Gaussian 16 GINC-DEPAZ01 APULGAR Optimization fentrazamide CONF17 octanol EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 92 92 656 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C16H20ClN5O2)] C1[X(C16H20ClN5O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 329.65649999999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;6;7;8;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4072,.9924,2.5768;-1.1967,-3.2162,-1.0224;.1935,.5275,-1.4933;-2.4017,-1.2997,-.8361;-.1397,-1.394,-.1867;1.71,-.3903,.0191;.6444,-2.0886,.6629;1.7244,-1.485,.799;-2.642,-.0328,-.1323;-3.1345,1.0648,-1.0715;-3.5971,-.2225,1.0467;-3.2934,2.3753,-.3068;-3.7678,1.0914,1.8043;-4.2306,2.2154,.8844;-3.5227,-1.9161,-1.5521;-1.3069,-2.0495,-.7146;-3.321,-1.9348,-3.0565;.531,-.2955,-.677;2.7975,.5002,-.0572;3.2159,1.2033,1.0698;3.4298,.7004,-1.2757;4.2787,2.0871,.9802;4.4765,1.602,-1.3709;4.9023,2.287,-.2422;-1.6964,.3017,.2915;-4.1005,.7881,-1.5054;-2.4361,1.1893,-1.9002;-3.2068,-.9959,1.713;-4.5746,-.5668,.695;-3.6636,3.1502,-.9817;-2.3111,2.7119,.0418;-2.8145,1.3685,2.2667;-4.478,.9515,2.6224;-4.2962,3.1533,1.4413;-5.2416,1.9979,.5234;-3.6907,-2.9247,-1.1729;-4.419,-1.3488,-1.313;-4.2015,-2.363,-3.537;-3.1817,-.9276,-3.45;-2.4616,-2.5368,-3.3501;3.1032,.1436,-2.1445;4.6091,2.6262,1.8579;4.9636,1.7601,-2.3236;5.7251,2.9862,-.3084; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393094/Gau-2133.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393094/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fentrazamid #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 fentrazamide CONF17 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 19 19 20 21 21 22 22 23 23 24 20 16 18 9 15 16 7 16 18 8 18 19 8 10 11 25 12 26 27 13 28 29 14 30 31 14 32 33 34 35 17 36 37 38 39 40 20 21 22 23 41 24 42 24 43 44 1.7232 1.2116 1.2073 1.4691 1.4661 1.3326 1.3488 1.439 1.3772 1.3441 1.3725 1.4077 1.2447 1.5262 1.5291 1.0889 1.5255 1.0945 1.091 1.5262 1.093 1.0944 1.5241 1.0923 1.0953 1.5245 1.0951 1.0923 1.0927 1.0953 1.518 1.0906 1.0873 1.0907 1.0902 1.0895 1.3926 1.3873 1.3852 1.3848 1.0823 1.3868 1.0817 1.3873 1.0816 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 7 7 16 8 8 18 5 6 4 4 4 10 10 11 9 9 9 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 14 14 32 12 12 12 13 13 34 4 4 4 17 17 36 2 2 4 15 15 15 38 38 39 3 3 5 6 6 20 1 1 19 19 19 23 20 20 24 21 21 24 22 22 23 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 16 16 16 18 18 18 19 19 8 7 10 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 17 36 37 36 37 37 4 5 5 38 39 40 39 40 40 5 6 6 20 21 21 19 22 22 23 41 41 24 42 42 24 43 43 23 44 44 118.1326 125.1684 115.8615 117.9019 110.6062 128.8836 111.0815 122.5772 126.3322 108.8746 108.7993 112.224 111.3784 108.0178 111.2309 107.3922 106.2807 110.0553 110.3015 110.0571 108.9041 110.4532 107.0175 110.2339 109.5638 110.4355 110.2683 109.2946 106.9914 111.4529 109.571 109.2761 110.422 109.573 106.4113 111.6616 109.2702 109.5294 109.4186 110.4224 106.3924 111.2388 110.1934 109.3178 110.0933 109.4327 106.4422 112.8056 109.6772 107.6685 110.7153 109.5079 106.2075 126.3974 117.2634 116.3297 109.521 111.3018 112.2515 107.8645 107.5255 108.2089 130.4172 129.056 100.5263 120.5043 119.4064 120.0674 120.3277 119.6493 120.02 119.9224 119.5575 120.5189 119.6035 119.9915 120.4002 119.8374 119.7458 120.4139 120.5321 119.2806 120.1871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 15 15 15 16 16 16 9 9 9 16 16 16 9 9 15 15 16 18 7 7 18 18 7 7 16 16 18 19 8 8 19 19 8 8 18 18 5 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 9 9 9 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 6 6 21 21 6 6 20 20 1 1 19 19 19 19 41 41 20 20 42 42 21 21 43 43 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 7 7 16 16 16 16 18 18 18 18 8 8 18 18 18 18 19 19 19 19 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 11 25 10 11 25 17 36 37 17 36 37 2 5 2 5 8 8 2 4 2 4 3 6 3 6 7 7 3 5 3 5 20 21 20 21 6 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 14 32 33 14 32 33 14 32 33 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 12 34 35 38 39 40 38 39 40 38 39 40 1 22 1 22 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 -58.7673 66.6857 -176.9605 132.1744 -102.3725 13.9813 113.5154 -122.5751 -7.4237 -76.4138 47.4956 162.647 161.8421 -19.317 -7.4375 171.4034 166.5933 3.2654 -39.8447 141.2049 119.9748 -58.9756 176.4852 -3.2922 15.4941 -164.2833 -0.5278 -179.4941 -177.4542 2.3276 1.4645 -178.7537 -62.5291 119.1754 118.6682 -59.6273 -1.6409 -176.8655 62.9494 -54.9072 57.6007 -62.5844 179.559 -58.3026 -178.4877 63.6557 176.8873 55.3662 -62.2388 -57.1095 -178.6305 63.7645 59.4761 -62.045 -179.65 -56.4381 -178.9583 64.8104 64.5884 -57.9318 -174.1631 -178.161 59.3188 -56.9125 55.4308 -65.7551 178.0632 176.5322 55.3462 -60.8355 -66.1234 172.6907 56.5089 55.2067 177.5961 -65.7559 177.2365 -60.374 56.2739 -65.8687 56.5208 173.1687 -54.7273 -177.1746 66.1678 66.3724 -56.0748 -172.7324 -176.8477 60.705 -55.9526 -177.5383 -58.3565 63.1043 59.1265 178.3083 -60.2308 -57.6532 61.5286 -177.0105 0.016 -179.3526 178.3002 -1.0683 178.1986 -2.2007 -0.1045 179.4962 -178.0158 1.1862 1.3571 -179.4409 0.9755 -179.6436 -178.6213 0.7596 -0.4852 179.3665 -179.6839 0.1678 -0.6842 179.4654 179.9391 0.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 680 A 656 A 1041 680 2303.5299955253 44 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= 656 RedAO= T EigKep= 1.24D-06 NBF= 656 NBsUse= 655 1.00D-06 EigRej= 8.60D-07 NBFU= 655 Berny optimization. local minimum Step number 49 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00380 0.00512 0.00552 0.00612 0.00696 0.00731 0.00914 0.01029 0.01157 0.01429 0.01876 0.01997 0.02009 0.02090 0.02245 0.02260 0.02260 0.02266 0.02274 0.02290 0.02317 0.02754 0.03045 0.03714 0.03906 0.04079 0.04226 0.04381 0.04542 0.04820 0.04882 0.04921 0.05184 0.05300 0.05492 0.05577 0.05625 0.05714 0.05784 0.06078 0.06256 0.06681 0.07920 0.07983 0.08147 0.08181 0.08213 0.08427 0.08729 0.09501 0.11915 0.12058 0.12779 0.14616 0.15300 0.15638 0.15811 0.15995 0.16008 0.16021 0.16064 0.16219 0.18242 0.19222 0.19566 0.20938 0.21685 0.22189 0.22902 0.23547 0.24860 0.25175 0.25340 0.25774 0.26979 0.27357 0.27615 0.28099 0.28325 0.28427 0.29014 0.29509 0.29754 0.29956 0.30515 0.31173 0.33990 0.34051 0.34207 0.34222 0.34281 0.34438 0.34472 0.34522 0.34541 0.34566 0.34682 0.34750 0.34816 0.34867 0.34950 0.35120 0.35575 0.35754 0.35761 0.35829 0.35905 0.36728 0.36938 0.38111 0.42219 0.43641 0.44260 0.45691 0.46356 0.47367 0.48094 0.49959 0.50309 0.52853 0.54952 0.58564 0.74414 0.79915 0.98889 -1.23996125e-07 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 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 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 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-0.00004 -0.00002 -0.00000 -0.00002 -0.00012 -0.00014 3.31771 2.31015 2.29734 2.80831 2.79844 2.52629 2.57807 2.75650 2.62469 2.58042 2.61638 2.68607 2.38949 2.89876 2.90432 2.05395 2.90206 2.07004 2.06411 2.90269 2.06833 2.06983 2.89919 2.06824 2.07348 2.89919 2.07443 2.06827 2.06915 2.07465 2.88388 2.06202 2.05546 2.06718 2.06414 2.06383 2.64291 2.63204 2.62730 2.62852 2.04754 2.63335 2.04592 2.63458 2.04696 2.04812 2.07359 2.18116 2.02328 2.08086 1.93597 2.24008 1.93821 2.13176 2.21312 1.89564 1.89531 1.95387 1.94298 1.86996 1.95303 1.87480 1.86352 1.92261 1.91701 1.90824 1.90515 1.93104 1.87930 1.92165 1.90716 1.92125 1.93131 1.90768 1.87427 1.94776 1.91121 1.90402 1.92799 1.90852 1.86222 1.94551 1.90488 1.91276 1.90653 1.92907 1.86310 1.94101 1.92298 1.90630 1.92232 1.90536 1.86413 1.96115 1.89005 1.87468 1.93204 1.92784 1.87499 2.21352 2.05364 2.01596 1.91079 1.93787 1.93892 1.89219 1.88726 1.89549 2.26647 2.25900 1.75767 2.09963 2.08719 2.09636 2.09858 2.08659 2.09794 2.09135 2.07405 2.11779 2.08322 2.09167 2.10827 2.09137 2.09120 2.10059 2.10605 2.07970 2.09744 -1.00817 1.19246 -3.05924 2.24699 -1.83557 0.19592 1.89478 -2.24890 -0.22887 -1.35025 0.78926 2.80929 2.92943 -0.22526 -0.10153 3.02696 2.97432 0.05688 -0.84392 2.30951 2.02973 -1.10001 3.09239 -0.05828 0.20075 -2.94993 -0.01038 -3.13784 -3.10897 0.04165 0.01768 -3.11488 -1.89613 1.24529 1.26193 -1.87984 -0.02772 -3.10092 1.08320 -0.97535 0.98713 -1.11194 3.11270 -1.05275 3.13137 1.07282 3.09259 0.96800 -1.08629 -0.98951 -3.11409 1.11480 1.05716 -1.06742 -3.12172 -0.96811 -3.10836 1.14269 1.13810 -1.00215 -3.03429 -3.08008 1.06285 -0.96929 0.97146 -1.13598 3.11264 3.08163 0.97418 -1.06038 -1.14099 3.03475 1.00019 0.96500 3.10165 -1.13906 3.09562 -1.05092 0.99156 -1.14317 0.99348 3.03596 -0.96668 -3.10371 1.13793 1.13980 -0.99723 -3.03878 -3.09848 1.04768 -0.99387 3.14149 -1.05307 1.05832 1.02587 3.11450 -1.05730 -1.04865 1.03998 -3.13182 0.02286 -3.13193 -3.11856 0.00984 -3.14027 0.00448 0.00115 -3.13729 3.11691 -0.01566 -0.01158 3.13904 -0.01021 3.13914 3.12814 -0.00569 0.00247 -3.13796 3.13495 -0.00548 0.00846 -3.13431 -3.14094 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.001328 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.303744e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 19 19 20 21 21 22 22 23 23 24 20 16 18 9 15 16 7 16 18 8 18 19 8 10 11 25 12 26 27 13 28 29 14 30 31 14 32 33 34 35 17 36 37 38 39 40 20 21 22 23 41 24 42 24 43 44 1.7557 1.2225 1.2157 1.4861 1.4809 1.3369 1.3643 1.4587 1.3889 1.3655 1.3845 1.4215 1.2645 1.5339 1.5369 1.0869 1.5357 1.0954 1.0923 1.536 1.0945 1.0953 1.5342 1.0945 1.0972 1.5342 1.0977 1.0945 1.0949 1.0979 1.5261 1.0912 1.0877 1.0939 1.0923 1.0921 1.3985 1.3928 1.3903 1.3909 1.0835 1.3935 1.0827 1.3942 1.0832 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 15 7 7 16 8 8 18 5 6 4 4 4 10 10 11 9 9 9 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 14 14 32 12 12 12 13 13 34 4 4 4 17 17 36 2 2 4 15 15 15 38 38 39 3 3 5 6 6 20 1 1 19 19 19 23 20 20 24 21 21 24 22 22 23 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 16 16 16 18 18 18 19 19 8 7 10 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 17 36 37 36 37 37 4 5 5 38 39 40 39 40 40 5 6 6 20 21 21 19 22 22 23 41 41 24 42 42 24 43 43 23 44 44 118.8054 124.9735 115.9252 119.2266 110.9191 128.3499 111.0512 122.144 126.7992 108.6158 108.5898 111.9436 111.3242 107.1432 111.9002 107.4213 106.772 110.1576 109.8366 109.3332 109.1552 110.6432 107.6757 110.1024 109.2724 110.0811 110.6557 109.301 107.3876 111.5969 109.5051 109.0929 110.4662 109.3496 106.6977 111.4709 109.1422 109.5909 109.2356 110.5279 106.7482 111.2122 110.1784 109.2233 110.1392 109.1693 106.8073 112.363 108.2931 107.4126 110.7 110.4543 107.4298 126.8269 117.6645 115.5046 109.483 111.0284 111.0942 108.4141 108.1316 108.6035 129.8595 129.4277 100.7106 120.3023 119.5892 120.1085 120.2375 119.5519 120.2063 119.8292 118.8302 121.3403 119.3591 119.8439 120.7949 119.8249 119.8175 120.3561 120.6668 119.157 120.1762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 D122 D123 15 15 15 16 16 16 9 9 9 16 16 16 9 9 15 15 16 18 7 7 18 18 7 7 16 16 18 19 8 8 19 19 8 8 18 18 5 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 9 9 9 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 6 6 21 21 6 6 20 20 1 1 19 19 19 19 41 41 20 20 42 42 21 21 43 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 7 7 16 16 16 16 18 18 18 18 8 8 18 18 18 18 19 19 19 19 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 11 25 10 11 25 17 36 37 17 36 37 2 5 2 5 8 8 2 4 2 4 3 6 3 6 7 7 3 5 3 5 20 21 20 21 6 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 14 32 33 14 32 33 14 32 33 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 12 34 35 38 39 40 38 39 40 38 39 40 1 22 1 22 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 -57.7508 68.3318 -175.2711 128.7659 -105.1514 11.2457 108.5644 -128.8491 -13.1077 -77.3709 45.2157 160.957 167.8278 -12.925 -5.8236 173.4237 170.4265 3.2636 -48.3184 132.3619 116.3364 -62.9833 177.1755 -3.3353 11.4899 -169.0209 -0.5799 -179.7779 -178.1321 2.3755 1.0199 -178.4725 -108.6445 71.3467 72.2903 -107.7186 -1.5997 -177.6717 62.0626 -55.8832 56.5606 -63.7051 178.3491 -60.3181 179.4162 61.4704 177.2002 55.4709 -62.2322 -56.6933 -178.4226 63.8743 60.5762 -61.1531 -178.8562 -55.4708 -178.0982 65.4677 65.2049 -57.4224 -173.8566 -176.4786 60.8941 -55.5401 55.6577 -65.0906 178.338 176.5611 55.8128 -60.7586 -65.3782 173.8735 57.3022 55.2907 177.7099 -65.2639 177.3662 -60.2146 56.8116 -65.4981 56.9212 173.9474 -55.3852 -177.827 65.2012 65.3084 -57.1334 -174.1052 -177.5266 60.0315 -56.9402 179.991 -60.3404 60.6318 58.7735 178.4421 -60.5857 -60.0878 59.5808 -179.447 1.3142 -179.4444 -178.6769 0.5645 -179.9262 0.2579 0.065 -179.751 178.5829 -0.9027 -0.6637 179.8507 -0.5847 179.8528 179.2266 -0.3359 0.1413 -179.7931 179.6218 -0.3126 0.4845 -179.5817 -179.9554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0515755018 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 0 329.65649999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;6;7;8;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4073,.9924,2.5768;-1.1967,-3.2162,-1.0224;.1936,.5275,-1.4933;-2.4017,-1.2997,-.8361;-.1397,-1.394,-.1867;1.71,-.3903,.0191;.6444,-2.0886,.6629;1.7244,-1.485,.799;-2.642,-.0328,-.1323;-3.1345,1.0648,-1.0715;-3.5971,-.2225,1.0467;-3.2934,2.3753,-.3068;-3.7678,1.0914,1.8043;-4.2306,2.2154,.8844;-3.5227,-1.9161,-1.5521;-1.3069,-2.0495,-.7146;-3.321,-1.9348,-3.0565;.531,-.2956,-.677;2.7975,.5002,-.0572;3.2159,1.2033,1.0698;3.4298,.7004,-1.2757;4.2787,2.0871,.9802;4.4765,1.602,-1.3709;4.9023,2.287,-.2422;-1.6964,.3017,.2915;-4.1005,.7881,-1.5054;-2.4361,1.1893,-1.9003;-3.2068,-.9959,1.7131;-4.5746,-.5668,.695;-3.6636,3.1502,-.9817;-2.3111,2.7119,.0418;-2.8145,1.3685,2.2667;-4.478,.9515,2.6224;-4.2962,3.1533,1.4413;-5.2416,1.9979,.5234;-3.6907,-2.9247,-1.1729;-4.419,-1.3488,-1.313;-4.2015,-2.363,-3.5371;-3.1817,-.9276,-3.45;-2.4616,-2.5368,-3.3501;3.1032,.1436,-2.1445;4.6091,2.6262,1.8579;4.9636,1.7601,-2.3236;5.7251,2.9862,-.3083; 0.000000 6.607207 0.000000 4.656426 4.021199 0.000000 6.326773 2.271559 3.241321 0.000000 4.451842 2.266314 2.347376 2.355304 0.000000 2.989952 4.185628 2.330117 4.297092 2.114503 0.000000 4.032827 2.738819 3.420008 3.485449 1.348776 2.105764 0.000000 3.124811 3.853217 3.412913 4.442160 2.110617 1.344116 1.244711 0.000000 5.821141 3.607725 3.194764 1.469053 2.849132 4.369332 3.957234 4.694882 0.000000 6.635248 4.699463 3.397452 2.486621 3.974597 5.174590 5.218484 5.797334 1.526165 0.000000 6.314200 4.359529 4.624122 2.476680 3.853208 5.408251 4.649750 5.474791 1.529097 2.521403 0.000000 6.536435 6.014413 4.120789 3.818452 4.916048 5.726163 6.031017 6.426705 2.500659 1.525545 2.944845 0.000000 6.223971 5.758166 5.185029 3.815118 4.827479 5.948857 5.557264 6.149198 2.506348 2.944830 1.526228 2.515988 0.000000 6.958567 6.507206 5.298675 4.319847 5.559772 6.544468 6.506947 7.011621 2.934596 2.520095 2.524089 1.524093 1.524463 0.000000 7.789256 2.716907 4.448076 1.466055 3.685380 5.672625 4.722420 5.765943 2.517627 3.044257 3.102861 4.474282 4.513414 4.848443 0.000000 5.820770 1.211647 3.082004 1.332569 1.438995 3.520368 2.388809 3.434847 2.487761 3.628602 3.418349 4.867377 4.718721 5.412486 2.372632 0.000000 8.550753 3.208182 4.567094 2.485695 4.318413 6.095555 5.438909 6.365754 3.553800 3.601768 4.454709 5.112566 5.743281 5.795062 1.517959 3.091025 0.000000 3.970746 3.410920 1.207281 3.103925 1.377198 1.372519 2.241285 2.240002 3.230095 3.929615 4.474035 4.679326 5.153641 5.604987 4.452460 2.540761 4.815219 0.000000 2.707879 5.540499 2.973809 5.556841 3.497401 1.407657 3.443335 2.413638 5.466079 6.044520 6.529255 6.377858 6.849660 7.295418 6.929557 4.876399 7.236065 2.480855 0.000000 1.723241 6.586368 4.020042 6.438589 4.425452 2.431281 4.197015 3.086201 6.106427 6.703161 6.960611 6.755739 7.023144 7.517328 7.874931 5.849818 8.342942 3.536508 1.392644 0.000000 3.996618 6.066981 3.248120 6.180635 4.279406 2.413267 4.392623 3.462453 6.221852 6.577561 7.457983 6.996074 7.838661 8.102052 7.433687 5.505707 7.462417 3.123056 1.387315 2.408333 0.000000 2.692560 7.881342 5.023830 7.706988 5.744717 3.695860 5.544877 4.395123 7.323107 7.759522 8.207686 7.686097 8.149647 8.510838 9.126924 7.154206 9.498710 4.740152 2.405900 1.385168 2.780805 0.000000 4.498687 7.451303 4.417375 7.484404 5.629157 3.681716 5.695798 4.670334 7.408101 7.635832 8.622990 7.880478 8.849387 9.015387 8.740574 6.871098 8.726423 4.432785 2.399761 2.775821 1.384775 2.408798 0.000000 3.980959 8.251762 5.180072 8.158794 6.242919 4.174543 6.172100 5.040910 7.893658 8.171388 8.955301 8.196420 8.988222 9.202422 9.505935 7.588296 9.662581 5.095795 2.767106 2.395744 2.398700 1.386754 1.387279 0.000000 4.747616 3.788361 2.609327 2.081665 2.351035 3.486680 3.366157 3.892510 1.088876 2.123274 2.111239 2.684800 2.683804 3.230518 3.413645 2.586905 4.341689 2.501201 4.511803 5.054684 5.375237 6.274090 6.523788 6.911542 0.000000 7.684882 4.969927 4.301973 2.773575 4.710466 6.121695 5.957469 6.663831 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0.3620023 0.1550356 0.1249635 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= 673 673 673 673 673 MxSgAt= 44 MxSgA2= 44. 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= 656 RedAO= T EigKep= 1.43D-06 NBF= 656 NBsUse= 655 1.00D-06 EigRej= 5.98D-07 NBFU= 655 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= 674 674 674 674 674 MxSgAt= 44 MxSgA2= 44. 1 -7.97049964e-02 1.76194775e+00 1.55893329e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006711998 0.000196066 0.014313432 0.000792343 -0.017905951 -0.006299435 -0.006118750 0.010407779 -0.009904315 -0.000260517 -0.000093868 -0.000401616 -0.008513132 0.001874357 -0.001623359 0.005375980 0.007670476 -0.003202068 -0.011732872 -0.019878792 0.008966935 0.021465560 -0.003300084 0.011793197 0.002149630 0.005006065 0.002533707 0.000201399 0.001015595 -0.005160628 -0.001976350 -0.003894483 0.002838088 0.000817491 0.004022001 -0.001724972 -0.000803467 0.000250882 0.004360121 -0.002419965 0.003362901 0.001567083 -0.008518479 -0.002648917 -0.001250168 -0.003825831 0.006912412 0.001178136 0.000334325 -0.000090594 -0.004528518 0.000096437 0.000477170 -0.001456253 0.003218176 0.002002536 -0.001476211 0.003635356 0.001306151 -0.005140841 -0.000216368 -0.002195919 -0.004996785 0.002724929 0.003288268 0.003107491 0.002255494 0.000351727 -0.004103970 0.003535450 0.003162109 -0.000280454 0.001174163 -0.000837831 -0.001307321 -0.000783562 -0.000828392 0.000153866 0.001613452 -0.000657616 -0.000224755 0.000858187 -0.001247609 0.000332150 -0.000447727 -0.000075706 -0.000914479 -0.000613394 0.001187393 -0.001060387 0.001449173 0.000206523 0.000754936 0.001711076 0.000571234 0.000310260 -0.001085966 -0.000247663 0.001304587 -0.000114261 0.001493912 0.000934524 -0.001500998 -0.000890369 -0.000772157 0.001848632 -0.001187506 0.000772990 0.000068393 0.000753949 0.000375513 -0.002047037 -0.001061033 -0.000652015 0.000271801 0.002046618 0.000135900 0.002018960 -0.001043968 0.000924949 -0.001401473 -0.000579662 -0.000064158 -0.000273480 0.000045047 0.000944630 0.000610246 0.000097655 -0.001072066 0.001138971 0.000957139 0.000014436 0.021465560 0.004600220 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1506.51631224102 -1506.51633278404 -0.000020543020 -1506.51633285611 -0.000000072071 -1506.51633302592 -0.000000169808 -1506.51633305414 -0.000000028222 -1506.51633305928 -0.000000005135 -1506.51633305927 0.000000000013 -1506.51633305966 -0.000000000397 -1506.51633305960 0.000000000065 -1506.51633305957 0.000000000025 -1506.51633306 10 1.501045561463e+03 -8.172438174002e+03 2.843722875495e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245784171 LenY= 4245321091 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) PT581773.300S 2022-11-15T01:56:46.000 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 Cl O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.261453 -0.378028 -0.347863 0.435899 0.109432 0.374701 -0.027434 -0.256763 -0.984446 -0.040084 -0.028315 -0.453493 -0.465835 -0.389657 -0.140172 0.478002 -0.490517 -0.226791 -0.928823 0.937456 0.191628 -0.735904 -0.275571 -0.031535 0.194709 0.177166 0.184518 0.165589 0.170720 0.158038 0.159092 0.157285 0.158165 0.154158 0.149496 0.192191 0.200877 0.162114 0.157479 0.166659 0.175518 0.183986 0.171703 0.173199 -0.00000 -101.56989 -19.12577 -19.11830 -14.42436 -14.42093 -14.42085 -14.41983 -14.36652 -10.33857 -10.33128 -10.25920 -10.24928 -10.21507 -10.20676 -10.20109 -10.19895 -10.19623 -10.19237 -10.16435 -10.16183 -10.16080 -10.15922 -10.15765 -10.15760 -9.48462 -7.24926 -7.23942 -7.23903 -1.18271 -1.08172 -1.07292 -0.99603 -0.96343 -0.92982 -0.90259 -0.85622 -0.83055 -0.78930 -0.77182 -0.75732 -0.74805 -0.74225 -0.71599 -0.70196 -0.65424 -0.63686 -0.62839 -0.62544 -0.61148 -0.60174 -0.56282 -0.55677 -0.54928 -0.53307 -0.50915 -0.49960 -0.48621 -0.48039 -0.46868 -0.46591 -0.46022 -0.45182 -0.44872 -0.44188 -0.43799 -0.43066 -0.41864 -0.41401 -0.40424 -0.40138 -0.39513 -0.38937 -0.38391 -0.38280 -0.37824 -0.37555 -0.36911 -0.35899 -0.35207 -0.34941 -0.34377 -0.34248 -0.33270 -0.31948 -0.31534 -0.30965 -0.30539 -0.29786 -0.28677 -0.27392 -0.26655 -0.26268 -0.05475 -0.04596 -0.03488 -0.01306 -0.00586 0.00452 0.01091 0.01807 0.02091 0.02246 0.02940 0.03101 0.03902 0.03999 0.04171 0.04427 0.04751 0.05195 0.05823 0.06324 0.06491 0.06716 0.07017 0.07189 0.07721 0.08037 0.08609 0.08992 0.09246 0.09695 0.10016 0.10355 0.10428 0.10440 0.10759 0.11052 0.11403 0.11620 0.12141 0.12225 0.12600 0.12792 0.13735 0.13968 0.14335 0.14418 0.14787 0.15097 0.15566 0.15603 0.15874 0.16166 0.16459 0.16757 0.16881 0.16962 0.17196 0.17531 0.17792 0.17973 0.18324 0.18627 0.18863 0.19029 0.19466 0.19584 0.19767 0.20023 0.20331 0.20492 0.20565 0.20862 0.21121 0.21458 0.21639 0.22007 0.22058 0.22495 0.22690 0.23052 0.23456 0.23561 0.23903 0.24175 0.24281 0.24298 0.24625 0.24904 0.25338 0.25418 0.25818 0.26221 0.26296 0.26917 0.27359 0.27471 0.27511 0.28008 0.28333 0.28443 0.28935 0.29146 0.29566 0.29691 0.30115 0.30534 0.30911 0.31164 0.31506 0.31620 0.31921 0.32145 0.32628 0.32883 0.32989 0.33234 0.33528 0.33719 0.34344 0.34489 0.35452 0.35659 0.35903 0.36469 0.36854 0.37405 0.37820 0.38189 0.38561 0.38897 0.39704 0.40019 0.40493 0.41560 0.41657 0.42114 0.43011 0.43420 0.43960 0.44903 0.45240 0.45602 0.46506 0.46871 0.47511 0.47864 0.48431 0.50041 0.50324 0.50619 0.51614 0.51878 0.52918 0.53191 0.53684 0.54281 0.54767 0.55362 0.55621 0.56208 0.56718 0.57387 0.58085 0.58344 0.59129 0.59502 0.59913 0.60165 0.60716 0.61091 0.62209 0.63976 0.64636 0.64816 0.65339 0.65644 0.65970 0.66377 0.66704 0.67500 0.67737 0.68631 0.69206 0.69373 0.69686 0.69925 0.70427 0.70978 0.71416 0.71478 0.71724 0.72982 0.73506 0.74080 0.74430 0.74770 0.75596 0.75746 0.76246 0.76585 0.77535 0.77660 0.78032 0.78430 0.78967 0.79317 0.79579 0.80667 0.81348 0.82236 0.82409 0.82914 0.83777 0.84380 0.84568 0.84850 0.86520 0.86679 0.87060 0.87904 0.88561 0.89334 0.90147 0.90555 0.90931 0.91645 0.92768 0.93409 0.94069 0.94670 0.95438 0.96101 0.96464 0.97083 0.97862 0.98414 0.99766 1.00944 1.01479 1.02387 1.03319 1.03443 1.05453 1.05591 1.06871 1.07096 1.07902 1.08313 1.09845 1.10157 1.10689 1.14096 1.14846 1.15687 1.17099 1.18162 1.18745 1.19008 1.20627 1.21329 1.22175 1.22646 1.23540 1.24978 1.25997 1.26807 1.28270 1.29006 1.29988 1.30680 1.31764 1.32238 1.32790 1.33843 1.35299 1.35977 1.37031 1.38472 1.39054 1.40828 1.41497 1.42546 1.44780 1.45433 1.46956 1.47246 1.48792 1.49673 1.50620 1.50667 1.51739 1.53281 1.55102 1.55568 1.55854 1.56266 1.57123 1.57558 1.58155 1.58187 1.59209 1.59262 1.59987 1.60345 1.61524 1.62232 1.62641 1.63337 1.63509 1.64426 1.64702 1.65215 1.65538 1.67050 1.67665 1.68103 1.68297 1.68578 1.70806 1.71455 1.71951 1.72715 1.73742 1.74097 1.74668 1.75244 1.76666 1.77377 1.78823 1.79195 1.80220 1.80486 1.81266 1.82234 1.82497 1.82917 1.83761 1.84339 1.85461 1.85806 1.86006 1.86987 1.88086 1.88628 1.89195 1.89737 1.90347 1.91238 1.92232 1.92876 1.95120 1.96469 1.97008 1.97578 1.98047 2.00797 2.02373 2.02875 2.03575 2.03990 2.04972 2.06967 2.07919 2.09618 2.10875 2.12741 2.13271 2.14430 2.16257 2.16993 2.18785 2.19446 2.21179 2.23694 2.23832 2.24933 2.27423 2.27952 2.28838 2.29160 2.30012 2.30532 2.31373 2.32679 2.33820 2.34112 2.35715 2.35989 2.36594 2.37715 2.37918 2.38958 2.39852 2.41120 2.42706 2.43270 2.43810 2.45699 2.46663 2.48579 2.48954 2.50356 2.52522 2.53641 2.55230 2.56036 2.56870 2.57044 2.58313 2.58807 2.59331 2.60021 2.60976 2.62363 2.64035 2.64909 2.66364 2.67575 2.67913 2.68582 2.69249 2.69538 2.69840 2.70351 2.71608 2.72181 2.72818 2.73403 2.74438 2.75208 2.75934 2.76875 2.77863 2.78902 2.79708 2.80627 2.81531 2.82290 2.82540 2.83875 2.84303 2.84754 2.85610 2.86260 2.86816 2.87449 2.89172 2.89682 2.91567 2.92092 2.92828 2.93228 2.94348 2.95107 2.96770 2.97508 2.97813 2.98760 2.99570 3.01534 3.03481 3.06003 3.06863 3.09304 3.12352 3.12786 3.14745 3.16016 3.16881 3.18345 3.20471 3.21941 3.32083 3.33780 3.35343 3.36231 3.37739 3.38093 3.38507 3.39611 3.43714 3.46697 3.50160 3.51789 3.52310 3.54292 3.56082 3.58718 3.62964 3.65450 3.74800 3.77155 3.78674 3.79190 3.81263 3.82585 3.82833 3.83698 3.84059 3.85475 3.87118 3.91274 3.91942 3.97015 3.98566 4.01075 4.02951 4.04039 4.05315 4.08038 4.09209 4.11778 4.13444 4.14649 4.17029 4.17810 4.21729 4.25014 4.30605 4.31296 4.37235 4.74207 4.78988 4.82857 4.83860 4.87105 5.06593 5.09341 5.12842 5.13703 5.25325 5.33637 5.73293 5.79012 5.83789 9.86062 23.54751 23.81613 23.86752 23.87310 23.89434 23.90423 23.92216 23.94723 23.95091 23.95570 23.96164 23.97593 24.02818 24.03165 24.07364 24.16904 25.95851 26.32276 26.79104 35.36315 35.47124 35.51065 35.58139 35.63664 50.02774 50.04158 215.86712 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 Cl O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.406468 -0.384945 -0.330740 0.433612 0.032604 0.491463 0.189692 -0.290859 -0.995894 -0.092761 -0.077596 -0.443724 -0.398209 -0.432279 -0.145588 0.489173 -0.479741 -0.031884 -1.453791 0.571156 0.219315 -0.439660 -0.189251 -0.090993 0.206613 0.178796 0.187245 0.168465 0.170683 0.159868 0.160294 0.152760 0.159550 0.155488 0.150001 0.192028 0.204504 0.162228 0.158126 0.166373 0.174197 0.185793 0.174930 0.176492 -0.00000 -5.28291337e-01 1.95484883e+00 6.63606147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3428 4.9687 1.6867 5.4163 -100.7294 -161.3335 -161.3174 8.6834 -4.8889 -7.8165 40.3974 -20.2068 -20.1906 8.6834 -4.8889 -7.8165 -110.5986 62.6453 2.4774 -46.3583 3.4566 55.5946 23.5269 14.6149 27.2496 -6.3219 -6606.2415 -3217.8421 -1059.9284 -90.4761 -226.9622 100.8387 -69.4481 4.3397 -21.2488 -1744.5241 -1553.1627 -703.6567 -28.9025 -4.1725 -16.5996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1506.5163331 4.985E-9 1.244E-5 29.5600213,-18.6664576,-10.8935637,8.8797406,-3.4626964,1.9808524 C01 [X(C16H20Cl1N5O2)] -0.0386155 2.0932655 0.3970482 -0.000003965 0.000012138 0.000000398 -0.000004317 0.000019538 0.000000404 -0.000001578 0.000000946 0.000001229 0.000011005 -0.000035265 -0.000005328 0.000004092 -0.000008748 0.000009326 0.000033952 0.000013477 0.000033715 -0.000003246 -0.000011719 0.000038458 -0.000013522 0.000012806 -0.000051517 0.000004220 -0.000000421 0.000000631 0.000000681 0.000005280 0.000008540 0.000001391 0.000002137 0.000006212 0.000003377 -0.000007123 -0.000001138 -0.000005532 -0.000010377 0.000006121 -0.000001973 0.000002670 0.000000507 0.000000831 0.000004472 -0.000002109 0.000009857 0.000010957 0.000016923 0.000002542 -0.000010776 -0.000004380 0.000007601 0.000028751 -0.000046340 0.000010414 -0.000020973 -0.000012628 -0.000020980 0.000023599 0.000021433 -0.000024458 -0.000024382 -0.000010063 -0.000005863 0.000000611 -0.000008965 -0.000006400 0.000028591 0.000024570 -0.000001576 -0.000005101 -0.000008167 -0.000019352 -0.000001152 -0.000008098 0.000000669 -0.000005279 -0.000003662 0.000002141 0.000002651 -0.000001883 0.000000695 -0.000002471 -0.000000082 -0.000001579 -0.000004523 -0.000005709 -0.000003897 -0.000005157 -0.000000319 0.000000024 -0.000003867 -0.000002856 0.000002249 -0.000001348 0.000000551 0.000002745 0.000002070 -0.000002159 -0.000005644 -0.000003711 -0.000004814 -0.000004121 -0.000005357 -0.000002384 0.000004489 -0.000013084 0.000002563 0.000013466 -0.000013185 0.000000892 0.000004222 -0.000005828 0.000005269 0.000003355 0.000002870 -0.000003091 0.000001917 -0.000004390 0.000006708 0.000007375 0.000009513 0.000005305 -0.000004186 0.000003842 0.000002631 -0.000001554 0.000012959 -0.000005877 0.000000432 0.000004361 -0.000000819 329.65649999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;6;7;8;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1237,2.1865,1.2847;-1.2371,-3.2077,-1.4567;.1604,.5254,-1.6688;-2.4474,-1.3395,-.9222;-.1356,-1.4674,-.4389;1.6933,-.4043,-.1462;.6509,-2.1823,.4163;1.7252,-1.5431,.6066;-2.5945,-.0971,-.12;-3.1357,1.0668,-.9599;-3.4445,-.3409,1.1369;-3.2166,2.3417,-.1075;-3.5204,.9411,1.9797;-4.0543,2.1221,1.1588;-3.6387,-1.8922,-1.6066;-1.3393,-2.0849,-.9842;-3.574,-1.7125,-3.1207;.519,-.3226,-.875;2.7659,.5285,-.1524;2.6208,1.7748,.4653;3.9646,.194,-.7779;3.6672,2.6901,.448;5.018,1.1023,-.7857;4.8642,2.3476,-.1778;-1.6015,.1827,.2222;-4.1351,.8212,-1.3351;-2.4859,1.2219,-1.8241;-3.0056,-1.1588,1.7169;-4.4569,-.6476,.8527;-3.6354,3.1561,-.7069;-2.2021,2.6486,.1764;-2.518,1.1851,2.3547;-4.1514,.7668,2.8568;-4.063,3.0316,1.7684;-5.0952,1.9213,.8733;-3.7235,-2.9486,-1.3468;-4.5115,-1.3857,-1.2006;-4.4735,-2.1359,-3.5771;-3.5166,-.6549,-3.3878;-2.7061,-2.2255,-3.5406;4.053,-.7755,-1.2535;3.5476,3.6541,.926;5.9509,.8411,-1.2701;5.6789,3.0623,-.1864; Gaussian 16 GINC-DEPAZ01 APULGAR Optimization fentrazamide CONF17 octanol EM64L-G16RevC.01 126 C1[X(C16H20ClN5O2)] 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 0 329.65649999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;6;7;8;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1237,2.1865,1.2847;-1.2371,-3.2077,-1.4567;.1604,.5254,-1.6688;-2.4474,-1.3395,-.9222;-.1356,-1.4674,-.4389;1.6933,-.4043,-.1462;.6509,-2.1823,.4163;1.7252,-1.5431,.6066;-2.5945,-.0971,-.12;-3.1357,1.0668,-.9599;-3.4445,-.3409,1.1369;-3.2166,2.3417,-.1075;-3.5204,.9411,1.9797;-4.0543,2.1221,1.1588;-3.6387,-1.8922,-1.6066;-1.3393,-2.0849,-.9842;-3.574,-1.7125,-3.1207;.519,-.3226,-.875;2.7659,.5285,-.1524;2.6208,1.7748,.4653;3.9646,.194,-.7779;3.6672,2.6901,.448;5.018,1.1023,-.7857;4.8642,2.3476,-.1778;-1.6015,.1827,.2222;-4.1351,.8212,-1.3351;-2.4859,1.2219,-1.8241;-3.0056,-1.1588,1.7169;-4.4569,-.6476,.8527;-3.6354,3.1561,-.7069;-2.2021,2.6486,.1764;-2.518,1.1851,2.3547;-4.1514,.7668,2.8568;-4.063,3.0316,1.7684;-5.0952,1.9213,.8733;-3.7235,-2.9486,-1.3468;-4.5115,-1.3857,-1.2006;-4.4735,-2.1359,-3.5771;-3.5166,-.6549,-3.3878;-2.7061,-2.2255,-3.5406;4.053,-.7755,-1.2535;3.5476,3.6541,.926;5.9509,.8411,-1.2701;5.6789,3.0623,-.1864; Optimization fentrazamide CONF17 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fentrazamide/octanol/CONF17/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 1 2 3 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 19 19 20 21 21 22 22 23 23 24 20 16 18 9 15 16 7 16 18 8 18 19 8 10 11 25 12 26 27 13 28 29 14 30 31 14 32 33 34 35 17 36 37 38 39 40 20 21 22 23 41 24 42 24 43 44 1.7557 1.2225 1.2157 1.4861 1.4809 1.3369 1.3643 1.4587 1.3889 1.3655 1.3845 1.4215 1.2645 1.5339 1.5369 1.0869 1.5357 1.0954 1.0923 1.536 1.0945 1.0953 1.5342 1.0945 1.0972 1.5342 1.0977 1.0945 1.0949 1.0979 1.5261 1.0912 1.0877 1.0939 1.0923 1.0921 1.3985 1.3928 1.3903 1.3909 1.0835 1.3935 1.0827 1.3942 1.0832 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 15 7 7 16 8 8 18 5 6 4 4 4 10 10 11 9 9 9 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 11 14 14 32 12 12 12 13 13 34 4 4 4 17 17 36 2 2 4 15 15 15 38 38 39 3 3 5 6 6 20 1 1 19 19 19 23 20 20 24 21 21 24 22 22 23 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 16 16 16 18 18 18 19 19 8 7 10 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 17 36 37 36 37 37 4 5 5 38 39 40 39 40 40 5 6 6 20 21 21 19 22 22 23 41 41 24 42 42 24 43 43 23 44 44 118.8054 124.9735 115.9252 119.2266 110.9191 128.3499 111.0512 122.144 126.7992 108.6158 108.5898 111.9436 111.3242 107.1432 111.9002 107.4213 106.772 110.1576 109.8366 109.3332 109.1552 110.6432 107.6757 110.1024 109.2724 110.0811 110.6557 109.301 107.3876 111.5969 109.5051 109.0929 110.4662 109.3496 106.6977 111.4709 109.1422 109.5909 109.2356 110.5279 106.7482 111.2122 110.1784 109.2233 110.1392 109.1693 106.8073 112.363 108.2931 107.4126 110.7 110.4543 107.4298 126.8269 117.6645 115.5046 109.483 111.0284 111.0942 108.4141 108.1316 108.6035 129.8595 129.4277 100.7106 120.3023 119.5892 120.1085 120.2375 119.5519 120.2063 119.8292 118.8302 121.3403 119.3591 119.8439 120.7949 119.8249 119.8175 120.3561 120.6668 119.157 120.1762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D122 D123 D124 15 15 15 16 16 16 9 9 9 16 16 16 9 9 15 15 16 18 7 7 18 18 7 7 16 16 18 19 8 8 19 19 8 8 18 18 5 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 9 9 9 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 6 6 21 21 6 6 20 20 1 1 19 19 19 19 41 41 20 20 42 42 21 21 43 43 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 7 7 16 16 16 16 18 18 18 18 8 8 18 18 18 18 19 19 19 19 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 11 25 10 11 25 17 36 37 17 36 37 2 5 2 5 8 8 2 4 2 4 3 6 3 6 7 7 3 5 3 5 20 21 20 21 6 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 14 32 33 14 32 33 14 32 33 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 12 34 35 38 39 40 38 39 40 38 39 40 1 22 1 22 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 -57.7508 68.3318 -175.2711 128.7659 -105.1514 11.2457 108.5644 -128.8491 -13.1077 -77.3709 45.2157 160.957 167.8278 -12.925 -5.8236 173.4237 170.4265 3.2636 -48.3184 132.3619 116.3364 -62.9833 177.1755 -3.3353 11.4899 -169.0209 -0.5799 -179.7779 -178.1321 2.3755 1.0199 -178.4725 -108.6445 71.3467 72.2903 -107.7186 -1.5997 -177.6717 62.0626 -55.8832 56.5606 -63.7051 178.3491 -60.3181 179.4162 61.4704 177.2002 55.4709 -62.2322 -56.6933 -178.4226 63.8743 60.5762 -61.1531 -178.8562 -55.4708 -178.0982 65.4677 65.2049 -57.4224 -173.8566 -176.4786 60.8941 -55.5401 55.6577 -65.0906 178.338 176.5611 55.8128 -60.7586 -65.3782 173.8735 57.3022 55.2907 177.7099 -65.2639 177.3662 -60.2146 56.8116 -65.4981 56.9212 173.9474 -55.3852 -177.827 65.2012 65.3084 -57.1334 -174.1052 -177.5266 60.0315 -56.9402 179.991 -60.3404 60.6318 58.7735 178.4421 -60.5857 -60.0878 59.5808 -179.447 1.3142 -179.4444 -178.6769 0.5645 -179.9262 0.2579 0.065 -179.751 178.5829 -0.9027 -0.6637 179.8507 -0.5847 179.8528 179.2266 -0.3359 0.1413 -179.7931 179.6218 -0.3126 0.4845 -179.5817 -179.9554 -0.0216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00229 0.00361 0.00447 0.00465 0.00482 0.00508 0.00566 0.00727 0.01084 0.01203 0.01382 0.01610 0.01639 0.01710 0.01761 0.01783 0.02064 0.02261 0.02496 0.02619 0.02797 0.02822 0.02906 0.03415 0.03673 0.03809 0.03828 0.03858 0.03892 0.03923 0.04340 0.04453 0.04478 0.04547 0.04896 0.05015 0.05236 0.05334 0.05428 0.05501 0.05723 0.05828 0.06174 0.06561 0.06652 0.06947 0.07163 0.07561 0.07821 0.08123 0.08276 0.10149 0.10874 0.10901 0.11530 0.12174 0.12237 0.12249 0.12425 0.13638 0.14266 0.14900 0.15488 0.15776 0.16240 0.16949 0.17474 0.17702 0.18851 0.19134 0.20024 0.20211 0.20882 0.21925 0.22944 0.23415 0.23741 0.24135 0.24507 0.24595 0.24923 0.24992 0.25554 0.27234 0.27626 0.28384 0.28579 0.29412 0.30826 0.32074 0.32110 0.32273 0.32452 0.32572 0.32795 0.33001 0.33135 0.33170 0.33329 0.33389 0.33504 0.33561 0.33689 0.33900 0.34367 0.34431 0.35089 0.35604 0.35897 0.35986 0.36143 0.36226 0.37364 0.38515 0.40046 0.42117 0.44279 0.46555 0.47852 0.49454 0.50417 0.51575 0.59709 0.68650 0.78088 0.79582 Angle between quadratic step and forces= 72.80 degrees. 1 2 0.00047385 0.00000012 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.31774 2.31017 2.29734 2.80833 2.79845 2.52634 2.57808 2.75651 2.62466 2.58045 2.61635 2.68615 2.38949 2.89874 2.90430 2.05397 2.90207 2.07003 2.06410 2.90270 2.06833 2.06982 2.89918 2.06825 2.07349 2.89918 2.07442 2.06828 2.06915 2.07465 2.88389 2.06200 2.05549 2.06719 2.06412 2.06384 2.64285 2.63208 2.62732 2.62850 2.04755 2.63334 2.04592 2.63463 2.04696 2.04812 2.07354 2.18120 2.02328 2.08090 1.93590 2.24013 1.93821 2.13182 2.21306 1.89570 1.89525 1.95378 1.94297 1.87000 1.95303 1.87486 1.86352 1.92261 1.91701 1.90822 1.90512 1.93109 1.87930 1.92165 1.90716 1.92128 1.93131 1.90766 1.87427 1.94773 1.91122 1.90403 1.92800 1.90851 1.86223 1.94554 1.90489 1.91272 1.90652 1.92907 1.86311 1.94102 1.92298 1.90631 1.92229 1.90536 1.86414 1.96110 1.89007 1.87470 1.93208 1.92779 1.87500 2.21355 2.05363 2.01594 1.91084 1.93781 1.93896 1.89218 1.88725 1.89549 2.26648 2.25894 1.75773 2.09967 2.08722 2.09629 2.09854 2.08657 2.09800 2.09141 2.07398 2.11779 2.08321 2.09167 2.10827 2.09134 2.09121 2.10061 2.10603 2.07968 2.09747 -1.00794 1.19262 -3.05906 2.24739 -1.83524 0.19627 1.89481 -2.24884 -0.22877 -1.35038 0.78916 2.80923 2.92915 -0.22558 -0.10164 3.02681 2.97450 0.05696 -0.84332 2.31015 2.03045 -1.09927 3.09230 -0.05821 0.20054 -2.94997 -0.01012 -3.13772 -3.10899 0.04146 0.01780 -3.11493 -1.89620 1.24523 1.26170 -1.88004 -0.02792 -3.10096 1.08320 -0.97535 0.98717 -1.11186 3.11278 -1.05275 3.13140 1.07286 3.09273 0.96815 -1.08616 -0.98948 -3.11406 1.11482 1.05725 -1.06732 -3.12163 -0.96815 -3.10840 1.14263 1.13804 -1.00221 -3.03437 -3.08013 1.06280 -0.96936 0.97141 -1.13605 3.11259 3.08157 0.97412 -1.06044 -1.14106 3.03467 1.00011 0.96500 3.10162 -1.13907 3.09562 -1.05094 0.99155 -1.14316 0.99346 3.03595 -0.96665 -3.10367 1.13798 1.13985 -0.99717 -3.03871 -3.09842 1.04775 -0.99379 3.14144 -1.05314 1.05822 1.02579 3.11440 -1.05742 -1.04873 1.03988 -3.13194 0.02294 -3.13189 -3.11850 0.00985 -3.14030 0.00450 0.00113 -3.13725 3.11686 -0.01575 -0.01158 3.13899 -0.01020 3.13902 3.12809 -0.00586 0.00247 -3.13798 3.13499 -0.00546 0.00846 -3.13429 -3.14081 -0.00038 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.99158 -1.14314 0.99353 3.03600 -0.96663 -3.10367 1.13797 1.13983 -0.99721 -3.03875 -3.09845 1.04770 -0.99384 -3.14155 -1.05292 1.05846 1.02600 3.11463 -1.05718 -1.04853 1.04010 -3.13171 0.02275 -3.13202 -3.11862 0.00979 -3.14022 0.00450 0.00116 -3.13731 3.11697 -0.01557 -0.01154 3.13911 -0.01017 3.13918 3.12821 -0.00562 0.00247 -3.13795 3.13493 -0.00549 0.00841 -3.13437 -3.14099 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.002419 0.000474 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.617602e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 680 A 656 A 656 1041 680 92 92 2321.2061132171 44 44 44 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 -0.0530275818 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.495083 0.000000 3.522880 3.991719 0.000000 5.482266 2.289313 3.291717 0.000000 4.231686 2.297414 2.360367 2.365236 0.000000 3.013980 4.261923 2.352183 4.315346 2.135582 0.000000 4.479305 2.850325 3.452569 3.478752 1.364263 2.136439 0.000000 3.838183 3.975357 3.450381 4.448524 2.135751 1.365515 1.264464 0.000000 4.583977 3.647610 3.221091 1.486102 2.832901 4.298866 3.894673 4.612878 0.000000 4.943073 4.703511 3.414610 2.503047 3.961553 5.113262 5.175836 5.735318 1.533949 0.000000 5.222832 4.451847 4.649531 2.496324 3.834249 5.296046 4.547892 5.334144 1.536888 2.544344 0.000000 4.560726 6.044389 4.140097 3.847878 4.910307 5.625748 5.974852 6.326377 2.516937 1.535711 2.965928 0.000000 4.858107 5.851090 5.199296 3.843624 4.806982 5.788959 5.440565 5.964293 2.518771 2.967373 1.536042 2.531933 0.000000 5.179920 6.571497 5.320587 4.346848 5.549153 6.412555 6.420168 6.865964 2.948126 2.539002 2.537377 1.534182 1.534181 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8.911206 8.404300 9.872086 9.643135 3.712731 4.192316 4.989187 2.514049 2.471981 4.321479 3.811275 1.759367 0.000000 5.277277 7.570758 5.994374 5.381054 6.366890 6.971808 7.157817 7.468676 3.938488 3.487697 3.486360 2.170608 2.170111 1.094949 5.984477 6.416665 6.829980 6.263634 7.522572 6.924666 8.886952 7.849583 9.628545 9.162468 4.070110 3.810852 4.320644 4.322035 3.811881 2.515097 2.478744 2.477971 2.514279 0.000000 6.238124 6.827988 6.002707 4.568111 6.148412 7.247907 7.075809 7.654523 3.363720 2.816172 2.812757 2.160585 2.159890 1.097857 4.776409 5.797129 5.609883 6.293764 8.049199 7.728211 9.369662 8.806363 10.281019 10.023831 3.956344 2.647486 3.817563 3.816392 2.647145 2.480557 3.063467 3.062481 2.481475 1.760507 0.000000 7.535834 2.502343 5.220778 2.097141 3.986418 6.103854 4.778248 5.956498 3.303073 4.076556 3.612034 5.457043 5.122135 5.665567 1.091161 2.561586 2.167209 5.011699 7.458493 8.114449 8.325052 9.467759 9.650811 10.157023 4.095034 3.792217 4.376370 3.620027 3.266434 6.138685 5.996897 5.678213 5.626516 6.751433 5.525035 0.000000 7.119852 3.755950 5.069276 2.083307 4.442451 6.369822 5.468071 6.495177 2.550091 2.822322 2.773844 4.094495 4.063353 4.252094 1.087717 3.255484 2.161538 5.151885 7.597586 7.977066 8.632382 9.285519 9.857621 10.143341 3.598906 2.242834 3.360283 3.291016 2.182591 4.651751 4.848167 4.819117 4.607161 5.341222 3.946930 1.756356 0.000000 8.581832 4.014872 5.674173 3.433312 5.395600 7.266300 6.496863 7.501911 4.431492 4.346984 5.148057 5.802220 6.422921 6.382330 2.153871 4.067964 1.093908 5.959371 8.440157 9.053353 9.190486 10.284077 10.409887 10.901804 5.297024 3.726300 4.277671 5.579863 4.673061 6.078190 6.491403 7.073847 7.065708 7.446138 6.054177 2.489383 2.492311 0.000000 7.172027 3.929615 4.227056 2.773230 4.559296 6.141187 5.845727 6.649866 3.440867 3.000674 4.536174 4.453058 5.599773 5.354668 2.172171 3.544321 1.092288 4.765567 7.165072 7.643147 7.968717 8.803962 9.093832 9.463470 4.171487 2.602908 2.651468 5.154832 4.343438 4.660973 5.034310 6.112249 6.435802 6.362017 5.223616 3.077189 2.511454 1.773302 0.000000 7.577429 2.732317 4.391811 2.776381 4.099197 5.847620 5.189362 6.107570 4.030276 4.205254 5.096768 5.736397 6.415997 6.542493 2.172878 2.902271 1.092136 4.596550 7.000585 7.773454 7.614822 8.982891 8.850217 9.462157 4.602056 4.023583 3.857493 5.372996 4.985576 6.152627 6.150390 6.813487 7.209086 7.593712 6.510549 2.524056 3.072511 1.770021 1.773973 0.000000 4.878231 5.825940 4.125215 6.533194 4.322780 2.632886 4.042449 3.076988 6.777450 7.426792 7.881391 7.992311 8.411686 8.941139 7.780301 5.555553 7.907914 3.582942 2.137636 3.392580 1.083516 3.880026 2.162516 3.401350 5.921962 8.342735 6.860921 7.667749 8.767545 8.652558 7.272936 7.748614 9.305195 9.460207 9.771710 8.074959 8.586345 8.941504 7.865644 7.281432 0.000000 2.856287 8.698048 5.291120 8.018247 6.454372 4.589002 6.535680 5.516774 7.272683 7.410646 8.055770 6.967465 7.643823 7.758316 9.424358 7.776117 9.792556 5.313281 3.397625 2.145518 3.879396 1.082656 3.406343 2.158422 6.249834 8.494850 7.062704 8.169179 9.087507 7.383090 5.884969 6.702898 8.446345 7.682394 8.815033 10.081226 9.740225 10.869241 9.331686 9.676321 4.962625 0.000000 5.624886 8.251950 5.812828 8.683720 6.562410 4.576157 6.330461 5.202213 8.673314 9.094664 9.770638 9.361950 10.013811 10.375213 9.977160 7.860707 10.033402 5.569191 3.389867 3.869481 2.146254 3.403829 1.083206 2.154882 7.726567 10.086231 8.463517 9.650969 10.725849 9.877874 8.475317 9.218421 10.913042 10.691537 11.303897 10.390471 10.696957 11.083888 9.816123 9.460648 2.493158 4.302516 0.000000 4.866384 9.421163 6.252072 9.271147 7.374986 5.282435 7.290426 6.121339 8.856405 9.070711 9.827048 8.925017 9.686023 9.870668 10.648080 8.739935 10.817847 6.209428 3.860995 3.381503 3.393541 2.142000 2.153487 1.083818 7.839935 10.131998 8.528378 9.841852 10.843325 9.329299 7.900242 8.784652 10.543568 9.936172 10.886120 11.219781 11.165042 11.899154 10.422329 10.465272 4.302506 2.475889 2.486405 0.000000 C16H20ClN5O2 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 0 329.65649999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;6;7;8;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9688,2.0566,-.4144;1.907,-3.1547,-.4957;-.3709,-.4931,1.4176;2.5533,-1.015,-.0009;.3179,-1.499,-.6035;-1.7391,-.9485,-.4407;-.3298,-1.8969,-1.7364;-1.5433,-1.5524,-1.6497;2.3119,.4482,-.0962;2.6078,1.1654,1.2271;3.0877,1.0673,-1.2697;2.2902,2.6626,1.1001;2.7642,2.5645,-1.3851;3.0471,3.3031,-.0705;3.899,-1.4921,.3922;1.6804,-1.9608,-.3626;3.9178,-2.0813,1.7999;-.5673,-.9194,.2962;-3.0092,-.4512,-.0405;-3.238,.9268,.0273;-4.0266,-1.3453,.2841;-4.4775,1.411,.43;-5.2719,-.8642,.6748;-5.4913,.5105,.7512;1.2554,.5853,-.3115;3.6646,1.043,1.488;2.0147,.7122,2.0245;2.8242,.543,-2.1936;4.1648,.9404,-1.1171;2.5368,3.1693,2.0384;1.2109,2.7889,.9479;1.7049,2.6847,-1.6467;3.343,3.0029,-2.204;2.7731,4.359,-.1649;4.125,3.272,.1356;4.2276,-2.2316,-.3398;4.5771,-.6443,.3259;4.9304,-2.4178,2.041;3.616,-1.3372,2.5403;3.2472,-2.94,1.8756;-3.8255,-2.4085,.2283;-4.6474,2.479,.4828;-6.0637,-1.5596,.9249;-6.4573,.8916,1.0615; 0.3620023 0.1550356 0.1249635 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= 656 RedAO= T EigKep= 1.43D-06 NBF= 656 NBsUse= 655 1.00D-06 EigRej= 5.98D-07 NBFU= 655 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= 674 674 674 674 674 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1506.51633305959 -1506.51633305960 -0.000000000014 -1506.51633306 2 1.501045561572e+03 -8.172438177549e+03 2.843722878932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245784171 LenY= 4245321091 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13645 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.18D-14 1.00D-09 XBig12= 2.52D+02 5.83D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.18D-14 1.00D-09 XBig12= 4.70D+01 1.38D+00. 132 vectors produced by pass 2 Test12= 5.18D-14 1.00D-09 XBig12= 6.36D-01 8.61D-02. 132 vectors produced by pass 3 Test12= 5.18D-14 1.00D-09 XBig12= 4.26D-03 6.87D-03. 132 vectors produced by pass 4 Test12= 5.18D-14 1.00D-09 XBig12= 1.14D-05 2.46D-04. 114 vectors produced by pass 5 Test12= 5.18D-14 1.00D-09 XBig12= 2.12D-08 1.04D-05. 45 vectors produced by pass 6 Test12= 5.18D-14 1.00D-09 XBig12= 3.23D-11 3.22D-07. 3 vectors produced by pass 7 Test12= 5.18D-14 1.00D-09 XBig12= 4.30D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 822 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.017 1.591 334.495 -14.182 12.891 258.209 392.865 4.355 372.672 -17.092 19.778 296.351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT127945.400S 2022-11-15T03:42:58.000 -101.56989 -19.12577 -19.11830 -14.42436 -14.42093 -14.42085 -14.41983 -14.36652 -10.33857 -10.33128 -10.25920 -10.24928 -10.21507 -10.20676 -10.20109 -10.19895 -10.19623 -10.19237 -10.16435 -10.16183 -10.16080 -10.15922 -10.15765 -10.15760 -9.48462 -7.24926 -7.23942 -7.23903 -1.18271 -1.08172 -1.07292 -0.99603 -0.96343 -0.92982 -0.90259 -0.85622 -0.83055 -0.78930 -0.77182 -0.75732 -0.74805 -0.74225 -0.71599 -0.70196 -0.65424 -0.63686 -0.62839 -0.62544 -0.61148 -0.60174 -0.56282 -0.55677 -0.54928 -0.53307 -0.50915 -0.49960 -0.48621 -0.48039 -0.46868 -0.46591 -0.46022 -0.45182 -0.44872 -0.44188 -0.43799 -0.43066 -0.41864 -0.41401 -0.40424 -0.40138 -0.39513 -0.38937 -0.38391 -0.38280 -0.37824 -0.37555 -0.36911 -0.35899 -0.35207 -0.34941 -0.34377 -0.34248 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2.09618 2.10875 2.12741 2.13271 2.14430 2.16257 2.16993 2.18785 2.19446 2.21179 2.23694 2.23832 2.24933 2.27423 2.27952 2.28838 2.29160 2.30012 2.30532 2.31373 2.32679 2.33820 2.34112 2.35715 2.35989 2.36594 2.37715 2.37918 2.38958 2.39852 2.41120 2.42706 2.43270 2.43810 2.45699 2.46663 2.48579 2.48954 2.50356 2.52522 2.53641 2.55230 2.56036 2.56870 2.57044 2.58313 2.58807 2.59331 2.60021 2.60976 2.62363 2.64035 2.64909 2.66364 2.67575 2.67913 2.68582 2.69249 2.69538 2.69840 2.70351 2.71608 2.72181 2.72818 2.73403 2.74438 2.75208 2.75934 2.76875 2.77863 2.78902 2.79708 2.80627 2.81531 2.82290 2.82540 2.83875 2.84303 2.84754 2.85610 2.86260 2.86816 2.87449 2.89172 2.89682 2.91567 2.92092 2.92828 2.93228 2.94348 2.95107 2.96770 2.97508 2.97813 2.98760 2.99570 3.01534 3.03481 3.06003 3.06863 3.09304 3.12352 3.12786 3.14745 3.16016 3.16881 3.18345 3.20471 3.21941 3.32083 3.33780 3.35343 3.36231 3.37739 3.38093 3.38507 3.39611 3.43714 3.46697 3.50160 3.51789 3.52310 3.54292 3.56082 3.58718 3.62964 3.65450 3.74800 3.77155 3.78674 3.79190 3.81263 3.82585 3.82833 3.83698 3.84059 3.85475 3.87118 3.91274 3.91942 3.97015 3.98566 4.01075 4.02951 4.04039 4.05315 4.08038 4.09209 4.11778 4.13444 4.14649 4.17029 4.17810 4.21729 4.25014 4.30605 4.31296 4.37235 4.74207 4.78988 4.82857 4.83860 4.87105 5.06593 5.09341 5.12842 5.13703 5.25325 5.33637 5.73293 5.79012 5.83789 9.86062 23.54751 23.81613 23.86752 23.87310 23.89434 23.90423 23.92216 23.94723 23.95091 23.95570 23.96164 23.97593 24.02818 24.03165 24.07364 24.16904 25.95851 26.32276 26.79104 35.36315 35.47124 35.51065 35.58139 35.63664 50.02774 50.04158 215.86712 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 Cl O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.406468 -0.384945 -0.330740 0.433612 0.032604 0.491463 0.189692 -0.290859 -0.995894 -0.092761 -0.077596 -0.443724 -0.398209 -0.432278 -0.145588 0.489173 -0.479741 -0.031884 -1.453791 0.571156 0.219315 -0.439660 -0.189251 -0.090993 0.206613 0.178796 0.187245 0.168465 0.170683 0.159868 0.160294 0.152760 0.159550 0.155488 0.150001 0.192028 0.204504 0.162228 0.158126 0.166373 0.174197 0.185793 0.174930 0.176492 -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 Cl O O N N N N N C C C C C C C C C C C C C C C C 0.406468 -0.384945 -0.330740 0.433612 0.032604 0.491463 0.189692 -0.290859 -0.789281 0.273280 0.261551 -0.123562 -0.085899 -0.126789 0.250944 0.489173 0.006986 -0.031884 -1.453791 0.571156 0.393511 -0.253867 -0.014322 0.085499 0.00000 -5.28291148e-01 1.95484890e+00 6.63606120e-01 3.71016651e+02 1.59061726e+00 3.34495418e+02 -1.41819497e+01 1.28914074e+01 2.58208559e+02 -7.7650 -0.0018 -0.0014 0.0009 5.8656 8.2734 24.6755 30.0061 42.0357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3988 29.7871 42.0123 54.2441 64.8449 70.8974 78.1257 91.9797 116.4878 130.3816 154.0607 181.2827 200.9927 206.8548 237.5018 246.8016 260.8361 291.2151 296.0307 304.0146 323.7140 360.1852 385.8798 395.9967 433.5188 446.1860 461.9296 470.6681 496.0242 510.6752 521.5645 542.7696 550.6375 629.1625 675.7833 696.4287 725.8958 727.9114 740.0016 759.2645 760.6084 777.6928 795.9887 804.5307 805.6861 823.4178 863.7284 874.6805 882.5126 910.5536 924.2095 937.7980 972.3996 979.5154 997.0674 1013.0803 1023.0348 1041.8723 1051.4720 1057.6459 1071.4218 1092.5239 1104.9906 1107.2172 1109.2904 1115.3775 1138.4396 1153.5065 1168.8436 1187.9269 1203.4166 1212.0012 1219.1026 1268.1363 1285.2307 1287.1975 1293.6041 1308.3786 1320.7178 1325.4965 1331.8026 1360.6298 1363.4907 1374.7032 1376.1186 1381.4351 1392.1108 1400.7626 1405.8799 1417.2137 1457.6555 1473.0826 1476.8337 1477.3758 1478.0616 1479.4457 1482.9300 1483.7682 1486.4609 1497.3988 1507.5320 1514.9525 1614.6576 1626.6951 1710.0798 1760.9677 2999.7604 3004.0235 3009.0045 3022.1680 3028.7540 3034.2908 3050.1997 3053.4514 3057.9368 3064.8242 3075.6867 3085.4747 3100.9609 3108.0978 3142.4533 3143.6458 3183.0372 3193.2389 3201.9777 3206.9647 6.1238 5.9649 4.3561 7.9064 6.3554 3.7923 4.4288 3.4616 4.8726 3.7434 5.4247 5.0622 7.8920 1.2030 2.9518 2.2736 6.5653 5.4947 4.0952 4.4919 3.3212 2.8248 4.0282 3.0811 6.4539 3.3614 4.0891 4.0912 6.0392 1.9492 4.9646 2.7543 4.5741 7.5353 6.6900 10.6733 4.5061 4.2785 5.1713 8.9150 2.1640 1.9879 2.3925 2.3672 1.4331 2.7713 1.9925 2.2662 1.5172 1.9360 1.9960 1.4915 1.8582 2.3020 3.5461 1.3313 2.5043 1.9516 3.8691 4.4477 1.4800 2.0848 1.7585 1.6906 1.9199 3.6203 3.0844 1.8044 2.5448 1.1032 8.3556 1.5357 2.8360 1.4020 1.5793 1.3272 1.3812 3.4778 8.0889 1.8257 1.2708 1.3253 1.3113 1.3848 1.4203 1.4197 1.5474 2.4948 1.6152 1.4261 1.5508 2.2942 1.1235 1.7127 1.4596 1.3101 1.1011 1.0815 1.0647 1.1037 1.1341 3.0960 6.3008 6.2310 10.2044 12.8407 1.0699 1.0641 1.0640 1.0608 1.0649 1.0358 1.0955 1.0954 1.0975 1.1042 1.0699 1.0996 1.1007 1.1002 1.0936 1.0895 1.0881 1.0911 1.0946 1.0984 0.0021 0.0031 0.0045 0.0137 0.0157 0.0112 0.0159 0.0173 0.0390 0.0375 0.0759 0.0980 0.1878 0.0303 0.0981 0.0816 0.2632 0.2746 0.2114 0.2446 0.2051 0.2159 0.3534 0.2847 0.7146 0.3943 0.5141 0.5340 0.8755 0.2995 0.7957 0.4781 0.8171 1.7574 1.8001 3.0500 1.3989 1.3357 1.6685 3.0280 0.7376 0.7084 0.8931 0.9028 0.5481 1.1071 0.8758 1.0215 0.6962 0.9457 1.0045 0.7729 1.0352 1.3013 2.0771 0.8050 1.5442 1.2481 2.5203 2.9313 1.0010 1.4661 1.2650 1.2211 1.3919 2.6536 2.3553 1.4145 2.0484 0.9172 7.1295 1.3291 2.4834 1.3284 1.5370 1.2956 1.3618 3.5077 8.3130 1.8899 1.3280 1.4456 1.4363 1.5419 1.5846 1.5962 1.7668 2.8841 1.8810 1.6876 1.9414 2.9332 1.4438 2.2025 1.8788 1.6894 1.4267 1.4028 1.3860 1.4581 1.5186 4.1865 9.6784 9.7145 17.5822 23.4608 5.6722 5.6575 5.6759 5.7085 5.7554 5.6186 6.0048 6.0174 6.0467 6.1108 5.9631 6.1676 6.2360 6.2618 6.3630 6.3436 6.4951 6.5548 6.6124 6.6557 1.0050 2.6315 2.0214 0.3280 1.1554 2.2800 3.0653 0.4539 1.8741 2.0865 0.1797 2.0777 5.3116 0.9202 1.2725 1.0709 5.4999 1.4496 2.9175 1.3340 0.6595 4.1601 5.2480 17.3370 9.2486 4.4563 5.7181 5.7691 7.9940 5.3422 3.0948 10.9112 3.8843 9.4393 12.0033 12.0058 30.9103 25.7784 14.1125 48.2217 56.4411 54.5364 24.8019 13.8149 0.3122 12.1176 14.4186 33.6470 10.3227 16.7112 23.5954 1.2627 2.6257 21.6478 7.6732 0.0755 29.4630 10.7308 46.2469 48.5108 2.9790 0.5262 25.2005 46.6157 42.4165 144.0815 47.8513 65.0704 6.9838 1.0527 79.0009 6.2527 29.0115 32.5765 4.2861 5.5883 8.2236 165.5854 6.1767 252.4185 4.3171 8.9216 28.0601 3.7359 0.6099 2.6405 115.2652 77.3935 11.7200 18.5510 74.8864 34.2900 3.8148 30.4929 36.6623 29.2087 7.8598 13.1527 4.0760 8.9203 62.2508 106.7217 7.5531 10.2322 1177.2969 816.5070 23.9404 51.9557 56.0459 23.1510 38.0915 30.3727 96.2418 99.3273 91.0922 69.5667 21.6215 33.0190 44.0438 23.0727 20.5133 46.6470 1.9617 5.3738 0.4347 3.1411 -0.05 0.05 0.23 -0.04 0.00 0.06 -0.02 0.01 -0.01 -0.00 0.00 0.02 0.00 0.03 -0.01 0.00 0.05 -0.04 0.02 0.05 -0.02 0.02 0.05 -0.04 0.03 0.00 -0.04 0.02 0.05 -0.06 0.08 -0.07 -0.05 0.08 0.06 -0.14 0.13 -0.06 -0.12 0.13 -0.02 -0.14 -0.03 -0.02 0.08 -0.01 0.01 0.03 -0.08 0.03 0.10 -0.01 0.03 -0.02 -0.01 -0.00 -0.03 -0.04 -0.01 0.09 -0.01 -0.05 -0.16 -0.06 -0.07 0.09 -0.03 -0.11 -0.15 -0.06 -0.12 -0.03 0.04 0.02 -0.07 0.01 0.03 -0.03 -0.01 0.10 -0.06 0.08 -0.10 -0.03 0.07 -0.10 -0.02 0.07 0.09 -0.15 0.09 0.09 -0.17 0.14 -0.03 -0.15 0.17 -0.12 -0.12 0.17 -0.01 -0.19 0.13 -0.05 -0.12 -0.02 -0.05 0.12 -0.00 -0.04 0.07 -0.10 0.02 0.14 -0.09 0.07 0.06 -0.11 0.05 0.11 0.01 -0.04 -0.25 -0.08 -0.08 0.19 -0.03 -0.14 -0.25 -0.07 -0.16 -0.02 0.14 -0.01 0.15 0.03 -0.04 0.07 -0.02 -0.12 0.07 0.00 -0.01 -0.01 0.00 -0.07 0.06 0.01 -0.02 0.02 0.02 -0.01 0.03 0.03 0.01 0.01 -0.05 -0.02 -0.01 -0.02 -0.00 -0.02 -0.13 0.01 -0.05 -0.09 -0.02 -0.02 -0.21 -0.01 -0.04 -0.18 0.01 -0.06 0.04 0.03 -0.06 0.01 -0.04 0.05 0.13 0.07 -0.05 -0.01 -0.08 0.05 0.02 0.02 -0.02 0.07 0.03 0.03 -0.05 0.05 -0.12 0.07 0.06 -0.02 -0.05 0.09 -0.18 0.01 0.10 -0.13 -0.06 -0.06 0.04 0.00 0.05 -0.07 0.04 -0.02 0.01 -0.15 -0.02 -0.03 -0.12 0.06 -0.09 -0.06 0.00 -0.03 -0.11 -0.07 0.04 -0.23 -0.07 0.01 -0.28 0.01 -0.07 -0.24 -0.00 -0.06 -0.17 0.07 -0.12 0.02 0.02 -0.06 0.01 0.05 -0.12 0.15 0.10 -0.10 0.15 0.08 -0.05 0.15 0.05 0.01 -0.09 0.04 -0.16 0.12 0.07 0.01 -0.10 0.12 -0.26 0.01 0.13 -0.17 -0.07 0.02 0.01 -0.04 0.00 0.07 -0.00 0.12 0.02 0.02 -0.00 -0.02 -0.01 0.02 0.06 -0.02 0.01 0.05 -0.02 -0.04 0.08 -0.02 -0.05 0.08 0.03 0.00 0.02 0.15 -0.03 0.02 -0.05 0.01 -0.03 0.18 -0.02 0.08 -0.02 0.03 0.04 0.11 -0.02 0.03 0.05 -0.02 -0.13 -0.01 0.01 0.05 0.17 -0.03 -0.13 -0.01 0.06 0.04 -0.03 0.00 0.01 -0.07 -0.00 -0.03 -0.03 -0.01 -0.02 -0.10 -0.02 -0.10 -0.06 -0.03 -0.09 -0.10 -0.04 -0.14 0.02 0.02 0.11 0.16 -0.07 -0.06 0.19 -0.03 0.05 -0.14 0.04 -0.02 -0.04 -0.01 -0.12 0.27 -0.05 0.07 0.17 0.01 0.17 -0.04 0.06 0.14 -0.08 0.03 0.00 0.13 -0.00 0.08 0.12 -0.06 -0.06 -0.02 -0.02 -0.16 0.06 -0.03 -0.18 0.19 -0.04 -0.23 0.25 -0.03 -0.10 0.17 -0.02 -0.08 -0.00 -0.01 0.01 -0.13 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Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20ClN5O2)] 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 0 329.65649999999977 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fentraza #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 fentrazamide CONF17 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 680 A 656 A 656 1041 680 92 92 2321.2061132170 44 44 44 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 -0.0530275818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.495083 0.000000 3.522880 3.991719 0.000000 5.482266 2.289313 3.291717 0.000000 4.231686 2.297414 2.360367 2.365236 0.000000 3.013980 4.261923 2.352183 4.315346 2.135582 0.000000 4.479305 2.850325 3.452569 3.478752 1.364263 2.136439 0.000000 3.838183 3.975357 3.450381 4.448524 2.135751 1.365515 1.264464 0.000000 4.583977 3.647610 3.221091 1.486102 2.832901 4.298866 3.894673 4.612878 0.000000 4.943073 4.703511 3.414610 2.503047 3.961553 5.113262 5.175836 5.735318 1.533949 0.000000 5.222832 4.451847 4.649531 2.496324 3.834249 5.296046 4.547892 5.334144 1.536888 2.544344 0.000000 4.560726 6.044389 4.140097 3.847878 4.910307 5.625748 5.974852 6.326377 2.516937 1.535711 2.965928 0.000000 4.858107 5.851090 5.199296 3.843624 4.806982 5.788959 5.440565 5.964293 2.518771 2.967373 1.536042 2.531933 0.000000 5.179920 6.571497 5.320587 4.346848 5.549153 6.412555 6.420168 6.865964 2.948126 2.539002 2.537377 1.534182 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4.302506 2.475889 2.486405 0.000000 C16H20ClN5O2 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 0 329.65649999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;6;7;8;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9688,2.0566,-.4144;1.907,-3.1547,-.4957;-.3709,-.4931,1.4176;2.5533,-1.015,-.0009;.3179,-1.499,-.6035;-1.7391,-.9485,-.4407;-.3298,-1.8969,-1.7364;-1.5433,-1.5524,-1.6497;2.3119,.4482,-.0962;2.6078,1.1654,1.2271;3.0877,1.0673,-1.2697;2.2902,2.6626,1.1001;2.7642,2.5645,-1.3851;3.0471,3.3031,-.0705;3.899,-1.4921,.3922;1.6804,-1.9608,-.3626;3.9178,-2.0813,1.7999;-.5673,-.9194,.2962;-3.0092,-.4512,-.0405;-3.238,.9268,.0273;-4.0266,-1.3453,.2841;-4.4775,1.411,.43;-5.2719,-.8642,.6748;-5.4913,.5105,.7512;1.2554,.5853,-.3115;3.6646,1.043,1.488;2.0147,.7122,2.0245;2.8242,.543,-2.1936;4.1648,.9404,-1.1171;2.5368,3.1693,2.0384;1.2109,2.7889,.9479;1.7049,2.6847,-1.6467;3.343,3.0029,-2.204;2.7731,4.359,-.1649;4.125,3.272,.1356;4.2276,-2.2316,-.3398;4.5771,-.6443,.3259;4.9304,-2.4178,2.041;3.616,-1.3372,2.5403;3.2472,-2.94,1.8756;-3.8255,-2.4085,.2283;-4.6474,2.479,.4828;-6.0637,-1.5596,.9249;-6.4573,.8916,1.0615; 0.3620023 0.1550356 0.1249635 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= 656 RedAO= T EigKep= 1.43D-06 NBF= 656 NBsUse= 655 1.00D-06 EigRej= 5.98D-07 NBFU= 655 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= 674 674 674 674 674 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1506.51633305951 -1506.51633306 1 1.501045561404e+03 -8.172438177276e+03 2.843722878827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245784171 LenY= 4245321091 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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1.24978 1.25997 1.26807 1.28270 1.29006 1.29988 1.30680 1.31764 1.32238 1.32790 1.33843 1.35299 1.35977 1.37031 1.38472 1.39054 1.40828 1.41497 1.42546 1.44780 1.45433 1.46956 1.47246 1.48792 1.49673 1.50620 1.50667 1.51739 1.53281 1.55102 1.55568 1.55854 1.56266 1.57123 1.57558 1.58155 1.58187 1.59209 1.59262 1.59987 1.60345 1.61524 1.62232 1.62641 1.63337 1.63509 1.64426 1.64702 1.65215 1.65538 1.67050 1.67665 1.68103 1.68297 1.68578 1.70806 1.71455 1.71951 1.72715 1.73742 1.74097 1.74668 1.75244 1.76666 1.77377 1.78823 1.79195 1.80220 1.80486 1.81266 1.82234 1.82497 1.82917 1.83761 1.84339 1.85461 1.85806 1.86006 1.86987 1.88086 1.88628 1.89195 1.89737 1.90347 1.91238 1.92232 1.92876 1.95120 1.96469 1.97008 1.97578 1.98047 2.00797 2.02373 2.02875 2.03575 2.03990 2.04972 2.06967 2.07919 2.09618 2.10875 2.12741 2.13271 2.14430 2.16257 2.16993 2.18785 2.19446 2.21179 2.23694 2.23832 2.24933 2.27423 2.27952 2.28838 2.29160 2.30012 2.30532 2.31373 2.32679 2.33820 2.34112 2.35715 2.35989 2.36594 2.37715 2.37918 2.38958 2.39852 2.41120 2.42706 2.43270 2.43810 2.45699 2.46663 2.48579 2.48954 2.50356 2.52522 2.53641 2.55230 2.56036 2.56870 2.57044 2.58313 2.58807 2.59331 2.60021 2.60976 2.62363 2.64035 2.64909 2.66364 2.67575 2.67913 2.68582 2.69249 2.69538 2.69840 2.70351 2.71608 2.72181 2.72818 2.73403 2.74438 2.75208 2.75934 2.76875 2.77863 2.78902 2.79708 2.80627 2.81531 2.82290 2.82540 2.83875 2.84303 2.84754 2.85610 2.86260 2.86816 2.87449 2.89172 2.89682 2.91567 2.92092 2.92828 2.93228 2.94348 2.95107 2.96770 2.97508 2.97813 2.98760 2.99570 3.01534 3.03481 3.06003 3.06863 3.09304 3.12352 3.12786 3.14745 3.16016 3.16881 3.18345 3.20471 3.21941 3.32083 3.33780 3.35343 3.36231 3.37739 3.38093 3.38507 3.39611 3.43714 3.46697 3.50160 3.51789 3.52310 3.54292 3.56082 3.58718 3.62964 3.65450 3.74800 3.77155 3.78674 3.79190 3.81263 3.82585 3.82833 3.83698 3.84059 3.85475 3.87118 3.91274 3.91942 3.97015 3.98566 4.01075 4.02951 4.04039 4.05315 4.08038 4.09209 4.11778 4.13444 4.14649 4.17029 4.17810 4.21729 4.25014 4.30605 4.31296 4.37235 4.74207 4.78988 4.82857 4.83860 4.87105 5.06593 5.09341 5.12842 5.13703 5.25325 5.33637 5.73293 5.79012 5.83789 9.86062 23.54751 23.81613 23.86752 23.87310 23.89434 23.90423 23.92216 23.94723 23.95091 23.95570 23.96164 23.97593 24.02818 24.03165 24.07364 24.16904 25.95851 26.32276 26.79104 35.36315 35.47124 35.51065 35.58139 35.63664 50.02774 50.04158 215.86712 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 Cl O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.406468 -0.384945 -0.330740 0.433612 0.032604 0.491463 0.189692 -0.290859 -0.995894 -0.092761 -0.077596 -0.443724 -0.398209 -0.432279 -0.145588 0.489173 -0.479741 -0.031884 -1.453791 0.571156 0.219315 -0.439660 -0.189251 -0.090993 0.206613 0.178796 0.187245 0.168465 0.170683 0.159868 0.160294 0.152760 0.159550 0.155488 0.150001 0.192028 0.204504 0.162228 0.158126 0.166373 0.174197 0.185793 0.174930 0.176492 -0.00000 -1.3428 4.9687 1.6867 5.4163 -100.7294 -161.3335 -161.3174 8.6834 -4.8889 -7.8165 40.3974 -20.2068 -20.1906 8.6834 -4.8889 -7.8165 -110.5986 62.6453 2.4774 -46.3583 3.4566 55.5946 23.5269 14.6149 27.2496 -6.3219 -6606.2416 -3217.8420 -1059.9284 -90.4762 -226.9622 100.8387 -69.4481 4.3397 -21.2488 -1744.5241 -1553.1627 -703.6567 -28.9025 -4.1725 -16.5996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction fentrazamide CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1506.5163331 RMSD=1.553e-09 Dipole=-0.0386156,2.0932654,0.3970482 Quadrupole=29.5600188,-18.6664555,-10.8935632,8.8797408,-3.4626955,1.9808531 PG=C01 [X(C16H20Cl1N5O2)] 0 1.1236671764 2.1864948173 1.2847049189 0 -1.2370711947 -3.2077210973 -1.456728019 0 0.1603631035 0.5253748108 -1.668837176 0 -2.4473819228 -1.3394621001 -0.9222094885 0 -0.1355878273 -1.4673588169 -0.4388943801 0 1.6933218312 -0.4042918528 -0.1461676633 0 0.6509418272 -2.1823292423 0.4163261391 0 1.7252146229 -1.5431156521 0.6066225449 0 -2.5944765102 -0.0971313034 -0.1200391963 0 -3.1356712007 1.0667967381 -0.9599078704 0 -3.4445484901 -0.340863978 1.136939818 0 -3.216586217 2.3416790948 -0.1075372855 0 -3.5203686992 0.9410761101 1.9797360664 0 -4.0543217575 2.1220569486 1.1588277189 0 -3.6386650986 -1.8921736941 -1.606567393 0 -1.3393428218 -2.0848809753 -0.9842292608 0 -3.5739987234 -1.7125143755 -3.120662381 0 0.519002511 -0.3226333905 -0.8749934097 0 2.765912645 0.5284639257 -0.15238069 0 2.6208145469 1.774784017 0.4653001801 0 3.9645950532 0.1939967858 -0.7779123816 0 3.6672010104 2.6900743213 0.448046157 0 5.0179533151 1.1023425292 -0.7856537162 0 4.8642173048 2.3476004062 -0.1778235353 0 -1.6015312129 0.1826720822 0.2222384321 0 -4.1351031834 0.8212423162 -1.3351031619 0 -2.4858793378 1.2219401925 -1.8240657411 0 -3.0056413902 -1.1587901541 1.7168662482 0 -4.4568541835 -0.6476369681 0.8526670894 0 -3.6353528416 3.1560554073 -0.7069471373 0 -2.2021180108 2.6485975015 0.1763535209 0 -2.5179521899 1.1851419392 2.3547306873 0 -4.1514443955 0.7668433807 2.8568279031 0 -4.0629982001 3.0315952802 1.7683998285 0 -5.0952263559 1.9212987038 0.8733396379 0 -3.7235278277 -2.9485564445 -1.346786544 0 -4.5114842526 -1.3856915586 -1.2006221107 0 -4.4735102543 -2.135861111 -3.5770516518 0 -3.5166056559 -0.6549464371 -3.3877734406 0 -2.7061375544 -2.225536141 -3.5406456721 0 4.0529903293 -0.7755340316 -1.2535210496 0 3.5476474218 3.6541482149 0.9259710269 0 5.950898673 0.841099305 -1.2701122286 0 5.6789403138 3.0623132776 -0.1863895055 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20ClN5O2)] 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 0 329.65649999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;6;7;8;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1237,2.1865,1.2847;-1.2371,-3.2077,-1.4567;.1604,.5254,-1.6688;-2.4474,-1.3395,-.9222;-.1356,-1.4674,-.4389;1.6933,-.4043,-.1462;.6509,-2.1823,.4163;1.7252,-1.5431,.6066;-2.5945,-.0971,-.12;-3.1357,1.0668,-.9599;-3.4445,-.3409,1.1369;-3.2166,2.3417,-.1075;-3.5204,.9411,1.9797;-4.0543,2.1221,1.1588;-3.6387,-1.8922,-1.6066;-1.3393,-2.0849,-.9842;-3.574,-1.7125,-3.1207;.519,-.3226,-.875;2.7659,.5285,-.1524;2.6208,1.7748,.4653;3.9646,.194,-.7779;3.6672,2.6901,.448;5.018,1.1023,-.7857;4.8642,2.3476,-.1778;-1.6015,.1827,.2222;-4.1351,.8212,-1.3351;-2.4859,1.2219,-1.8241;-3.0056,-1.1588,1.7169;-4.4569,-.6476,.8527;-3.6354,3.1561,-.7069;-2.2021,2.6486,.1764;-2.518,1.1851,2.3547;-4.1514,.7668,2.8568;-4.063,3.0316,1.7684;-5.0952,1.9213,.8733;-3.7235,-2.9486,-1.3468;-4.5115,-1.3857,-1.2006;-4.4735,-2.1359,-3.5771;-3.5166,-.6549,-3.3878;-2.7061,-2.2255,-3.5406;4.053,-.7755,-1.2535;3.5476,3.6541,.926;5.9509,.8411,-1.2701;5.6789,3.0623,-.1864; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fentraza #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 fentrazamide CONF17 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 680 A 656 A 656 1041 680 92 92 2321.2061132170 44 44 44 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 -0.0530275818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.495083 0.000000 3.522880 3.991719 0.000000 5.482266 2.289313 3.291717 0.000000 4.231686 2.297414 2.360367 2.365236 0.000000 3.013980 4.261923 2.352183 4.315346 2.135582 0.000000 4.479305 2.850325 3.452569 3.478752 1.364263 2.136439 0.000000 3.838183 3.975357 3.450381 4.448524 2.135751 1.365515 1.264464 0.000000 4.583977 3.647610 3.221091 1.486102 2.832901 4.298866 3.894673 4.612878 0.000000 4.943073 4.703511 3.414610 2.503047 3.961553 5.113262 5.175836 5.735318 1.533949 0.000000 5.222832 4.451847 4.649531 2.496324 3.834249 5.296046 4.547892 5.334144 1.536888 2.544344 0.000000 4.560726 6.044389 4.140097 3.847878 4.910307 5.625748 5.974852 6.326377 2.516937 1.535711 2.965928 0.000000 4.858107 5.851090 5.199296 3.843624 4.806982 5.788959 5.440565 5.964293 2.518771 2.967373 1.536042 2.531933 0.000000 5.179920 6.571497 5.320587 4.346848 5.549153 6.412555 6.420168 6.865964 2.948126 2.539002 2.537377 1.534182 1.534181 0.000000 6.904694 2.742402 4.503447 1.480875 3.716918 5.725089 4.751528 5.813025 2.553874 3.070289 3.157701 4.511181 4.571966 4.892262 0.000000 5.427627 1.222491 3.087271 1.336879 1.458681 3.567041 2.435628 3.495115 2.504662 3.627735 3.460180 4.887440 4.764282 5.446295 2.389838 0.000000 7.528453 3.235050 4.589270 2.498325 4.367454 6.189001 5.530021 6.480973 3.545796 3.547613 4.474970 5.063907 5.749651 5.766167 1.526087 3.113951 0.000000 3.365359 3.427235 1.215701 3.136177 1.388909 1.384515 2.267903 2.267093 3.211629 3.910801 4.444991 4.652115 5.105190 5.570299 4.503871 2.563376 4.871084 0.000000 2.740666 5.628879 3.014720 5.591084 3.533285 1.421451 3.484957 2.439381 5.396868 5.980852 6.402180 6.251404 6.650827 7.125616 6.999483 4.937071 7.350317 2.509012 0.000000 1.755671 6.588083 3.488465 6.108218 4.350496 2.445916 4.420582 3.439554 5.571889 5.972403 6.458769 5.892772 6.379868 6.720046 7.544554 5.716729 7.962166 3.257785 1.398534 0.000000 4.036745 6.252184 3.921191 6.594374 4.436951 2.432228 4.248933 3.154254 6.598407 7.156024 7.671254 7.525377 8.011706 8.471801 7.927695 5.776470 8.121186 3.485461 1.392838 2.418721 0.000000 2.724547 7.903420 4.633037 7.450026 5.703693 3.718117 5.730545 4.660081 6.877488 7.134174 7.761323 6.914953 7.554219 7.774945 8.865332 7.065203 9.195295 4.553899 2.417725 1.390316 2.796752 0.000000 4.541722 7.625767 4.970824 7.855717 5.769107 3.705680 5.595053 4.447360 7.735042 8.155564 8.797338 8.354845 8.976432 9.334185 9.196634 7.114284 9.337951 4.720074 2.408746 2.786277 1.390941 2.422280 0.000000 4.019535 8.350025 5.260216 8.222410 6.294452 4.198630 6.214899 5.060273 7.849342 8.139431 8.831310 8.081111 8.771240 9.020967 9.608122 7.666899 9.815718 5.147532 2.777191 2.403036 2.409862 1.393503 1.394188 0.000000 3.545539 3.800859 2.607275 2.083775 2.304059 3.366943 3.271779 3.767404 1.086915 2.129021 2.123083 2.716333 2.710334 3.264138 3.435030 2.581880 4.319415 2.440474 4.397099 4.519082 5.655280 5.839315 6.758640 6.830290 0.000000 6.031747 4.964467 4.318558 2.772639 4.694359 6.073388 5.915672 6.610886 2.166407 1.095414 2.817508 2.159240 3.373487 2.813954 2.771781 4.047832 3.150077 4.814650 7.007751 7.056424 8.143034 8.218765 9.173841 9.200915 3.041722 0.000000 4.860416 4.616964 2.740784 2.715807 3.830783 4.788078 5.142767 5.593487 2.157649 1.092276 3.482665 2.175826 3.951957 3.488248 3.327751 3.599297 3.387653 3.509382 5.554886 5.623625 6.615113 6.721481 7.576286 7.615848 2.459575 1.766234 0.000000 5.331874 4.171050 4.931834 2.703519 3.602739 5.110814 4.013681 4.874561 2.161110 3.483571 1.094512 3.953003 2.177954 3.489283 3.461760 3.306072 4.902175 4.454213 6.296963 6.467556 7.525832 7.807079 8.703643 8.821525 2.450502 3.809295 4.298398 0.000000 6.273849 4.717450 5.390050 2.768896 4.584039 6.235507 5.351192 6.251431 2.172019 2.823161 1.095301 3.375836 2.161319 2.815488 2.875089 3.893422 4.207225 5.277271 7.386589 7.490766 8.619045 8.792287 9.773357 9.844579 3.039691 2.654707 3.813785 1.764692 0.000000 5.249285 6.841899 4.717327 4.654814 5.804840 6.433142 6.937753 7.248680 3.465705 2.163024 3.957875 1.094471 3.483909 2.173891 5.127762 5.728522 5.434405 5.421087 6.941756 6.513195 8.157085 7.407998 8.894023 8.554313 3.720326 2.468944 2.511980 4.988918 4.192295 0.000000 3.535934 6.155870 3.673434 4.143865 4.646523 4.959698 5.615638 5.760168 2.789412 2.159793 3.376868 1.097241 2.811690 2.161749 5.085379 4.949460 5.636636 4.163897 5.411503 4.909961 6.705523 5.875750 7.446193 7.081605 2.538424 3.059438 2.473368 4.185096 4.050481 1.758379 0.000000 3.925437 5.955260 4.878295 4.137263 4.529433 5.149332 5.013897 5.338889 2.788291 3.373783 2.161085 2.808635 1.097738 2.160654 5.139820 4.819836 6.284232 4.682691 5.885241 5.506773 7.267685 6.645027 8.164480 7.890600 2.528299 4.045056 4.179082 2.477646 3.061799 3.808800 2.643252 0.000000 5.684521 6.549618 6.255528 4.649890 5.655135 6.674641 6.141383 6.703317 3.468766 3.960964 2.164424 3.484470 1.094488 2.174682 5.220652 5.549231 6.497003 6.076720 7.547317 7.252506 8.911206 8.404300 9.872086 9.643135 3.712731 4.192316 4.989187 2.514049 2.471981 4.321479 3.811275 1.759367 0.000000 5.277277 7.570758 5.994374 5.381054 6.366890 6.971808 7.157817 7.468676 3.938488 3.487697 3.486360 2.170608 2.170111 1.094949 5.984477 6.416665 6.829980 6.263634 7.522572 6.924666 8.886952 7.849583 9.628545 9.162468 4.070110 3.810852 4.320644 4.322035 3.811881 2.515097 2.478744 2.477971 2.514279 0.000000 6.238124 6.827988 6.002707 4.568111 6.148412 7.247907 7.075809 7.654523 3.363720 2.816172 2.812757 2.160585 2.159890 1.097857 4.776409 5.797129 5.609883 6.293764 8.049199 7.728211 9.369662 8.806363 10.281019 10.023831 3.956344 2.647486 3.817563 3.816392 2.647145 2.480557 3.063467 3.062481 2.481475 1.760507 0.000000 7.535834 2.502343 5.220778 2.097141 3.986418 6.103854 4.778248 5.956498 3.303073 4.076556 3.612034 5.457043 5.122135 5.665567 1.091161 2.561586 2.167209 5.011699 7.458493 8.114449 8.325052 9.467759 9.650811 10.157023 4.095034 3.792217 4.376370 3.620027 3.266434 6.138685 5.996897 5.678213 5.626516 6.751433 5.525035 0.000000 7.119852 3.755950 5.069276 2.083307 4.442451 6.369822 5.468071 6.495177 2.550091 2.822322 2.773844 4.094495 4.063353 4.252094 1.087717 3.255484 2.161538 5.151885 7.597586 7.977066 8.632382 9.285519 9.857621 10.143341 3.598906 2.242834 3.360283 3.291016 2.182591 4.651751 4.848167 4.819117 4.607161 5.341222 3.946930 1.756356 0.000000 8.581832 4.014872 5.674173 3.433312 5.395600 7.266300 6.496863 7.501911 4.431492 4.346984 5.148057 5.802220 6.422921 6.382330 2.153871 4.067964 1.093908 5.959371 8.440157 9.053353 9.190486 10.284077 10.409887 10.901804 5.297024 3.726300 4.277671 5.579863 4.673061 6.078190 6.491403 7.073847 7.065708 7.446138 6.054177 2.489383 2.492311 0.000000 7.172027 3.929615 4.227056 2.773230 4.559296 6.141187 5.845727 6.649866 3.440867 3.000674 4.536174 4.453058 5.599773 5.354668 2.172171 3.544321 1.092288 4.765567 7.165072 7.643147 7.968717 8.803962 9.093832 9.463470 4.171487 2.602908 2.651468 5.154832 4.343438 4.660973 5.034310 6.112249 6.435802 6.362017 5.223616 3.077189 2.511454 1.773302 0.000000 7.577429 2.732317 4.391811 2.776381 4.099197 5.847620 5.189362 6.107570 4.030276 4.205254 5.096768 5.736397 6.415997 6.542493 2.172878 2.902271 1.092136 4.596550 7.000585 7.773454 7.614822 8.982891 8.850217 9.462157 4.602056 4.023583 3.857493 5.372996 4.985576 6.152627 6.150390 6.813487 7.209086 7.593712 6.510549 2.524056 3.072511 1.770021 1.773973 0.000000 4.878231 5.825940 4.125215 6.533194 4.322780 2.632886 4.042449 3.076988 6.777450 7.426792 7.881391 7.992311 8.411686 8.941139 7.780301 5.555553 7.907914 3.582942 2.137636 3.392580 1.083516 3.880026 2.162516 3.401350 5.921962 8.342735 6.860921 7.667749 8.767545 8.652558 7.272936 7.748614 9.305195 9.460207 9.771710 8.074959 8.586345 8.941504 7.865644 7.281432 0.000000 2.856287 8.698048 5.291120 8.018247 6.454372 4.589002 6.535680 5.516774 7.272683 7.410646 8.055770 6.967465 7.643823 7.758316 9.424358 7.776117 9.792556 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4.302506 2.475889 2.486405 0.000000 C16H20ClN5O2 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 0 329.65649999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;6;7;8;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9688,2.0566,-.4144;1.907,-3.1547,-.4957;-.3709,-.4931,1.4176;2.5533,-1.015,-.0009;.3179,-1.499,-.6035;-1.7391,-.9485,-.4407;-.3298,-1.8969,-1.7364;-1.5433,-1.5524,-1.6497;2.3119,.4482,-.0962;2.6078,1.1654,1.2271;3.0877,1.0673,-1.2697;2.2902,2.6626,1.1001;2.7642,2.5645,-1.3851;3.0471,3.3031,-.0705;3.899,-1.4921,.3922;1.6804,-1.9608,-.3626;3.9178,-2.0813,1.7999;-.5673,-.9194,.2962;-3.0092,-.4512,-.0405;-3.238,.9268,.0273;-4.0266,-1.3453,.2841;-4.4775,1.411,.43;-5.2719,-.8642,.6748;-5.4913,.5105,.7512;1.2554,.5853,-.3115;3.6646,1.043,1.488;2.0147,.7122,2.0245;2.8242,.543,-2.1936;4.1648,.9404,-1.1171;2.5368,3.1693,2.0384;1.2109,2.7889,.9479;1.7049,2.6847,-1.6467;3.343,3.0029,-2.204;2.7731,4.359,-.1649;4.125,3.272,.1356;4.2276,-2.2316,-.3398;4.5771,-.6443,.3259;4.9304,-2.4178,2.041;3.616,-1.3372,2.5403;3.2472,-2.94,1.8756;-3.8255,-2.4085,.2283;-4.6474,2.479,.4828;-6.0637,-1.5596,.9249;-6.4573,.8916,1.0615; 0.3620023 0.1550356 0.1249635 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= 656 RedAO= T EigKep= 1.43D-06 NBF= 656 NBsUse= 655 1.00D-06 EigRej= 5.98D-07 NBFU= 655 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= 674 674 674 674 674 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1506.51633305951 -1506.51633306 1 1.501045561404e+03 -8.172438177276e+03 2.843722878827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245784171 LenY= 4245321091 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9729 249.32 0.0307 0.000 92 93 0.69697 -1506.33358064 2 Singlet-A 5.0710 244.50 0.0118 0.000 89 93 -0.17593 90 93 0.29769 90 95 -0.10710 91 93 0.43741 91 94 0.37360 3 Singlet-A 5.0847 243.84 0.0232 0.000 89 95 -0.15061 90 93 -0.13780 90 95 0.17484 91 93 0.51156 91 94 -0.33298 91 95 0.18834 4 Singlet-A 5.3027 233.81 0.1642 0.000 88 93 -0.13713 90 93 0.58475 90 94 0.10743 90 95 0.12220 91 93 -0.12904 91 94 -0.24770 5 Singlet-A 5.3932 229.89 0.0169 0.000 88 93 -0.13782 89 93 -0.16805 89 94 0.13382 90 93 -0.10097 90 94 0.44208 91 94 0.18846 92 94 -0.41004 6 Singlet-A 5.4542 227.32 0.0649 0.000 87 93 0.17246 88 93 -0.18678 89 93 -0.37771 90 94 0.18814 92 94 0.45755 7 Singlet-A 5.4966 225.56 0.0020 0.000 87 93 -0.20570 89 93 0.36665 89 94 0.13370 90 94 0.36091 91 94 0.13442 91 95 0.10901 92 94 0.31823 8 Singlet-A 5.6634 218.92 0.0101 0.000 88 93 0.55739 88 94 0.17441 88 96 -0.11231 89 93 -0.17353 90 93 0.13677 90 94 0.15650 9 Singlet-A 5.7535 215.49 0.0163 0.000 87 93 0.10103 89 93 0.11952 89 94 -0.35223 90 95 -0.12500 91 94 0.13712 91 95 0.30269 92 95 0.43837 10 Singlet-A 5.7670 214.99 0.0367 0.000 89 94 0.27747 90 95 -0.11149 91 94 -0.12928 91 95 -0.34441 92 95 0.49478 PT52781.100S 2022-11-15T04:20:54.000 -101.56989 -19.12577 -19.11830 -14.42436 -14.42093 -14.42085 -14.41983 -14.36652 -10.33857 -10.33128 -10.25920 -10.24928 -10.21507 -10.20676 -10.20109 -10.19895 -10.19623 -10.19237 -10.16435 -10.16183 -10.16080 -10.15922 -10.15765 -10.15760 -9.48462 -7.24926 -7.23942 -7.23903 -1.18271 -1.08172 -1.07292 -0.99603 -0.96343 -0.92982 -0.90259 -0.85622 -0.83055 -0.78930 -0.77182 -0.75732 -0.74805 -0.74225 -0.71599 -0.70196 -0.65424 -0.63686 -0.62839 -0.62544 -0.61148 -0.60174 -0.56282 -0.55677 -0.54928 -0.53307 -0.50915 -0.49960 -0.48621 -0.48039 -0.46868 -0.46591 -0.46022 -0.45182 -0.44872 -0.44188 -0.43799 -0.43066 -0.41864 -0.41401 -0.40424 -0.40138 -0.39513 -0.38937 -0.38391 -0.38280 -0.37824 -0.37555 -0.36911 -0.35899 -0.35207 -0.34941 -0.34377 -0.34248 -0.33270 -0.31948 -0.31534 -0.30965 -0.30539 -0.29786 -0.28677 -0.27392 -0.26655 -0.26268 -0.05475 -0.04596 -0.03488 -0.01306 -0.00586 0.00452 0.01091 0.01807 0.02091 0.02246 0.02940 0.03101 0.03902 0.03999 0.04171 0.04427 0.04751 0.05195 0.05823 0.06324 0.06491 0.06716 0.07017 0.07189 0.07721 0.08037 0.08609 0.08992 0.09246 0.09695 0.10016 0.10355 0.10428 0.10440 0.10759 0.11052 0.11403 0.11620 0.12141 0.12225 0.12600 0.12792 0.13735 0.13968 0.14335 0.14418 0.14787 0.15097 0.15566 0.15603 0.15874 0.16166 0.16459 0.16757 0.16881 0.16962 0.17196 0.17531 0.17792 0.17973 0.18324 0.18627 0.18863 0.19029 0.19466 0.19584 0.19767 0.20023 0.20331 0.20492 0.20565 0.20862 0.21121 0.21458 0.21639 0.22007 0.22058 0.22495 0.22690 0.23052 0.23456 0.23561 0.23903 0.24175 0.24281 0.24298 0.24625 0.24904 0.25338 0.25418 0.25818 0.26221 0.26296 0.26917 0.27359 0.27471 0.27511 0.28008 0.28333 0.28443 0.28935 0.29146 0.29566 0.29691 0.30115 0.30534 0.30911 0.31164 0.31506 0.31620 0.31921 0.32145 0.32628 0.32883 0.32989 0.33234 0.33528 0.33719 0.34344 0.34489 0.35452 0.35659 0.35903 0.36469 0.36854 0.37405 0.37820 0.38189 0.38561 0.38897 0.39704 0.40019 0.40493 0.41560 0.41657 0.42114 0.43011 0.43420 0.43960 0.44903 0.45240 0.45602 0.46506 0.46871 0.47511 0.47864 0.48431 0.50041 0.50324 0.50619 0.51614 0.51878 0.52918 0.53191 0.53684 0.54281 0.54767 0.55362 0.55621 0.56208 0.56718 0.57387 0.58085 0.58344 0.59129 0.59502 0.59913 0.60165 0.60716 0.61091 0.62209 0.63976 0.64636 0.64816 0.65339 0.65644 0.65970 0.66377 0.66704 0.67500 0.67737 0.68631 0.69206 0.69373 0.69686 0.69925 0.70427 0.70978 0.71416 0.71478 0.71724 0.72982 0.73506 0.74080 0.74430 0.74770 0.75596 0.75746 0.76246 0.76585 0.77535 0.77660 0.78032 0.78430 0.78967 0.79317 0.79579 0.80667 0.81348 0.82236 0.82409 0.82914 0.83777 0.84380 0.84568 0.84850 0.86520 0.86679 0.87060 0.87904 0.88561 0.89334 0.90147 0.90555 0.90931 0.91645 0.92768 0.93409 0.94069 0.94670 0.95438 0.96101 0.96464 0.97083 0.97862 0.98414 0.99766 1.00944 1.01479 1.02387 1.03319 1.03443 1.05453 1.05591 1.06871 1.07096 1.07902 1.08313 1.09845 1.10157 1.10689 1.14096 1.14846 1.15687 1.17099 1.18162 1.18745 1.19008 1.20627 1.21329 1.22175 1.22646 1.23540 1.24978 1.25997 1.26807 1.28270 1.29006 1.29988 1.30680 1.31764 1.32238 1.32790 1.33843 1.35299 1.35977 1.37031 1.38472 1.39054 1.40828 1.41497 1.42546 1.44780 1.45433 1.46956 1.47246 1.48792 1.49673 1.50620 1.50667 1.51739 1.53281 1.55102 1.55568 1.55854 1.56266 1.57123 1.57558 1.58155 1.58187 1.59209 1.59262 1.59987 1.60345 1.61524 1.62232 1.62641 1.63337 1.63509 1.64426 1.64702 1.65215 1.65538 1.67050 1.67665 1.68103 1.68297 1.68578 1.70806 1.71455 1.71951 1.72715 1.73742 1.74097 1.74668 1.75244 1.76666 1.77377 1.78823 1.79195 1.80220 1.80486 1.81266 1.82234 1.82497 1.82917 1.83761 1.84339 1.85461 1.85806 1.86006 1.86987 1.88086 1.88628 1.89195 1.89737 1.90347 1.91238 1.92232 1.92876 1.95120 1.96469 1.97008 1.97578 1.98047 2.00797 2.02373 2.02875 2.03575 2.03990 2.04972 2.06967 2.07919 2.09618 2.10875 2.12741 2.13271 2.14430 2.16257 2.16993 2.18785 2.19446 2.21179 2.23694 2.23832 2.24933 2.27423 2.27952 2.28838 2.29160 2.30012 2.30532 2.31373 2.32679 2.33820 2.34112 2.35715 2.35989 2.36594 2.37715 2.37918 2.38958 2.39852 2.41120 2.42706 2.43270 2.43810 2.45699 2.46663 2.48579 2.48954 2.50356 2.52522 2.53641 2.55230 2.56036 2.56870 2.57044 2.58313 2.58807 2.59331 2.60021 2.60976 2.62363 2.64035 2.64909 2.66364 2.67575 2.67913 2.68582 2.69249 2.69538 2.69840 2.70351 2.71608 2.72181 2.72818 2.73403 2.74438 2.75208 2.75934 2.76875 2.77863 2.78902 2.79708 2.80627 2.81531 2.82290 2.82540 2.83875 2.84303 2.84754 2.85610 2.86260 2.86816 2.87449 2.89172 2.89682 2.91567 2.92092 2.92828 2.93228 2.94348 2.95107 2.96770 2.97508 2.97813 2.98760 2.99570 3.01534 3.03481 3.06003 3.06863 3.09304 3.12352 3.12786 3.14745 3.16016 3.16881 3.18345 3.20471 3.21941 3.32083 3.33780 3.35343 3.36231 3.37739 3.38093 3.38507 3.39611 3.43714 3.46697 3.50160 3.51789 3.52310 3.54292 3.56082 3.58718 3.62964 3.65450 3.74800 3.77155 3.78674 3.79190 3.81263 3.82585 3.82833 3.83698 3.84059 3.85475 3.87118 3.91274 3.91942 3.97015 3.98566 4.01075 4.02951 4.04039 4.05315 4.08038 4.09209 4.11778 4.13444 4.14649 4.17029 4.17810 4.21729 4.25014 4.30605 4.31296 4.37235 4.74207 4.78988 4.82857 4.83860 4.87105 5.06593 5.09341 5.12842 5.13703 5.25325 5.33637 5.73293 5.79012 5.83789 9.86062 23.54751 23.81613 23.86752 23.87310 23.89434 23.90423 23.92216 23.94723 23.95091 23.95570 23.96164 23.97593 24.02818 24.03165 24.07364 24.16904 25.95851 26.32276 26.79104 35.36315 35.47124 35.51065 35.58139 35.63664 50.02774 50.04158 215.86712 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 Cl O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.406468 -0.384945 -0.330740 0.433612 0.032604 0.491463 0.189692 -0.290859 -0.995894 -0.092761 -0.077596 -0.443724 -0.398209 -0.432279 -0.145588 0.489173 -0.479741 -0.031884 -1.453791 0.571156 0.219315 -0.439660 -0.189251 -0.090993 0.206613 0.178796 0.187245 0.168465 0.170683 0.159868 0.160294 0.152760 0.159550 0.155488 0.150001 0.192028 0.204504 0.162228 0.158126 0.166373 0.174197 0.185793 0.174930 0.176492 -0.00000 -1.3428 4.9687 1.6867 5.4163 -100.7294 -161.3335 -161.3174 8.6834 -4.8889 -7.8165 40.3974 -20.2068 -20.1906 8.6834 -4.8889 -7.8165 -110.5986 62.6453 2.4774 -46.3583 3.4566 55.5946 23.5269 14.6149 27.2496 -6.3219 -6606.2416 -3217.8420 -1059.9284 -90.4762 -226.9622 100.8387 -69.4481 4.3397 -21.2488 -1744.5241 -1553.1627 -703.6567 -28.9025 -4.1725 -16.5996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum fentrazamide CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1506.5163331 RMSD=1.508e-09 PG=C01 [X(C16H20Cl1N5O2)] 0 1.1236671764 2.1864948173 1.2847049189 0 -1.2370711947 -3.2077210973 -1.456728019 0 0.1603631035 0.5253748108 -1.668837176 0 -2.4473819228 -1.3394621001 -0.9222094885 0 -0.1355878273 -1.4673588169 -0.4388943801 0 1.6933218312 -0.4042918528 -0.1461676633 0 0.6509418272 -2.1823292423 0.4163261391 0 1.7252146229 -1.5431156521 0.6066225449 0 -2.5944765102 -0.0971313034 -0.1200391963 0 -3.1356712007 1.0667967381 -0.9599078704 0 -3.4445484901 -0.340863978 1.136939818 0 -3.216586217 2.3416790948 -0.1075372855 0 -3.5203686992 0.9410761101 1.9797360664 0 -4.0543217575 2.1220569486 1.1588277189 0 -3.6386650986 -1.8921736941 -1.606567393 0 -1.3393428218 -2.0848809753 -0.9842292608 0 -3.5739987234 -1.7125143755 -3.120662381 0 0.519002511 -0.3226333905 -0.8749934097 0 2.765912645 0.5284639257 -0.15238069 0 2.6208145469 1.774784017 0.4653001801 0 3.9645950532 0.1939967858 -0.7779123816 0 3.6672010104 2.6900743213 0.448046157 0 5.0179533151 1.1023425292 -0.7856537162 0 4.8642173048 2.3476004062 -0.1778235353 0 -1.6015312129 0.1826720822 0.2222384321 0 -4.1351031834 0.8212423162 -1.3351031619 0 -2.4858793378 1.2219401925 -1.8240657411 0 -3.0056413902 -1.1587901541 1.7168662482 0 -4.4568541835 -0.6476369681 0.8526670894 0 -3.6353528416 3.1560554073 -0.7069471373 0 -2.2021180108 2.6485975015 0.1763535209 0 -2.5179521899 1.1851419392 2.3547306873 0 -4.1514443955 0.7668433807 2.8568279031 0 -4.0629982001 3.0315952802 1.7683998285 0 -5.0952263559 1.9212987038 0.8733396379 0 -3.7235278277 -2.9485564445 -1.346786544 0 -4.5114842526 -1.3856915586 -1.2006221107 0 -4.4735102543 -2.135861111 -3.5770516518 0 -3.5166056559 -0.6549464371 -3.3877734406 0 -2.7061375544 -2.225536141 -3.5406456721 0 4.0529903293 -0.7755340316 -1.2535210496 0 3.5476474218 3.6541482149 0.9259710269 0 5.950898673 0.841099305 -1.2701122286 0 5.6789403138 3.0623132776 -0.1863895055 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20ClN5O2)] 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 0 329.65649999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;6;7;8;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1237,2.1865,1.2847;-1.2371,-3.2077,-1.4567;.1604,.5254,-1.6688;-2.4474,-1.3395,-.9222;-.1356,-1.4674,-.4389;1.6933,-.4043,-.1462;.6509,-2.1823,.4163;1.7252,-1.5431,.6066;-2.5945,-.0971,-.12;-3.1357,1.0668,-.9599;-3.4445,-.3409,1.1369;-3.2166,2.3417,-.1075;-3.5204,.9411,1.9797;-4.0543,2.1221,1.1588;-3.6387,-1.8922,-1.6066;-1.3393,-2.0849,-.9842;-3.574,-1.7125,-3.1207;.519,-.3226,-.875;2.7659,.5285,-.1524;2.6208,1.7748,.4653;3.9646,.194,-.7779;3.6672,2.6901,.448;5.018,1.1023,-.7857;4.8642,2.3476,-.1778;-1.6015,.1827,.2222;-4.1351,.8212,-1.3351;-2.4859,1.2219,-1.8241;-3.0056,-1.1588,1.7169;-4.4569,-.6476,.8527;-3.6354,3.1561,-.7069;-2.2021,2.6486,.1764;-2.518,1.1851,2.3547;-4.1514,.7668,2.8568;-4.063,3.0316,1.7684;-5.0952,1.9213,.8733;-3.7235,-2.9486,-1.3468;-4.5115,-1.3857,-1.2006;-4.4735,-2.1359,-3.5771;-3.5166,-.6549,-3.3878;-2.7061,-2.2255,-3.5406;4.053,-.7755,-1.2535;3.5476,3.6541,.926;5.9509,.8411,-1.2701;5.6789,3.0623,-.1864; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fentraza #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 fentrazamide CONF17 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1268 A 1124 A 1124 1629 1268 92 92 2321.2061132170 44 44 44 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 -0.0530275818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.495083 0.000000 3.522880 3.991719 0.000000 5.482266 2.289313 3.291717 0.000000 4.231686 2.297414 2.360367 2.365236 0.000000 3.013980 4.261923 2.352183 4.315346 2.135582 0.000000 4.479305 2.850325 3.452569 3.478752 1.364263 2.136439 0.000000 3.838183 3.975357 3.450381 4.448524 2.135751 1.365515 1.264464 0.000000 4.583977 3.647610 3.221091 1.486102 2.832901 4.298866 3.894673 4.612878 0.000000 4.943073 4.703511 3.414610 2.503047 3.961553 5.113262 5.175836 5.735318 1.533949 0.000000 5.222832 4.451847 4.649531 2.496324 3.834249 5.296046 4.547892 5.334144 1.536888 2.544344 0.000000 4.560726 6.044389 4.140097 3.847878 4.910307 5.625748 5.974852 6.326377 2.516937 1.535711 2.965928 0.000000 4.858107 5.851090 5.199296 3.843624 4.806982 5.788959 5.440565 5.964293 2.518771 2.967373 1.536042 2.531933 0.000000 5.179920 6.571497 5.320587 4.346848 5.549153 6.412555 6.420168 6.865964 2.948126 2.539002 2.537377 1.534182 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4.302506 2.475889 2.486405 0.000000 C16H20ClN5O2 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 0 329.65649999999977 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0.3620023 0.1550356 0.1249635 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= 1124 RedAO= T EigKep= 1.14D-06 NBF= 1124 NBsUse= 1122 1.00D-06 EigRej= 9.22D-07 NBFU= 1122 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= 1250 1250 1250 1250 1250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1506.52131895898 -1506.59045424414 -0.069135285160 -1506.59036155266 0.000092691484 -1506.59078426234 -0.000422709682 -1506.59086208167 -0.000077819328 -1506.59086523298 -0.000003151315 -1506.59086603004 -0.000000797053 -1506.59086606342 -0.000000033386 -1506.59086607180 -0.000000008373 -1506.59086607258 -0.000000000786 -1506.59086607263 -0.000000000048 -1506.59086607241 0.000000000216 -1506.59086607 12 1.500720558504e+03 -8.172597797682e+03 2.844132969121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243475123 LenY= 4241866031 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. PT48968.200S 2022-11-15T04:55:01.000 -101.56772 -19.12350 -19.11664 -14.42199 -14.41878 -14.41859 -14.41768 -14.36496 -10.33450 -10.32754 -10.25680 -10.24675 -10.21335 -10.20495 -10.19923 -10.19709 -10.19453 -10.19082 -10.16311 -10.16059 -10.15976 -10.15819 -10.15666 -10.15627 -9.48259 -7.24649 -7.23780 -7.23738 -1.17719 -1.07748 -1.06816 -0.99205 -0.96055 -0.92593 -0.89906 -0.85367 -0.82932 -0.78647 -0.77003 -0.75529 -0.74642 -0.74143 -0.71329 -0.69896 -0.65192 -0.63470 -0.62711 -0.62309 -0.61078 -0.59911 -0.56060 -0.55565 -0.54787 -0.53148 -0.50726 -0.49799 -0.48443 -0.47844 -0.46716 -0.46482 -0.45849 -0.45065 -0.44683 -0.44119 -0.43743 -0.42960 -0.41789 -0.41248 -0.40310 -0.40021 -0.39393 -0.38791 -0.38300 -0.38149 -0.37761 -0.37490 -0.36752 -0.35776 -0.35167 -0.34863 -0.34325 -0.34178 -0.33167 -0.31899 -0.31486 -0.30912 -0.30422 -0.29653 -0.28573 -0.27271 -0.26576 -0.26200 -0.05399 -0.04577 -0.03522 -0.01198 -0.00717 0.00324 0.01016 0.01715 0.01984 0.02285 0.02703 0.03048 0.03804 0.03868 0.03993 0.04283 0.04608 0.04972 0.05660 0.06164 0.06363 0.06559 0.06855 0.07037 0.07548 0.07920 0.08425 0.08877 0.09068 0.09508 0.09872 0.10150 0.10258 0.10417 0.10567 0.10849 0.11122 0.11482 0.11907 0.11961 0.12402 0.12572 0.13539 0.13810 0.14051 0.14279 0.14564 0.14775 0.15258 0.15417 0.15555 0.15909 0.16181 0.16387 0.16433 0.16547 0.16767 0.17088 0.17445 0.17507 0.17995 0.18300 0.18439 0.18603 0.18858 0.18986 0.19129 0.19672 0.19801 0.19989 0.20132 0.20274 0.20362 0.20862 0.21042 0.21290 0.21447 0.21639 0.22080 0.22561 0.22800 0.22957 0.23216 0.23353 0.23482 0.23843 0.24153 0.24346 0.24504 0.24685 0.25020 0.25546 0.25639 0.26057 0.26190 0.26715 0.26808 0.26922 0.27470 0.27579 0.28168 0.28197 0.28361 0.28862 0.29139 0.29392 0.29661 0.29828 0.30238 0.30536 0.30665 0.30866 0.31163 0.31512 0.31649 0.31984 0.32139 0.32399 0.32984 0.33580 0.33780 0.33860 0.33904 0.34568 0.34800 0.35190 0.35206 0.35774 0.36012 0.36187 0.36868 0.37042 0.37567 0.37835 0.38278 0.38702 0.38820 0.38978 0.39413 0.39529 0.40009 0.40328 0.41100 0.41334 0.41476 0.42545 0.42639 0.43054 0.43104 0.43406 0.43642 0.44092 0.44320 0.44918 0.45379 0.45579 0.45765 0.46126 0.46736 0.46920 0.47364 0.47575 0.47897 0.48597 0.49086 0.49128 0.49774 0.50185 0.50390 0.50863 0.51114 0.51558 0.52271 0.52567 0.53233 0.54104 0.54303 0.54607 0.55021 0.55413 0.55682 0.55959 0.56360 0.56606 0.56746 0.57145 0.57482 0.57703 0.58186 0.58358 0.58527 0.59017 0.59222 0.59555 0.59626 0.60252 0.60678 0.60931 0.61184 0.61617 0.62455 0.62557 0.62978 0.63438 0.63768 0.64021 0.64093 0.64508 0.65110 0.65386 0.65846 0.66212 0.66561 0.66741 0.67147 0.67353 0.67619 0.68410 0.68538 0.68893 0.69171 0.69496 0.70241 0.70959 0.70999 0.71487 0.71818 0.72135 0.72215 0.72634 0.72938 0.73455 0.74065 0.74180 0.75056 0.75221 0.76040 0.76162 0.76596 0.76865 0.77047 0.77457 0.77881 0.78284 0.78437 0.78677 0.78772 0.80192 0.80463 0.81050 0.81865 0.82119 0.82848 0.82979 0.83989 0.84305 0.84689 0.85101 0.85270 0.86479 0.87392 0.87555 0.87956 0.88104 0.88599 0.88816 0.89582 0.90595 0.90783 0.91603 0.91973 0.92262 0.92563 0.92901 0.93386 0.93731 0.94749 0.95130 0.95309 0.95715 0.96955 0.97771 0.98399 0.98851 0.99428 0.99928 1.00668 1.00946 1.01627 1.01847 1.02320 1.02957 1.03406 1.03618 1.04452 1.05228 1.06000 1.06713 1.06928 1.07638 1.08017 1.08372 1.08669 1.09416 1.10110 1.10329 1.10847 1.10985 1.11797 1.11947 1.12331 1.12950 1.13308 1.13822 1.14357 1.14651 1.14986 1.15321 1.15673 1.16057 1.16175 1.16904 1.17237 1.18051 1.18179 1.18398 1.19098 1.19174 1.20011 1.20366 1.20765 1.21249 1.21669 1.22110 1.22463 1.22800 1.23707 1.24093 1.24416 1.25094 1.25343 1.25475 1.25743 1.26257 1.26732 1.27233 1.27407 1.27813 1.28429 1.28656 1.29299 1.29714 1.29989 1.30169 1.30902 1.31234 1.32024 1.32407 1.32551 1.33006 1.33103 1.33579 1.34073 1.34572 1.34955 1.35204 1.36091 1.36827 1.36921 1.37624 1.37960 1.38335 1.38628 1.39015 1.39473 1.39934 1.40384 1.40907 1.40987 1.41649 1.41705 1.42281 1.42573 1.43233 1.43972 1.44429 1.44919 1.45500 1.45846 1.46407 1.47219 1.47443 1.48180 1.48296 1.48532 1.48977 1.49261 1.49663 1.50157 1.51297 1.51411 1.51816 1.53122 1.53416 1.54262 1.54511 1.54662 1.55497 1.56429 1.56655 1.57719 1.57991 1.58586 1.59164 1.59589 1.60417 1.60476 1.61478 1.61912 1.62257 1.63284 1.63703 1.64546 1.65315 1.65973 1.66584 1.67361 1.67787 1.68710 1.69056 1.69367 1.69723 1.70178 1.71301 1.71954 1.72748 1.74215 1.75609 1.75783 1.76539 1.77569 1.78852 1.79760 1.80142 1.80825 1.82217 1.83612 1.83806 1.84382 1.84849 1.85927 1.87083 1.87641 1.89017 1.89889 1.90318 1.91280 1.91697 1.93538 1.94058 1.94536 1.95499 1.96332 1.97062 1.97858 1.99010 1.99395 2.00352 2.00794 2.01508 2.02231 2.02757 2.03754 2.04122 2.04603 2.05443 2.05599 2.06112 2.07165 2.08230 2.08745 2.09300 2.09777 2.10595 2.11495 2.12172 2.12805 2.13067 2.13697 2.14661 2.15496 2.15911 2.16046 2.16599 2.17562 2.17804 2.18854 2.20485 2.21543 2.21684 2.21792 2.22691 2.23279 2.24172 2.24775 2.26483 2.26583 2.26938 2.28817 2.30110 2.30505 2.31251 2.31547 2.33335 2.34145 2.34886 2.35588 2.35862 2.37216 2.37778 2.38990 2.39479 2.40484 2.41422 2.41438 2.41960 2.43435 2.44490 2.45735 2.46947 2.47605 2.49383 2.50788 2.51270 2.53632 2.55181 2.57440 2.60683 2.61796 2.63262 2.64271 2.64725 2.65634 2.66100 2.67764 2.68474 2.70210 2.73062 2.73152 2.74355 2.74944 2.76117 2.76938 2.77791 2.77939 2.79060 2.79941 2.80810 2.81103 2.81930 2.82113 2.82710 2.84143 2.84809 2.85385 2.86138 2.86852 2.87546 2.88266 2.88511 2.90200 2.90453 2.91218 2.91851 2.92025 2.92517 2.92956 2.93600 2.94261 2.94678 2.94974 2.96546 2.97210 2.97276 2.97486 2.98095 2.98673 2.98967 2.99761 3.00710 3.02542 3.03005 3.04141 3.04296 3.04774 3.05733 3.06861 3.07340 3.08209 3.08591 3.08991 3.10080 3.12324 3.12989 3.13801 3.14206 3.14839 3.15526 3.16521 3.17496 3.18285 3.19192 3.20409 3.21509 3.22111 3.22620 3.23104 3.23577 3.24365 3.24810 3.25329 3.26075 3.26803 3.27979 3.28103 3.28784 3.28990 3.29702 3.29998 3.30487 3.31677 3.32609 3.33193 3.34703 3.34831 3.35462 3.35940 3.36415 3.37112 3.37318 3.38541 3.38592 3.39430 3.41311 3.41619 3.42625 3.43699 3.43817 3.44650 3.45054 3.46065 3.46521 3.48239 3.49049 3.49842 3.51132 3.52223 3.52614 3.53925 3.54735 3.55697 3.56779 3.56959 3.57878 3.58755 3.59069 3.60804 3.61283 3.62481 3.63032 3.64600 3.65175 3.66132 3.66988 3.67746 3.69333 3.70703 3.71244 3.71963 3.73267 3.74156 3.74295 3.75802 3.76196 3.76461 3.77396 3.77591 3.79192 3.80380 3.80864 3.81347 3.82362 3.82990 3.84386 3.84683 3.86749 3.87004 3.88321 3.89845 3.91862 3.92161 3.92934 3.94715 3.95333 3.96971 3.98584 3.99500 4.01304 4.01567 4.02740 4.03227 4.04359 4.04752 4.05128 4.05201 4.06611 4.08295 4.09207 4.09929 4.10308 4.11308 4.12112 4.12778 4.13090 4.16023 4.16144 4.16810 4.18343 4.19021 4.19257 4.20422 4.21633 4.23923 4.25797 4.27274 4.28656 4.28661 4.29051 4.31064 4.31437 4.32132 4.32696 4.33048 4.33652 4.34098 4.34851 4.35590 4.36117 4.36636 4.37213 4.37549 4.38613 4.39751 4.40389 4.40825 4.41527 4.42408 4.42806 4.44075 4.44516 4.45671 4.45825 4.46200 4.47165 4.48950 4.49210 4.49863 4.50506 4.51881 4.52918 4.53273 4.54653 4.55942 4.57405 4.57852 4.59461 4.60273 4.61299 4.61647 4.62309 4.63044 4.64131 4.65814 4.67121 4.67279 4.68701 4.68941 4.70455 4.71240 4.71529 4.72831 4.73568 4.74064 4.76814 4.76937 4.77970 4.78139 4.80856 4.81037 4.81321 4.82003 4.82914 4.83681 4.84393 4.86125 4.87633 4.89742 4.90398 4.91749 4.92715 4.94123 4.96095 4.97342 4.98332 4.99928 5.00719 5.03004 5.07492 5.08300 5.12110 5.13781 5.14584 5.16517 5.17369 5.20231 5.21792 5.22546 5.24214 5.25586 5.28865 5.29251 5.30927 5.33066 5.34911 5.36449 5.38536 5.40809 5.42743 5.44396 5.46900 5.47756 5.51694 5.53433 5.54426 5.56123 5.58070 5.59195 5.64029 5.64236 5.65257 5.66964 5.67954 5.69205 5.71585 5.74517 5.75928 5.78671 5.79951 5.80434 5.81793 5.82264 5.83651 5.86342 5.87089 5.88526 5.89690 5.90771 5.93303 5.94094 5.95039 5.99882 6.00114 6.05010 6.06771 6.15223 6.22726 6.26558 6.31905 6.33969 6.38939 6.41747 6.60438 6.81536 6.87104 6.92307 7.01694 7.07603 7.09318 7.09679 7.13069 7.14654 7.15072 7.19260 7.19787 7.23303 7.25983 7.27493 7.29084 7.29790 7.30916 7.31332 7.33264 7.33963 7.35400 7.36973 7.37785 7.39974 7.40358 7.42252 7.42768 7.43055 7.43645 7.46398 7.47044 7.48423 7.50878 7.52390 7.54731 7.55420 7.57087 7.58755 7.61251 7.62288 7.64126 7.67173 7.68726 7.71384 7.75714 7.76793 7.78839 7.84413 7.84603 7.85744 7.86607 7.86863 7.92017 7.93431 7.93578 7.94921 7.96457 7.96806 8.02073 8.05075 8.05790 8.12366 8.15882 8.20080 8.22111 8.22608 8.22989 8.26689 8.27530 8.30189 8.31128 8.32871 8.38392 8.40858 8.45352 8.46536 8.46733 8.50490 8.58704 8.59302 8.64942 8.68411 8.91636 9.36397 10.08613 10.11664 10.13102 10.19730 10.23761 10.44725 10.47683 10.55414 10.60738 10.63646 10.66548 10.67699 10.69139 10.79899 10.83030 10.91131 10.94425 10.96710 11.02442 11.11534 11.26260 11.38762 11.44921 11.55898 11.62160 12.50828 14.41303 14.45806 14.46989 14.47937 14.68115 14.70154 14.85991 14.89461 15.10090 15.11040 23.92578 24.23070 24.33725 24.44678 24.46993 24.51561 24.53072 24.54078 24.56176 24.91619 24.97500 25.20127 25.26039 25.35865 25.39362 25.78323 26.22867 27.31072 28.50823 35.86423 36.05806 36.20321 36.22871 36.43585 50.48124 50.48628 216.15271 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 Cl O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.350787 -0.824477 -0.749848 -0.040446 -0.735941 -0.101611 -0.074699 -0.471397 -1.439438 0.294055 0.261352 -0.329588 -0.319474 -0.498257 -0.104238 1.372841 -0.473229 1.417904 -0.356632 0.820489 0.154949 -0.391263 -0.098788 -0.214131 0.253965 0.166891 0.145131 0.134943 0.159945 0.124279 0.181154 0.164912 0.125979 0.131382 0.168704 0.163282 0.193306 0.153236 0.170816 0.171017 0.159766 0.162990 0.161028 0.159927 -0.00000 -1.3353 4.9271 1.6071 5.3518 -100.8812 -160.9298 -160.6312 8.6539 -4.7141 -7.5950 39.9329 -20.1157 -19.8172 8.6539 -4.7141 -7.5950 -108.6350 61.4273 1.9032 -45.8774 3.5159 54.0105 22.7522 14.0131 26.5665 -6.1719 -6620.8596 -3211.3241 -1057.3175 -87.6957 -220.5138 98.2202 -67.2828 4.3596 -19.6677 -1745.2044 -1549.0814 -701.6927 -27.8481 -3.8520 -16.6757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2022-11-15T00:00:00.000 0 Single Point fentrazamide CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1506.5908661 RMSD=5.114e-09 Dipole=-0.0355412,2.0636892,0.4163791 Quadrupole=29.2509478,-18.4661049,-10.7848429,8.7030398,-3.3331022,1.8285182 PG=C01 [X(C16H20Cl1N5O2)] 0 1.1236671764 2.1864948173 1.2847049189 0 -1.2370711947 -3.2077210973 -1.456728019 0 0.1603631035 0.5253748108 -1.668837176 0 -2.4473819228 -1.3394621001 -0.9222094885 0 -0.1355878273 -1.4673588169 -0.4388943801 0 1.6933218312 -0.4042918528 -0.1461676633 0 0.6509418272 -2.1823292423 0.4163261391 0 1.7252146229 -1.5431156521 0.6066225449 0 -2.5944765102 -0.0971313034 -0.1200391963 0 -3.1356712007 1.0667967381 -0.9599078704 0 -3.4445484901 -0.340863978 1.136939818 0 -3.216586217 2.3416790948 -0.1075372855 0 -3.5203686992 0.9410761101 1.9797360664 0 -4.0543217575 2.1220569486 1.1588277189 0 -3.6386650986 -1.8921736941 -1.606567393 0 -1.3393428218 -2.0848809753 -0.9842292608 0 -3.5739987234 -1.7125143755 -3.120662381 0 0.519002511 -0.3226333905 -0.8749934097 0 2.765912645 0.5284639257 -0.15238069 0 2.6208145469 1.774784017 0.4653001801 0 3.9645950532 0.1939967858 -0.7779123816 0 3.6672010104 2.6900743213 0.448046157 0 5.0179533151 1.1023425292 -0.7856537162 0 4.8642173048 2.3476004062 -0.1778235353 0 -1.6015312129 0.1826720822 0.2222384321 0 -4.1351031834 0.8212423162 -1.3351031619 0 -2.4858793378 1.2219401925 -1.8240657411 0 -3.0056413902 -1.1587901541 1.7168662482 0 -4.4568541835 -0.6476369681 0.8526670894 0 -3.6353528416 3.1560554073 -0.7069471373 0 -2.2021180108 2.6485975015 0.1763535209 0 -2.5179521899 1.1851419392 2.3547306873 0 -4.1514443955 0.7668433807 2.8568279031 0 -4.0629982001 3.0315952802 1.7683998285 0 -5.0952263559 1.9212987038 0.8733396379 0 -3.7235278277 -2.9485564445 -1.346786544 0 -4.5114842526 -1.3856915586 -1.2006221107 0 -4.4735102543 -2.135861111 -3.5770516518 0 -3.5166056559 -0.6549464371 -3.3877734406 0 -2.7061375544 -2.225536141 -3.5406456721 0 4.0529903293 -0.7755340316 -1.2535210496 0 3.5476474218 3.6541482149 0.9259710269 0 5.950898673 0.841099305 -1.2701122286 0 5.6789403138 3.0623132776 -0.1863895055