Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization inpyrfluxam CONF19 water EM64L-G16RevC.01 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 88 88 654 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H21F2N3O)] C1[X(C18H21F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 312.20890639999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.187,2.1926,-1.6405;-3.7982,2.5419,-.2052;-2.2068,-.8238,-2.4853;-.2241,-1.6323,-1.8024;-1.8222,-.1373,1.9122;-2.5601,.827,1.3705;3.0944,.587,.9425;2.6176,1.5034,-.1954;1.3371,.8707,-.7654;2.5827,-.7539,.4678;1.5531,-.5953,-.4602;4.6045,.6361,1.1296;2.3948,.9382,2.2605;1.1315,1.2435,-2.2277;.8816,-1.7226,-.9248;2.9918,-2.0089,.8844;1.3057,-2.9886,-.5248;2.3598,-3.1321,.3635;-1.384,-.9777,-1.5862;-1.6561,-.4623,-.2383;-2.4761,.6411,.0719;-1.2559,-.9309,.9982;-3.1399,1.5697,-.8841;-1.7302,-.2682,3.3483;3.3788,1.5198,-.9829;2.4644,2.5346,.1279;.472,1.2285,-.1948;4.9377,-.0335,1.925;5.129,.3559,.2146;4.9247,1.644,1.4011;2.6596,.2288,3.0469;2.6839,1.9351,2.5998;1.3069,.924,2.1612;1.178,2.3281,-2.3386;.1707,.9278,-2.6274;1.9138,.8138,-2.8554;3.7967,-2.1225,1.6006;.7917,-3.8636,-.9022;2.6747,-4.1225,.6645;-.1374,-2.0812,-2.7048;-.6447,-1.7711,1.2839;-3.8411,1.0814,-1.5571;-.8392,-.8349,3.5997;-1.66,.7173,3.7981;-2.6019,-.7841,3.7452; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989470/Gau-35810.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989470/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 inpyrfluxam CONF19 water 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 15 19 40 6 22 24 21 8 10 12 13 9 25 26 11 14 27 11 16 15 28 29 30 31 32 33 34 35 36 17 18 37 18 38 39 20 21 22 23 41 42 43 44 45 1.3668 1.3563 1.2285 1.4145 1.3493 1.0116 1.3296 1.3364 1.445 1.3146 1.5369 1.5116 1.5225 1.533 1.5377 1.0953 1.0916 1.513 1.5231 1.0964 1.3951 1.3843 1.392 1.0918 1.0912 1.0919 1.0917 1.092 1.0925 1.0913 1.0874 1.0912 1.3938 1.39 1.0833 1.386 1.0827 1.082 1.4684 1.4094 1.3816 1.4888 1.0775 1.0877 1.0854 1.0856 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 15 19 6 6 22 5 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 14 7 7 11 9 9 10 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 4 4 11 10 10 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 43 43 44 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 40 40 22 24 24 21 10 12 13 12 13 13 9 25 26 25 26 26 11 14 27 14 27 27 11 16 16 10 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 38 38 17 39 39 4 20 20 21 22 22 20 23 23 20 41 41 2 21 42 21 42 42 43 44 45 44 45 45 127.1185 117.268 115.5884 112.7805 120.397 126.7942 105.3369 101.0325 112.2987 111.0027 113.7648 108.586 109.8561 106.7042 109.0036 112.8012 108.5647 112.4329 107.2393 101.8311 111.5676 109.2643 116.7507 108.8972 108.256 110.9719 127.5648 121.4236 110.4656 130.4316 119.0785 111.8612 111.4365 110.5582 107.8631 107.1877 107.7359 111.0827 110.8199 111.9161 107.7729 107.3766 107.6835 109.5748 113.6472 111.0482 106.7927 107.6 107.9208 122.1712 118.2877 119.5404 119.0382 120.9067 120.0538 120.6224 119.3185 120.0509 120.1579 120.2019 119.6287 121.2798 120.2484 118.467 125.7755 130.4544 103.7134 111.4269 121.1732 127.3294 106.7393 121.471 131.7612 106.7812 109.1958 108.1553 110.0065 108.5713 113.876 109.2523 109.4933 110.7591 108.9653 109.0097 109.333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 40 40 15 15 40 40 22 24 6 6 24 24 6 6 6 22 22 22 5 5 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 7 7 7 25 25 25 26 26 26 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 7 7 16 16 7 7 11 11 9 9 10 10 4 4 11 11 10 10 37 37 15 15 38 38 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 11 17 11 17 3 20 3 20 21 21 20 41 20 41 43 44 45 43 44 45 20 23 9 25 26 9 25 26 9 25 26 11 16 11 16 11 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 14 27 11 14 27 11 14 27 10 15 10 15 10 15 34 35 36 34 35 36 34 35 36 9 15 9 15 18 37 18 37 4 17 4 17 18 38 18 38 17 39 17 39 16 39 16 39 21 22 21 22 6 23 6 23 5 41 5 41 1 2 42 1 2 42 -58.4669 121.8224 119.618 -60.0927 170.5896 -10.2057 -7.523 171.6817 0.578 -177.6134 -0.4255 -178.6994 177.6264 -0.6475 -159.2952 -40.0326 80.6144 22.7873 142.0499 -97.3031 -0.5011 -177.661 29.5014 -87.5581 153.4427 151.083 34.0235 -84.9757 -85.5032 157.4374 38.4381 -20.6327 161.6588 -141.1796 41.1119 96.1631 -81.5453 -178.7648 -57.9274 61.8599 -64.7752 56.0622 175.8495 57.1818 178.0192 -62.1935 174.5618 -65.6632 54.5542 64.358 -175.867 -55.6496 -60.6342 59.1408 179.3582 -27.6562 -152.9173 87.4146 89.6936 -35.5674 -155.2355 -151.8245 82.9144 -36.7537 14.9416 -166.9045 136.6894 -45.1567 -100.399 77.7549 -52.7871 -172.1567 65.9441 -169.2826 71.3479 -50.5514 67.475 -51.8946 -173.7938 3.7251 -174.6671 -178.4034 3.2044 177.498 -2.9195 0.0057 179.5882 -1.9483 177.7589 176.0726 -4.2202 -178.1651 0.7909 2.1164 -178.9277 -2.1793 179.0569 178.2346 -0.5293 1.1273 179.8983 -177.821 0.95 -27.583 149.2174 153.2038 -29.9958 177.7505 -5.3057 0.2561 177.1999 -177.2304 0.7959 0.0979 178.1242 116.1915 -0.6877 -122.8164 -60.4832 -177.3624 60.509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 678 A 654 A 1032 678 2236.2866904594 45 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= 654 RedAO= T EigKep= 1.23D-06 NBF= 654 NBsUse= 651 1.00D-06 EigRej= 6.16D-07 NBFU= 651 Berny optimization. local minimum Step number 40 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00079 0.00333 0.00371 0.00457 0.00465 0.00512 0.00987 0.01130 0.01382 0.01434 0.01600 0.01670 0.01699 0.02105 0.02218 0.02246 0.02249 0.02266 0.02346 0.02693 0.03144 0.03396 0.03561 0.04117 0.04272 0.04372 0.04581 0.05002 0.05372 0.05414 0.05484 0.05558 0.05606 0.05680 0.05689 0.05853 0.06603 0.07218 0.07444 0.07691 0.07783 0.07899 0.08059 0.08264 0.10795 0.12023 0.14134 0.15066 0.15623 0.15896 0.15986 0.15993 0.15997 0.16001 0.16002 0.16003 0.16007 0.16021 0.16054 0.16066 0.16090 0.16127 0.16294 0.16556 0.17289 0.17911 0.21395 0.21764 0.22125 0.23061 0.23501 0.23663 0.24056 0.24422 0.24951 0.25535 0.25825 0.26614 0.27374 0.27599 0.29232 0.29278 0.29539 0.30250 0.30341 0.31089 0.32630 0.33663 0.34215 0.34396 0.34586 0.34600 0.34613 0.34625 0.34638 0.34671 0.34677 0.34714 0.34867 0.35100 0.35243 0.35363 0.35480 0.35613 0.35707 0.35766 0.35790 0.36298 0.36880 0.38719 0.41050 0.41867 0.42598 0.43525 0.44749 0.45721 0.45769 0.47012 0.47548 0.47859 0.48756 0.51181 0.54292 0.55392 0.57135 0.63459 0.77899 0.89388 -5.70985699e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 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2.29495 1.83753 1.92458 1.88414 1.93784 1.89197 1.98138 1.89025 1.91193 1.91383 1.91478 1.91625 1.91659 -0.98344 2.16516 2.21121 -0.92337 3.03214 -0.10560 -0.16140 2.98404 0.02130 3.10710 -0.01899 3.13261 -3.10029 0.05131 3.10549 -1.08979 1.01470 -0.10063 1.98727 -2.19142 -0.01525 -3.07562 0.52342 -1.51993 2.67599 2.64586 0.60250 -1.48476 -1.48436 2.75547 0.66820 -0.36356 2.81765 -2.47039 0.71082 1.67175 -1.43023 -3.13140 -1.02612 1.06581 -1.14014 0.96514 3.05708 0.98958 3.09486 -1.09639 3.04116 -1.15165 0.94749 1.11807 -3.07474 -0.97560 -1.06320 1.02718 3.12632 -0.49417 -2.69517 1.49740 1.55250 -0.64850 -2.73912 -2.64944 1.43275 -0.65787 0.27127 -2.90857 2.42099 -0.75884 -1.72470 1.37865 -0.91687 -3.00388 1.15899 -2.96903 1.22714 -0.89317 1.17692 -0.91009 -3.03040 0.06070 -3.04792 -3.11776 0.05680 3.09733 -0.05138 -0.00085 3.13362 -0.02589 3.10853 3.07478 -0.07398 -3.11169 0.01291 0.03671 -3.12188 -0.03789 3.12401 3.11081 -0.01047 0.02017 3.14158 -3.10416 0.01725 -0.65630 2.50020 2.48144 -0.64524 -3.12532 -0.07180 0.00437 3.05790 3.13776 -0.01521 0.00850 3.13871 1.09164 -0.93812 -3.07489 -1.95458 2.29885 0.16208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.001530 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.471844e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 15 19 40 6 22 24 21 8 10 12 13 9 25 26 11 14 27 11 16 15 28 29 30 31 32 33 34 35 36 17 18 37 18 38 39 20 21 22 23 41 42 43 44 45 1.3895 1.3842 1.244 1.4297 1.3556 1.0143 1.3485 1.3466 1.4582 1.3317 1.5477 1.5222 1.5313 1.5449 1.5464 1.096 1.0927 1.5227 1.5308 1.0953 1.4036 1.3904 1.3989 1.094 1.0938 1.0945 1.094 1.0945 1.094 1.0941 1.0908 1.0944 1.4006 1.3974 1.0843 1.3918 1.0842 1.0842 1.4749 1.414 1.3896 1.4882 1.0772 1.0867 1.0879 1.0903 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 15 19 6 6 22 5 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 14 7 7 11 9 9 10 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 4 4 11 10 10 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 43 43 44 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 40 40 22 24 24 21 10 12 13 12 13 13 9 25 26 25 26 26 11 14 27 14 27 27 11 16 16 10 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 38 38 17 39 39 4 20 20 21 22 22 20 23 23 20 41 41 2 21 42 21 42 42 43 44 45 44 45 45 128.3679 117.0398 114.5303 112.5602 120.3456 127.0049 104.9788 101.0648 112.4422 110.798 113.7117 108.6701 109.8484 106.3576 109.0167 112.5274 108.732 112.2798 107.8422 101.9969 112.5218 108.559 116.9264 108.2167 108.2448 110.9283 127.4972 121.5354 110.2898 130.8987 118.7777 111.2968 111.0255 110.2116 108.2217 107.7765 108.1885 110.5674 110.2853 111.3723 108.3149 107.9003 108.2991 109.459 112.9532 110.7172 107.3764 107.9914 108.1712 122.6935 117.5208 119.7845 119.0801 120.5824 120.3362 120.5717 118.9453 120.4757 120.11 120.2623 119.6175 120.7086 120.7707 118.5204 126.6743 129.2865 104.0351 111.4942 120.7582 127.5566 106.918 121.587 131.492 105.2827 110.2699 107.9542 111.0297 108.4004 113.5259 108.3023 109.5463 109.6532 109.7091 109.7937 109.8134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 40 40 15 15 40 40 22 24 6 6 24 24 6 6 6 22 22 22 5 5 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 7 7 7 25 25 25 26 26 26 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 7 7 16 16 7 7 11 11 9 9 10 10 4 4 11 11 10 10 37 37 15 15 38 38 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 15 15 15 15 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 11 17 11 17 3 20 3 20 21 21 20 41 20 41 43 44 45 43 44 45 20 23 9 25 26 9 25 26 9 25 26 11 16 11 16 11 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 14 27 11 14 27 11 14 27 10 15 10 15 10 15 34 35 36 34 35 36 34 35 36 9 15 9 15 18 37 18 37 4 17 4 17 18 38 18 38 17 39 17 39 16 39 16 39 21 22 21 22 6 23 6 23 5 41 5 41 1 2 42 1 2 -56.3567 124.0428 126.6867 -52.9138 173.7357 -6.0428 -9.2439 170.9776 1.223 178.0211 -1.0889 179.4813 -177.6285 2.9417 177.8998 -62.4722 58.1069 -5.8035 113.8246 -125.5964 -0.877 -176.22 29.9881 -87.0878 153.3211 151.5955 34.5197 -85.0715 -85.0484 157.8758 38.2846 -20.8306 161.4419 -141.5435 40.729 95.7832 -81.9443 -179.4189 -58.7957 61.063 -65.3271 55.2961 175.1548 56.6961 177.3193 -62.822 174.2444 -65.9857 54.2862 64.06 -176.1701 -55.8982 -60.9174 58.8524 179.1243 -28.3104 -154.4174 85.7983 88.955 -37.152 -156.9363 -151.7982 82.0948 -37.6895 15.539 -166.6527 138.7095 -43.4822 -98.8224 78.9859 -52.5374 -172.1153 66.4005 -170.1175 70.3045 -51.1796 67.4289 -52.149 -173.6332 3.4803 -174.6297 -178.635 3.255 177.4604 -2.9461 -0.0492 179.5443 -1.4848 178.1069 176.1697 -4.2386 -178.2851 0.7408 2.1024 -178.8717 -2.1708 178.9933 178.2346 -0.6012 1.156 179.9994 -177.8549 0.9884 -37.6064 143.2485 142.172 -36.9731 -179.0649 -4.1139 0.2531 175.204 179.779 -0.8694 0.4857 179.8373 62.5673 -53.7295 -176.1557 -111.9646 131.7387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0559569597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.187,2.1926,-1.6405;-3.7983,2.5419,-.2052;-2.2068,-.8238,-2.4853;-.2241,-1.6323,-1.8024;-1.8222,-.1373,1.9122;-2.5601,.827,1.3705;3.0944,.587,.9425;2.6176,1.5034,-.1954;1.3371,.8707,-.7654;2.5827,-.7538,.4678;1.5531,-.5953,-.4602;4.6045,.6361,1.1295;2.3948,.9382,2.2605;1.1315,1.2435,-2.2277;.8816,-1.7226,-.9248;2.9918,-2.0089,.8844;1.3057,-2.9886,-.5248;2.3598,-3.1321,.3636;-1.384,-.9777,-1.5862;-1.6561,-.4623,-.2383;-2.4761,.6411,.0719;-1.2559,-.9309,.9982;-3.1399,1.5697,-.8841;-1.7302,-.2682,3.3483;3.3788,1.5198,-.9829;2.4644,2.5346,.1279;.472,1.2285,-.1948;4.9377,-.0335,1.925;5.129,.3559,.2146;4.9247,1.644,1.4011;2.6596,.2288,3.0469;2.6839,1.9351,2.5998;1.3069,.924,2.1612;1.178,2.3281,-2.3386;.1707,.9278,-2.6274;1.9138,.8138,-2.8554;3.7967,-2.1226,1.6006;.7917,-3.8636,-.9022;2.6747,-4.1225,.6645;-.1374,-2.0812,-2.7049;-.6447,-1.7711,1.2839;-3.8411,1.0814,-1.5571;-.8392,-.8349,3.5997;-1.66,.7173,3.7981;-2.6019,-.7841,3.7452; 0.000000 2.185904 0.000000 3.132526 4.365678 0.000000 4.302216 5.722679 2.247450 0.000000 4.264239 3.945410 4.467395 4.311340 0.000000 3.327250 2.637585 4.209203 4.644612 1.329564 0.000000 6.094517 7.255841 6.468566 4.844781 5.063389 5.675716 0.000000 5.064325 6.499349 5.825252 4.526566 5.181320 5.451428 1.536902 0.000000 3.864295 5.429418 4.288205 3.126953 4.262304 4.444352 2.466846 1.537744 0.000000 5.989695 7.213228 5.627116 3.715291 4.676471 5.455425 1.511629 2.352925 2.389848 0.000000 4.811880 6.208372 4.276679 2.456682 4.151022 4.721520 2.396014 2.368066 1.512966 1.395097 0.000000 7.498063 8.718962 7.848071 6.087484 6.520271 7.171208 1.522484 2.540809 3.784403 2.541231 3.654425 0.000000 6.146917 6.856041 6.841197 5.474805 4.365899 5.035385 1.532984 2.530014 3.206151 2.472294 3.234575 2.500696 0.000000 3.501134 5.484385 3.934942 3.207558 5.269748 5.171899 3.786085 2.531062 1.523064 3.655313 2.585189 4.868506 4.672664 0.000000 5.025687 6.372151 3.575059 1.414533 4.227582 4.859419 3.703708 3.735329 2.637864 2.402391 1.391975 4.862525 4.417697 3.249287 0.000000 7.130830 8.246340 6.307544 4.207507 5.266332 6.253179 2.598600 3.693600 3.708427 1.384287 2.424100 3.107613 3.306935 4.870819 2.794346 0.000000 6.347339 7.532473 4.568074 2.410831 4.883926 5.752824 4.258790 4.691225 3.866954 2.758643 2.406919 5.172803 4.936008 4.565193 1.393768 2.405988 0.000000 7.282974 8.392740 5.856407 3.690140 5.371779 6.394760 3.834850 4.676140 4.282826 2.390902 2.786456 4.452499 4.490753 5.231533 2.414833 1.390028 1.385961 0.000000 3.270879 4.485859 1.228482 1.349288 3.624514 3.658153 5.375677 4.909399 3.390375 4.472471 3.168661 6.770631 5.722470 3.416525 2.474882 5.129796 3.521992 4.739019 0.000000 3.049083 3.689894 2.341565 2.421918 2.181319 2.251224 5.006198 4.704243 3.318732 4.306998 3.219565 6.501734 4.961356 3.825953 2.915323 5.025455 3.903315 4.859680 1.468432 0.000000 2.328752 2.331894 2.959342 3.708479 2.102473 1.314566 5.638357 5.173059 3.910801 5.262470 4.248090 7.159183 5.348256 4.320370 4.225459 6.130334 5.275658 6.140640 2.561707 1.409359 0.000000 4.193607 4.468987 3.612568 3.065975 1.336385 2.220278 4.607840 4.728074 3.616639 3.879087 3.182797 6.067757 4.291225 4.564476 2.982226 4.383867 3.621523 4.280313 2.587978 1.381557 2.195035 0.000000 1.366848 1.356263 3.027088 4.426910 3.531169 2.443532 6.570219 5.798864 4.532774 6.322458 5.185628 8.056163 6.396831 4.489563 5.197378 7.316517 6.377272 7.342253 3.172553 2.597632 1.488827 3.653088 0.000000 5.581488 4.980080 5.879388 5.537067 1.444977 2.408298 5.458523 5.882155 5.256233 5.208984 5.039005 6.772674 4.433257 6.447216 5.214974 5.603375 5.622977 5.817044 4.997236 3.592658 3.481144 2.487378 4.824733 0.000000 5.644721 7.291007 6.240801 4.856696 6.178806 6.425588 2.158247 1.095294 2.153322 2.812051 2.842494 2.597240 3.438917 2.583854 4.092955 4.011042 4.983274 4.948810 5.411537 5.461903 6.013629 5.604528 6.519557 6.932320 0.000000 4.987950 6.271488 6.318814 5.321380 5.357054 5.450265 2.203145 1.091562 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0.3639675 0.1866338 0.1737372 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= 678 677 678 678 678 MxSgAt= 45 MxSgA2= 45. 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= 654 RedAO= T EigKep= 1.43D-06 NBF= 654 NBsUse= 651 1.00D-06 EigRej= 6.14D-07 NBFU= 651 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= 678 677 677 678 678 MxSgAt= 45 MxSgA2= 45. 1 -3.34099324e+00 1.02989909e+00 -2.19569168e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009335760 0.007935139 -0.009712113 -0.008208517 0.011995456 0.005171609 -0.014068846 0.002124015 -0.016669608 -0.000721198 -0.001977513 -0.005150034 0.005463674 -0.006322318 0.010795935 -0.010304777 0.014499672 0.006711184 0.001833338 0.000679104 0.000944456 0.001811109 0.005794878 -0.001326361 -0.002584075 0.002291934 -0.000346808 0.001756955 -0.000753424 0.001077538 -0.001498549 0.001052054 -0.001422641 0.005041533 0.000258358 0.001096748 -0.003206943 0.001812447 0.005600663 -0.001874865 0.001313557 -0.004196266 0.004863847 -0.001540843 0.001603136 0.003993373 -0.000992548 0.003653969 -0.001810133 -0.004858942 -0.001730658 0.001166770 -0.004531844 0.001270312 0.007964203 -0.000336862 0.012676614 -0.000797965 -0.001378769 -0.004785534 -0.001372509 0.000233570 -0.011188092 0.006360692 -0.009981765 -0.000183331 -0.003760408 -0.014188121 0.001911610 0.001409167 -0.001062913 0.008245622 0.000430906 -0.000369762 -0.000461320 -0.000322576 0.000825096 0.000769702 -0.000321305 -0.000794942 0.000651106 -0.000358428 -0.001356172 0.001258226 0.000265976 -0.000766778 -0.001853980 -0.000075292 0.002116306 0.000307927 0.000874419 -0.001655241 0.000668238 0.001099788 0.001816748 -0.000115479 -0.001264038 -0.000343234 -0.001069145 0.000403494 0.002244113 0.000168374 -0.002062545 -0.001637881 0.000040891 0.001933330 -0.001224662 -0.000704694 0.000693818 0.000490794 0.000588567 -0.001063043 -0.000451853 -0.000816236 0.000444784 -0.001502509 0.000363632 -0.000934882 -0.000430016 -0.002182442 0.000228307 0.000795913 0.000021060 -0.000300655 -0.000065524 -0.001491378 0.002107013 -0.001392853 -0.000610624 0.000085600 0.002433543 0.000203009 -0.002656307 -0.000795410 0.000216614 0.016669608 0.004472553 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1138.12471269732 -1138.12471511314 -0.000002415817 -1138.12471511652 -0.000000003387 -1138.12471514031 -0.000000023786 -1138.12471514238 -0.000000002066 -1138.12471514277 -0.000000000399 -1138.12471514279 -0.000000000016 -1138.12471514299 -0.000000000202 -1138.12471514288 0.000000000114 -1138.12471514 9 1.133449162178e+03 -7.105805276950e+03 2.610213496803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 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) PT214810.900S 2021-12-25T01:48:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.129040 -0.155123 -0.460461 -0.290832 0.270601 -0.299822 0.714113 -0.891957 0.321506 0.217492 0.315061 -0.558502 -0.628955 -0.823211 -0.111689 -0.424556 -0.119057 -0.270019 -0.228491 0.487354 0.045379 -0.284213 -0.246718 -0.335686 0.154951 0.170211 0.207995 0.151915 0.153951 0.157408 0.155755 0.154258 0.158540 0.157116 0.167527 0.161767 0.152871 0.159556 0.161181 0.383514 0.221207 0.247248 0.198020 0.202178 0.209655 -0.00000 -24.69578 -24.69377 -19.10813 -14.41444 -14.35449 -14.35269 -10.34366 -10.29981 -10.22503 -10.22219 -10.22170 -10.20771 -10.19628 -10.18039 -10.18035 -10.17605 -10.17543 -10.17526 -10.17399 -10.17207 -10.15565 -10.15212 -10.15112 -10.14985 -1.25840 -1.20187 -1.07709 -1.05512 -0.94784 -0.87545 -0.86992 -0.82417 -0.81539 -0.78044 -0.75535 -0.74065 -0.73064 -0.70324 -0.68236 -0.67873 -0.65647 -0.62897 -0.62112 -0.60225 -0.59124 -0.57359 -0.56340 -0.55474 -0.54657 -0.53845 -0.51470 -0.50176 -0.49329 -0.48543 -0.48155 -0.47577 -0.45830 -0.45170 -0.45061 -0.43807 -0.43709 -0.43480 -0.42413 -0.42022 -0.41754 -0.41311 -0.40745 -0.40126 -0.39936 -0.39053 -0.38938 -0.38151 -0.37109 -0.36478 -0.36206 -0.35122 -0.34508 -0.33108 -0.32516 -0.32270 -0.32007 -0.30781 -0.29615 -0.29020 -0.28014 -0.26860 -0.24402 -0.24089 -0.04121 -0.02582 -0.01542 -0.01107 0.00554 0.01495 0.01650 0.01915 0.02959 0.03340 0.03610 0.03746 0.04265 0.04731 0.04963 0.05265 0.05489 0.06105 0.06292 0.06542 0.06860 0.07817 0.08087 0.08208 0.08344 0.08892 0.09223 0.09406 0.09866 0.10238 0.10528 0.11003 0.11392 0.11904 0.11949 0.12524 0.12581 0.12979 0.13338 0.13450 0.14012 0.14161 0.14445 0.14830 0.15031 0.15339 0.15915 0.16055 0.16393 0.16721 0.17008 0.17097 0.17188 0.17597 0.17773 0.18062 0.18408 0.18713 0.19149 0.19421 0.19638 0.19979 0.20377 0.20499 0.20819 0.20945 0.21242 0.21455 0.21904 0.21951 0.22225 0.22511 0.22744 0.22985 0.23051 0.23520 0.23624 0.24088 0.24343 0.24462 0.24907 0.25015 0.25303 0.25361 0.25718 0.26184 0.26260 0.26413 0.26858 0.27147 0.27310 0.27538 0.27657 0.28137 0.28368 0.28847 0.29075 0.29438 0.29655 0.29959 0.30258 0.30532 0.30861 0.31153 0.31300 0.31849 0.32413 0.32671 0.32878 0.33516 0.33961 0.34314 0.34715 0.35110 0.35147 0.35602 0.35862 0.36178 0.36477 0.36803 0.37502 0.37783 0.38275 0.38506 0.39045 0.39455 0.39652 0.39852 0.40619 0.41147 0.41686 0.42194 0.42913 0.43370 0.44128 0.44879 0.45546 0.45836 0.45961 0.46596 0.47875 0.48601 0.49052 0.49667 0.50957 0.50977 0.52512 0.53021 0.53227 0.54269 0.54736 0.55035 0.55661 0.55947 0.56252 0.56416 0.57536 0.57913 0.58370 0.58984 0.59576 0.59860 0.60383 0.61244 0.61639 0.62043 0.63068 0.63327 0.64922 0.65163 0.65441 0.66116 0.66312 0.67337 0.67516 0.68153 0.68539 0.69125 0.69245 0.69668 0.70062 0.70508 0.71078 0.71373 0.71885 0.72205 0.72800 0.73248 0.73897 0.74074 0.74695 0.75302 0.75456 0.75884 0.76300 0.77212 0.77581 0.78535 0.78824 0.79311 0.79833 0.80487 0.80877 0.81573 0.81892 0.82493 0.82863 0.83893 0.84721 0.85277 0.85734 0.86438 0.86904 0.87326 0.88099 0.89661 0.90426 0.90765 0.91062 0.91830 0.92665 0.93202 0.93854 0.94979 0.95491 0.96689 0.98188 0.98669 0.99451 0.99958 1.01070 1.01578 1.02349 1.03588 1.04611 1.05435 1.06651 1.07040 1.08044 1.08760 1.09182 1.09767 1.11433 1.11738 1.12716 1.13143 1.15131 1.15950 1.16890 1.18468 1.19947 1.20594 1.21359 1.22420 1.24018 1.24798 1.24964 1.26212 1.27589 1.28650 1.29389 1.31404 1.32265 1.33048 1.33609 1.34766 1.37164 1.38254 1.39353 1.40101 1.41323 1.43216 1.44348 1.45230 1.46210 1.47325 1.47514 1.47826 1.48716 1.49513 1.49810 1.51055 1.51204 1.52904 1.53190 1.53596 1.54131 1.54160 1.55027 1.55402 1.55992 1.56393 1.56963 1.57351 1.58247 1.58474 1.59083 1.59357 1.60124 1.60586 1.60903 1.61499 1.61958 1.63108 1.63912 1.64277 1.65045 1.65979 1.66354 1.66904 1.67866 1.68545 1.68684 1.69656 1.70180 1.70798 1.71245 1.71818 1.72607 1.73137 1.75002 1.75207 1.76249 1.76668 1.77474 1.77950 1.78396 1.79220 1.79814 1.81303 1.81950 1.83379 1.83718 1.84255 1.85507 1.86026 1.86486 1.86830 1.88594 1.89408 1.90665 1.91622 1.92615 1.93414 1.94561 1.94915 1.95591 1.96294 1.96759 1.97497 1.98481 1.99123 1.99973 2.00838 2.02544 2.04175 2.04919 2.05942 2.06131 2.07925 2.09125 2.09701 2.10596 2.12132 2.12719 2.14236 2.14423 2.15402 2.16186 2.16951 2.17772 2.18713 2.19820 2.20453 2.21146 2.23263 2.23716 2.25526 2.26910 2.27862 2.28226 2.30744 2.32168 2.33091 2.35295 2.37637 2.40823 2.41325 2.41893 2.42930 2.44177 2.44915 2.48038 2.48124 2.49127 2.49383 2.50365 2.50531 2.51829 2.53630 2.54059 2.54724 2.54958 2.56223 2.56646 2.57023 2.58242 2.58903 2.59766 2.60751 2.61405 2.62855 2.63629 2.65238 2.66064 2.67462 2.68226 2.68944 2.69652 2.70888 2.71732 2.73017 2.73794 2.74446 2.74660 2.75471 2.76363 2.77018 2.78134 2.78612 2.79616 2.80195 2.81358 2.81885 2.82462 2.83862 2.84078 2.86096 2.87970 2.88330 2.88892 2.90761 2.91200 2.92106 2.92859 2.94703 2.95527 2.96432 2.98083 2.98309 2.99523 2.99860 3.02202 3.03731 3.03801 3.04481 3.06357 3.07825 3.09851 3.11236 3.12481 3.14236 3.17157 3.19241 3.22074 3.23239 3.24055 3.26175 3.27055 3.28394 3.28485 3.32323 3.34547 3.38328 3.40336 3.41949 3.45960 3.46512 3.48543 3.51147 3.55402 3.56633 3.58855 3.64226 3.68458 3.69448 3.72530 3.75229 3.76911 3.77400 3.78091 3.79122 3.80036 3.81213 3.82133 3.83109 3.83777 3.84070 3.84530 3.85128 3.85538 3.87311 3.89043 3.90538 3.93272 4.01119 4.02006 4.02624 4.04753 4.04994 4.08501 4.09784 4.14592 4.16479 4.23358 4.26211 4.29450 4.31738 4.34271 4.39241 4.44566 4.45637 4.65073 4.75783 4.80921 4.87129 4.88677 4.99431 5.10519 5.13190 5.22444 5.45913 5.79570 6.36168 6.36870 6.41725 6.44102 6.56425 6.68876 23.61039 23.68022 23.79716 23.85479 23.89010 23.89760 23.94215 23.94597 23.96786 23.97709 23.98275 23.99395 24.01740 24.02391 24.08866 24.10284 24.13309 24.18953 35.52900 35.59819 35.65691 50.02820 66.77182 66.82651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.134614 -0.165092 -0.458481 -0.310240 0.199828 -0.246047 0.741050 -0.926783 0.320922 0.263849 0.249725 -0.540720 -0.635272 -0.896960 -0.004708 -0.443375 -0.104480 -0.279060 -0.119586 0.436735 -0.014783 -0.523740 -0.013418 -0.306513 0.154802 0.171960 0.215168 0.153029 0.155203 0.158464 0.156106 0.155093 0.157688 0.162733 0.176610 0.165230 0.155145 0.163401 0.163560 0.388096 0.215033 0.241352 0.193427 0.206463 0.203199 -0.00000 -4.01317916e+00 2.04850046e-01 -1.98324168e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2005 0.5207 -5.0409 11.3900 -172.4144 -142.8428 -128.2670 0.9465 -0.3577 -3.0541 -24.5730 4.9986 19.5744 0.9465 -0.3577 -3.0541 -94.4883 3.9070 -39.3914 -41.9968 1.6945 -16.4746 17.5255 17.2646 -21.3278 -13.0938 -5782.9429 -2160.3130 -1642.0120 -35.5053 129.8401 143.0406 15.4988 7.1941 -74.1892 -1423.4388 -1161.1770 -618.7514 20.4280 1.8668 34.6917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1138.1247151 2.302E-9 5.939E-6 -14.8651152,4.1112435,10.7538717,6.791913,-7.2278025,-3.2059694 C01 [X(C18H21F2N3O1)] 3.1759783 -2.1502162 2.3174447 0.000011692 0.000023719 -0.000000251 0.000014189 -0.000008787 -0.000002963 0.000005597 -0.000002164 0.000004909 0.000008300 -0.000006943 0.000004548 -0.000000586 -0.000006508 0.000001182 -0.000003936 -0.000002774 -0.000008346 -0.000005352 0.000003163 0.000002780 0.000001806 0.000000993 0.000000147 -0.000003445 -0.000000614 0.000001895 -0.000000799 0.000003375 0.000000662 0.000006491 0.000001048 0.000003065 0.000000648 0.000003524 -0.000000791 0.000002337 0.000000855 -0.000005617 0.000001423 -0.000000411 0.000002333 -0.000009240 0.000002205 -0.000010466 0.000001753 0.000002038 0.000000515 0.000006556 0.000001349 0.000000542 0.000002810 0.000002158 -0.000001067 -0.000002154 -0.000000148 -0.000009946 -0.000002144 -0.000011467 -0.000004562 -0.000003386 0.000007539 0.000002277 0.000003782 0.000009221 0.000017465 -0.000034723 -0.000026401 0.000002640 0.000003757 -0.000005670 -0.000007335 -0.000001595 0.000003036 0.000000705 -0.000002584 0.000001948 -0.000000036 0.000000132 -0.000000291 -0.000001052 -0.000000268 0.000004161 0.000000277 -0.000000220 0.000004293 0.000000415 -0.000001521 0.000003594 0.000000997 -0.000000805 0.000001868 0.000001275 -0.000002603 0.000001949 0.000001360 -0.000000185 0.000000992 0.000000193 -0.000002297 0.000000351 -0.000000243 -0.000001706 0.000000212 -0.000000573 -0.000001244 0.000001255 -0.000000592 0.000001843 0.000002581 -0.000000378 0.000003813 -0.000000420 -0.000000207 0.000003327 0.000001668 -0.000000454 0.000000794 -0.000001709 0.000001092 -0.000001105 -0.000003797 -0.000002422 0.000001713 -0.000002198 0.000002784 0.000001702 -0.000002747 0.000002608 -0.000002383 -0.000001539 -0.000000508 -0.000000185 -0.000004503 0.000001144 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2082,2.848,-.9492;-4.2273,2.0018,-.6892;-2.3003,-1.068,-2.4796;-.2515,-1.735,-1.7977;-1.7717,-.0666,1.8904;-2.4123,.9639,1.3021;3.0512,.569,.9694;2.5093,1.5087,-.1346;1.2326,.8364,-.6907;2.5844,-.7855,.4552;1.5211,-.6391,-.4493;4.5699,.6752,1.1339;2.3564,.8515,2.32;.9285,1.2567,-2.131;.889,-1.7877,-.9371;3.061,-2.0396,.8203;1.3795,-3.0527,-.5894;2.4646,-3.1786,.273;-1.4411,-1.1222,-1.5816;-1.6917,-.5171,-.26;-2.3783,.6916,-.001;-1.3124,-.9657,.9993;-2.9221,1.6568,-.9947;-1.5771,-.0849,3.3354;3.2498,1.5781,-.9396;2.3185,2.52,.2329;.3838,1.1267,-.0623;4.9339,-.0035,1.9109;5.0838,.4321,.1993;4.8488,1.6935,1.4222;2.6666,.1203,3.0722;2.6211,1.8501,2.6813;1.2676,.7973,2.2272;.9151,2.3487,-2.1969;-.039,.8971,-2.4837;1.6997,.8863,-2.8134;3.8883,-2.1346,1.5149;.8904,-3.9335,-.9901;2.8316,-4.1654,.5318;-.1963,-2.2521,-2.6687;-.7707,-1.8431,1.3112;-2.8949,1.2887,-2.0168;-1.0769,-1.0137,3.6011;-.9589,.7632,3.631;-2.5436,-.0298,3.8361; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization inpyrfluxam CONF19 water EM64L-G16RevC.01 129 C1[X(C18H21F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2082,2.848,-.9492;-4.2273,2.0018,-.6892;-2.3003,-1.068,-2.4796;-.2515,-1.735,-1.7977;-1.7717,-.0666,1.8904;-2.4123,.9639,1.3021;3.0512,.569,.9694;2.5093,1.5087,-.1346;1.2326,.8364,-.6907;2.5844,-.7855,.4552;1.5211,-.6391,-.4493;4.5699,.6752,1.1339;2.3564,.8515,2.32;.9285,1.2567,-2.131;.889,-1.7877,-.9371;3.061,-2.0396,.8203;1.3795,-3.0527,-.5894;2.4646,-3.1786,.273;-1.4411,-1.1222,-1.5816;-1.6917,-.5171,-.26;-2.3783,.6916,-.001;-1.3124,-.9657,.9993;-2.9221,1.6568,-.9947;-1.5771,-.0849,3.3354;3.2498,1.5781,-.9396;2.3185,2.52,.2329;.3838,1.1267,-.0623;4.9339,-.0035,1.9109;5.0838,.4321,.1993;4.8488,1.6935,1.4222;2.6666,.1203,3.0722;2.6211,1.8501,2.6813;1.2676,.7973,2.2272;.9151,2.3487,-2.1969;-.039,.8971,-2.4837;1.6997,.8863,-2.8134;3.8883,-2.1346,1.5149;.8904,-3.9335,-.9901;2.8316,-4.1654,.5318;-.1963,-2.2521,-2.6687;-.7707,-1.8431,1.3112;-2.8949,1.2887,-2.0168;-1.0769,-1.0137,3.6011;-.9589,.7632,3.631;-2.5436,-.0298,3.8361; Optimization inpyrfluxam CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/CONF19/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 15 19 40 6 22 24 21 8 10 12 13 9 25 26 11 14 27 11 16 15 28 29 30 31 32 33 34 35 36 17 18 37 18 38 39 20 21 22 23 41 42 43 44 45 1.3895 1.3842 1.244 1.4297 1.3556 1.0143 1.3485 1.3466 1.4582 1.3317 1.5477 1.5222 1.5313 1.5449 1.5464 1.096 1.0927 1.5227 1.5308 1.0953 1.4036 1.3904 1.3989 1.094 1.0938 1.0945 1.094 1.0945 1.094 1.0941 1.0908 1.0944 1.4006 1.3974 1.0843 1.3918 1.0842 1.0842 1.4749 1.414 1.3896 1.4882 1.0772 1.0867 1.0879 1.0903 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 15 19 6 6 22 5 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 14 7 7 11 9 9 10 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 4 4 11 10 10 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 43 43 44 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 40 40 22 24 24 21 10 12 13 12 13 13 9 25 26 25 26 26 11 14 27 14 27 27 11 16 16 10 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 38 38 17 39 39 4 20 20 21 22 22 20 23 23 20 41 41 2 21 42 21 42 42 43 44 45 44 45 45 128.3679 117.0398 114.5303 112.5602 120.3456 127.0049 104.9788 101.0648 112.4422 110.798 113.7117 108.6701 109.8484 106.3576 109.0167 112.5274 108.732 112.2798 107.8422 101.9969 112.5218 108.559 116.9264 108.2167 108.2448 110.9283 127.4972 121.5354 110.2898 130.8987 118.7777 111.2968 111.0255 110.2116 108.2217 107.7765 108.1885 110.5674 110.2853 111.3723 108.3149 107.9003 108.2991 109.459 112.9532 110.7172 107.3764 107.9914 108.1712 122.6935 117.5208 119.7845 119.0801 120.5824 120.3362 120.5717 118.9453 120.4757 120.11 120.2623 119.6175 120.7086 120.7707 118.5204 126.6743 129.2865 104.0351 111.4942 120.7582 127.5566 106.918 121.587 131.492 105.2827 110.2699 107.9542 111.0297 108.4004 113.5259 108.3023 109.5463 109.6532 109.7091 109.7937 109.8134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 40 40 15 15 40 40 22 24 6 6 24 24 6 6 6 22 22 22 5 5 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 7 7 7 25 25 25 26 26 26 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 7 7 16 16 7 7 11 11 9 9 10 10 4 4 11 11 10 10 37 37 15 15 38 38 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 11 17 11 17 3 20 3 20 21 21 20 41 20 41 43 44 45 43 44 45 20 23 9 25 26 9 25 26 9 25 26 11 16 11 16 11 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 14 27 11 14 27 11 14 27 10 15 10 15 10 15 34 35 36 34 35 36 34 35 36 9 15 9 15 18 37 18 37 4 17 4 17 18 38 18 38 17 39 17 39 16 39 16 39 21 22 21 22 6 23 6 23 5 41 5 41 1 2 42 1 2 42 -56.3567 124.0428 126.6867 -52.9138 173.7357 -6.0428 -9.2439 170.9776 1.223 178.0211 -1.0889 179.4813 -177.6285 2.9417 177.8998 -62.4722 58.1069 -5.8035 113.8246 -125.5964 -0.877 -176.22 29.9881 -87.0878 153.3211 151.5955 34.5197 -85.0715 -85.0484 157.8758 38.2846 -20.8306 161.4419 -141.5435 40.729 95.7832 -81.9443 -179.4189 -58.7957 61.063 -65.3271 55.2961 175.1548 56.6961 177.3193 -62.822 174.2444 -65.9857 54.2862 64.06 -176.1701 -55.8982 -60.9174 58.8524 179.1243 -28.3104 -154.4174 85.7983 88.955 -37.152 -156.9363 -151.7982 82.0948 -37.6895 15.539 -166.6527 138.7095 -43.4822 -98.8224 78.9859 -52.5374 -172.1153 66.4005 -170.1175 70.3045 -51.1796 67.4289 -52.149 -173.6332 3.4803 -174.6297 -178.635 3.255 177.4604 -2.9461 -0.0492 179.5443 -1.4848 178.1069 176.1697 -4.2386 -178.2851 0.7408 2.1024 -178.8717 -2.1708 178.9933 178.2346 -0.6012 1.156 179.9994 -177.8549 0.9884 -37.6064 143.2485 142.172 -36.9731 -179.0649 -4.1139 0.2531 175.204 179.779 -0.8694 0.4857 179.8373 62.5673 -53.7295 -176.1557 -111.9646 131.7387 9.3125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00079 0.00215 0.00295 0.00369 0.00395 0.00425 0.00565 0.00917 0.00958 0.01006 0.01060 0.01358 0.01645 0.01721 0.01847 0.01888 0.02281 0.02311 0.02419 0.02831 0.02913 0.03038 0.03515 0.03997 0.04126 0.04213 0.04314 0.04479 0.04514 0.04531 0.04535 0.04582 0.04613 0.04636 0.04915 0.05322 0.05581 0.05877 0.05925 0.06149 0.06931 0.07041 0.07234 0.07988 0.10274 0.10751 0.10975 0.11726 0.11814 0.11905 0.12050 0.12091 0.12197 0.12339 0.12440 0.13219 0.14299 0.14380 0.14719 0.14810 0.14994 0.15163 0.15444 0.15881 0.16273 0.17777 0.18098 0.18477 0.18761 0.18935 0.19184 0.19308 0.19972 0.20420 0.20584 0.21895 0.22515 0.22856 0.23780 0.24708 0.25697 0.26314 0.26885 0.27136 0.27777 0.29011 0.29397 0.29711 0.30942 0.32054 0.32500 0.32934 0.32970 0.33024 0.33035 0.33056 0.33182 0.33338 0.33582 0.33885 0.33942 0.34030 0.34124 0.34224 0.34722 0.34828 0.34944 0.35162 0.35631 0.35782 0.35854 0.36019 0.36769 0.37528 0.39396 0.39931 0.40975 0.41294 0.43642 0.44014 0.45146 0.45514 0.46965 0.47992 0.50180 0.55673 0.68029 0.70945 Angle between quadratic step and forces= 81.56 degrees. 1 2 0.00026316 0.00000009 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.62585 2.61568 2.35086 2.70179 2.56163 1.91680 2.54825 2.54463 2.75561 2.51657 2.92478 2.87661 2.89373 2.91937 2.92221 2.07119 2.06499 2.87756 2.89283 2.06973 2.65233 2.62745 2.64346 2.06743 2.06702 2.06828 2.06737 2.06821 2.06740 2.06755 2.06132 2.06808 2.64675 2.64069 2.04911 2.63017 2.04890 2.04880 2.78722 2.67210 2.62599 2.81232 2.03570 2.05352 2.05581 2.06037 2.05955 2.24044 2.04273 1.99893 1.96455 2.10043 2.21665 1.83223 1.76391 1.96249 1.93379 1.98464 1.89665 1.91722 1.85629 1.90270 1.96397 1.89773 1.95965 1.88220 1.78018 1.96388 1.89471 2.04075 1.88874 1.88923 1.93606 2.22525 2.12119 1.92492 2.28461 2.07306 1.94250 1.93776 1.92355 1.88883 1.88105 1.88825 1.92977 1.92484 1.94381 1.89045 1.88321 1.89018 1.91042 1.97141 1.93238 1.87407 1.88481 1.88794 2.14141 2.05112 2.09063 2.07834 2.10456 2.10026 2.10437 2.07599 2.10270 2.09632 2.09897 2.08772 2.10676 2.10785 2.06857 2.21088 2.25647 1.81576 1.94594 2.10763 2.22628 1.86607 2.12209 2.29497 1.83753 1.92457 1.88416 1.93783 1.89194 1.98140 1.89023 1.91194 1.91381 1.91479 1.91626 1.91661 -0.98361 2.16496 2.21110 -0.92352 3.03226 -0.10547 -0.16134 2.98412 0.02134 3.10705 -0.01900 3.13254 -3.10020 0.05134 3.10494 -1.09034 1.01416 -0.10129 1.98661 -2.19207 -0.01531 -3.07562 0.52339 -1.51997 2.67596 2.64584 0.60248 -1.48478 -1.48437 2.75545 0.66819 -0.36356 2.81769 -2.47040 0.71085 1.67173 -1.43020 -3.13145 -1.02618 1.06575 -1.14017 0.96510 3.05703 0.98953 3.09480 -1.09645 3.04114 -1.15167 0.94747 1.11806 -3.07475 -0.97561 -1.06321 1.02717 3.12631 -0.49411 -2.69509 1.49746 1.55256 -0.64842 -2.73905 -2.64938 1.43283 -0.65781 0.27121 -2.90864 2.42094 -0.75891 -1.72478 1.37856 -0.91695 -3.00398 1.15891 -2.96911 1.22705 -0.89325 1.17686 -0.91017 -3.03047 0.06074 -3.04786 -3.11777 0.05681 3.09727 -0.05142 -0.00086 3.13364 -0.02591 3.10855 3.07474 -0.07398 -3.11166 0.01293 0.03669 -3.12190 -0.03789 3.12402 3.11078 -0.01049 0.02018 3.14158 -3.10415 0.01725 -0.65636 2.50016 2.48137 -0.64530 -3.12527 -0.07180 0.00442 3.05789 3.13774 -0.01517 0.00848 3.13875 1.09200 -0.93776 -3.07450 -1.95415 2.29927 0.16253 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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2.10457 2.10026 2.10439 2.07598 2.10269 2.09632 2.09898 2.08771 2.10676 2.10784 2.06858 2.21089 2.25648 1.81574 1.94594 2.10763 2.22628 1.86608 2.12212 2.29493 1.83752 1.92456 1.88411 1.93786 1.89199 1.98139 1.89025 1.91192 1.91384 1.91479 1.91625 1.91659 -0.98338 2.16523 2.21129 -0.92329 3.03211 -0.10568 -0.16145 2.98395 0.02133 3.10710 -0.01901 3.13262 -3.10028 0.05135 3.10575 -1.08953 1.01496 -0.10040 1.98751 -2.19119 -0.01527 -3.07565 0.52343 -1.51993 2.67599 2.64586 0.60250 -1.48476 -1.48436 2.75547 0.66820 -0.36358 2.81761 -2.47041 0.71078 1.67172 -1.43027 -3.13143 -1.02615 1.06579 -1.14017 0.96511 3.05705 0.98956 3.09483 -1.09641 3.04112 -1.15168 0.94745 1.11804 -3.07476 -0.97563 -1.06323 1.02716 3.12629 -0.49416 -2.69514 1.49742 1.55251 -0.64847 -2.73909 -2.64943 1.43278 -0.65784 0.27125 -2.90855 2.42097 -0.75883 -1.72474 1.37865 -0.91683 -3.00384 1.15903 -2.96898 1.22719 -0.89312 1.17696 -0.91005 -3.03036 0.06072 -3.04792 -3.11772 0.05682 3.09735 -0.05136 -0.00085 3.13362 -0.02595 3.10848 3.07476 -0.07400 -3.11167 0.01292 0.03672 -3.12188 -0.03790 3.12401 3.11080 -0.01048 0.02017 3.14158 -3.10416 0.01725 -0.65628 2.50022 2.48151 -0.64518 -3.12532 -0.07178 0.00438 3.05792 3.13778 -0.01523 0.00851 3.13868 1.09165 -0.93811 -3.07492 -1.95458 2.29884 0.16203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.001970 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.826456e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 678 A 654 A 654 1032 678 88 88 2224.0615044137 45 45 45 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 -0.0566914398 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.204683 0.000000 4.205434 4.042574 0.000000 5.055015 5.567753 2.259966 0.000000 4.092568 4.118572 4.514255 4.323946 0.000000 2.942836 2.887366 4.294454 4.643529 1.348476 0.000000 6.044546 7.601374 6.573738 4.886072 4.951002 5.487859 0.000000 4.971168 6.777404 5.938936 4.572768 4.990896 5.155907 1.547728 0.000000 3.994095 5.582942 4.394127 3.168671 4.062430 4.156111 2.476851 1.546364 0.000000 6.176070 7.448344 5.705478 3.744231 4.642381 5.361391 1.522236 2.370019 2.402280 0.000000 5.130093 6.330577 4.348467 2.482238 4.079677 4.594397 2.411120 2.385134 1.522738 1.403553 0.000000 7.416457 9.081595 7.955867 6.135935 6.429521 6.990240 1.531295 2.559267 3.806934 2.556719 3.678200 0.000000 5.958939 7.329604 6.957347 5.517853 4.250682 4.877378 1.544862 2.545593 3.213603 2.491869 3.253960 2.517516 0.000000 3.710529 5.405248 3.993844 3.233226 5.021283 4.799271 3.819829 2.558927 1.530822 3.687884 2.602566 4.925162 4.691880 0.000000 5.575196 6.371684 3.615064 1.429728 4.246873 4.846034 3.723478 3.759785 2.657968 2.411879 1.398861 4.889195 4.441556 3.270315 0.000000 7.401675 8.469431 6.370020 4.233179 5.328456 6.261805 2.612870 3.715720 3.727947 1.390385 2.438130 3.121703 3.332255 4.911508 2.805324 0.000000 6.915159 7.549426 4.588310 2.419995 4.999541 5.838515 4.282677 4.721208 3.893188 2.771796 2.421769 5.200542 4.966037 4.598945 1.400601 2.416878 0.000000 7.723350 8.517331 5.893747 3.708021 5.499692 6.481052 3.856689 4.705266 4.308984 2.403024 2.803770 4.474973 4.521500 5.273596 2.425254 1.397395 1.391828 0.000000 4.092783 4.279998 1.244020 1.355555 3.643838 3.689230 5.435867 4.961999 3.432003 4.523948 3.207824 6.836438 5.791220 3.402351 2.507510 5.184586 3.559072 4.787836 0.000000 3.473639 3.599783 2.366523 2.433560 2.198475 2.269982 5.018620 4.665682 3.251072 4.343778 3.220688 6.524788 4.991627 3.675953 2.955158 5.106220 3.996223 4.964170 1.474931 0.000000 2.361875 2.368352 3.040633 3.693238 2.126058 1.331710 5.516935 4.957288 3.679090 5.197903 4.144520 7.040356 5.275391 3.973833 4.206951 6.141677 5.337289 6.205463 2.581886 1.414014 0.000000 4.375408 4.489335 3.617917 3.088843 1.346559 2.241627 4.625725 4.691921 3.546992 3.938692 3.199006 6.108396 4.301882 4.445172 3.044938 4.506875 3.758404 4.437383 2.588827 1.389613 2.209868 0.000000 1.389540 1.384156 3.164806 4.391085 3.552068 2.452624 6.381356 5.501128 4.245874 6.195843 5.030991 7.850184 6.284729 4.034694 5.137359 7.263296 6.391182 7.348854 3.203198 2.603771 1.488216 3.666741 0.000000 5.230505 5.251195 5.941691 5.552438 1.458207 2.435491 5.238972 5.592779 4.995311 5.109275 4.922366 6.573491 4.168951 6.161104 5.218817 5.626628 5.740522 5.940156 5.027030 3.623099 3.518009 2.510629 4.857165 0.000000 5.603812 7.493319 6.338533 4.896171 5.994117 6.120650 2.168462 1.096027 2.163584 2.824026 2.853970 2.618672 3.457053 2.628879 4.111232 4.027507 5.006510 4.971307 5.450555 5.410246 5.774335 5.571755 6.172687 6.658882 0.000000 4.690020 6.630753 6.447059 5.369697 5.115402 5.093653 2.210316 1.092747 2.206045 3.323617 3.328837 3.046948 2.672251 3.019277 4.687073 4.656807 5.710737 5.700637 5.540081 5.054600 5.045605 5.091266 5.451280 5.620184 1.768983 0.000000 3.235475 4.735132 4.226585 3.406541 3.143749 3.115540 2.913838 2.160775 1.095256 2.960858 2.135663 4.377025 3.105158 2.143091 3.084471 4.239286 4.328513 4.793525 3.270429 2.654994 2.796878 2.895234 3.475572 4.105816 3.031067 2.402405 0.000000 8.204957 9.731892 8.528962 6.606108 6.705894 7.434585 2.181450 3.514176 4.601455 2.872467 4.197818 1.094039 2.746275 5.828210 5.258902 2.973652 5.308760 4.342982 7.354566 6.991094 7.589933 6.385360 8.539098 6.665500 3.669256 4.002985 5.086670 0.000000 7.767197 9.484229 7.997000 6.095112 7.078552 7.595432 2.177888 2.810435 3.973317 2.792005 3.776402 1.093818 3.480209 4.834948 4.880131 3.253689 5.146648 4.461292 6.939897 6.857102 7.469329 6.595851 8.186609 7.380377 2.444213 3.465131 4.758229 1.772499 0.000000 7.533787 9.323580 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4.274247 3.357431 5.354772 3.177857 3.816779 2.837139 2.476235 3.765992 4.336908 3.778370 1.769027 1.773861 0.000000 3.400181 5.370138 4.700271 4.265815 5.455129 5.023217 4.213750 2.738659 2.157865 4.432063 3.514050 5.220376 4.972001 1.094100 4.324055 5.741553 5.654606 6.249240 4.239995 4.331314 4.291258 5.114996 4.080269 6.537574 2.761387 2.811207 2.516349 6.209481 5.176218 5.385261 5.983057 5.191935 4.701503 0.000000 3.296381 4.688555 2.995829 2.728358 4.802450 4.468737 4.645581 3.519474 2.199015 4.283757 2.988828 5.863343 5.368002 1.090804 3.234407 5.399186 4.604514 5.520851 2.618660 3.110716 3.417384 4.150109 3.332666 6.098553 3.696541 3.946119 2.468727 6.697317 5.801600 6.307251 6.228341 5.887476 4.889828 1.760611 0.000000 4.753491 6.394272 4.464388 3.421992 5.923168 5.818278 4.029484 2.866873 2.174023 3.776356 2.819195 4.885017 5.175295 1.094380 3.365659 4.859777 4.534748 5.160856 3.926355 4.471171 4.957621 5.199964 5.026237 7.034806 2.528307 3.511683 3.059034 5.794017 4.553546 5.339337 6.013451 5.654191 5.059882 1.770421 1.769769 0.000000 8.250175 9.371800 7.442580 5.317041 6.037605 7.024476 2.882286 4.230328 4.554546 2.154784 3.420201 2.916234 3.451335 5.792481 3.889539 1.084344 3.400746 2.158506 6.246237 6.074771 7.039563 5.355289 8.188659 6.114450 4.496246 5.076642 5.040289 2.406549 3.122113 3.947814 3.000328 4.340954 3.996364 6.535790 6.372103 5.713922 0.000000 7.455993 7.842758 4.539835 2.605635 5.507817 6.336101 5.364818 5.741978 4.791511 3.855889 3.397503 6.268170 6.000148 5.314185 2.146426 3.402369 1.084230 2.154867 3.699883 4.344165 5.749241 4.197333 6.766563 6.293690 5.995585 6.721778 5.169360 6.341170 6.169104 7.290482 6.007487 7.065724 5.733525 6.397077 5.140946 5.216243 4.300977 0.000000 8.762555 9.452749 6.708172 4.565028 6.311595 7.375784 4.759712 5.722246 5.391664 3.389815 3.887799 5.178399 5.347268 6.333374 3.403732 2.157586 2.145725 1.084178 5.655461 5.864969 7.142692 5.256389 8.326728 6.629355 5.943789 6.711742 5.860988 4.862418 5.130339 6.260120 4.984767 6.391510 5.472557 7.317991 6.554676 6.163712 2.491469 2.477596 0.000000 5.745897 6.185705 2.421726 1.014329 5.295523 5.569579 5.633839 5.280649 3.936069 4.431800 3.236760 6.763473 6.405814 3.723627 2.095601 4.777867 2.728966 4.073371 2.002025 3.323864 4.532403 4.044076 5.050906 6.530875 5.434630 6.124996 4.306405 7.235125 6.580987 7.599693 6.839683 7.306685 5.950712 4.756541 3.158519 3.669442 5.848017 2.612566 4.803359 0.000000 5.402102 5.543717 4.160550 3.153814 2.119734 3.251791 4.532381 4.907523 3.898841 3.620488 3.130669 5.907294 4.249418 4.934011 2.795104 3.868057 3.114249 3.650873 3.055644 2.252773 3.275788 1.077244 4.711141 2.799890 5.738972 5.453690 3.469747 6.023836 6.378751 6.640729 4.332609 5.198257 3.459155 5.720141 4.737672 5.528532 4.672584 3.524865 4.356319 4.041802 0.000000 2.010625 2.011550 2.474224 4.022251 4.285342 3.369483 6.692621 5.726817 4.358817 6.358855 5.066992 8.125662 6.824505 3.825235 4.994757 7.389138 6.257417 7.343348 2.848730 2.791947 2.164883 4.084567 1.086678 5.680576 6.245088 5.810035 3.820456 8.853599 8.324922 8.482623 7.628432 7.267282 5.964852 3.958801 2.920154 4.680497 8.378709 6.530973 8.308798 4.499402 5.039401 0.000000 6.074377 6.117562 6.202763 5.509005 2.075137 3.313493 5.145115 5.760114 5.213122 4.832603 4.826518 6.389577 4.111906 6.483281 5.005953 5.089976 5.267993 5.320319 5.196561 3.941126 4.192445 2.612833 5.626486 1.087886 6.786486 5.946459 4.487273 6.325111 7.184488 6.869550 3.947118 4.766831 3.265577 6.992185 6.461695 7.243290 5.501119 5.785731 5.884803 6.451276 2.454702 6.337692 0.000000 5.185088 5.556980 6.518548 6.017703 2.092601 2.752455 4.816940 5.173381 4.846170 5.003950 4.976480 6.067283 3.566200 6.083250 5.548857 5.649400 6.151509 6.207672 5.563962 4.161229 3.900125 3.168559 5.103833 1.090303 6.266425 5.037315 3.946594 6.186431 6.957046 6.282827 3.724301 3.860032 2.632357 6.323752 6.184956 6.972333 6.030840 6.843503 6.947314 7.025597 3.494302 5.993396 1.781092 0.000000 5.594103 5.238391 6.405081 6.316786 2.093608 2.725027 6.314929 6.607977 5.958395 6.188529 5.937776 7.642091 5.204325 7.022587 6.136510 6.674269 6.641792 6.906013 5.635584 4.212029 3.907835 3.230962 5.130743 1.089868 7.678332 6.566925 5.010502 7.721379 8.462659 7.965188 5.268056 5.616201 4.218767 7.349649 6.860940 7.941090 7.154540 7.093884 7.544188 7.263634 3.578624 6.009837 1.781661 1.783853 0.000000 C18H21F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1274,1.3176,1.7166;4.7512,.6654,.3756;2.4089,-2.6286,.453;.1671,-2.49,.2028;1.3927,1.036,-1.9794;2.3893,1.3627,-1.1318;-2.8148,1.3592,.61;-1.8427,1.2889,1.8123;-.723,.3012,1.4099;-2.6556,-.0366,.0237;-1.4474,-.6191,.4368;-4.2484,1.6884,1.0358;-2.3265,2.3913,-.4306;-.0579,-.3565,2.6217;-1.0801,-1.8587,-.0974;-3.5188,-.6923,-.847;-1.9562,-2.5328,-.9575;-3.1718,-1.9604,-1.3206;1.4199,-2.0002,.0351;1.5835,-.7038,-.649;2.5188,.3075,-.3297;.8725,-.1789,-1.7214;3.4797,.3285,.8065;.9413,1.9879,-2.9876;-2.3759,.8823,2.6793;-1.4497,2.2697,2.0908;.044,.8514,.8544;-4.9209,1.7233,.1735;-4.6306,.9416,1.7377;-4.2822,2.6666,1.5257;-2.9584,2.3655,-1.3233;-2.3657,3.4012,-.0106;-1.2974,2.1882,-.7411;.2689,.4173,3.3228;.8197,-.9476,2.3566;-.764,-1.0094,3.144;-4.452,-.2309,-1.1504;-1.6656,-3.5011,-1.3491;-3.8382,-2.4958,-1.9874;.1303,-3.4432,.5475;.0619,-.5813,-2.3057;3.5379,-.6148,1.3428;.164,1.5129,-3.5823;.539,2.8749,-2.4976;1.7775,2.2671,-3.6285; 0.3639675 0.1866338 0.1737372 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= 654 RedAO= T EigKep= 1.43D-06 NBF= 654 NBsUse= 651 1.00D-06 EigRej= 6.14D-07 NBFU= 651 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= 678 677 677 678 678 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.12471514292 -1138.12471514 1 1.133449161487e+03 -7.105805275888e+03 2.610213496432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13929 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.95D-14 1.00D-09 XBig12= 2.47D+02 6.59D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.95D-14 1.00D-09 XBig12= 4.67D+01 1.67D+00. 135 vectors produced by pass 2 Test12= 4.95D-14 1.00D-09 XBig12= 3.80D-01 9.00D-02. 135 vectors produced by pass 3 Test12= 4.95D-14 1.00D-09 XBig12= 1.67D-03 5.96D-03. 135 vectors produced by pass 4 Test12= 4.95D-14 1.00D-09 XBig12= 4.19D-06 1.62D-04. 121 vectors produced by pass 5 Test12= 4.95D-14 1.00D-09 XBig12= 7.88D-09 4.97D-06. 41 vectors produced by pass 6 Test12= 4.95D-14 1.00D-09 XBig12= 1.12D-11 2.93D-07. 3 vectors produced by pass 7 Test12= 4.95D-14 1.00D-09 XBig12= 1.43D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 840 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.469 -6.561 356.143 44.113 1.686 304.327 374.313 -5.913 368.035 48.176 2.276 311.115 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT65755.700S 2021-12-25T04:05:24.000 -24.69578 -24.69377 -19.10813 -14.41444 -14.35449 -14.35269 -10.34366 -10.29981 -10.22503 -10.22219 -10.22170 -10.20771 -10.19628 -10.18039 -10.18035 -10.17605 -10.17543 -10.17526 -10.17399 -10.17207 -10.15565 -10.15212 -10.15112 -10.14985 -1.25840 -1.20187 -1.07709 -1.05512 -0.94784 -0.87545 -0.86992 -0.82417 -0.81539 -0.78044 -0.75535 -0.74065 -0.73064 -0.70324 -0.68236 -0.67873 -0.65647 -0.62897 -0.62112 -0.60225 -0.59124 -0.57359 -0.56340 -0.55474 -0.54657 -0.53845 -0.51470 -0.50176 -0.49329 -0.48543 -0.48155 -0.47577 -0.45830 -0.45170 -0.45061 -0.43807 -0.43709 -0.43480 -0.42413 -0.42022 -0.41754 -0.41311 -0.40745 -0.40126 -0.39936 -0.39053 -0.38938 -0.38151 -0.37109 -0.36478 -0.36206 -0.35122 -0.34508 -0.33108 -0.32516 -0.32270 -0.32007 -0.30781 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2.15402 2.16186 2.16951 2.17772 2.18713 2.19820 2.20453 2.21146 2.23263 2.23716 2.25526 2.26910 2.27862 2.28226 2.30744 2.32168 2.33091 2.35295 2.37637 2.40823 2.41325 2.41893 2.42930 2.44177 2.44915 2.48038 2.48124 2.49127 2.49383 2.50365 2.50531 2.51829 2.53630 2.54059 2.54724 2.54958 2.56223 2.56646 2.57023 2.58242 2.58903 2.59766 2.60751 2.61405 2.62855 2.63629 2.65238 2.66064 2.67462 2.68226 2.68944 2.69652 2.70888 2.71732 2.73017 2.73794 2.74446 2.74660 2.75471 2.76363 2.77018 2.78134 2.78612 2.79616 2.80195 2.81358 2.81885 2.82462 2.83862 2.84078 2.86096 2.87970 2.88330 2.88892 2.90761 2.91200 2.92106 2.92859 2.94703 2.95527 2.96432 2.98083 2.98309 2.99523 2.99860 3.02202 3.03731 3.03801 3.04481 3.06357 3.07825 3.09851 3.11236 3.12481 3.14236 3.17157 3.19241 3.22074 3.23239 3.24055 3.26175 3.27055 3.28394 3.28485 3.32323 3.34547 3.38328 3.40336 3.41949 3.45960 3.46512 3.48543 3.51147 3.55402 3.56633 3.58855 3.64226 3.68458 3.69448 3.72530 3.75229 3.76911 3.77400 3.78091 3.79122 3.80036 3.81213 3.82133 3.83109 3.83777 3.84070 3.84530 3.85128 3.85538 3.87311 3.89043 3.90538 3.93272 4.01119 4.02006 4.02624 4.04753 4.04994 4.08501 4.09784 4.14592 4.16479 4.23358 4.26211 4.29450 4.31738 4.34271 4.39241 4.44566 4.45637 4.65073 4.75783 4.80921 4.87129 4.88677 4.99431 5.10519 5.13190 5.22444 5.45913 5.79570 6.36168 6.36870 6.41725 6.44102 6.56425 6.68876 23.61039 23.68022 23.79716 23.85479 23.89010 23.89760 23.94215 23.94597 23.96786 23.97709 23.98275 23.99395 24.01740 24.02391 24.08866 24.10284 24.13309 24.18953 35.52900 35.59819 35.65691 50.02820 66.77182 66.82651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.134614 -0.165092 -0.458481 -0.310240 0.199828 -0.246047 0.741050 -0.926783 0.320922 0.263849 0.249725 -0.540720 -0.635272 -0.896960 -0.004708 -0.443375 -0.104480 -0.279060 -0.119586 0.436735 -0.014783 -0.523740 -0.013418 -0.306513 0.154802 0.171960 0.215168 0.153029 0.155203 0.158464 0.156106 0.155093 0.157688 0.162733 0.176610 0.165230 0.155145 0.163401 0.163560 0.388096 0.215033 0.241352 0.193427 0.206463 0.203199 -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 F F O N N N C C C C C C C C C C C C C C C C C C -0.134614 -0.165092 -0.458481 0.077856 0.199828 -0.246047 0.741050 -0.600022 0.536090 0.263849 0.249725 -0.074025 -0.166385 -0.392387 -0.004708 -0.288230 0.058920 -0.115500 -0.119586 0.436735 -0.014783 -0.308707 0.227934 0.296577 0.00000 -4.01317905e+00 2.04850440e-01 -1.98324196e+00 3.67468547e+02 -6.56081708e+00 3.56143062e+02 4.41133397e+01 1.68570169e+00 3.04327111e+02 -5.5106 -0.0005 0.0006 0.0008 5.0595 6.6234 22.9329 33.8191 38.1950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5178 33.7128 38.0743 43.9075 69.9386 85.1944 101.4125 108.8504 126.9361 134.9624 142.3043 158.2094 188.1740 207.9053 235.2233 243.8780 259.1853 265.1387 275.5213 294.7291 300.9210 321.4632 348.4279 362.8178 368.2453 409.6637 418.5319 429.4100 436.3520 490.1627 516.2168 527.3036 548.0926 551.9671 571.2032 580.9529 610.4058 614.8407 633.9404 673.8680 697.2522 736.4680 746.4406 760.1010 771.7358 782.5305 825.4662 851.3215 871.2216 876.3718 915.2689 920.9246 929.0489 948.8788 954.7618 964.4798 991.1456 1005.9766 1017.6211 1026.7545 1031.6867 1042.1900 1070.5606 1092.3900 1096.4250 1116.8590 1146.9871 1151.0430 1155.8169 1179.0148 1181.8670 1189.4304 1210.7016 1230.4482 1241.9715 1257.3581 1282.9611 1313.6885 1320.2453 1327.9133 1342.1485 1347.0748 1360.0676 1361.3126 1376.6311 1393.6073 1408.0657 1409.3500 1430.8840 1445.3662 1449.5659 1466.1082 1471.6179 1472.1270 1475.6084 1477.3526 1480.5267 1484.5798 1486.1982 1487.8868 1491.6629 1500.6712 1512.0744 1529.3964 1566.5808 1602.6372 1622.8685 1633.8600 3013.1868 3015.9511 3021.1183 3024.4665 3031.8291 3064.1911 3077.5631 3079.9000 3082.5833 3083.1254 3085.1791 3086.2588 3109.1095 3138.5490 3166.6129 3168.5265 3168.5682 3178.7978 3190.5513 3274.3527 3554.0489 8.2064 5.5333 4.5193 5.7003 3.9926 5.9963 1.3009 2.1547 6.8255 4.5649 3.4266 4.3146 4.7328 1.4736 3.4545 1.7495 1.2211 4.1244 1.6165 1.5152 3.1981 2.6738 4.1069 4.1481 4.1865 3.2308 4.6918 4.2898 3.5749 3.6130 1.4959 3.9676 3.7820 4.4490 5.0292 4.5723 4.0949 3.6445 4.2076 4.8743 5.3818 6.3714 6.0240 2.3180 2.2930 5.1051 2.9399 2.6884 3.1263 1.7532 1.9597 1.4929 1.6921 9.5696 1.4592 2.1519 1.3426 2.5665 1.4189 7.1536 1.7497 7.7903 1.8322 1.5806 1.8550 2.1681 1.8733 1.3326 4.1915 1.3566 2.3774 1.6454 2.1247 2.3006 2.3245 1.8013 2.1370 3.5129 1.6924 1.6499 1.9572 3.8897 1.1322 1.5567 4.1914 1.2327 1.2225 1.2248 2.0838 1.6209 2.7666 1.0436 1.0493 1.4039 1.0997 1.6169 1.0908 1.1127 1.0901 1.2706 1.1574 2.2194 1.6880 7.8434 5.0237 5.9771 6.0251 6.5721 1.0354 1.0476 1.0489 1.0443 1.0756 1.0327 1.1010 1.1023 1.1020 1.1020 1.1027 1.1024 1.0987 1.1068 1.0905 1.1056 1.0869 1.0915 1.0972 1.1009 1.0762 0.0025 0.0037 0.0039 0.0065 0.0115 0.0256 0.0079 0.0150 0.0648 0.0490 0.0409 0.0636 0.0987 0.0375 0.1126 0.0613 0.0483 0.1708 0.0723 0.0775 0.1706 0.1628 0.2938 0.3217 0.3345 0.3195 0.4842 0.4660 0.4010 0.5114 0.2349 0.6500 0.6694 0.7986 0.9668 0.9092 0.8989 0.8117 0.9963 1.3041 1.5416 2.0361 1.9775 0.7890 0.8046 1.8419 1.1803 1.1480 1.3981 0.7933 0.9672 0.7460 0.8605 5.0765 0.7837 1.1794 0.7771 1.5302 0.8657 4.4434 1.0972 4.9854 1.2372 1.1113 1.3139 1.5934 1.4520 1.0403 3.2991 1.1111 1.9565 1.3715 1.8349 2.0522 2.1125 1.6779 2.0724 3.5720 1.7380 1.7141 2.0772 4.1586 1.2339 1.6996 4.6799 1.4105 1.4281 1.4334 2.5137 1.9950 3.4251 1.3217 1.3389 1.7926 1.4107 2.0792 1.4087 1.4449 1.4186 1.6572 1.5173 2.9449 2.2739 10.8093 7.2640 9.0451 9.3493 10.3367 5.5389 5.6143 5.6404 5.6284 5.8250 5.7130 6.1438 6.1608 6.1697 6.1717 6.1840 6.1867 6.2576 6.4235 6.4426 6.5398 6.4296 6.4980 6.5804 6.9545 8.0092 2.7108 0.7092 2.2101 0.2065 0.6561 2.5725 0.6857 0.4208 2.4046 7.1700 2.1601 1.7155 3.0796 1.2691 0.4467 0.3576 0.5964 8.6492 0.2128 0.4675 1.3190 1.3046 4.4429 14.7383 6.5899 5.1134 3.3351 33.6679 4.0315 25.9936 151.0735 1.7248 0.6060 5.4183 3.1118 0.5998 7.3137 13.4906 6.1951 34.6406 26.3313 25.0937 28.4217 35.3011 40.3254 103.6408 17.8831 33.2512 69.2493 33.8610 2.3272 1.0733 3.4053 383.9619 5.5828 12.3376 0.6894 73.9639 1.0077 292.9328 7.1914 16.9497 12.0507 17.5616 22.5162 1.0693 4.8767 2.8766 41.7025 3.8881 9.3092 44.8504 7.4722 1.4786 18.1796 11.0124 3.9189 47.4534 22.3798 8.9664 82.0005 49.2839 5.2760 6.7846 382.1005 10.5153 6.4433 0.3484 108.3286 18.9763 240.8319 22.8946 1.3081 44.8981 2.7264 18.9638 10.5997 19.0896 33.6792 1.4593 15.3001 43.8427 58.1352 25.5543 276.1052 1077.8561 199.5064 12.5870 56.5469 24.3431 59.7021 54.8723 53.2968 31.5880 27.5915 2.2169 45.9396 159.8047 62.9421 88.1718 52.7600 10.3701 5.5090 4.4064 2.1021 18.5323 21.0498 10.9080 140.4176 -0.21 -0.26 0.11 -0.07 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2082,2.848,-.9492;-4.2273,2.0018,-.6892;-2.3003,-1.068,-2.4796;-.2515,-1.735,-1.7977;-1.7717,-.0666,1.8904;-2.4123,.9639,1.3021;3.0512,.569,.9694;2.5093,1.5087,-.1346;1.2326,.8364,-.6907;2.5844,-.7855,.4552;1.5211,-.6391,-.4493;4.5699,.6752,1.1339;2.3564,.8515,2.32;.9285,1.2567,-2.131;.889,-1.7877,-.9371;3.061,-2.0396,.8203;1.3795,-3.0527,-.5894;2.4646,-3.1786,.273;-1.4411,-1.1222,-1.5816;-1.6917,-.5171,-.26;-2.3783,.6916,-.001;-1.3124,-.9657,.9993;-2.9221,1.6568,-.9947;-1.5771,-.0849,3.3354;3.2498,1.5781,-.9396;2.3185,2.52,.2329;.3838,1.1267,-.0623;4.9339,-.0035,1.9109;5.0838,.4321,.1993;4.8488,1.6935,1.4222;2.6666,.1203,3.0722;2.6211,1.8501,2.6813;1.2676,.7973,2.2272;.9151,2.3487,-2.1969;-.039,.8971,-2.4837;1.6997,.8863,-2.8134;3.8883,-2.1346,1.5149;.8904,-3.9335,-.9901;2.8316,-4.1654,.5318;-.1963,-2.2521,-2.6687;-.7707,-1.8431,1.3112;-2.8949,1.2887,-2.0168;-1.0769,-1.0137,3.6011;-.9589,.7632,3.631;-2.5436,-.0298,3.8361; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction inpyrfluxam CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 678 A 654 A 654 1032 678 88 88 2224.0615044137 45 45 45 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 -0.0566914398 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.204683 0.000000 4.205434 4.042574 0.000000 5.055015 5.567753 2.259966 0.000000 4.092568 4.118572 4.514255 4.323946 0.000000 2.942836 2.887366 4.294454 4.643529 1.348476 0.000000 6.044546 7.601374 6.573738 4.886072 4.951002 5.487859 0.000000 4.971168 6.777404 5.938936 4.572768 4.990896 5.155907 1.547728 0.000000 3.994095 5.582942 4.394127 3.168671 4.062430 4.156111 2.476851 1.546364 0.000000 6.176070 7.448344 5.705478 3.744231 4.642381 5.361391 1.522236 2.370019 2.402280 0.000000 5.130093 6.330577 4.348467 2.482238 4.079677 4.594397 2.411120 2.385134 1.522738 1.403553 0.000000 7.416457 9.081595 7.955867 6.135935 6.429521 6.990240 1.531295 2.559267 3.806934 2.556719 3.678200 0.000000 5.958939 7.329604 6.957347 5.517853 4.250682 4.877378 1.544862 2.545593 3.213603 2.491869 3.253960 2.517516 0.000000 3.710529 5.405248 3.993844 3.233226 5.021283 4.799271 3.819829 2.558927 1.530822 3.687884 2.602566 4.925162 4.691880 0.000000 5.575196 6.371684 3.615064 1.429728 4.246873 4.846034 3.723478 3.759785 2.657968 2.411879 1.398861 4.889195 4.441556 3.270315 0.000000 7.401675 8.469431 6.370020 4.233179 5.328456 6.261805 2.612870 3.715720 3.727947 1.390385 2.438130 3.121703 3.332255 4.911508 2.805324 0.000000 6.915159 7.549426 4.588310 2.419995 4.999541 5.838515 4.282677 4.721208 3.893188 2.771796 2.421769 5.200542 4.966037 4.598945 1.400601 2.416878 0.000000 7.723350 8.517331 5.893747 3.708021 5.499692 6.481052 3.856689 4.705266 4.308984 2.403024 2.803770 4.474973 4.521500 5.273596 2.425254 1.397395 1.391828 0.000000 4.092783 4.279998 1.244020 1.355555 3.643838 3.689230 5.435867 4.961999 3.432003 4.523948 3.207824 6.836438 5.791220 3.402351 2.507510 5.184586 3.559072 4.787836 0.000000 3.473639 3.599783 2.366523 2.433560 2.198475 2.269982 5.018620 4.665682 3.251072 4.343778 3.220688 6.524788 4.991627 3.675953 2.955158 5.106220 3.996223 4.964170 1.474931 0.000000 2.361875 2.368352 3.040633 3.693238 2.126058 1.331710 5.516935 4.957288 3.679090 5.197903 4.144520 7.040356 5.275391 3.973833 4.206951 6.141677 5.337289 6.205463 2.581886 1.414014 0.000000 4.375408 4.489335 3.617917 3.088843 1.346559 2.241627 4.625725 4.691921 3.546992 3.938692 3.199006 6.108396 4.301882 4.445172 3.044938 4.506875 3.758404 4.437383 2.588827 1.389613 2.209868 0.000000 1.389540 1.384156 3.164806 4.391085 3.552068 2.452624 6.381356 5.501128 4.245874 6.195843 5.030991 7.850184 6.284729 4.034694 5.137359 7.263296 6.391182 7.348854 3.203198 2.603771 1.488216 3.666741 0.000000 5.230505 5.251195 5.941691 5.552438 1.458207 2.435491 5.238972 5.592779 4.995311 5.109275 4.922366 6.573491 4.168951 6.161104 5.218817 5.626628 5.740522 5.940156 5.027030 3.623099 3.518009 2.510629 4.857165 0.000000 5.603812 7.493319 6.338533 4.896171 5.994117 6.120650 2.168462 1.096027 2.163584 2.824026 2.853970 2.618672 3.457053 2.628879 4.111232 4.027507 5.006510 4.971307 5.450555 5.410246 5.774335 5.571755 6.172687 6.658882 0.000000 4.690020 6.630753 6.447059 5.369697 5.115402 5.093653 2.210316 1.092747 2.206045 3.323617 3.328837 3.046948 2.672251 3.019277 4.687073 4.656807 5.710737 5.700637 5.540081 5.054600 5.045605 5.091266 5.451280 5.620184 1.768983 0.000000 3.235475 4.735132 4.226585 3.406541 3.143749 3.115540 2.913838 2.160775 1.095256 2.960858 2.135663 4.377025 3.105158 2.143091 3.084471 4.239286 4.328513 4.793525 3.270429 2.654994 2.796878 2.895234 3.475572 4.105816 3.031067 2.402405 0.000000 8.204957 9.731892 8.528962 6.606108 6.705894 7.434585 2.181450 3.514176 4.601455 2.872467 4.197818 1.094039 2.746275 5.828210 5.258902 2.973652 5.308760 4.342982 7.354566 6.991094 7.589933 6.385360 8.539098 6.665500 3.669256 4.002985 5.086670 0.000000 7.767197 9.484229 7.997000 6.095112 7.078552 7.595432 2.177888 2.810435 3.973317 2.792005 3.776402 1.093818 3.480209 4.834948 4.880131 3.253689 5.146648 4.461292 6.939897 6.857102 7.469329 6.595851 8.186609 7.380377 2.444213 3.465131 4.758229 1.772499 0.000000 7.533787 9.323580 8.599967 6.938012 6.866441 7.298660 2.168140 2.816176 4.275016 3.494061 4.474059 1.094487 2.779777 5.308910 5.776282 4.182622 6.213622 5.544621 7.517567 7.105993 7.433759 6.723884 8.138184 6.936518 2.854540 2.915440 4.739330 1.768042 1.772490 0.000000 6.883055 8.075557 7.543499 5.972748 4.596755 5.444292 2.184245 3.497977 4.090072 2.770564 3.780134 2.772667 1.094003 5.602258 4.782780 3.145048 5.013133 4.331154 6.330441 5.523113 5.934843 4.616123 7.080570 4.256836 4.308156 3.733798 4.006156 2.550357 3.767388 3.155860 0.000000 6.123655 7.634434 7.705228 6.416161 4.857583 5.293665 2.181006 2.838722 3.784995 3.450173 4.148108 2.751916 1.094452 5.135691 5.415455 4.334329 6.023003 5.577875 6.596087 5.731985 5.790639 5.121562 6.654170 4.668718 3.685197 2.556371 3.613389 3.062401 3.773031 2.563691 1.774025 0.000000 5.135852 6.336478 6.193813 4.992053 3.177611 3.798095 2.194382 2.761529 2.918420 2.716469 3.048103 3.480747 1.094018 4.395446 4.103485 3.639127 4.771574 4.589065 5.052561 4.083088 4.274247 3.357431 5.354772 3.177857 3.816779 2.837139 2.476235 3.765992 4.336908 3.778370 1.769027 1.773861 0.000000 3.400181 5.370138 4.700271 4.265815 5.455129 5.023217 4.213750 2.738659 2.157865 4.432063 3.514050 5.220376 4.972001 1.094100 4.324055 5.741553 5.654606 6.249240 4.239995 4.331314 4.291258 5.114996 4.080269 6.537574 2.761387 2.811207 2.516349 6.209481 5.176218 5.385261 5.983057 5.191935 4.701503 0.000000 3.296381 4.688555 2.995829 2.728358 4.802450 4.468737 4.645581 3.519474 2.199015 4.283757 2.988828 5.863343 5.368002 1.090804 3.234407 5.399186 4.604514 5.520851 2.618660 3.110716 3.417384 4.150109 3.332666 6.098553 3.696541 3.946119 2.468727 6.697317 5.801600 6.307251 6.228341 5.887476 4.889828 1.760611 0.000000 4.753491 6.394272 4.464388 3.421992 5.923168 5.818278 4.029484 2.866873 2.174023 3.776356 2.819195 4.885017 5.175295 1.094380 3.365659 4.859777 4.534748 5.160856 3.926355 4.471171 4.957621 5.199964 5.026237 7.034806 2.528307 3.511683 3.059034 5.794017 4.553546 5.339337 6.013451 5.654191 5.059882 1.770421 1.769769 0.000000 8.250175 9.371800 7.442580 5.317041 6.037605 7.024476 2.882286 4.230328 4.554546 2.154784 3.420201 2.916234 3.451335 5.792481 3.889539 1.084344 3.400746 2.158506 6.246237 6.074771 7.039563 5.355289 8.188659 6.114450 4.496246 5.076642 5.040289 2.406549 3.122113 3.947814 3.000328 4.340954 3.996364 6.535790 6.372103 5.713922 0.000000 7.455993 7.842758 4.539835 2.605635 5.507817 6.336101 5.364818 5.741978 4.791511 3.855889 3.397503 6.268170 6.000148 5.314185 2.146426 3.402369 1.084230 2.154867 3.699883 4.344165 5.749241 4.197333 6.766563 6.293690 5.995585 6.721778 5.169360 6.341170 6.169104 7.290482 6.007487 7.065724 5.733525 6.397077 5.140946 5.216243 4.300977 0.000000 8.762555 9.452749 6.708172 4.565028 6.311595 7.375784 4.759712 5.722246 5.391664 3.389815 3.887799 5.178399 5.347268 6.333374 3.403732 2.157586 2.145725 1.084178 5.655461 5.864969 7.142692 5.256389 8.326728 6.629355 5.943789 6.711742 5.860988 4.862418 5.130339 6.260120 4.984767 6.391510 5.472557 7.317991 6.554676 6.163712 2.491469 2.477596 0.000000 5.745897 6.185705 2.421726 1.014329 5.295523 5.569579 5.633839 5.280649 3.936069 4.431800 3.236760 6.763473 6.405814 3.723627 2.095601 4.777867 2.728966 4.073371 2.002025 3.323864 4.532403 4.044076 5.050906 6.530875 5.434630 6.124996 4.306405 7.235125 6.580987 7.599693 6.839683 7.306685 5.950712 4.756541 3.158519 3.669442 5.848017 2.612566 4.803359 0.000000 5.402102 5.543717 4.160550 3.153814 2.119734 3.251791 4.532381 4.907523 3.898841 3.620488 3.130669 5.907294 4.249418 4.934011 2.795104 3.868057 3.114249 3.650873 3.055644 2.252773 3.275788 1.077244 4.711141 2.799890 5.738972 5.453690 3.469747 6.023836 6.378751 6.640729 4.332609 5.198257 3.459155 5.720141 4.737672 5.528532 4.672584 3.524865 4.356319 4.041802 0.000000 2.010625 2.011550 2.474224 4.022251 4.285342 3.369483 6.692621 5.726817 4.358817 6.358855 5.066992 8.125662 6.824505 3.825235 4.994757 7.389138 6.257417 7.343348 2.848730 2.791947 2.164883 4.084567 1.086678 5.680576 6.245088 5.810035 3.820456 8.853599 8.324922 8.482623 7.628432 7.267282 5.964852 3.958801 2.920154 4.680497 8.378709 6.530973 8.308798 4.499402 5.039401 0.000000 6.074377 6.117562 6.202763 5.509005 2.075137 3.313493 5.145115 5.760114 5.213122 4.832603 4.826518 6.389577 4.111906 6.483281 5.005953 5.089976 5.267993 5.320319 5.196561 3.941126 4.192445 2.612833 5.626486 1.087886 6.786486 5.946459 4.487273 6.325111 7.184488 6.869550 3.947118 4.766831 3.265577 6.992185 6.461695 7.243290 5.501119 5.785731 5.884803 6.451276 2.454702 6.337692 0.000000 5.185088 5.556980 6.518548 6.017703 2.092601 2.752455 4.816940 5.173381 4.846170 5.003950 4.976480 6.067283 3.566200 6.083250 5.548857 5.649400 6.151509 6.207672 5.563962 4.161229 3.900125 3.168559 5.103833 1.090303 6.266425 5.037315 3.946594 6.186431 6.957046 6.282827 3.724301 3.860032 2.632357 6.323752 6.184956 6.972333 6.030840 6.843503 6.947314 7.025597 3.494302 5.993396 1.781092 0.000000 5.594103 5.238391 6.405081 6.316786 2.093608 2.725027 6.314929 6.607977 5.958395 6.188529 5.937776 7.642091 5.204325 7.022587 6.136510 6.674269 6.641792 6.906013 5.635584 4.212029 3.907835 3.230962 5.130743 1.089868 7.678332 6.566925 5.010502 7.721379 8.462659 7.965188 5.268056 5.616201 4.218767 7.349649 6.860940 7.941090 7.154540 7.093884 7.544188 7.263634 3.578624 6.009837 1.781661 1.783853 0.000000 C18H21F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1274,1.3176,1.7166;4.7512,.6654,.3756;2.4089,-2.6286,.453;.1671,-2.49,.2028;1.3927,1.036,-1.9794;2.3893,1.3627,-1.1318;-2.8148,1.3592,.61;-1.8427,1.2889,1.8123;-.723,.3012,1.4099;-2.6556,-.0366,.0237;-1.4474,-.6191,.4368;-4.2484,1.6884,1.0358;-2.3265,2.3913,-.4306;-.0579,-.3565,2.6217;-1.0801,-1.8587,-.0974;-3.5188,-.6923,-.847;-1.9562,-2.5328,-.9575;-3.1718,-1.9604,-1.3206;1.4199,-2.0002,.0351;1.5835,-.7038,-.649;2.5188,.3075,-.3297;.8725,-.1789,-1.7214;3.4797,.3285,.8065;.9413,1.9879,-2.9876;-2.3759,.8823,2.6793;-1.4497,2.2697,2.0908;.044,.8514,.8544;-4.9209,1.7233,.1735;-4.6306,.9416,1.7377;-4.2822,2.6666,1.5257;-2.9584,2.3655,-1.3233;-2.3657,3.4012,-.0106;-1.2974,2.1882,-.7411;.2689,.4173,3.3228;.8197,-.9476,2.3566;-.764,-1.0094,3.144;-4.452,-.2309,-1.1504;-1.6656,-3.5011,-1.3491;-3.8382,-2.4958,-1.9874;.1303,-3.4432,.5475;.0619,-.5813,-2.3057;3.5379,-.6148,1.3428;.164,1.5129,-3.5823;.539,2.8749,-2.4976;1.7775,2.2671,-3.6285; 0.3639675 0.1866338 0.1737372 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= 654 RedAO= T EigKep= 1.43D-06 NBF= 654 NBsUse= 651 1.00D-06 EigRej= 6.14D-07 NBFU= 651 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= 678 677 677 678 678 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.12471514278 -1138.12471514 1 1.133449162147e+03 -7.105805274818e+03 2.610213494702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 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. PT473.600S 2021-12-25T04:06:25.000 -24.69578 -24.69377 -19.10813 -14.41444 -14.35449 -14.35269 -10.34366 -10.29981 -10.22503 -10.22219 -10.22170 -10.20771 -10.19628 -10.18039 -10.18035 -10.17605 -10.17543 -10.17526 -10.17399 -10.17207 -10.15565 -10.15212 -10.15112 -10.14985 -1.25840 -1.20187 -1.07709 -1.05512 -0.94784 -0.87545 -0.86992 -0.82417 -0.81539 -0.78044 -0.75535 -0.74065 -0.73064 -0.70324 -0.68236 -0.67873 -0.65647 -0.62897 -0.62112 -0.60225 -0.59124 -0.57359 -0.56340 -0.55474 -0.54657 -0.53845 -0.51470 -0.50176 -0.49329 -0.48543 -0.48155 -0.47577 -0.45830 -0.45170 -0.45061 -0.43807 -0.43709 -0.43480 -0.42413 -0.42022 -0.41754 -0.41311 -0.40745 -0.40126 -0.39936 -0.39053 -0.38938 -0.38151 -0.37109 -0.36478 -0.36206 -0.35122 -0.34508 -0.33108 -0.32516 -0.32270 -0.32007 -0.30781 -0.29615 -0.29020 -0.28014 -0.26860 -0.24402 -0.24089 -0.04121 -0.02582 -0.01542 -0.01107 0.00554 0.01495 0.01650 0.01915 0.02959 0.03340 0.03610 0.03746 0.04265 0.04731 0.04963 0.05265 0.05489 0.06105 0.06292 0.06542 0.06860 0.07817 0.08087 0.08208 0.08344 0.08892 0.09223 0.09406 0.09866 0.10238 0.10528 0.11003 0.11392 0.11904 0.11949 0.12524 0.12581 0.12979 0.13338 0.13450 0.14012 0.14161 0.14445 0.14830 0.15031 0.15339 0.15915 0.16055 0.16393 0.16721 0.17008 0.17097 0.17188 0.17597 0.17773 0.18062 0.18408 0.18713 0.19149 0.19421 0.19638 0.19979 0.20377 0.20499 0.20819 0.20945 0.21242 0.21455 0.21904 0.21951 0.22225 0.22511 0.22744 0.22985 0.23051 0.23520 0.23624 0.24088 0.24343 0.24462 0.24907 0.25015 0.25303 0.25361 0.25718 0.26184 0.26260 0.26413 0.26858 0.27147 0.27310 0.27538 0.27657 0.28137 0.28368 0.28847 0.29075 0.29438 0.29655 0.29959 0.30258 0.30532 0.30861 0.31153 0.31300 0.31849 0.32413 0.32671 0.32878 0.33516 0.33961 0.34314 0.34715 0.35110 0.35147 0.35602 0.35862 0.36178 0.36477 0.36803 0.37502 0.37783 0.38275 0.38506 0.39045 0.39455 0.39652 0.39852 0.40619 0.41147 0.41686 0.42194 0.42913 0.43370 0.44128 0.44879 0.45546 0.45836 0.45961 0.46596 0.47875 0.48601 0.49052 0.49667 0.50957 0.50977 0.52512 0.53021 0.53227 0.54269 0.54736 0.55035 0.55661 0.55947 0.56252 0.56416 0.57536 0.57913 0.58370 0.58984 0.59576 0.59860 0.60383 0.61244 0.61639 0.62043 0.63068 0.63327 0.64922 0.65163 0.65441 0.66116 0.66312 0.67337 0.67516 0.68153 0.68539 0.69125 0.69245 0.69668 0.70062 0.70508 0.71078 0.71373 0.71885 0.72205 0.72800 0.73248 0.73897 0.74074 0.74695 0.75302 0.75456 0.75884 0.76300 0.77212 0.77581 0.78535 0.78824 0.79311 0.79833 0.80487 0.80877 0.81573 0.81892 0.82493 0.82863 0.83893 0.84721 0.85277 0.85734 0.86438 0.86904 0.87326 0.88099 0.89661 0.90426 0.90765 0.91062 0.91830 0.92665 0.93202 0.93854 0.94979 0.95491 0.96689 0.98188 0.98669 0.99451 0.99958 1.01070 1.01578 1.02349 1.03588 1.04611 1.05435 1.06651 1.07040 1.08044 1.08760 1.09182 1.09767 1.11433 1.11738 1.12716 1.13143 1.15131 1.15950 1.16890 1.18468 1.19947 1.20594 1.21359 1.22420 1.24018 1.24798 1.24964 1.26212 1.27589 1.28650 1.29389 1.31404 1.32265 1.33048 1.33609 1.34766 1.37164 1.38254 1.39353 1.40101 1.41323 1.43216 1.44348 1.45230 1.46210 1.47325 1.47514 1.47826 1.48716 1.49513 1.49810 1.51055 1.51204 1.52904 1.53190 1.53596 1.54131 1.54160 1.55027 1.55402 1.55992 1.56393 1.56963 1.57351 1.58247 1.58474 1.59083 1.59357 1.60124 1.60586 1.60903 1.61499 1.61958 1.63108 1.63912 1.64277 1.65045 1.65979 1.66354 1.66904 1.67866 1.68545 1.68684 1.69656 1.70180 1.70798 1.71245 1.71818 1.72607 1.73137 1.75002 1.75207 1.76249 1.76668 1.77474 1.77950 1.78396 1.79220 1.79814 1.81303 1.81950 1.83379 1.83718 1.84255 1.85507 1.86026 1.86486 1.86830 1.88594 1.89408 1.90665 1.91622 1.92615 1.93414 1.94561 1.94915 1.95591 1.96294 1.96759 1.97497 1.98481 1.99123 1.99973 2.00838 2.02544 2.04175 2.04919 2.05942 2.06131 2.07925 2.09125 2.09701 2.10596 2.12132 2.12719 2.14236 2.14423 2.15402 2.16186 2.16951 2.17772 2.18713 2.19820 2.20453 2.21146 2.23263 2.23716 2.25526 2.26910 2.27862 2.28226 2.30744 2.32168 2.33091 2.35295 2.37637 2.40823 2.41325 2.41893 2.42930 2.44177 2.44915 2.48038 2.48124 2.49127 2.49383 2.50365 2.50531 2.51829 2.53630 2.54059 2.54724 2.54958 2.56223 2.56646 2.57023 2.58242 2.58903 2.59766 2.60751 2.61405 2.62855 2.63629 2.65238 2.66064 2.67462 2.68226 2.68944 2.69652 2.70888 2.71732 2.73017 2.73794 2.74446 2.74660 2.75471 2.76363 2.77018 2.78134 2.78612 2.79616 2.80195 2.81358 2.81885 2.82462 2.83862 2.84078 2.86096 2.87970 2.88330 2.88892 2.90761 2.91200 2.92106 2.92859 2.94703 2.95527 2.96432 2.98083 2.98309 2.99523 2.99860 3.02202 3.03731 3.03801 3.04481 3.06357 3.07825 3.09851 3.11236 3.12481 3.14236 3.17157 3.19241 3.22074 3.23239 3.24055 3.26175 3.27055 3.28394 3.28485 3.32323 3.34547 3.38328 3.40336 3.41949 3.45960 3.46512 3.48543 3.51147 3.55402 3.56633 3.58855 3.64226 3.68458 3.69448 3.72530 3.75229 3.76911 3.77400 3.78091 3.79122 3.80036 3.81213 3.82133 3.83109 3.83777 3.84070 3.84530 3.85128 3.85538 3.87311 3.89043 3.90538 3.93272 4.01119 4.02006 4.02624 4.04753 4.04994 4.08501 4.09784 4.14592 4.16479 4.23358 4.26211 4.29450 4.31738 4.34271 4.39241 4.44566 4.45637 4.65073 4.75783 4.80921 4.87129 4.88677 4.99431 5.10519 5.13190 5.22444 5.45913 5.79570 6.36168 6.36870 6.41725 6.44102 6.56425 6.68876 23.61039 23.68022 23.79716 23.85479 23.89010 23.89760 23.94215 23.94597 23.96786 23.97709 23.98275 23.99395 24.01740 24.02391 24.08866 24.10284 24.13309 24.18953 35.52900 35.59819 35.65691 50.02820 66.77182 66.82651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.134614 -0.165092 -0.458481 -0.310240 0.199828 -0.246047 0.741050 -0.926783 0.320922 0.263849 0.249725 -0.540720 -0.635272 -0.896960 -0.004708 -0.443375 -0.104480 -0.279060 -0.119586 0.436735 -0.014783 -0.523739 -0.013418 -0.306513 0.154802 0.171960 0.215168 0.153029 0.155203 0.158464 0.156106 0.155093 0.157688 0.162733 0.176610 0.165230 0.155145 0.163401 0.163560 0.388096 0.215033 0.241352 0.193427 0.206463 0.203199 -0.00000 -10.2005 0.5207 -5.0409 11.3900 -172.4144 -142.8428 -128.2670 0.9465 -0.3577 -3.0541 -24.5730 4.9986 19.5744 0.9465 -0.3577 -3.0541 -94.4883 3.9070 -39.3914 -41.9968 1.6945 -16.4746 17.5255 17.2646 -21.3278 -13.0938 -5782.9429 -2160.3130 -1642.0120 -35.5053 129.8401 143.0406 15.4988 7.1941 -74.1892 -1423.4388 -1161.1770 -618.7514 20.4280 1.8668 34.6917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2021-12-25T00:00:00.000 0 Wavefunction inpyrfluxamCONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1138.1247151 RMSD=4.080e-09 Dipole=3.1759783,-2.1502163,2.3174442 Quadrupole=-14.8651143,4.1112436,10.7538708,6.7919134,-7.2277992,-3.2059703 PG=C01 [X(C18H21F2N3O1)] 0 -2.2082109172 2.8480373316 -0.9492254426 0 -4.2273346614 2.001781974 -0.6891892038 0 -2.3003060684 -1.0679789631 -2.4795894387 0 -0.2515066052 -1.7350294909 -1.7977467488 0 -1.7716819341 -0.0666426085 1.8903508052 0 -2.4123107316 0.9638771477 1.30212281 0 3.0512037965 0.569018794 0.9694122773 0 2.5093181294 1.5087196759 -0.1345731381 0 1.2326251872 0.8364169761 -0.6907271108 0 2.5843613711 -0.7855292927 0.4551553404 0 1.5210792761 -0.6391221807 -0.4492545342 0 4.5699381768 0.6751784231 1.1338521611 0 2.3563579444 0.851519384 2.3199603523 0 0.9285124887 1.256669118 -2.1309772183 0 0.888983687 -1.7876983003 -0.9371487351 0 3.0610191127 -2.0395749148 0.8203111193 0 1.3794722554 -3.0526812415 -0.5894097241 0 2.4646202078 -3.1786469901 0.2730117268 0 -1.4411307649 -1.122179142 -1.5815551022 0 -1.6917280286 -0.5171317778 -0.2599880285 0 -2.3783312753 0.6915610729 -0.0010048651 0 -1.3123928288 -0.9657313485 0.999331926 0 -2.9221357784 1.6567916232 -0.9946820328 0 -1.5771179189 -0.0848541795 3.3354044173 0 3.2498042983 1.5781217042 -0.9396438316 0 2.3185093018 2.5199757043 0.2329181007 0 0.3838148721 1.1266600883 -0.0623443955 0 4.9338830807 -0.0035138669 1.9109254802 0 5.0838011112 0.432113603 0.1993453189 0 4.8487953732 1.6935078543 1.4222016978 0 2.6666177828 0.1202547154 3.0721797095 0 2.621108089 1.8500904139 2.6813297352 0 1.2676289866 0.7972548632 2.2272202927 0 0.9151180655 2.3486984883 -2.1969057616 0 -0.0390320415 0.8971206656 -2.4837332606 0 1.6997291036 0.8862621179 -2.8133923004 0 3.8882997155 -2.1345597788 1.5148513127 0 0.8903878218 -3.9334698422 -0.990113468 0 2.831624954 -4.1654453207 0.5318150837 0 -0.1962696037 -2.252056761 -2.668662786 0 -0.7707363851 -1.8431311717 1.311152956 0 -2.8948830716 1.2887251976 -2.0167649417 0 -1.0769339649 -1.0136827403 3.6010919897 0 -0.9589496273 0.76324579 3.6309630153 0 -2.5435932172 -0.0298176851 3.8361128241 Gaussian 16 25-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H21F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2082,2.848,-.9492;-4.2273,2.0018,-.6892;-2.3003,-1.068,-2.4796;-.2515,-1.735,-1.7977;-1.7717,-.0666,1.8904;-2.4123,.9639,1.3021;3.0512,.569,.9694;2.5093,1.5087,-.1346;1.2326,.8364,-.6907;2.5844,-.7855,.4552;1.5211,-.6391,-.4493;4.5699,.6752,1.1339;2.3564,.8515,2.32;.9285,1.2567,-2.131;.889,-1.7877,-.9371;3.061,-2.0396,.8203;1.3795,-3.0527,-.5894;2.4646,-3.1786,.273;-1.4411,-1.1222,-1.5816;-1.6917,-.5171,-.26;-2.3783,.6916,-.001;-1.3124,-.9657,.9993;-2.9221,1.6568,-.9947;-1.5771,-.0849,3.3354;3.2498,1.5781,-.9396;2.3185,2.52,.2329;.3838,1.1267,-.0623;4.9339,-.0035,1.9109;5.0838,.4321,.1993;4.8488,1.6935,1.4222;2.6666,.1203,3.0722;2.6211,1.8501,2.6813;1.2676,.7973,2.2272;.9151,2.3487,-2.1969;-.039,.8971,-2.4837;1.6997,.8863,-2.8134;3.8883,-2.1346,1.5149;.8904,-3.9335,-.9901;2.8316,-4.1654,.5318;-.1963,-2.2521,-2.6687;-.7707,-1.8431,1.3112;-2.8949,1.2887,-2.0168;-1.0769,-1.0137,3.6011;-.9589,.7632,3.631;-2.5436,-.0298,3.8361; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 inpyrfluxam CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 678 A 654 A 654 1032 678 88 88 2224.0615044137 45 45 45 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 -0.0566914398 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.204683 0.000000 4.205434 4.042574 0.000000 5.055015 5.567753 2.259966 0.000000 4.092568 4.118572 4.514255 4.323946 0.000000 2.942836 2.887366 4.294454 4.643529 1.348476 0.000000 6.044546 7.601374 6.573738 4.886072 4.951002 5.487859 0.000000 4.971168 6.777404 5.938936 4.572768 4.990896 5.155907 1.547728 0.000000 3.994095 5.582942 4.394127 3.168671 4.062430 4.156111 2.476851 1.546364 0.000000 6.176070 7.448344 5.705478 3.744231 4.642381 5.361391 1.522236 2.370019 2.402280 0.000000 5.130093 6.330577 4.348467 2.482238 4.079677 4.594397 2.411120 2.385134 1.522738 1.403553 0.000000 7.416457 9.081595 7.955867 6.135935 6.429521 6.990240 1.531295 2.559267 3.806934 2.556719 3.678200 0.000000 5.958939 7.329604 6.957347 5.517853 4.250682 4.877378 1.544862 2.545593 3.213603 2.491869 3.253960 2.517516 0.000000 3.710529 5.405248 3.993844 3.233226 5.021283 4.799271 3.819829 2.558927 1.530822 3.687884 2.602566 4.925162 4.691880 0.000000 5.575196 6.371684 3.615064 1.429728 4.246873 4.846034 3.723478 3.759785 2.657968 2.411879 1.398861 4.889195 4.441556 3.270315 0.000000 7.401675 8.469431 6.370020 4.233179 5.328456 6.261805 2.612870 3.715720 3.727947 1.390385 2.438130 3.121703 3.332255 4.911508 2.805324 0.000000 6.915159 7.549426 4.588310 2.419995 4.999541 5.838515 4.282677 4.721208 3.893188 2.771796 2.421769 5.200542 4.966037 4.598945 1.400601 2.416878 0.000000 7.723350 8.517331 5.893747 3.708021 5.499692 6.481052 3.856689 4.705266 4.308984 2.403024 2.803770 4.474973 4.521500 5.273596 2.425254 1.397395 1.391828 0.000000 4.092783 4.279998 1.244020 1.355555 3.643838 3.689230 5.435867 4.961999 3.432003 4.523948 3.207824 6.836438 5.791220 3.402351 2.507510 5.184586 3.559072 4.787836 0.000000 3.473639 3.599783 2.366523 2.433560 2.198475 2.269982 5.018620 4.665682 3.251072 4.343778 3.220688 6.524788 4.991627 3.675953 2.955158 5.106220 3.996223 4.964170 1.474931 0.000000 2.361875 2.368352 3.040633 3.693238 2.126058 1.331710 5.516935 4.957288 3.679090 5.197903 4.144520 7.040356 5.275391 3.973833 4.206951 6.141677 5.337289 6.205463 2.581886 1.414014 0.000000 4.375408 4.489335 3.617917 3.088843 1.346559 2.241627 4.625725 4.691921 3.546992 3.938692 3.199006 6.108396 4.301882 4.445172 3.044938 4.506875 3.758404 4.437383 2.588827 1.389613 2.209868 0.000000 1.389540 1.384156 3.164806 4.391085 3.552068 2.452624 6.381356 5.501128 4.245874 6.195843 5.030991 7.850184 6.284729 4.034694 5.137359 7.263296 6.391182 7.348854 3.203198 2.603771 1.488216 3.666741 0.000000 5.230505 5.251195 5.941691 5.552438 1.458207 2.435491 5.238972 5.592779 4.995311 5.109275 4.922366 6.573491 4.168951 6.161104 5.218817 5.626628 5.740522 5.940156 5.027030 3.623099 3.518009 2.510629 4.857165 0.000000 5.603812 7.493319 6.338533 4.896171 5.994117 6.120650 2.168462 1.096027 2.163584 2.824026 2.853970 2.618672 3.457053 2.628879 4.111232 4.027507 5.006510 4.971307 5.450555 5.410246 5.774335 5.571755 6.172687 6.658882 0.000000 4.690020 6.630753 6.447059 5.369697 5.115402 5.093653 2.210316 1.092747 2.206045 3.323617 3.328837 3.046948 2.672251 3.019277 4.687073 4.656807 5.710737 5.700637 5.540081 5.054600 5.045605 5.091266 5.451280 5.620184 1.768983 0.000000 3.235475 4.735132 4.226585 3.406541 3.143749 3.115540 2.913838 2.160775 1.095256 2.960858 2.135663 4.377025 3.105158 2.143091 3.084471 4.239286 4.328513 4.793525 3.270429 2.654994 2.796878 2.895234 3.475572 4.105816 3.031067 2.402405 0.000000 8.204957 9.731892 8.528962 6.606108 6.705894 7.434585 2.181450 3.514176 4.601455 2.872467 4.197818 1.094039 2.746275 5.828210 5.258902 2.973652 5.308760 4.342982 7.354566 6.991094 7.589933 6.385360 8.539098 6.665500 3.669256 4.002985 5.086670 0.000000 7.767197 9.484229 7.997000 6.095112 7.078552 7.595432 2.177888 2.810435 3.973317 2.792005 3.776402 1.093818 3.480209 4.834948 4.880131 3.253689 5.146648 4.461292 6.939897 6.857102 7.469329 6.595851 8.186609 7.380377 2.444213 3.465131 4.758229 1.772499 0.000000 7.533787 9.323580 8.599967 6.938012 6.866441 7.298660 2.168140 2.816176 4.275016 3.494061 4.474059 1.094487 2.779777 5.308910 5.776282 4.182622 6.213622 5.544621 7.517567 7.105993 7.433759 6.723884 8.138184 6.936518 2.854540 2.915440 4.739330 1.768042 1.772490 0.000000 6.883055 8.075557 7.543499 5.972748 4.596755 5.444292 2.184245 3.497977 4.090072 2.770564 3.780134 2.772667 1.094003 5.602258 4.782780 3.145048 5.013133 4.331154 6.330441 5.523113 5.934843 4.616123 7.080570 4.256836 4.308156 3.733798 4.006156 2.550357 3.767388 3.155860 0.000000 6.123655 7.634434 7.705228 6.416161 4.857583 5.293665 2.181006 2.838722 3.784995 3.450173 4.148108 2.751916 1.094452 5.135691 5.415455 4.334329 6.023003 5.577875 6.596087 5.731985 5.790639 5.121562 6.654170 4.668718 3.685197 2.556371 3.613389 3.062401 3.773031 2.563691 1.774025 0.000000 5.135852 6.336478 6.193813 4.992053 3.177611 3.798095 2.194382 2.761529 2.918420 2.716469 3.048103 3.480747 1.094018 4.395446 4.103485 3.639127 4.771574 4.589065 5.052561 4.083088 4.274247 3.357431 5.354772 3.177857 3.816779 2.837139 2.476235 3.765992 4.336908 3.778370 1.769027 1.773861 0.000000 3.400181 5.370138 4.700271 4.265815 5.455129 5.023217 4.213750 2.738659 2.157865 4.432063 3.514050 5.220376 4.972001 1.094100 4.324055 5.741553 5.654606 6.249240 4.239995 4.331314 4.291258 5.114996 4.080269 6.537574 2.761387 2.811207 2.516349 6.209481 5.176218 5.385261 5.983057 5.191935 4.701503 0.000000 3.296381 4.688555 2.995829 2.728358 4.802450 4.468737 4.645581 3.519474 2.199015 4.283757 2.988828 5.863343 5.368002 1.090804 3.234407 5.399186 4.604514 5.520851 2.618660 3.110716 3.417384 4.150109 3.332666 6.098553 3.696541 3.946119 2.468727 6.697317 5.801600 6.307251 6.228341 5.887476 4.889828 1.760611 0.000000 4.753491 6.394272 4.464388 3.421992 5.923168 5.818278 4.029484 2.866873 2.174023 3.776356 2.819195 4.885017 5.175295 1.094380 3.365659 4.859777 4.534748 5.160856 3.926355 4.471171 4.957621 5.199964 5.026237 7.034806 2.528307 3.511683 3.059034 5.794017 4.553546 5.339337 6.013451 5.654191 5.059882 1.770421 1.769769 0.000000 8.250175 9.371800 7.442580 5.317041 6.037605 7.024476 2.882286 4.230328 4.554546 2.154784 3.420201 2.916234 3.451335 5.792481 3.889539 1.084344 3.400746 2.158506 6.246237 6.074771 7.039563 5.355289 8.188659 6.114450 4.496246 5.076642 5.040289 2.406549 3.122113 3.947814 3.000328 4.340954 3.996364 6.535790 6.372103 5.713922 0.000000 7.455993 7.842758 4.539835 2.605635 5.507817 6.336101 5.364818 5.741978 4.791511 3.855889 3.397503 6.268170 6.000148 5.314185 2.146426 3.402369 1.084230 2.154867 3.699883 4.344165 5.749241 4.197333 6.766563 6.293690 5.995585 6.721778 5.169360 6.341170 6.169104 7.290482 6.007487 7.065724 5.733525 6.397077 5.140946 5.216243 4.300977 0.000000 8.762555 9.452749 6.708172 4.565028 6.311595 7.375784 4.759712 5.722246 5.391664 3.389815 3.887799 5.178399 5.347268 6.333374 3.403732 2.157586 2.145725 1.084178 5.655461 5.864969 7.142692 5.256389 8.326728 6.629355 5.943789 6.711742 5.860988 4.862418 5.130339 6.260120 4.984767 6.391510 5.472557 7.317991 6.554676 6.163712 2.491469 2.477596 0.000000 5.745897 6.185705 2.421726 1.014329 5.295523 5.569579 5.633839 5.280649 3.936069 4.431800 3.236760 6.763473 6.405814 3.723627 2.095601 4.777867 2.728966 4.073371 2.002025 3.323864 4.532403 4.044076 5.050906 6.530875 5.434630 6.124996 4.306405 7.235125 6.580987 7.599693 6.839683 7.306685 5.950712 4.756541 3.158519 3.669442 5.848017 2.612566 4.803359 0.000000 5.402102 5.543717 4.160550 3.153814 2.119734 3.251791 4.532381 4.907523 3.898841 3.620488 3.130669 5.907294 4.249418 4.934011 2.795104 3.868057 3.114249 3.650873 3.055644 2.252773 3.275788 1.077244 4.711141 2.799890 5.738972 5.453690 3.469747 6.023836 6.378751 6.640729 4.332609 5.198257 3.459155 5.720141 4.737672 5.528532 4.672584 3.524865 4.356319 4.041802 0.000000 2.010625 2.011550 2.474224 4.022251 4.285342 3.369483 6.692621 5.726817 4.358817 6.358855 5.066992 8.125662 6.824505 3.825235 4.994757 7.389138 6.257417 7.343348 2.848730 2.791947 2.164883 4.084567 1.086678 5.680576 6.245088 5.810035 3.820456 8.853599 8.324922 8.482623 7.628432 7.267282 5.964852 3.958801 2.920154 4.680497 8.378709 6.530973 8.308798 4.499402 5.039401 0.000000 6.074377 6.117562 6.202763 5.509005 2.075137 3.313493 5.145115 5.760114 5.213122 4.832603 4.826518 6.389577 4.111906 6.483281 5.005953 5.089976 5.267993 5.320319 5.196561 3.941126 4.192445 2.612833 5.626486 1.087886 6.786486 5.946459 4.487273 6.325111 7.184488 6.869550 3.947118 4.766831 3.265577 6.992185 6.461695 7.243290 5.501119 5.785731 5.884803 6.451276 2.454702 6.337692 0.000000 5.185088 5.556980 6.518548 6.017703 2.092601 2.752455 4.816940 5.173381 4.846170 5.003950 4.976480 6.067283 3.566200 6.083250 5.548857 5.649400 6.151509 6.207672 5.563962 4.161229 3.900125 3.168559 5.103833 1.090303 6.266425 5.037315 3.946594 6.186431 6.957046 6.282827 3.724301 3.860032 2.632357 6.323752 6.184956 6.972333 6.030840 6.843503 6.947314 7.025597 3.494302 5.993396 1.781092 0.000000 5.594103 5.238391 6.405081 6.316786 2.093608 2.725027 6.314929 6.607977 5.958395 6.188529 5.937776 7.642091 5.204325 7.022587 6.136510 6.674269 6.641792 6.906013 5.635584 4.212029 3.907835 3.230962 5.130743 1.089868 7.678332 6.566925 5.010502 7.721379 8.462659 7.965188 5.268056 5.616201 4.218767 7.349649 6.860940 7.941090 7.154540 7.093884 7.544188 7.263634 3.578624 6.009837 1.781661 1.783853 0.000000 C18H21F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1274,1.3176,1.7166;4.7512,.6654,.3756;2.4089,-2.6286,.453;.1671,-2.49,.2028;1.3927,1.036,-1.9794;2.3893,1.3627,-1.1318;-2.8148,1.3592,.61;-1.8427,1.2889,1.8123;-.723,.3012,1.4099;-2.6556,-.0366,.0237;-1.4474,-.6191,.4368;-4.2484,1.6884,1.0358;-2.3265,2.3913,-.4306;-.0579,-.3565,2.6217;-1.0801,-1.8587,-.0974;-3.5188,-.6923,-.847;-1.9562,-2.5328,-.9575;-3.1718,-1.9604,-1.3206;1.4199,-2.0002,.0351;1.5835,-.7038,-.649;2.5188,.3075,-.3297;.8725,-.1789,-1.7214;3.4797,.3285,.8065;.9413,1.9879,-2.9876;-2.3759,.8823,2.6793;-1.4497,2.2697,2.0908;.044,.8514,.8544;-4.9209,1.7233,.1735;-4.6306,.9416,1.7377;-4.2822,2.6666,1.5257;-2.9584,2.3655,-1.3233;-2.3657,3.4012,-.0106;-1.2974,2.1882,-.7411;.2689,.4173,3.3228;.8197,-.9476,2.3566;-.764,-1.0094,3.144;-4.452,-.2309,-1.1504;-1.6656,-3.5011,-1.3491;-3.8382,-2.4958,-1.9874;.1303,-3.4432,.5475;.0619,-.5813,-2.3057;3.5379,-.6148,1.3428;.164,1.5129,-3.5823;.539,2.8749,-2.4976;1.7775,2.2671,-3.6285; 0.3639675 0.1866338 0.1737372 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= 654 RedAO= T EigKep= 1.43D-06 NBF= 654 NBsUse= 651 1.00D-06 EigRej= 6.14D-07 NBFU= 651 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= 678 677 677 678 678 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.12471514279 -1138.12471514 1 1.133449162147e+03 -7.105805274818e+03 2.610213494702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 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 4.6703 265.47 0.1154 0.000 86 89 0.10317 87 89 0.19802 88 89 0.64857 -1137.95308461 2 Singlet-A 4.8040 258.09 0.0487 0.000 87 89 0.59913 88 89 -0.18980 88 90 0.21126 88 92 -0.17964 3 Singlet-A 5.1394 241.24 0.0352 0.000 86 89 -0.11732 87 89 -0.26591 87 91 0.32383 88 90 0.50868 88 92 -0.16887 4 Singlet-A 5.2122 237.87 0.0296 0.000 83 89 0.18672 84 89 0.37045 85 89 0.12888 86 89 0.47791 88 89 -0.13625 5 Singlet-A 5.3282 232.70 0.0276 0.000 87 91 -0.36497 88 90 0.39965 88 91 0.16422 88 92 0.37660 6 Singlet-A 5.3478 231.84 0.0198 0.000 87 90 0.66239 88 91 -0.19186 7 Singlet-A 5.5144 224.84 0.0378 0.000 84 89 -0.22480 86 89 0.17731 87 90 0.18931 87 92 0.23434 88 91 0.52485 88 92 -0.15066 8 Singlet-A 5.6480 219.52 0.0394 0.000 83 89 -0.12125 84 89 -0.25943 85 89 -0.35561 85 90 0.10571 86 89 0.35961 86 90 0.25405 87 92 -0.19644 88 91 -0.16844 9 Singlet-A 5.7354 216.17 0.0758 0.000 84 89 -0.35547 85 89 0.41048 86 89 0.16786 86 90 -0.29594 87 91 -0.13784 87 92 -0.17738 10 Singlet-A 5.8953 210.31 0.2331 0.000 83 89 -0.22574 87 91 0.39256 87 93 0.17486 88 92 0.42230 PT24950S 2021-12-25T04:58:31.000 -24.69578 -24.69377 -19.10813 -14.41444 -14.35449 -14.35269 -10.34366 -10.29981 -10.22503 -10.22219 -10.22170 -10.20771 -10.19628 -10.18039 -10.18035 -10.17605 -10.17543 -10.17526 -10.17399 -10.17207 -10.15565 -10.15212 -10.15112 -10.14985 -1.25840 -1.20187 -1.07709 -1.05512 -0.94784 -0.87545 -0.86992 -0.82417 -0.81539 -0.78044 -0.75535 -0.74065 -0.73064 -0.70324 -0.68236 -0.67873 -0.65647 -0.62897 -0.62112 -0.60225 -0.59124 -0.57359 -0.56340 -0.55474 -0.54657 -0.53845 -0.51470 -0.50176 -0.49329 -0.48543 -0.48155 -0.47577 -0.45830 -0.45170 -0.45061 -0.43807 -0.43709 -0.43480 -0.42413 -0.42022 -0.41754 -0.41311 -0.40745 -0.40126 -0.39936 -0.39053 -0.38938 -0.38151 -0.37109 -0.36478 -0.36206 -0.35122 -0.34508 -0.33108 -0.32516 -0.32270 -0.32007 -0.30781 -0.29615 -0.29020 -0.28014 -0.26860 -0.24402 -0.24089 -0.04121 -0.02582 -0.01542 -0.01107 0.00554 0.01495 0.01650 0.01915 0.02959 0.03340 0.03610 0.03746 0.04265 0.04731 0.04963 0.05265 0.05489 0.06105 0.06292 0.06542 0.06860 0.07817 0.08087 0.08208 0.08344 0.08892 0.09223 0.09406 0.09866 0.10238 0.10528 0.11003 0.11392 0.11904 0.11949 0.12524 0.12581 0.12979 0.13338 0.13450 0.14012 0.14161 0.14445 0.14830 0.15031 0.15339 0.15915 0.16055 0.16393 0.16721 0.17008 0.17097 0.17188 0.17597 0.17773 0.18062 0.18408 0.18713 0.19149 0.19421 0.19638 0.19979 0.20377 0.20499 0.20819 0.20945 0.21242 0.21455 0.21904 0.21951 0.22225 0.22511 0.22744 0.22985 0.23051 0.23520 0.23624 0.24088 0.24343 0.24462 0.24907 0.25015 0.25303 0.25361 0.25718 0.26184 0.26260 0.26413 0.26858 0.27147 0.27310 0.27538 0.27657 0.28137 0.28368 0.28847 0.29075 0.29438 0.29655 0.29959 0.30258 0.30532 0.30861 0.31153 0.31300 0.31849 0.32413 0.32671 0.32878 0.33516 0.33961 0.34314 0.34715 0.35110 0.35147 0.35602 0.35862 0.36178 0.36477 0.36803 0.37502 0.37783 0.38275 0.38506 0.39045 0.39455 0.39652 0.39852 0.40619 0.41147 0.41686 0.42194 0.42913 0.43370 0.44128 0.44879 0.45546 0.45836 0.45961 0.46596 0.47875 0.48601 0.49052 0.49667 0.50957 0.50977 0.52512 0.53021 0.53227 0.54269 0.54736 0.55035 0.55661 0.55947 0.56252 0.56416 0.57536 0.57913 0.58370 0.58984 0.59576 0.59860 0.60383 0.61244 0.61639 0.62043 0.63068 0.63327 0.64922 0.65163 0.65441 0.66116 0.66312 0.67337 0.67516 0.68153 0.68539 0.69125 0.69245 0.69668 0.70062 0.70508 0.71078 0.71373 0.71885 0.72205 0.72800 0.73248 0.73897 0.74074 0.74695 0.75302 0.75456 0.75884 0.76300 0.77212 0.77581 0.78535 0.78824 0.79311 0.79833 0.80487 0.80877 0.81573 0.81892 0.82493 0.82863 0.83893 0.84721 0.85277 0.85734 0.86438 0.86904 0.87326 0.88099 0.89661 0.90426 0.90765 0.91062 0.91830 0.92665 0.93202 0.93854 0.94979 0.95491 0.96689 0.98188 0.98669 0.99451 0.99958 1.01070 1.01578 1.02349 1.03588 1.04611 1.05435 1.06651 1.07040 1.08044 1.08760 1.09182 1.09767 1.11433 1.11738 1.12716 1.13143 1.15131 1.15950 1.16890 1.18468 1.19947 1.20594 1.21359 1.22420 1.24018 1.24798 1.24964 1.26212 1.27589 1.28650 1.29389 1.31404 1.32265 1.33048 1.33609 1.34766 1.37164 1.38254 1.39353 1.40101 1.41323 1.43216 1.44348 1.45230 1.46210 1.47325 1.47514 1.47826 1.48716 1.49513 1.49810 1.51055 1.51204 1.52904 1.53190 1.53596 1.54131 1.54160 1.55027 1.55402 1.55992 1.56393 1.56963 1.57351 1.58247 1.58474 1.59083 1.59357 1.60124 1.60586 1.60903 1.61499 1.61958 1.63108 1.63912 1.64277 1.65045 1.65979 1.66354 1.66904 1.67866 1.68545 1.68684 1.69656 1.70180 1.70798 1.71245 1.71818 1.72607 1.73137 1.75002 1.75207 1.76249 1.76668 1.77474 1.77950 1.78396 1.79220 1.79814 1.81303 1.81950 1.83379 1.83718 1.84255 1.85507 1.86026 1.86486 1.86830 1.88594 1.89408 1.90665 1.91622 1.92615 1.93414 1.94561 1.94915 1.95591 1.96294 1.96759 1.97497 1.98481 1.99123 1.99973 2.00838 2.02544 2.04175 2.04919 2.05942 2.06131 2.07925 2.09125 2.09701 2.10596 2.12132 2.12719 2.14236 2.14423 2.15402 2.16186 2.16951 2.17772 2.18713 2.19820 2.20453 2.21146 2.23263 2.23716 2.25526 2.26910 2.27862 2.28226 2.30744 2.32168 2.33091 2.35295 2.37637 2.40823 2.41325 2.41893 2.42930 2.44177 2.44915 2.48038 2.48124 2.49127 2.49383 2.50365 2.50531 2.51829 2.53630 2.54059 2.54724 2.54958 2.56223 2.56646 2.57023 2.58242 2.58903 2.59766 2.60751 2.61405 2.62855 2.63629 2.65238 2.66064 2.67462 2.68226 2.68944 2.69652 2.70888 2.71732 2.73017 2.73794 2.74446 2.74660 2.75471 2.76363 2.77018 2.78134 2.78612 2.79616 2.80195 2.81358 2.81885 2.82462 2.83862 2.84078 2.86096 2.87970 2.88330 2.88892 2.90761 2.91200 2.92106 2.92859 2.94703 2.95527 2.96432 2.98083 2.98309 2.99523 2.99860 3.02202 3.03731 3.03801 3.04481 3.06357 3.07825 3.09851 3.11236 3.12481 3.14236 3.17157 3.19241 3.22074 3.23239 3.24055 3.26175 3.27055 3.28394 3.28485 3.32323 3.34547 3.38328 3.40336 3.41949 3.45960 3.46512 3.48543 3.51147 3.55402 3.56633 3.58855 3.64226 3.68458 3.69448 3.72530 3.75229 3.76911 3.77400 3.78091 3.79122 3.80036 3.81213 3.82133 3.83109 3.83777 3.84070 3.84530 3.85128 3.85538 3.87311 3.89043 3.90538 3.93272 4.01119 4.02006 4.02624 4.04753 4.04994 4.08501 4.09784 4.14592 4.16479 4.23358 4.26211 4.29450 4.31738 4.34271 4.39241 4.44566 4.45637 4.65073 4.75783 4.80921 4.87129 4.88677 4.99431 5.10519 5.13190 5.22444 5.45913 5.79570 6.36168 6.36870 6.41725 6.44102 6.56425 6.68876 23.61039 23.68022 23.79716 23.85479 23.89010 23.89760 23.94215 23.94597 23.96786 23.97709 23.98275 23.99395 24.01740 24.02391 24.08866 24.10284 24.13309 24.18953 35.52900 35.59819 35.65691 50.02820 66.77182 66.82651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.134614 -0.165092 -0.458481 -0.310240 0.199828 -0.246047 0.741050 -0.926783 0.320922 0.263849 0.249725 -0.540720 -0.635272 -0.896960 -0.004708 -0.443375 -0.104480 -0.279060 -0.119586 0.436735 -0.014783 -0.523739 -0.013418 -0.306513 0.154802 0.171960 0.215168 0.153029 0.155203 0.158464 0.156106 0.155093 0.157688 0.162733 0.176610 0.165230 0.155145 0.163401 0.163560 0.388096 0.215033 0.241352 0.193427 0.206463 0.203199 -0.00000 -10.2005 0.5207 -5.0409 11.3900 -172.4144 -142.8428 -128.2670 0.9465 -0.3577 -3.0541 -24.5730 4.9986 19.5744 0.9465 -0.3577 -3.0541 -94.4883 3.9070 -39.3914 -41.9968 1.6945 -16.4746 17.5255 17.2646 -21.3278 -13.0938 -5782.9429 -2160.3130 -1642.0120 -35.5053 129.8401 143.0406 15.4988 7.1941 -74.1892 -1423.4388 -1161.1770 -618.7514 20.4280 1.8668 34.6917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2021-12-25T00:00:00.000 0 Electronic spectrum inpyrfluxam CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1138.1247151 RMSD=4.156e-09 PG=C01[X(C18H21F2N3O1)] 0 -2.2082109172 2.8480373316 -0.9492254426 0 -4.2273346614 2.001781974 -0.6891892038 0 -2.3003060684 -1.0679789631 -2.4795894387 0 -0.2515066052 -1.7350294909 -1.7977467488 0 -1.7716819341 -0.0666426085 1.8903508052 0 -2.4123107316 0.9638771477 1.30212281 0 3.0512037965 0.569018794 0.9694122773 0 2.5093181294 1.5087196759 -0.1345731381 0 1.2326251872 0.8364169761 -0.6907271108 0 2.5843613711 -0.7855292927 0.4551553404 0 1.5210792761 -0.6391221807 -0.4492545342 0 4.5699381768 0.6751784231 1.1338521611 0 2.3563579444 0.851519384 2.3199603523 0 0.9285124887 1.256669118 -2.1309772183 0 0.888983687 -1.7876983003 -0.9371487351 0 3.0610191127 -2.0395749148 0.8203111193 0 1.3794722554 -3.0526812415 -0.5894097241 0 2.4646202078 -3.1786469901 0.2730117268 0 -1.4411307649 -1.122179142 -1.5815551022 0 -1.6917280286 -0.5171317778 -0.2599880285 0 -2.3783312753 0.6915610729 -0.0010048651 0 -1.3123928288 -0.9657313485 0.999331926 0 -2.9221357784 1.6567916232 -0.9946820328 0 -1.5771179189 -0.0848541795 3.3354044173 0 3.2498042983 1.5781217042 -0.9396438316 0 2.3185093018 2.5199757043 0.2329181007 0 0.3838148721 1.1266600883 -0.0623443955 0 4.9338830807 -0.0035138669 1.9109254802 0 5.0838011112 0.432113603 0.1993453189 0 4.8487953732 1.6935078543 1.4222016978 0 2.6666177828 0.1202547154 3.0721797095 0 2.621108089 1.8500904139 2.6813297352 0 1.2676289866 0.7972548632 2.2272202927 0 0.9151180655 2.3486984883 -2.1969057616 0 -0.0390320415 0.8971206656 -2.4837332606 0 1.6997291036 0.8862621179 -2.8133923004 0 3.8882997155 -2.1345597788 1.5148513127 0 0.8903878218 -3.9334698422 -0.990113468 0 2.831624954 -4.1654453207 0.5318150837 0 -0.1962696037 -2.252056761 -2.668662786 0 -0.7707363851 -1.8431311717 1.311152956 0 -2.8948830716 1.2887251976 -2.0167649417 0 -1.0769339649 -1.0136827403 3.6010919897 0 -0.9589496273 0.76324579 3.6309630153 0 -2.5435932172 -0.0298176851 3.8361128241 Gaussian 16 25-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H21F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2082,2.848,-.9492;-4.2273,2.0018,-.6892;-2.3003,-1.068,-2.4796;-.2515,-1.735,-1.7977;-1.7717,-.0666,1.8904;-2.4123,.9639,1.3021;3.0512,.569,.9694;2.5093,1.5087,-.1346;1.2326,.8364,-.6907;2.5844,-.7855,.4552;1.5211,-.6391,-.4493;4.5699,.6752,1.1339;2.3564,.8515,2.32;.9285,1.2567,-2.131;.889,-1.7877,-.9371;3.061,-2.0396,.8203;1.3795,-3.0527,-.5894;2.4646,-3.1786,.273;-1.4411,-1.1222,-1.5816;-1.6917,-.5171,-.26;-2.3783,.6916,-.001;-1.3124,-.9657,.9993;-2.9221,1.6568,-.9947;-1.5771,-.0849,3.3354;3.2498,1.5781,-.9396;2.3185,2.52,.2329;.3838,1.1267,-.0623;4.9339,-.0035,1.9109;5.0838,.4321,.1993;4.8488,1.6935,1.4222;2.6666,.1203,3.0722;2.6211,1.8501,2.6813;1.2676,.7973,2.2272;.9151,2.3487,-2.1969;-.039,.8971,-2.4837;1.6997,.8863,-2.8134;3.8883,-2.1346,1.5149;.8904,-3.9335,-.9901;2.8316,-4.1654,.5318;-.1963,-2.2521,-2.6687;-.7707,-1.8431,1.3112;-2.8949,1.2887,-2.0168;-1.0769,-1.0137,3.6011;-.9589,.7632,3.631;-2.5436,-.0298,3.8361; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point inpyrfluxam CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1269 A 1125 A 1125 1623 1269 88 88 2224.0615044137 45 45 45 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 -0.0566914398 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.204683 0.000000 4.205434 4.042574 0.000000 5.055015 5.567753 2.259966 0.000000 4.092568 4.118572 4.514255 4.323946 0.000000 2.942836 2.887366 4.294454 4.643529 1.348476 0.000000 6.044546 7.601374 6.573738 4.886072 4.951002 5.487859 0.000000 4.971168 6.777404 5.938936 4.572768 4.990896 5.155907 1.547728 0.000000 3.994095 5.582942 4.394127 3.168671 4.062430 4.156111 2.476851 1.546364 0.000000 6.176070 7.448344 5.705478 3.744231 4.642381 5.361391 1.522236 2.370019 2.402280 0.000000 5.130093 6.330577 4.348467 2.482238 4.079677 4.594397 2.411120 2.385134 1.522738 1.403553 0.000000 7.416457 9.081595 7.955867 6.135935 6.429521 6.990240 1.531295 2.559267 3.806934 2.556719 3.678200 0.000000 5.958939 7.329604 6.957347 5.517853 4.250682 4.877378 1.544862 2.545593 3.213603 2.491869 3.253960 2.517516 0.000000 3.710529 5.405248 3.993844 3.233226 5.021283 4.799271 3.819829 2.558927 1.530822 3.687884 2.602566 4.925162 4.691880 0.000000 5.575196 6.371684 3.615064 1.429728 4.246873 4.846034 3.723478 3.759785 2.657968 2.411879 1.398861 4.889195 4.441556 3.270315 0.000000 7.401675 8.469431 6.370020 4.233179 5.328456 6.261805 2.612870 3.715720 3.727947 1.390385 2.438130 3.121703 3.332255 4.911508 2.805324 0.000000 6.915159 7.549426 4.588310 2.419995 4.999541 5.838515 4.282677 4.721208 3.893188 2.771796 2.421769 5.200542 4.966037 4.598945 1.400601 2.416878 0.000000 7.723350 8.517331 5.893747 3.708021 5.499692 6.481052 3.856689 4.705266 4.308984 2.403024 2.803770 4.474973 4.521500 5.273596 2.425254 1.397395 1.391828 0.000000 4.092783 4.279998 1.244020 1.355555 3.643838 3.689230 5.435867 4.961999 3.432003 4.523948 3.207824 6.836438 5.791220 3.402351 2.507510 5.184586 3.559072 4.787836 0.000000 3.473639 3.599783 2.366523 2.433560 2.198475 2.269982 5.018620 4.665682 3.251072 4.343778 3.220688 6.524788 4.991627 3.675953 2.955158 5.106220 3.996223 4.964170 1.474931 0.000000 2.361875 2.368352 3.040633 3.693238 2.126058 1.331710 5.516935 4.957288 3.679090 5.197903 4.144520 7.040356 5.275391 3.973833 4.206951 6.141677 5.337289 6.205463 2.581886 1.414014 0.000000 4.375408 4.489335 3.617917 3.088843 1.346559 2.241627 4.625725 4.691921 3.546992 3.938692 3.199006 6.108396 4.301882 4.445172 3.044938 4.506875 3.758404 4.437383 2.588827 1.389613 2.209868 0.000000 1.389540 1.384156 3.164806 4.391085 3.552068 2.452624 6.381356 5.501128 4.245874 6.195843 5.030991 7.850184 6.284729 4.034694 5.137359 7.263296 6.391182 7.348854 3.203198 2.603771 1.488216 3.666741 0.000000 5.230505 5.251195 5.941691 5.552438 1.458207 2.435491 5.238972 5.592779 4.995311 5.109275 4.922366 6.573491 4.168951 6.161104 5.218817 5.626628 5.740522 5.940156 5.027030 3.623099 3.518009 2.510629 4.857165 0.000000 5.603812 7.493319 6.338533 4.896171 5.994117 6.120650 2.168462 1.096027 2.163584 2.824026 2.853970 2.618672 3.457053 2.628879 4.111232 4.027507 5.006510 4.971307 5.450555 5.410246 5.774335 5.571755 6.172687 6.658882 0.000000 4.690020 6.630753 6.447059 5.369697 5.115402 5.093653 2.210316 1.092747 2.206045 3.323617 3.328837 3.046948 2.672251 3.019277 4.687073 4.656807 5.710737 5.700637 5.540081 5.054600 5.045605 5.091266 5.451280 5.620184 1.768983 0.000000 3.235475 4.735132 4.226585 3.406541 3.143749 3.115540 2.913838 2.160775 1.095256 2.960858 2.135663 4.377025 3.105158 2.143091 3.084471 4.239286 4.328513 4.793525 3.270429 2.654994 2.796878 2.895234 3.475572 4.105816 3.031067 2.402405 0.000000 8.204957 9.731892 8.528962 6.606108 6.705894 7.434585 2.181450 3.514176 4.601455 2.872467 4.197818 1.094039 2.746275 5.828210 5.258902 2.973652 5.308760 4.342982 7.354566 6.991094 7.589933 6.385360 8.539098 6.665500 3.669256 4.002985 5.086670 0.000000 7.767197 9.484229 7.997000 6.095112 7.078552 7.595432 2.177888 2.810435 3.973317 2.792005 3.776402 1.093818 3.480209 4.834948 4.880131 3.253689 5.146648 4.461292 6.939897 6.857102 7.469329 6.595851 8.186609 7.380377 2.444213 3.465131 4.758229 1.772499 0.000000 7.533787 9.323580 8.599967 6.938012 6.866441 7.298660 2.168140 2.816176 4.275016 3.494061 4.474059 1.094487 2.779777 5.308910 5.776282 4.182622 6.213622 5.544621 7.517567 7.105993 7.433759 6.723884 8.138184 6.936518 2.854540 2.915440 4.739330 1.768042 1.772490 0.000000 6.883055 8.075557 7.543499 5.972748 4.596755 5.444292 2.184245 3.497977 4.090072 2.770564 3.780134 2.772667 1.094003 5.602258 4.782780 3.145048 5.013133 4.331154 6.330441 5.523113 5.934843 4.616123 7.080570 4.256836 4.308156 3.733798 4.006156 2.550357 3.767388 3.155860 0.000000 6.123655 7.634434 7.705228 6.416161 4.857583 5.293665 2.181006 2.838722 3.784995 3.450173 4.148108 2.751916 1.094452 5.135691 5.415455 4.334329 6.023003 5.577875 6.596087 5.731985 5.790639 5.121562 6.654170 4.668718 3.685197 2.556371 3.613389 3.062401 3.773031 2.563691 1.774025 0.000000 5.135852 6.336478 6.193813 4.992053 3.177611 3.798095 2.194382 2.761529 2.918420 2.716469 3.048103 3.480747 1.094018 4.395446 4.103485 3.639127 4.771574 4.589065 5.052561 4.083088 4.274247 3.357431 5.354772 3.177857 3.816779 2.837139 2.476235 3.765992 4.336908 3.778370 1.769027 1.773861 0.000000 3.400181 5.370138 4.700271 4.265815 5.455129 5.023217 4.213750 2.738659 2.157865 4.432063 3.514050 5.220376 4.972001 1.094100 4.324055 5.741553 5.654606 6.249240 4.239995 4.331314 4.291258 5.114996 4.080269 6.537574 2.761387 2.811207 2.516349 6.209481 5.176218 5.385261 5.983057 5.191935 4.701503 0.000000 3.296381 4.688555 2.995829 2.728358 4.802450 4.468737 4.645581 3.519474 2.199015 4.283757 2.988828 5.863343 5.368002 1.090804 3.234407 5.399186 4.604514 5.520851 2.618660 3.110716 3.417384 4.150109 3.332666 6.098553 3.696541 3.946119 2.468727 6.697317 5.801600 6.307251 6.228341 5.887476 4.889828 1.760611 0.000000 4.753491 6.394272 4.464388 3.421992 5.923168 5.818278 4.029484 2.866873 2.174023 3.776356 2.819195 4.885017 5.175295 1.094380 3.365659 4.859777 4.534748 5.160856 3.926355 4.471171 4.957621 5.199964 5.026237 7.034806 2.528307 3.511683 3.059034 5.794017 4.553546 5.339337 6.013451 5.654191 5.059882 1.770421 1.769769 0.000000 8.250175 9.371800 7.442580 5.317041 6.037605 7.024476 2.882286 4.230328 4.554546 2.154784 3.420201 2.916234 3.451335 5.792481 3.889539 1.084344 3.400746 2.158506 6.246237 6.074771 7.039563 5.355289 8.188659 6.114450 4.496246 5.076642 5.040289 2.406549 3.122113 3.947814 3.000328 4.340954 3.996364 6.535790 6.372103 5.713922 0.000000 7.455993 7.842758 4.539835 2.605635 5.507817 6.336101 5.364818 5.741978 4.791511 3.855889 3.397503 6.268170 6.000148 5.314185 2.146426 3.402369 1.084230 2.154867 3.699883 4.344165 5.749241 4.197333 6.766563 6.293690 5.995585 6.721778 5.169360 6.341170 6.169104 7.290482 6.007487 7.065724 5.733525 6.397077 5.140946 5.216243 4.300977 0.000000 8.762555 9.452749 6.708172 4.565028 6.311595 7.375784 4.759712 5.722246 5.391664 3.389815 3.887799 5.178399 5.347268 6.333374 3.403732 2.157586 2.145725 1.084178 5.655461 5.864969 7.142692 5.256389 8.326728 6.629355 5.943789 6.711742 5.860988 4.862418 5.130339 6.260120 4.984767 6.391510 5.472557 7.317991 6.554676 6.163712 2.491469 2.477596 0.000000 5.745897 6.185705 2.421726 1.014329 5.295523 5.569579 5.633839 5.280649 3.936069 4.431800 3.236760 6.763473 6.405814 3.723627 2.095601 4.777867 2.728966 4.073371 2.002025 3.323864 4.532403 4.044076 5.050906 6.530875 5.434630 6.124996 4.306405 7.235125 6.580987 7.599693 6.839683 7.306685 5.950712 4.756541 3.158519 3.669442 5.848017 2.612566 4.803359 0.000000 5.402102 5.543717 4.160550 3.153814 2.119734 3.251791 4.532381 4.907523 3.898841 3.620488 3.130669 5.907294 4.249418 4.934011 2.795104 3.868057 3.114249 3.650873 3.055644 2.252773 3.275788 1.077244 4.711141 2.799890 5.738972 5.453690 3.469747 6.023836 6.378751 6.640729 4.332609 5.198257 3.459155 5.720141 4.737672 5.528532 4.672584 3.524865 4.356319 4.041802 0.000000 2.010625 2.011550 2.474224 4.022251 4.285342 3.369483 6.692621 5.726817 4.358817 6.358855 5.066992 8.125662 6.824505 3.825235 4.994757 7.389138 6.257417 7.343348 2.848730 2.791947 2.164883 4.084567 1.086678 5.680576 6.245088 5.810035 3.820456 8.853599 8.324922 8.482623 7.628432 7.267282 5.964852 3.958801 2.920154 4.680497 8.378709 6.530973 8.308798 4.499402 5.039401 0.000000 6.074377 6.117562 6.202763 5.509005 2.075137 3.313493 5.145115 5.760114 5.213122 4.832603 4.826518 6.389577 4.111906 6.483281 5.005953 5.089976 5.267993 5.320319 5.196561 3.941126 4.192445 2.612833 5.626486 1.087886 6.786486 5.946459 4.487273 6.325111 7.184488 6.869550 3.947118 4.766831 3.265577 6.992185 6.461695 7.243290 5.501119 5.785731 5.884803 6.451276 2.454702 6.337692 0.000000 5.185088 5.556980 6.518548 6.017703 2.092601 2.752455 4.816940 5.173381 4.846170 5.003950 4.976480 6.067283 3.566200 6.083250 5.548857 5.649400 6.151509 6.207672 5.563962 4.161229 3.900125 3.168559 5.103833 1.090303 6.266425 5.037315 3.946594 6.186431 6.957046 6.282827 3.724301 3.860032 2.632357 6.323752 6.184956 6.972333 6.030840 6.843503 6.947314 7.025597 3.494302 5.993396 1.781092 0.000000 5.594103 5.238391 6.405081 6.316786 2.093608 2.725027 6.314929 6.607977 5.958395 6.188529 5.937776 7.642091 5.204325 7.022587 6.136510 6.674269 6.641792 6.906013 5.635584 4.212029 3.907835 3.230962 5.130743 1.089868 7.678332 6.566925 5.010502 7.721379 8.462659 7.965188 5.268056 5.616201 4.218767 7.349649 6.860940 7.941090 7.154540 7.093884 7.544188 7.263634 3.578624 6.009837 1.781661 1.783853 0.000000 C18H21F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1274,1.3176,1.7166;4.7512,.6654,.3756;2.4089,-2.6286,.453;.1671,-2.49,.2028;1.3927,1.036,-1.9794;2.3893,1.3627,-1.1318;-2.8148,1.3592,.61;-1.8427,1.2889,1.8123;-.723,.3012,1.4099;-2.6556,-.0366,.0237;-1.4474,-.6191,.4368;-4.2484,1.6884,1.0358;-2.3265,2.3913,-.4306;-.0579,-.3565,2.6217;-1.0801,-1.8587,-.0974;-3.5188,-.6923,-.847;-1.9562,-2.5328,-.9575;-3.1718,-1.9604,-1.3206;1.4199,-2.0002,.0351;1.5835,-.7038,-.649;2.5188,.3075,-.3297;.8725,-.1789,-1.7214;3.4797,.3285,.8065;.9413,1.9879,-2.9876;-2.3759,.8823,2.6793;-1.4497,2.2697,2.0908;.044,.8514,.8544;-4.9209,1.7233,.1735;-4.6306,.9416,1.7377;-4.2822,2.6666,1.5257;-2.9584,2.3655,-1.3233;-2.3657,3.4012,-.0106;-1.2974,2.1882,-.7411;.2689,.4173,3.3228;.8197,-.9476,2.3566;-.764,-1.0094,3.144;-4.452,-.2309,-1.1504;-1.6656,-3.5011,-1.3491;-3.8382,-2.4958,-1.9874;.1303,-3.4432,.5475;.0619,-.5813,-2.3057;3.5379,-.6148,1.3428;.164,1.5129,-3.5823;.539,2.8749,-2.4976;1.7775,2.2671,-3.6285; 0.3639675 0.1866338 0.1737372 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= 1125 RedAO= T EigKep= 1.04D-06 NBF= 1125 NBsUse= 1120 1.00D-06 EigRej= 8.97D-07 NBFU= 1120 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= 1259 1259 1259 1259 1259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.13033550087 -1138.19699050866 -0.066655007789 -1138.19704985391 -0.000059345250 -1138.19732284175 -0.000272987844 -1138.19734807203 -0.000025230277 -1138.19735146015 -0.000003388118 -1138.19735201275 -0.000000552599 -1138.19735204384 -0.000000031090 -1138.19735204526 -0.000000001426 -1138.19735204545 -0.000000000184 -1138.19735204565 -0.000000000199 -1138.19735204555 0.000000000099 -1138.19735205 12 1.133118347506e+03 -7.105909551744e+03 2.610575949367e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321378270 LenY= 11319766640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.95129 0.95600 0.96235 0.96570 0.97328 0.97681 0.98198 0.98890 0.99487 0.99784 1.00394 1.01380 1.01831 1.02176 1.03355 1.03475 1.04066 1.04238 1.05001 1.05369 1.05767 1.06292 1.06521 1.07455 1.07750 1.07886 1.08517 1.09009 1.09099 1.10403 1.10921 1.11164 1.11687 1.12024 1.13043 1.13374 1.13786 1.14138 1.14419 1.14609 1.15685 1.16128 1.16480 1.16954 1.17122 1.17497 1.17726 1.18985 1.19597 1.20029 1.20378 1.20701 1.21100 1.21615 1.21935 1.22354 1.22801 1.23262 1.23633 1.23948 1.24577 1.25091 1.25423 1.25647 1.26090 1.26933 1.27818 1.27968 1.28325 1.28548 1.28731 1.28888 1.29709 1.30190 1.30238 1.30996 1.31866 1.32299 1.33088 1.33099 1.34052 1.34352 1.34452 1.34892 1.35179 1.35847 1.36327 1.36837 1.37184 1.37861 1.38220 1.38953 1.39319 1.39784 1.40102 1.40217 1.40556 1.40843 1.41442 1.41934 1.42195 1.42713 1.42968 1.43451 1.44169 1.44862 1.45169 1.45429 1.46623 1.46751 1.47080 1.47304 1.47728 1.47826 1.48316 1.49237 1.49638 1.49778 1.50128 1.51163 1.51451 1.51517 1.52301 1.52794 1.53080 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2.47715 2.48544 2.49475 2.50361 2.51885 2.52335 2.53321 2.54491 2.55406 2.56409 2.58047 2.58473 2.59618 2.60162 2.62502 2.65839 2.66830 2.69692 2.70333 2.71260 2.71972 2.72865 2.75374 2.76340 2.76962 2.78310 2.79261 2.80297 2.81025 2.81964 2.83001 2.83427 2.84088 2.84797 2.86284 2.86365 2.86666 2.87216 2.87967 2.89009 2.89688 2.90779 2.91116 2.92146 2.92824 2.93756 2.94089 2.94788 2.95026 2.95776 2.96117 2.96266 2.97337 2.98078 2.98865 3.00025 3.00108 3.00982 3.01705 3.02539 3.03199 3.04057 3.04583 3.05401 3.06099 3.07417 3.07864 3.08608 3.09359 3.09912 3.10953 3.11525 3.12716 3.13602 3.13946 3.14524 3.16219 3.16913 3.17697 3.18125 3.18665 3.19793 3.20701 3.20928 3.22244 3.22639 3.23151 3.23451 3.24923 3.25237 3.25720 3.26221 3.27100 3.27864 3.28192 3.28785 3.29353 3.30080 3.30444 3.30724 3.32220 3.32755 3.33357 3.34055 3.34950 3.35184 3.36088 3.36368 3.37763 3.38238 3.39414 3.40301 3.41004 3.41692 3.42364 3.42889 3.43510 3.44148 3.44980 3.45386 3.46777 3.47073 3.47537 3.49087 3.50031 3.50676 3.50974 3.52157 3.52311 3.52856 3.53328 3.54445 3.54980 3.55799 3.56658 3.56990 3.57823 3.58757 3.59531 3.59907 3.61156 3.61370 3.62229 3.63815 3.64638 3.65090 3.65382 3.66867 3.67724 3.68672 3.69141 3.69488 3.71148 3.71700 3.72688 3.73999 3.74599 3.75758 3.76181 3.78069 3.78851 3.79774 3.80998 3.83069 3.83906 3.84809 3.85330 3.86047 3.87023 3.88090 3.88729 3.90273 3.90458 3.91624 3.92198 3.94619 3.95038 3.96425 3.96917 3.97413 3.98675 3.99531 4.00064 4.01216 4.01522 4.03910 4.04991 4.05521 4.06735 4.08544 4.09070 4.10243 4.11113 4.11637 4.13448 4.14996 4.15918 4.16546 4.17077 4.18683 4.19267 4.20340 4.21809 4.23114 4.25043 4.25974 4.28096 4.28420 4.29241 4.29927 4.31152 4.31690 4.32062 4.33166 4.33891 4.34310 4.35976 4.36648 4.37585 4.38248 4.39064 4.39268 4.39797 4.39970 4.41398 4.41786 4.41919 4.42657 4.43289 4.43806 4.44869 4.45313 4.46264 4.46738 4.47471 4.47784 4.48905 4.49535 4.50384 4.51246 4.52369 4.52803 4.52998 4.53370 4.53927 4.55611 4.55758 4.56289 4.57147 4.57979 4.59658 4.60605 4.60970 4.62039 4.63089 4.64261 4.65008 4.66927 4.68089 4.69081 4.69812 4.70104 4.70847 4.71697 4.71828 4.72501 4.73293 4.73974 4.74722 4.76792 4.77280 4.78248 4.79491 4.80493 4.81129 4.82116 4.83616 4.84948 4.86087 4.86202 4.87740 4.89994 4.91308 4.91624 4.92548 4.95083 4.95985 4.96095 4.97574 4.98371 4.98760 5.00067 5.03233 5.05716 5.06010 5.08205 5.08966 5.10912 5.12978 5.14590 5.16262 5.18113 5.21531 5.24170 5.25174 5.27276 5.30883 5.34028 5.41932 5.44835 5.47196 5.49066 5.51506 5.53730 5.55069 5.55743 5.58076 5.61184 5.64664 5.69090 5.70198 5.71007 5.73471 5.75285 5.79028 5.81147 5.81241 5.82126 5.84102 5.84960 5.86021 5.88206 5.88826 5.89800 5.90298 5.91529 5.96086 5.99223 6.04254 6.13067 6.14966 6.22072 6.26496 6.30847 6.37719 6.46404 6.49071 6.51141 6.53270 6.59068 6.60929 6.61913 6.62788 6.64607 6.65672 6.66018 6.69152 6.74712 6.75107 6.75790 6.80679 6.81564 6.87065 6.88796 6.90455 7.01281 7.08249 7.12467 7.17044 7.22926 7.23708 7.26045 7.27653 7.28115 7.28530 7.29474 7.29758 7.30992 7.31615 7.32957 7.33726 7.34736 7.35548 7.36366 7.37170 7.38233 7.38494 7.39001 7.40634 7.41489 7.43112 7.43309 7.45973 7.47970 7.48378 7.50693 7.51841 7.55896 7.57504 7.59023 7.59296 7.59726 7.61537 7.62765 7.65756 7.66931 7.67644 7.69093 7.71037 7.71197 7.73299 7.73899 7.75099 7.76806 7.79133 7.81887 7.83320 7.84919 7.87855 7.88931 7.90021 7.90341 7.91771 7.94967 7.95335 7.96847 7.98986 8.01773 8.03048 8.04397 8.05146 8.06039 8.08604 8.08965 8.12345 8.13201 8.17903 8.19068 8.21730 8.26839 8.27560 8.32454 8.34682 8.37334 8.39364 8.40102 8.43186 8.46547 8.52350 8.57112 8.64045 8.66091 8.70542 8.76321 8.77541 8.80673 8.91029 8.99305 9.29864 9.44950 10.19111 10.40718 10.50187 10.52118 10.59833 10.69307 10.79185 10.81973 10.84596 10.98553 11.06654 11.19835 11.42551 11.46752 12.20872 14.43178 14.45051 14.66893 14.81788 15.11482 19.31307 19.32736 19.36150 19.37635 19.39686 19.41889 19.45997 19.48099 19.67610 19.79078 24.15121 24.33408 24.37377 24.40226 24.41499 24.43826 24.47082 24.53191 24.63628 24.71229 24.98701 25.00567 25.13237 25.26010 25.38788 25.41248 25.49005 25.79409 36.16001 36.17893 36.24433 50.45347 67.00705 67.04781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.498507 -0.494838 -0.909782 -0.943536 -0.293702 -0.907369 -0.423765 0.239805 -0.187188 0.433271 0.378086 -0.211384 -0.515213 -0.693681 -0.001234 -0.288027 -0.152924 -0.264143 0.629735 0.775595 0.359343 -0.489647 0.948308 -0.122794 0.130725 0.139591 0.169443 0.157474 0.158431 0.153520 0.157717 0.151248 0.239748 0.159801 0.153489 0.160499 0.155786 0.159291 0.154712 0.265014 0.255553 0.202759 0.181725 0.167088 0.159976 -0.00000 -10.0216 0.5923 -4.9545 11.1951 -171.6215 -142.5602 -128.1155 1.2478 -0.5873 -2.9539 -24.1891 4.8722 19.3169 1.2478 -0.5873 -2.9539 -87.9483 4.1696 -38.8427 -40.4115 2.7368 -16.2200 18.2257 17.1854 -20.5558 -12.1677 -5757.5640 -2160.1250 -1641.8388 -28.5836 126.1168 143.3909 15.5554 7.2568 -72.3833 -1418.9232 -1160.0760 -618.8418 19.9500 1.7927 34.7297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2021-12-25T00:00:00.000 0 Single Point inpyrfluxam CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1138.197352 RMSD=2.053e-09 Dipole=3.1230012,-2.089184,2.2982043 Quadrupole=-14.5638826,4.1142363,10.4496464,6.6254972,-7.3801658,-3.1301868 PG=C01 [X(C18H21F2N3O1)] 0 -2.2082109172 2.8480373316 -0.9492254426 0 -4.2273346614 2.001781974 -0.6891892038 0 -2.3003060684 -1.0679789631 -2.4795894387 0 -0.2515066052 -1.7350294909 -1.7977467488 0 -1.7716819341 -0.0666426085 1.8903508052 0 -2.4123107316 0.9638771477 1.30212281 0 3.0512037965 0.569018794 0.9694122773 0 2.5093181294 1.5087196759 -0.1345731381 0 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2.6813297352 0 1.2676289866 0.7972548632 2.2272202927 0 0.9151180655 2.3486984883 -2.1969057616 0 -0.0390320415 0.8971206656 -2.4837332606 0 1.6997291036 0.8862621179 -2.8133923004 0 3.8882997155 -2.1345597788 1.5148513127 0 0.8903878218 -3.9334698422 -0.990113468 0 2.831624954 -4.1654453207 0.5318150837 0 -0.1962696037 -2.252056761 -2.668662786 0 -0.7707363851 -1.8431311717 1.311152956 0 -2.8948830716 1.2887251976 -2.0167649417 0 -1.0769339649 -1.0136827403 3.6010919897 0 -0.9589496273 0.76324579 3.6309630153 0 -2.5435932172 -0.0298176851 3.8361128241