2.87671 2.89067 2.89835 2.91457 2.92253 2.92858 2.93571 2.94947 2.96099 2.96672 2.97466 2.99659 3.01392 3.01667 3.02906 3.04037 3.04167 3.05564 3.06806 3.07326 3.08585 3.09395 3.10077 3.11338 3.13751 3.14810 3.16274 3.18089 3.18637 3.19874 3.20738 3.23394 3.23871 3.24439 3.25091 3.29809 3.30413 3.31706 3.33133 3.33763 3.35610 3.37098 3.37555 3.39383 3.40342 3.41640 3.44388 3.46418 3.46500 3.49587 3.50295 3.52675 3.54356 3.55633 3.60376 3.62133 3.63481 3.64667 3.64972 3.66332 3.73183 3.77849 3.78010 3.78452 3.82724 3.82983 3.85069 3.86623 3.87919 3.89382 3.93567 3.95729 3.99611 3.99897 4.03521 4.04615 4.08442 4.09150 4.10539 4.12163 4.13454 4.14918 4.16298 4.17812 4.22072 4.24354 4.25171 4.26936 4.38963 4.48881 4.49802 4.83277 4.85454 4.94512 4.99070 5.02043 5.02714 5.07481 5.10614 5.14396 5.25453 5.27414 5.30449 5.38175 5.42949 5.44456 5.71783 5.77859 5.78131 5.80906 5.84117 9.80272 23.58801 23.66288 23.69208 23.83630 23.84556 23.87635 23.89346 23.90908 23.91593 23.93261 23.94600 23.94822 23.95474 23.95711 23.98623 24.00434 24.01543 24.06087 24.06908 24.10357 24.16758 24.19045 25.86280 26.23532 26.68860 35.58600 35.73598 49.92394 49.95620 50.00081 50.02534 50.07022 215.79782 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 Cl 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 C C H H H H H H H H H H H H H H H H H 0.246737 -0.274981 -0.250373 -0.301940 -0.287669 -0.233201 0.869709 0.382399 1.090455 -0.290442 -0.230259 -0.530051 -0.219076 -0.317538 0.007845 0.257368 -0.737320 -0.405674 -0.330373 -0.613248 0.001251 0.215105 0.115798 0.066350 -0.187667 -0.544057 -0.155764 0.153179 -0.515351 -0.285779 0.178195 0.181437 0.228975 0.205301 0.190660 0.213937 0.202670 0.172186 0.163599 0.175371 0.178758 0.163069 0.169518 0.173007 0.170376 0.178063 0.359445 -0.00000 -3.5678 -2.7807 2.0291 4.9577 -123.8419 -167.5931 -182.3685 -26.8152 22.5165 -0.0735 34.0926 -9.6586 -24.4339 -26.8152 22.5165 -0.0735 -80.4755 -29.3721 2.1745 0.0664 -151.4012 -22.8385 -27.1439 -20.1249 34.1386 -55.4240 -9606.9000 -5966.1306 -1355.7319 129.3209 743.5053 -356.9914 78.5492 45.1146 -33.9397 -2525.0896 -2117.1686 -1273.3059 88.7761 81.8276 19.3583 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA APULGAR 2023-04-17T00:00:00.000 0 Electronic spectrum fenquinotrione CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1794.8791266 RMSD=1.322e-09 PG=C01 [X(C22H17Cl1N2O5)] 0 -2.2633387706 -4.23368958 0.3868012478 0 -4.4064525007 2.3774558863 -1.7908190686 0 -1.384095213 1.2434129836 1.6614806458 0 -2.8435321708 0.4153022548 -2.1027840893 0 0.3349765093 1.5635337527 -0.9551979343 0 6.3040077593 1.7268238047 0.1463440446 0 1.1618815403 -0.4262988355 -0.1614208584 0 -1.4428313924 -1.4346572593 -0.2645788013 0 -2.8346316236 1.7321390123 -0.1387373386 0 -4.2019010134 3.5256520661 1.6706364153 0 -4.4139620371 3.6984787872 0.1672166255 0 -2.7420322221 3.1805797681 1.9629301864 0 -3.8626736481 2.5518768182 -0.6104028262 0 -2.2555024499 1.9741409439 1.1908372124 0 -2.3481114744 0.6650540211 -0.9891427154 0 -1.1941083095 -0.2059129285 -0.5491238166 0 0.1451521037 0.408583179 -0.5770984906 0 0.9287969354 -1.7537005912 0.2071725019 0 -0.3987908264 -2.2426429178 0.1257661889 0 2.498501548 0.1220442808 -0.1092877511 0 1.9693198561 -2.5898545254 0.634110122 0 -0.6329650945 -3.5897174116 0.4788645541 0 2.9421005414 0.737231795 1.0604607029 0 3.3235341142 0.0358433966 -1.221344768 0 1.691314987 -3.9028737771 0.9739051799 0 0.391030826 -4.4166279858 0.89806981 0 4.2236370641 1.2633877383 1.1133040832 0 4.6138004433 0.5633021497 -1.1769339643 0 5.0655351338 1.1795192772 -0.0048791336 0 7.2084782798 1.7015492556 -0.9654525681 0 -4.4862441922 4.4417253301 2.1919171692 0 -4.8502985771 2.7243966321 2.0395270589 0 -3.8936004589 4.5975267385 -0.1918528293 0 -5.468041573 3.8169929328 -0.0939501182 0 -2.5652081417 2.9951888238 3.0237655276 0 -2.0932463537 4.0155138564 1.6635455306 0 2.9795955621 -2.2102231244 0.6958570763 0 2.2831212469 0.8022166341 1.9183992097 0 2.9628337866 -0.4425336882 -2.1245324485 0 2.4959231252 -4.5490590529 1.3047587746 0 0.1869455635 -5.445206362 1.1654382456 0 4.5898371602 1.747734277 2.0108537787 0 5.2449879418 0.4902352991 -2.0515880451 0 6.7990449125 2.2516358478 -1.8182771717 0 7.4425398948 0.6740391185 -1.2606549599 0 8.115145871 2.1941963404 -0.6168647011 0 -3.9541830077 1.5938832836 -2.2256836335 Gaussian 16 17-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17ClN2O5)] 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 0 407.69879999999966 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;7;8;2;3;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2633,-4.2337,.3868;-4.4065,2.3775,-1.7908;-1.3841,1.2434,1.6615;-2.8435,.4153,-2.1028;.335,1.5635,-.9552;6.304,1.7268,.1463;1.1619,-.4263,-.1614;-1.4428,-1.4347,-.2646;-2.8346,1.7321,-.1387;-4.2019,3.5257,1.6706;-4.414,3.6985,.1672;-2.742,3.1806,1.9629;-3.8627,2.5519,-.6104;-2.2555,1.9741,1.1908;-2.3481,.6651,-.9891;-1.1941,-.2059,-.5491;.1452,.4086,-.5771;.9288,-1.7537,.2072;-.3988,-2.2426,.1258;2.4985,.122,-.1093;1.9693,-2.5899,.6341;-.633,-3.5897,.4789;2.9421,.7372,1.0605;3.3235,.0358,-1.2213;1.6913,-3.9029,.9739;.391,-4.4166,.8981;4.2236,1.2634,1.1133;4.6138,.5633,-1.1769;5.0655,1.1795,-.0049;7.2085,1.7015,-.9655;-4.4862,4.4417,2.1919;-4.8503,2.7244,2.0395;-3.8936,4.5975,-.1919;-5.468,3.817,-.094;-2.5652,2.9952,3.0238;-2.0932,4.0155,1.6635;2.9796,-2.2102,.6959;2.2831,.8022,1.9184;2.9628,-.4425,-2.1245;2.4959,-4.5491,1.3048;.1869,-5.4452,1.1654;4.5898,1.7477,2.0109;5.245,.4902,-2.0516;6.799,2.2516,-1.8183;7.4425,.674,-1.2607;8.1151,2.1942,-.6169;-3.9542,1.5939,-2.2257; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/fenquinotrione/gaussian/o #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 fenquinotrione CONF7 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 35 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1511 A 1331 A 1331 1944 1511 110 110 2991.5223631319 47 47 47 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 -0.0529744902 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.283008 0.000000 5.691795 4.726423 0.000000 5.305449 2.527863 4.121336 0.000000 6.493073 4.882815 3.147172 3.569076 0.000000 10.439586 10.903664 7.850876 9.510844 6.072017 0.000000 5.150622 6.443782 3.548648 4.529958 2.296364 5.583200 0.000000 2.988664 5.064056 3.299275 2.960289 3.553408 8.377191 2.794988 0.000000 6.016118 2.369901 2.362984 2.364660 3.277415 9.143086 4.542190 3.461436 0.000000 8.100225 3.652652 3.626118 5.075248 5.597157 10.767236 6.909740 5.996848 2.891357 0.000000 8.221478 2.362004 4.176154 4.289336 5.326370 10.897832 6.943474 5.946692 2.540548 1.528107 0.000000 7.595046 4.184010 2.384844 4.918038 4.538534 9.340462 5.723896 5.286788 2.554126 1.528309 2.507620 0.000000 7.042457 1.311297 3.607892 2.798357 4.326196 10.228137 5.858094 4.676290 1.396893 2.503289 1.491076 2.876308 0.000000 6.259688 3.698584 1.230780 3.691029 3.388900 8.626549 4.389673 3.794545 1.470280 2.534928 2.946199 1.512724 2.482185 0.000000 5.089017 2.794955 2.879172 1.244192 2.829731 8.790668 3.767788 2.398606 1.448641 4.323654 3.847931 3.898433 2.448968 2.544523 0.000000 4.271088 4.305201 2.650172 2.349546 2.373592 7.774374 2.397826 1.285551 2.572116 5.281925 5.111250 4.491639 3.838020 2.984402 1.511265 0.000000 5.317953 5.105554 2.836684 3.355592 1.230001 6.339766 1.379694 2.452936 3.289844 5.802181 5.671238 4.740416 4.545051 3.367449 2.540063 1.473773 0.000000 4.046275 7.037280 4.055511 4.926555 3.564796 6.403955 1.397206 2.439049 5.141413 7.505821 7.633671 6.395686 6.493429 5.000416 4.244959 2.733927 2.429949 0.000000 2.740245 6.409365 3.934696 4.243568 4.024162 7.790032 2.411904 1.376674 4.669280 7.079795 7.170791 6.186865 5.960524 4.728956 3.673905 2.288291 2.796228 1.417103 0.000000 6.472530 7.456059 4.412216 5.709409 2.733916 4.137939 1.445666 4.240465 5.570959 7.723216 7.787778 6.411858 6.827866 5.265087 4.955670 3.733146 2.416445 2.466280 3.747172 0.000000 4.547390 8.438301 5.195654 6.299611 4.737891 6.136868 2.442499 3.712802 6.508062 8.749730 8.972592 7.567068 7.873904 6.244127 5.645316 4.134066 3.712848 1.401470 2.446818 2.861305 0.000000 1.755362 7.416052 5.032090 5.252780 5.435940 8.746301 3.693055 2.419272 5.792316 8.048982 8.216500 7.244828 7.024009 5.839183 4.816623 3.580751 4.207961 2.425670 1.412135 4.891746 2.792081 0.000000 7.229141 8.051172 4.396978 6.601765 3.397462 3.621784 2.452749 5.069562 5.983189 7.693137 7.979883 6.252501 7.238071 5.344345 5.673837 4.537456 3.257688 3.314549 4.573277 1.394112 3.492503 5.642857 0.000000 7.213057 8.096922 5.650724 6.241284 3.366920 3.689608 2.451480 5.078978 6.478616 8.784901 8.672476 7.537909 7.638407 6.379755 5.711163 4.573775 3.264368 3.313291 4.567484 1.387364 3.488682 5.629324 2.417452 0.000000 4.011660 9.179815 6.034499 6.976926 5.953378 7.324977 3.695381 4.177177 7.312697 9.507809 9.782930 8.414752 8.661445 7.082636 6.405973 4.930802 4.835793 2.405880 2.800759 4.245565 1.384474 2.396958 4.806510 4.795493 0.000000 2.709343 8.741027 5.980797 6.543323 6.260997 8.559812 4.199935 3.688760 7.020485 9.207155 9.459232 8.286590 8.302382 6.923278 6.073546 4.726220 5.051657 2.803161 2.438541 5.104483 2.428533 1.381333 5.752964 5.737246 1.400155 0.000000 8.533846 9.173523 5.634497 7.810720 4.414801 2.340454 3.722138 6.425486 7.183766 8.741748 9.024016 7.274479 8.367783 6.518468 6.925761 5.854441 4.496909 4.558494 5.885093 2.402808 4.489883 6.895051 1.386351 2.787048 5.755202 6.855492 0.000000 8.529446 9.221332 6.670375 7.516044 4.399769 2.441649 3.731799 6.442594 7.610727 9.726293 9.650729 8.415293 8.725021 7.401630 6.965187 5.892168 4.511381 4.567658 5.890367 2.410200 4.496171 6.893315 2.798351 1.394623 5.754455 6.851068 2.426425 0.000000 9.119684 9.713042 6.661724 8.218186 4.840326 1.362434 4.223940 7.018561 7.920602 9.705517 9.809977 8.296663 9.053338 7.460479 7.496373 6.434187 5.013177 5.075564 6.448808 2.778276 4.919658 7.446646 2.416514 2.412955 6.178519 7.347324 1.402198 1.399107 0.000000 11.259261 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7.984537 7.687815 7.803572 9.312062 8.838132 7.949652 8.599758 10.237533 10.039969 8.871835 9.466849 9.590821 11.499621 2.461272 3.066422 0.000000 8.678406 2.465482 5.136484 4.742886 6.284492 11.958582 7.871846 6.619008 3.359088 2.191291 1.092400 3.473745 2.108186 3.920101 4.524384 5.887059 6.584727 8.487806 7.903465 8.781725 9.843379 8.863715 9.030398 9.636385 10.582677 10.154080 10.094900 10.649080 10.859118 12.881334 2.565035 2.475298 1.760024 0.000000 7.700739 5.191532 2.513875 5.745850 5.127656 9.410170 5.978561 5.629962 3.416037 2.188861 3.474533 1.091333 3.884214 2.120868 4.645438 4.989239 5.196422 6.534005 6.366054 6.611516 7.580574 7.319226 6.267646 7.839386 8.360812 8.257903 7.262053 8.665917 8.408186 10.635427 2.544567 2.502737 3.830446 4.338428 0.000000 8.349154 4.468422 2.861371 5.264000 4.332008 8.834811 5.801384 5.817651 3.001945 2.164819 2.779430 1.098940 3.231710 2.101662 4.281039 4.850237 4.800090 6.673650 6.663368 6.275842 7.822728 7.834247 6.038672 7.314498 8.803373 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3.219735 4.640194 1.880228 3.834413 2.229624 3.697044 4.574639 6.400672 5.734899 6.948567 7.795510 6.724194 7.687088 7.510083 8.504314 8.047668 8.839390 8.693234 9.298332 11.234090 5.282849 4.502567 3.627949 3.431949 5.607997 4.945046 8.431128 7.530214 7.211265 9.581421 8.842931 9.537935 9.266774 10.781026 11.474436 12.190873 0.000000 C22H17ClN2O5 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 0 407.69879999999966 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;7;8;2;3;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7059,4.6363,.0589;4.7376,-1.7014,-1.8607;1.6646,-.8358,1.6245;2.8985,-.0045,-2.2189;-.0508,-1.5377,-.9191;-5.9046,-2.5028,.3735;-1.1398,.3509,-.1975;1.2869,1.7178,-.4301;3.128,-1.2039,-.194;4.7844,-2.6838,1.657;4.9838,-2.9029,.1579;3.2971,-2.5382,1.9773;4.2531,-1.8903,-.657;2.6218,-1.4568,1.1631;2.4712,-.2643,-1.0797;1.2133,.4528,-.6469;-.0224,-.3492,-.6035;-1.0941,1.7155,.0988;.1458,2.386,-.0473;-2.3807,-.3812,-.0775;-2.235,2.4139,.5167;.1894,3.7694,.2326;-2.7021,-.9917,1.1339;-3.2355,-.4735,-1.1663;-2.1433,3.7694,.7836;-.934,4.4607,.6427;-3.8917,-1.6938,1.2519;-4.4337,-1.1786,-1.0564;-4.763,-1.7912,.1576;-6.8291,-2.6668,-.7097;5.2114,-3.5206,2.2131;5.3176,-1.7791,1.9664;4.5917,-3.8852,-.1408;6.0374,-2.8815,-.1297;3.1202,-2.3248,3.0329;2.77,-3.4726,1.739;-3.1774,1.8962,.6281;-2.0207,-.9157,1.9732;-2.9698,.0039,-2.1024;-3.0255,4.3091,1.1075;-.8757,5.5206,.8534;-4.1621,-2.1782,2.1828;-5.0893,-1.2434,-1.9136;-6.3641,-3.196,-1.5471;-7.2173,-1.7007,-1.047;-7.6458,-3.2661,-.3097;4.1658,-1.0152,-2.3189; 0.1750883 0.1019732 0.0729296 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= 1331 RedAO= T EigKep= 1.10D-06 NBF= 1331 NBsUse= 1322 1.00D-06 EigRej= 9.17D-07 NBFU= 1322 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= 1440 1439 1439 1440 1440 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1794.88389370671 -1794.97530676315 -0.091413056442 -1794.97531293122 -0.000006168068 -1794.97573480617 -0.000421874952 -1794.97582099963 -0.000086193465 -1794.97582542711 -0.000004427472 -1794.97582632782 -0.000000900712 -1794.97582639526 -0.000000067444 -1794.97582640168 -0.000000006416 -1794.97582640308 -0.000000001407 -1794.97582640317 -0.000000000088 -1794.97582640287 0.000000000299 -1794.97582640 12 1.787915116848e+03 -1.019236014938e+04 3.617997166774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320029007 LenY= 11317744375 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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0.28092 0.28317 0.28570 0.28910 0.29030 0.29436 0.29645 0.30075 0.30402 0.30616 0.30785 0.30856 0.31119 0.31462 0.31566 0.31881 0.31961 0.32385 0.32500 0.32908 0.33222 0.33433 0.33573 0.34151 0.34301 0.34553 0.34653 0.34932 0.35090 0.35446 0.35805 0.35993 0.36120 0.36565 0.36832 0.37031 0.37192 0.37404 0.37805 0.37921 0.38227 0.38827 0.39185 0.39320 0.39521 0.39901 0.40174 0.40400 0.40627 0.40791 0.41425 0.41581 0.42263 0.42347 0.42653 0.42813 0.42976 0.43206 0.43549 0.43753 0.44206 0.44691 0.45115 0.45274 0.45385 0.45565 0.46046 0.46418 0.46591 0.47059 0.47731 0.48057 0.48365 0.48807 0.49353 0.49690 0.49957 0.50507 0.50753 0.50890 0.51182 0.51719 0.51879 0.52158 0.52576 0.52641 0.52871 0.53189 0.53831 0.54201 0.54363 0.54571 0.54868 0.55067 0.55727 0.56160 0.56505 0.56673 0.56888 0.57097 0.57216 0.57251 0.57838 0.58163 0.58340 0.58585 0.58818 0.59035 0.59661 0.59814 0.60123 0.60401 0.60552 0.60898 0.61097 0.61354 0.61570 0.62120 0.62142 0.62621 0.62839 0.63518 0.63780 0.64049 0.64366 0.64556 0.64892 0.65342 0.65472 0.66029 0.66237 0.66589 0.66711 0.66972 0.67170 0.67561 0.67860 0.68062 0.68436 0.68715 0.68962 0.69480 0.69694 0.70178 0.70474 0.70896 0.71289 0.71442 0.71754 0.72046 0.72347 0.72837 0.73182 0.73698 0.74228 0.74660 0.74920 0.75319 0.75559 0.75905 0.76127 0.76589 0.76870 0.77026 0.77306 0.77544 0.78036 0.78452 0.79338 0.79688 0.80131 0.80184 0.80506 0.81115 0.81524 0.81721 0.82217 0.82499 0.82922 0.83136 0.83687 0.83894 0.84588 0.84707 0.85131 0.85479 0.85938 0.86353 0.86594 0.86792 0.87442 0.88342 0.88872 0.89362 0.89626 0.90236 0.90750 0.91128 0.91852 0.92643 0.92891 0.93310 0.93567 0.93760 0.94520 0.95010 0.95592 0.95984 0.96896 0.97384 0.97856 0.98183 0.98454 0.99000 0.99289 0.99552 0.99766 1.00638 1.01085 1.01235 1.01948 1.02328 1.02559 1.03299 1.03923 1.04568 1.05216 1.05513 1.06003 1.06631 1.06812 1.07238 1.07652 1.07969 1.08344 1.09117 1.09803 1.10021 1.10102 1.10615 1.11188 1.11440 1.11608 1.12020 1.12307 1.12546 1.13106 1.13341 1.14180 1.14335 1.14784 1.15263 1.15501 1.16376 1.16402 1.16492 1.16612 1.16897 1.17395 1.17560 1.18066 1.18525 1.19245 1.19364 1.19789 1.19900 1.20144 1.20583 1.20748 1.21643 1.21933 1.22120 1.22256 1.22987 1.23467 1.23785 1.24026 1.24721 1.24895 1.25280 1.25723 1.25920 1.26122 1.26901 1.27403 1.27470 1.28194 1.28335 1.28728 1.29394 1.29777 1.30059 1.30725 1.30948 1.31185 1.31482 1.31610 1.32178 1.32387 1.32689 1.33381 1.34012 1.34169 1.34568 1.34964 1.35130 1.35569 1.35783 1.36074 1.36580 1.36650 1.37121 1.37459 1.37669 1.38053 1.38404 1.38609 1.39099 1.39564 1.40142 1.40259 1.40787 1.41434 1.41536 1.41936 1.42328 1.42650 1.42750 1.43611 1.43772 1.44185 1.44759 1.45309 1.45677 1.45758 1.46114 1.46480 1.47046 1.47199 1.47856 1.48036 1.48659 1.49140 1.49354 1.49863 1.50399 1.50934 1.51046 1.51608 1.52029 1.52702 1.52850 1.53156 1.53701 1.54256 1.54344 1.54912 1.55133 1.55765 1.56508 1.56928 1.57220 1.58051 1.58628 1.59326 1.59545 1.60437 1.60491 1.61004 1.61698 1.61870 1.62212 1.63085 1.63762 1.64248 1.64720 1.65198 1.65691 1.66227 1.66725 1.67028 1.67705 1.67946 1.68471 1.68926 1.69543 1.70232 1.70960 1.71293 1.72236 1.72335 1.73159 1.73651 1.74747 1.75833 1.76752 1.77018 1.77516 1.78750 1.79388 1.79728 1.80862 1.82338 1.83424 1.83640 1.84692 1.85112 1.85370 1.86274 1.86948 1.87810 1.88020 1.88386 1.89313 1.90504 1.91283 1.92276 1.92424 1.93578 1.94439 1.94581 1.95376 1.95676 1.96630 1.97327 1.97876 1.98669 1.98861 1.99666 1.99844 2.00133 2.00940 2.01741 2.02561 2.02845 2.03493 2.03825 2.04957 2.05587 2.06000 2.06902 2.07212 2.07534 2.07730 2.09221 2.09516 2.10566 2.10675 2.10939 2.11669 2.12102 2.12365 2.13140 2.13255 2.14315 2.15181 2.16074 2.17058 2.17477 2.18296 2.18622 2.19074 2.20115 2.20748 2.21009 2.21354 2.21721 2.22062 2.23063 2.23764 2.24591 2.25252 2.26213 2.27319 2.28021 2.29191 2.29657 2.30260 2.31447 2.32248 2.33215 2.34273 2.35053 2.35470 2.36456 2.37522 2.39138 2.39336 2.39642 2.40382 2.41723 2.42725 2.43421 2.44203 2.44912 2.45906 2.46289 2.46724 2.48083 2.49741 2.50935 2.52004 2.53203 2.53834 2.54781 2.55361 2.56172 2.57076 2.59185 2.60561 2.63679 2.64314 2.65109 2.65276 2.67123 2.67479 2.68569 2.68976 2.70509 2.72040 2.72627 2.74050 2.74499 2.75258 2.76183 2.76529 2.78555 2.78917 2.79246 2.79599 2.80020 2.80777 2.81101 2.81545 2.81644 2.82240 2.82904 2.83296 2.83621 2.84702 2.85623 2.85627 2.86573 2.87409 2.87556 2.88319 2.88589 2.88825 2.89400 2.89775 2.90130 2.90440 2.90631 2.92384 2.92549 2.92854 2.93341 2.93712 2.94355 2.94472 2.95487 2.95657 2.96093 2.96733 2.97481 2.98223 2.98969 2.99447 3.00359 3.01363 3.02307 3.03018 3.03429 3.04006 3.04752 3.06108 3.06599 3.07027 3.07544 3.08154 3.09062 3.09569 3.10128 3.10322 3.10785 3.12146 3.12225 3.12911 3.13969 3.14950 3.15915 3.16458 3.17755 3.18072 3.18367 3.19162 3.20017 3.20505 3.21386 3.21944 3.22465 3.23006 3.23207 3.23865 3.24504 3.24834 3.25031 3.25892 3.26063 3.26630 3.27541 3.28346 3.28825 3.29258 3.30176 3.30645 3.31923 3.32438 3.32641 3.32840 3.33345 3.33796 3.34552 3.34974 3.35465 3.36488 3.36731 3.37171 3.37813 3.38349 3.38961 3.39488 3.39946 3.40219 3.40308 3.41031 3.41535 3.42031 3.43374 3.43411 3.44146 3.44371 3.45329 3.45601 3.46370 3.46701 3.47962 3.48697 3.49254 3.51093 3.51805 3.52153 3.53077 3.54126 3.54981 3.55808 3.56063 3.56516 3.57489 3.59105 3.59398 3.60106 3.60239 3.61751 3.61992 3.62892 3.63430 3.63456 3.63604 3.64116 3.66353 3.66612 3.67859 3.68365 3.68691 3.69500 3.69744 3.71806 3.72091 3.73039 3.73182 3.74182 3.74962 3.75257 3.75769 3.76829 3.77340 3.77611 3.78584 3.78923 3.79383 3.79709 3.81084 3.82434 3.82947 3.83974 3.84903 3.85597 3.87008 3.88701 3.89316 3.90017 3.90613 3.91598 3.92020 3.92850 3.93772 3.94813 3.96026 3.97979 3.98095 3.99486 3.99950 4.00672 4.01902 4.03124 4.03487 4.05077 4.06050 4.06738 4.07160 4.09298 4.09448 4.10280 4.11729 4.12871 4.13506 4.14583 4.15806 4.16646 4.18063 4.18538 4.18639 4.19186 4.20122 4.21679 4.22363 4.23792 4.24597 4.25206 4.25673 4.26507 4.27886 4.28816 4.29855 4.30406 4.30455 4.31024 4.32644 4.33271 4.33993 4.34264 4.34294 4.34607 4.35672 4.36338 4.36935 4.38049 4.38304 4.38540 4.38843 4.39154 4.40331 4.40403 4.42176 4.42537 4.43243 4.43386 4.44223 4.45464 4.46341 4.47049 4.47112 4.48177 4.48892 4.49360 4.49824 4.50771 4.51722 4.52266 4.52905 4.53999 4.54931 4.55638 4.57201 4.58297 4.58710 4.58928 4.59567 4.60804 4.62056 4.62525 4.63813 4.64300 4.66078 4.67839 4.68888 4.69748 4.70676 4.72086 4.74108 4.74633 4.76574 4.77434 4.79176 4.81579 4.82201 4.83288 4.84690 4.85147 4.87228 4.88297 4.89912 4.91096 4.92309 4.92766 4.95540 4.96539 5.00073 5.01001 5.01802 5.05975 5.09841 5.10405 5.11005 5.11339 5.12259 5.13433 5.13989 5.15408 5.17568 5.17932 5.19248 5.21044 5.22502 5.24001 5.25916 5.26409 5.27148 5.27776 5.29546 5.30436 5.31889 5.32528 5.34221 5.37437 5.39394 5.40306 5.40924 5.42539 5.43845 5.47422 5.48451 5.49603 5.50309 5.50496 5.52976 5.53569 5.54018 5.55257 5.57150 5.58153 5.58334 5.58861 5.61433 5.62523 5.63347 5.64648 5.66617 5.67605 5.68653 5.70678 5.71738 5.72353 5.73371 5.77078 5.79115 5.80474 5.82574 5.83439 5.84752 5.85702 5.87624 5.87987 5.88966 5.92659 5.93428 5.96142 5.97041 5.98264 5.99739 6.01047 6.02044 6.03296 6.08304 6.10632 6.17211 6.20662 6.23531 6.30206 6.31487 6.34841 6.37455 6.37867 6.49997 6.53882 6.56963 6.66210 6.66823 6.71420 6.76668 6.78070 6.83650 6.88297 6.94601 6.95959 6.97669 7.08219 7.09016 7.12196 7.12471 7.13096 7.14571 7.15266 7.15708 7.17883 7.19841 7.20418 7.23262 7.23902 7.24152 7.24630 7.25115 7.26788 7.28449 7.29761 7.31069 7.33119 7.34141 7.34933 7.36128 7.37080 7.38129 7.38972 7.39569 7.40310 7.41157 7.42360 7.42851 7.43144 7.44303 7.46272 7.47001 7.47604 7.49960 7.51639 7.53508 7.53937 7.55098 7.55233 7.55769 7.58875 7.60143 7.61073 7.61860 7.62645 7.64848 7.65466 7.65859 7.67434 7.68395 7.69238 7.69811 7.70086 7.72356 7.72716 7.78327 7.80403 7.83281 7.84922 7.85986 7.88647 7.91598 7.92013 7.92261 7.93617 7.94822 7.95104 7.95481 7.96406 7.97306 7.99291 8.01605 8.01796 8.02975 8.06428 8.07098 8.08553 8.09013 8.11609 8.13852 8.14785 8.16510 8.23003 8.23790 8.24471 8.26413 8.32017 8.32624 8.32772 8.33728 8.38105 8.41461 8.43323 8.44605 8.47002 8.47565 8.48769 8.55510 8.58248 8.62978 8.69245 8.72827 8.88955 9.05017 9.35976 9.38385 10.07705 10.39458 10.52405 10.58703 10.64737 10.74845 10.93684 11.19731 11.23296 11.46373 11.62787 14.38058 14.42133 14.42839 14.43827 14.47642 14.48880 14.49132 14.51033 14.51449 14.52285 14.53381 14.53628 14.63095 14.68446 14.69515 14.79034 14.84918 14.87001 14.88593 15.00504 15.05972 15.07774 15.08660 15.12564 15.13764 24.10345 24.18211 24.28693 24.31176 24.50569 24.53176 24.63569 24.89985 24.95698 24.98054 25.00920 25.02848 25.04449 25.08308 25.27273 25.34317 25.37946 25.40176 25.43256 25.43358 25.76604 25.81399 26.11930 27.15268 28.44085 36.20289 36.39542 50.24521 50.25057 50.40741 50.45004 50.48522 216.09188 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 Cl 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 C C H H H H H H H H H H H H H H H H H -0.505439 -0.779198 -0.769233 -0.895221 -0.845311 -0.712988 -0.138304 -0.973031 0.960399 -0.207710 -0.066063 -0.233056 0.481870 -0.058504 0.232218 0.756996 0.664910 0.576745 -0.009694 0.229143 -0.242401 0.722617 -0.156910 -0.088519 -0.148114 -0.498007 0.064166 -0.273164 -0.055049 -0.153783 0.139068 0.180883 0.206529 0.155660 0.140329 0.190520 0.210147 0.177430 0.165156 0.158721 0.165520 0.156307 0.158968 0.174553 0.172474 0.156256 0.412114 -0.00000 -3.4618 -2.8697 2.0504 4.9419 -123.3761 -167.3292 -181.7967 -26.3943 21.5830 -0.2907 34.1245 -9.8285 -24.2960 -26.3943 21.5830 -0.2907 -75.1150 -32.7818 1.4922 -0.2074 -152.8699 -19.7953 -25.6159 -19.3817 33.3500 -52.8350 -9588.1772 -5966.1921 -1353.0053 125.0298 703.1511 -349.7467 74.6622 40.0935 -32.8982 -2519.4043 -2112.6000 -1269.9804 80.8480 76.2820 18.5137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA APULGAR 2023-04-17T00:00:00.000 0 Single Point fenquinotrione CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1794.9758264 RMSD=4.614e-09 Dipole=1.5350029,0.9562662,0.7139049 Quadrupole=18.0636061,-0.7391524,-17.3244537,-24.1810293,-15.8117808,2.4648427 PG=C01 [X(C22H17Cl1N2O5)] 0 -2.2633387706 -4.23368958 0.3868012478 0 -4.4064525007 2.3774558863 -1.7908190686 0 -1.384095213 1.2434129836 1.6614806458 0 -2.8435321708 0.4153022548 -2.1027840893 0 0.3349765093 1.5635337527 -0.9551979343 0 6.3040077593 1.7268238047 0.1463440446 0 1.1618815403 -0.4262988355 -0.1614208584 0 -1.4428313924 -1.4346572593 -0.2645788013 0 -2.8346316236 1.7321390123 -0.1387373386 0 -4.2019010134 3.5256520661 1.6706364153 0 -4.4139620371 3.6984787872 0.1672166255 0 -2.7420322221 3.1805797681 1.9629301864 0 -3.8626736481 2.5518768182 -0.6104028262 0 -2.2555024499 1.9741409439 1.1908372124 0 -2.3481114744 0.6650540211 -0.9891427154 0 -1.1941083095 -0.2059129285 -0.5491238166 0 0.1451521037 0.408583179 -0.5770984906 0 0.9287969354 -1.7537005912 0.2071725019 0 -0.3987908264 -2.2426429178 0.1257661889 0 2.498501548 0.1220442808 -0.1092877511 0 1.9693198561 -2.5898545254 0.634110122 0 -0.6329650945 -3.5897174116 0.4788645541 0 2.9421005414 0.737231795 1.0604607029 0 3.3235341142 0.0358433966 -1.221344768 0 1.691314987 -3.9028737771 0.9739051799 0 0.391030826 -4.4166279858 0.89806981 0 4.2236370641 1.2633877383 1.1133040832 0 4.6138004433 0.5633021497 -1.1769339643 0 5.0655351338 1.1795192772 -0.0048791336 0 7.2084782798 1.7015492556 -0.9654525681 0 -4.4862441922 4.4417253301 2.1919171692 0 -4.8502985771 2.7243966321 2.0395270589 0 -3.8936004589 4.5975267385 -0.1918528293 0 -5.468041573 3.8169929328 -0.0939501182 0 -2.5652081417 2.9951888238 3.0237655276 0 -2.0932463537 4.0155138564 1.6635455306 0 2.9795955621 -2.2102231244 0.6958570763 0 2.2831212469 0.8022166341 1.9183992097 0 2.9628337866 -0.4425336882 -2.1245324485 0 2.4959231252 -4.5490590529 1.3047587746 0 0.1869455635 -5.445206362 1.1654382456 0 4.5898371602 1.747734277 2.0108537787 0 5.2449879418 0.4902352991 -2.0515880451 0 6.7990449125 2.2516358478 -1.8182771717 0 7.4425398948 0.6740391185 -1.2606549599 0 8.115145871 2.1941963404 -0.6168647011 0 -3.9541830077 1.5938832836 -2.2256836335