Gaussian 16 GINC-BELVIS4 ALCAMI Optimization Pyrifluquinazon CONF1 gas EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 118 118 794 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C19H15F7N4O2)] C1[X(C19H15F7N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 449.21772239999973 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7363,-1.0915,-1.0614;2.9043,1.2742,-2.261;4.7453,.7781,-1.269;3.4509,2.2853,-.4419;4.5134,-1.0572,.7834;2.6134,-1.1456,1.771;3.7373,.6883,1.7732;-4.75,.5177,.5861;-2.3696,3.7924,.7417;-3.2989,-.3232,-.9308;-2.7723,1.639,.178;-4.0001,-1.5003,-1.1141;-.3703,-3.685,-.4732;-1.0178,.3947,-.8571;-2.1164,-.1029,-1.7417;-1.3943,1.2984,.1271;1.2593,.4692,-.0914;2.6967,.0362,-.2805;.2951,-.024,-.9622;-.4438,1.7743,1.0203;.8748,1.3699,.8953;-3.7038,.5878,-.0146;3.4744,1.115,-1.0721;3.4079,-.3713,1.0345;-3.1815,2.958,.4412;-3.8745,-2.4258,.0127;-2.4258,-2.7058,.2802;-4.6399,3.2968,.2781;-1.7724,-2.1778,1.3837;-1.6649,-3.4543,-.6131;-.4182,-2.4168,1.5475;.2377,-3.1717,.5882;-2.3242,.6176,-2.5426;-1.8576,-1.0482,-2.2103;.5507,-.7449,-1.726;-.7086,2.4589,1.8085;1.5887,1.7771,1.5957;-4.9731,-1.2872,-1.2963;-4.3948,-3.3395,-.2839;-4.3581,-2.0587,.9237;-4.7154,4.3799,.2311;-5.2197,2.9408,1.1271;-5.0854,2.8695,-.6184;-2.3177,-1.581,2.1057;-2.1372,-3.8848,-1.4919;.1195,-2.0149,2.3938;1.2985,-3.3739,.6758; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461451/Gau-2405825.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461451/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Pyrifluquinazon CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 19 19 19 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 20 21 25 26 26 26 27 27 28 28 28 29 29 30 31 31 32 18 23 23 23 24 24 24 22 25 12 15 22 16 22 25 26 38 30 32 15 16 19 33 34 20 18 19 21 23 24 35 21 36 37 28 27 39 40 29 30 41 42 43 31 44 45 32 46 47 1.3722 1.3281 1.3294 1.3294 1.325 1.3316 1.3331 1.2084 1.2025 1.3823 1.4507 1.3539 1.4204 1.4177 1.4058 1.4635 1.0126 1.3224 1.3265 1.4957 1.3881 1.3821 1.0971 1.0864 1.3885 1.513 1.3897 1.3902 1.5477 1.5495 1.0809 1.3849 1.0771 1.0799 1.5061 1.4995 1.0925 1.0948 1.3869 1.3918 1.0868 1.088 1.0884 1.3849 1.0839 1.0866 1.3857 1.0802 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 16 16 22 10 10 26 30 15 15 16 10 10 10 14 14 33 11 11 14 18 18 19 1 1 1 17 17 23 14 14 17 16 16 21 17 17 20 8 8 10 2 2 2 3 3 4 5 5 5 6 6 7 9 9 11 12 12 12 27 27 39 26 26 29 25 25 25 41 41 42 27 27 31 13 13 27 29 29 32 13 13 31 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 15 22 22 22 25 25 26 38 38 32 16 19 19 14 33 34 33 34 34 14 20 20 19 21 21 17 23 24 23 24 24 17 35 35 21 36 36 20 37 37 10 11 11 3 4 18 4 18 18 6 7 18 7 18 18 11 28 28 27 39 40 39 40 40 29 30 30 41 42 43 42 43 43 31 44 44 27 45 45 32 46 46 31 47 47 117.9495 120.7298 121.3192 117.0477 120.937 121.9975 113.1321 109.3911 110.7421 117.7621 115.8884 123.501 120.59 108.5821 110.6943 107.6437 110.6329 111.6927 107.5628 116.4064 123.9788 119.5706 118.636 122.4729 118.8649 109.4935 105.4996 104.6848 109.9922 113.9028 112.755 120.257 118.7177 121.0232 119.5815 121.3555 119.0619 121.1083 121.4511 117.44 123.8004 122.9705 113.2287 107.9512 108.1362 109.0103 108.0729 112.2998 111.2343 107.5536 108.0774 110.9943 107.6478 110.3952 111.9993 120.087 121.655 118.207 109.7772 106.1984 112.9996 110.6298 109.9341 107.2147 121.7344 120.9368 117.2481 107.2266 110.9735 113.3985 108.835 109.1032 107.227 119.2836 120.1732 120.5425 124.1333 116.2295 119.6367 118.3509 121.0116 120.6322 123.2196 116.1835 120.5969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 22 22 12 12 12 22 22 22 12 12 15 15 22 22 25 25 16 16 25 25 16 16 22 22 10 10 10 38 38 38 32 32 30 30 16 16 16 19 19 19 15 15 19 19 15 15 16 16 11 11 14 14 19 19 19 21 21 21 18 18 21 21 18 18 19 19 1 1 1 17 17 17 24 24 24 1 1 1 17 17 17 23 23 23 16 16 36 36 9 9 9 11 11 11 12 12 39 39 40 40 26 26 30 30 26 26 29 29 27 27 44 44 29 29 46 46 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31 12 12 12 12 15 15 15 15 15 15 22 22 22 22 16 16 16 16 22 22 22 22 25 25 25 25 26 26 26 26 26 26 30 30 32 32 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 28 28 28 28 28 28 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 26 38 26 38 14 33 34 14 33 34 8 11 8 11 14 20 14 20 8 10 8 10 9 28 9 28 27 39 40 27 39 40 27 45 31 47 10 33 34 10 33 34 11 20 11 20 17 35 17 35 21 36 21 36 1 23 24 1 23 24 14 35 14 35 20 37 20 37 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 17 37 17 37 41 42 43 41 42 43 29 30 29 30 29 30 31 44 31 44 13 45 13 45 32 46 32 46 13 47 13 47 109.5849 -126.4525 -69.9859 53.9767 -134.315 104.0574 -13.2416 45.2532 -76.3745 166.3265 -8.2998 171.4779 172.144 -8.0783 40.8904 -136.6739 -140.6145 41.8211 142.95 -36.8298 -35.5279 144.6923 -6.4734 170.9723 171.9461 -10.6081 -55.7042 -175.3308 67.4041 -178.9237 61.4497 -55.8154 0.1572 179.8982 0.2133 -179.8199 -39.5296 82.1356 -158.0763 138.8267 -99.508 20.28 0.1211 177.7989 -178.2867 -0.6089 -179.0855 0.3967 -0.8033 178.6789 179.2522 -1.1235 1.7604 -178.6152 -17.7157 97.7802 -134.5254 164.1702 -80.3339 47.3605 -177.1467 3.3833 1.0366 -178.4335 178.243 -2.0677 0.133 179.8224 57.7967 -61.7832 176.9458 -60.1981 -179.778 58.951 171.4741 51.8943 -69.3767 44.1382 -75.0268 165.0358 163.7074 44.5423 -75.395 -70.0345 170.8004 50.863 -1.5348 178.7638 178.8322 -0.8692 13.8633 -104.8774 134.3613 -163.5403 77.719 -43.0422 107.0241 -69.6182 -136.0954 47.2623 -17.8716 165.4861 -176.9367 2.7686 -0.1761 179.5292 176.6165 -3.1162 -0.1715 -179.9042 0.5106 179.681 -179.1936 -0.0231 -0.5481 179.4865 -179.7219 0.3127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 826 A 794 A 1272 826 3676.8256637121 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 794 RedAO= T EigKep= 1.51D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 8.53D-07 NBFU= 790 Berny optimization. local minimum Step number 15 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00298 0.00455 0.00645 0.00711 0.01098 0.01296 0.01378 0.01480 0.01506 0.01633 0.01703 0.01721 0.01974 0.02048 0.02178 0.02245 0.02253 0.02268 0.02273 0.02286 0.02292 0.02319 0.02357 0.02388 0.02430 0.02573 0.02712 0.03347 0.03703 0.03830 0.03929 0.05175 0.05638 0.06559 0.06923 0.07197 0.07311 0.07519 0.07720 0.08225 0.08284 0.08464 0.08865 0.09027 0.09480 0.09600 0.10624 0.12475 0.13548 0.15269 0.15996 0.15999 0.16001 0.16013 0.16016 0.16042 0.16071 0.16128 0.16285 0.19228 0.20376 0.21239 0.22007 0.22445 0.22867 0.23084 0.23382 0.23528 0.23791 0.24247 0.24429 0.24713 0.24766 0.24966 0.24999 0.25009 0.25053 0.25905 0.26039 0.26850 0.26922 0.27269 0.28807 0.29344 0.29987 0.31754 0.32024 0.33192 0.33806 0.34191 0.34481 0.34743 0.34926 0.35054 0.35128 0.35207 0.35306 0.35520 0.35607 0.35882 0.35908 0.36033 0.36147 0.36532 0.38563 0.39283 0.41377 0.42482 0.43436 0.43754 0.44509 0.45566 0.45971 0.46439 0.46795 0.47376 0.47634 0.47827 0.48553 0.49888 0.51097 0.53169 0.55330 0.58170 0.58981 0.59099 0.59370 0.59890 0.59925 0.60189 0.61506 0.84470 1.02072 1.03698 -6.42231389e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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1.86550 2.08084 2.09618 2.10609 2.16736 2.02898 2.08677 2.06801 2.11684 2.09805 2.15240 2.02855 2.10217 1.89534 -2.28192 -1.19681 0.90912 -2.33490 1.83188 -0.22049 0.75640 -1.36000 2.87081 -0.15401 2.97743 3.03907 -0.11268 0.68950 -2.40050 -2.48150 0.71169 2.49084 -0.64066 -0.62115 2.53054 -0.06921 3.03443 3.04153 -0.13801 -1.00097 -3.09396 1.13989 -3.08826 1.10193 -0.94740 0.00687 3.13535 0.00345 -3.12708 -0.68182 1.42652 -2.74554 2.42734 -1.74751 0.36362 0.01936 3.11114 -3.09084 0.00094 -3.12727 0.00043 -0.01934 3.10836 3.10963 -0.05063 0.02123 -3.13902 -0.25913 1.76802 -2.30098 2.90877 -1.34727 0.86693 -3.10049 0.05509 0.01540 -3.11221 3.12202 -0.02411 0.00696 -3.13917 1.04107 -1.04618 3.12267 -1.03851 -3.12576 1.04309 3.01560 0.92835 -1.18599 0.83855 -1.24229 2.95158 2.93629 0.85546 -1.23387 -1.14292 3.05942 0.97010 -0.02523 3.12081 3.13495 -0.00220 0.22143 -1.86576 2.33897 -2.88154 1.31445 -0.76401 1.89405 -1.18267 -2.35232 0.85415 -0.26218 2.94429 -3.07826 0.05060 0.00058 3.12945 3.07055 -0.05752 -0.00885 -3.13692 0.00868 3.12418 -3.12011 -0.00461 -0.01117 3.11890 -3.12696 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001559 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.125886e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 20 21 25 26 26 26 27 27 28 28 28 29 29 30 31 31 32 18 23 23 23 24 24 24 22 25 12 15 22 16 22 25 26 38 30 32 15 16 19 33 34 20 18 19 21 23 24 35 21 36 37 28 27 39 40 29 30 41 42 43 31 44 45 32 46 47 1.3849 1.3416 1.3402 1.343 1.3364 1.3456 1.3455 1.2171 1.2113 1.4071 1.4663 1.3625 1.4342 1.4348 1.4199 1.4858 1.0167 1.3343 1.3389 1.5033 1.3964 1.3883 1.0979 1.0867 1.3952 1.5186 1.3947 1.397 1.5599 1.5598 1.0816 1.3903 1.0784 1.0807 1.5107 1.5075 1.0937 1.0951 1.3939 1.3991 1.0884 1.0903 1.0908 1.3915 1.0852 1.0875 1.3922 1.0824 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 15 16 16 22 10 10 26 30 15 15 16 10 10 10 14 14 33 11 11 14 18 18 19 1 1 1 17 17 23 14 14 17 16 16 21 17 17 20 8 8 10 2 2 2 3 3 4 5 5 5 6 6 7 9 9 11 12 12 12 27 27 39 26 26 29 25 25 25 41 41 42 27 27 31 13 13 27 29 29 32 13 13 31 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 15 22 22 22 25 25 26 38 38 32 16 19 19 14 33 34 33 34 34 14 20 20 19 21 21 17 23 24 23 24 24 17 35 35 21 36 36 20 37 37 10 11 11 3 4 18 4 18 18 6 7 18 7 18 18 11 28 28 27 39 40 39 40 40 29 30 30 41 42 43 42 43 43 31 44 44 27 45 45 32 46 46 31 47 47 117.8362 120.239 121.8603 116.955 121.184 121.8383 112.3727 107.6527 109.4988 117.3754 116.3284 123.3343 120.3113 108.7253 109.9061 107.2321 110.6573 111.8909 108.3627 116.7252 123.2443 119.9648 118.6668 121.7801 119.5362 110.2133 105.3017 104.6614 110.7965 113.4621 111.9075 119.989 119.6775 120.3287 119.5032 120.4475 120.0407 120.6739 120.6786 118.647 123.6213 123.067 113.3091 107.9464 108.2794 109.1687 108.1957 112.1587 110.9717 107.6563 108.0448 111.517 107.9124 109.7742 111.7782 120.1938 121.8481 117.9211 110.2487 105.6775 111.5944 110.9199 110.0866 108.2236 121.668 120.8283 117.4048 106.8446 110.1006 112.4764 110.1285 110.4284 106.8882 119.2243 120.1022 120.6694 124.1804 116.2539 119.5614 118.4875 121.2849 120.2107 123.3234 116.2292 120.4443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 22 22 12 12 12 22 22 22 12 12 15 15 22 22 25 25 16 16 25 25 16 16 22 22 10 10 10 38 38 38 32 32 30 30 16 16 16 19 19 19 15 15 19 19 15 15 16 16 11 11 14 14 19 19 19 21 21 21 18 18 21 21 18 18 19 19 1 1 1 17 17 17 24 24 24 1 1 1 17 17 17 23 23 23 16 16 36 36 9 9 9 11 11 11 12 12 39 39 40 40 26 26 30 30 26 26 29 29 27 27 44 44 29 29 46 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 12 12 12 12 15 15 15 15 15 15 22 22 22 22 16 16 16 16 22 22 22 22 25 25 25 25 26 26 26 26 26 26 30 30 32 32 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 28 28 28 28 28 28 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 26 38 26 38 14 33 34 14 33 34 8 11 8 11 14 20 14 20 8 10 8 10 9 28 9 28 27 39 40 27 39 40 27 45 31 47 10 33 34 10 33 34 11 20 11 20 17 35 17 35 21 36 21 36 1 23 24 1 23 24 14 35 14 35 20 37 20 37 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 17 37 17 37 41 42 43 41 42 43 29 30 29 30 29 30 31 44 31 44 13 45 13 45 32 46 32 46 13 47 13 108.5856 -130.7651 -68.5472 52.1021 -133.7574 104.9833 -12.6048 43.3261 -77.9332 164.4787 -8.8421 170.5831 174.1432 -6.4316 39.5147 -137.53 -142.1883 40.7671 142.6985 -36.7303 -35.5866 144.9846 -3.9839 173.8454 174.2293 -7.9414 -57.3691 -177.2913 65.2946 -176.9488 63.1291 -54.285 0.3943 179.6438 0.1957 -179.1692 -39.0676 81.7302 -157.317 139.0794 -100.1228 20.83 1.1106 178.2577 -177.0961 0.0509 -179.1855 0.0198 -1.1093 178.0961 178.1733 -2.8955 1.2202 -179.8485 -14.8465 101.2994 -131.8362 166.6598 -77.1944 49.67 -177.6425 3.1574 0.8858 -178.3143 178.8775 -1.3842 0.3966 -179.8651 59.6433 -59.9473 178.9092 -59.5063 -179.097 59.7595 172.776 53.1853 -67.9582 48.0372 -71.1848 169.1064 168.2284 49.0063 -70.7025 -65.4926 175.2853 55.5765 -1.4468 178.8097 179.6176 -0.126 12.7259 -106.8565 134.0532 -165.0653 75.3523 -43.738 108.5509 -67.7396 -134.7463 48.9631 -14.9932 168.7162 -176.3803 2.8892 0.0319 179.3014 175.938 -3.2881 -0.506 -179.7321 0.4977 179.0024 -178.7675 -0.2628 -0.639 178.7002 -179.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0664644859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.21772239999973 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0.000000 2.657809 0.000000 2.752133 2.149346 0.000000 3.506651 2.151831 2.152033 0.000000 2.561696 4.158545 2.763028 3.715144 0.000000 2.835494 4.711420 4.181722 4.167623 2.143111 0.000000 3.493493 4.160842 3.206125 2.745702 2.151515 2.150944 0.000000 7.832503 8.201639 9.678308 8.451954 9.398343 7.641325 8.571568 0.000000 7.291985 6.570495 7.984396 6.127829 8.419947 7.090401 6.927700 4.051437 0.000000 6.085351 6.542308 8.126326 7.252843 8.031777 6.552221 7.605484 2.261356 4.538642 0.000000 6.271880 6.189220 7.703893 6.287346 7.792139 6.268785 6.769303 2.309730 2.262117 2.314524 0.000000 6.749027 7.528930 9.038664 8.384528 8.733626 7.224115 8.543657 2.743269 5.840852 1.382323 3.610019 0.000000 4.089389 6.205874 6.835277 7.088448 5.686320 4.515188 6.406592 6.161701 7.834817 4.481939 5.876941 4.284747 0.000000 4.042713 4.257616 5.790475 4.869861 5.949186 4.739694 5.441986 4.003426 3.990943 2.392628 2.387076 3.542840 4.148559 0.000000 4.998884 5.231974 6.934149 6.195774 7.158262 5.983069 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5.382772 2.757410 4.250846 2.396694 1.390182 2.545671 2.393585 1.384874 0.000000 6.737249 7.013193 8.543844 7.365744 8.418134 6.789722 7.653535 1.208432 3.552759 1.353913 1.417701 2.378356 5.438648 2.821670 2.445327 2.420464 4.965152 6.429729 4.154950 3.620285 4.733186 0.000000 2.326672 1.328124 1.329437 1.329393 3.039904 3.732971 2.889169 8.411157 6.679133 6.925831 6.392151 7.919004 6.179019 4.554656 5.760980 5.017663 2.507139 1.547681 3.378996 4.490626 3.270173 7.274859 0.000000 2.315621 3.717805 2.901009 3.039578 1.325000 1.331566 1.333109 8.218371 7.127499 6.988974 6.555124 7.795446 5.246678 4.873502 6.188429 5.164548 2.567133 1.549531 3.714371 4.409019 3.076969 7.252341 2.579061 0.000000 7.326393 6.868357 8.397101 6.724696 8.686206 7.224198 7.402398 2.904440 1.202461 3.558384 1.405830 4.792188 7.271011 3.596861 3.907448 2.459037 5.118479 6.603841 4.790495 3.038325 4.379697 2.469493 7.070248 7.406499 0.000000 6.829092 8.050595 9.284828 8.721355 8.533634 6.842721 8.410478 3.124052 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8974,1.0349,1.1031;3.1134,-1.4134,2.2146;4.9288,-.8197,1.1872;3.6346,-2.3304,.3117;4.6661,.9772,-.8317;2.6979,1.2465,-1.6924;3.7134,-.6691,-1.8768;-4.6535,-.4784,-.579;-2.3011,-3.8307,-.73;-3.199,.3208,.9766;-2.6785,-1.6506,-.1657;-3.8965,1.5302,1.1525;-.2243,3.7074,.5516;-.9015,-.4139,.8931;-1.9964,.1001,1.7859;-1.2837,-1.3243,-.0943;1.377,-.51,.1137;2.823,-.0772,.2813;.4198,.0007,.9903;-.3351,-1.8219,-.9881;.9918,-1.4241,-.8701;-3.6088,-.5773,.0375;3.6511,-1.1819,1.0075;3.4954,.3718,-1.0525;-3.1105,-2.9705,-.4613;-3.7421,2.4459,-.0073;-2.283,2.7338,-.2541;-4.5899,-3.2657,-.3789;-1.61,2.2097,-1.3564;-1.5341,3.479,.6632;-.2455,2.4455,-1.4945;.4018,3.1923,-.514;-2.2119,-.6185,2.5875;-1.7351,1.0519,2.2405;.6987,.7296,1.7391;-.6221,-2.5234,-1.7552;1.7185,-1.8331,-1.5575;-4.8797,1.3036,1.2775;-4.2799,3.3589,.2634;-4.202,2.0327,-.9111;-4.6953,-4.349,-.3695;-5.1044,-2.8462,-1.2438;-5.0533,-2.8304,.5074;-2.146,1.6153,-2.0893;-2.023,3.9005,1.5383;.3131,2.0411,-2.3287;1.469,3.3775,-.579; 0.2221927 0.1057177 0.0844884 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= 819 819 819 819 819 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 794 RedAO= T EigKep= 1.59D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 9.05D-07 NBFU= 790 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= 819 818 818 819 819 MxSgAt= 47 MxSgA2= 47. 1 -1.36364888e+00 2.28711776e-01 9.55831363e-02 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 9 9 9 9 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001249658 -0.008819414 -0.006287254 -0.005772984 0.001008441 -0.012402159 0.011501184 -0.004400037 -0.001168995 -0.000649620 0.010966840 0.007289485 0.010866695 -0.005793471 -0.003033293 -0.009307574 -0.008229795 0.005958675 0.002059444 0.011416261 0.005783846 -0.013163497 -0.001588479 0.007664695 0.010232500 0.012231410 0.003943888 0.001913968 0.004203005 -0.002387502 0.001022851 0.001525339 0.001395347 -0.007069826 -0.007180756 -0.008407156 0.006256366 -0.006559441 -0.008683589 0.000656513 -0.000689285 -0.002643665 0.006284712 -0.001230175 -0.007720971 0.003985477 0.000331016 0.000708943 -0.000512927 0.000077622 0.000467944 -0.005900913 0.002250858 0.001993187 0.000431605 -0.003823069 -0.004497422 -0.000205789 0.002777040 0.004714059 0.003523294 0.002428776 0.004556823 0.000764939 0.000606736 -0.002469489 0.000036041 -0.002724804 0.003355763 -0.000630979 0.002628775 -0.003535464 -0.009740518 -0.001780439 -0.000944904 -0.002756532 -0.006935129 0.005692432 -0.001787968 -0.000890229 0.001392869 -0.004648235 0.003014656 -0.000509113 -0.002495704 0.002817821 0.004366204 -0.007524829 -0.001954819 -0.005300829 0.002026834 0.001900614 0.004334399 0.008033135 0.000705945 0.005469077 -0.000941055 0.001305681 -0.000337954 -0.000242710 -0.000702820 0.000363310 0.001707444 -0.000547738 0.000186045 -0.001830926 0.001123238 -0.000295201 0.002706211 -0.000842221 0.000064733 -0.002777457 0.001412702 0.000003243 -0.000380379 -0.001026757 -0.000783935 -0.000351836 0.002452124 0.000284472 0.001577334 0.001775183 0.000168723 0.000057418 -0.002211698 0.001150692 0.000172629 -0.002656653 -0.001022988 -0.000696737 0.000627008 0.000559723 -0.000866256 -0.000101995 -0.000777229 0.001542510 0.000685185 0.000948488 0.001646490 0.000416949 0.000392051 0.013163497 0.004513015 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1801.98143322571 -1801.98143547473 -0.000002249025 -1801.98143547222 0.000000002507 -1801.98143550081 -0.000000028582 -1801.98143550223 -0.000000001424 -1801.98143550273 -0.000000000504 -1801.98143550307 -0.000000000336 -1801.98143550272 0.000000000346 -1801.98143550 8 1.795764607295e+03 -1.154353327796e+04 4.291312732756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414197734 LenY= 1413514632 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) PT231345.100S 2024-08-23T02:59:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.002559 -0.031831 -0.020991 -0.024232 -0.026894 -0.016137 -0.002091 -0.269460 -0.250430 0.127010 0.050388 -0.147346 0.044703 0.609636 -0.842862 -0.088819 0.189916 -0.710391 -0.267701 -0.167417 -0.366518 -0.093019 0.570760 0.396241 0.348264 -0.397847 0.490937 -0.574687 -0.218681 -0.496392 0.229326 -0.562484 0.194391 0.193279 0.130376 0.150972 0.154989 0.266449 0.164067 0.182096 0.172556 0.196009 0.157234 0.131197 0.137264 0.130416 0.155194 -0.00000 -24.75020 -24.74732 -24.74507 -24.74418 -24.74190 -24.74176 -24.72551 -19.12386 -19.12322 -14.39904 -14.39107 -14.36985 -14.32367 -10.46956 -10.46450 -10.34487 -10.33498 -10.30996 -10.25229 -10.24370 -10.22756 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6.78327 6.82371 23.45544 23.53681 23.60047 23.70073 23.71153 23.83553 23.86141 23.87448 23.88643 23.94621 23.96562 23.97867 23.98636 24.02767 24.05476 24.07230 24.09785 24.13297 24.16897 35.49460 35.52647 35.58245 35.66216 50.01044 50.03629 66.73330 66.74652 66.76965 66.77835 66.79704 66.80822 66.83225 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.013627 -0.032815 -0.025093 -0.025402 -0.028483 -0.016231 -0.003232 -0.274426 -0.255445 0.119968 0.061648 -0.133772 0.040403 0.517135 -0.801748 -0.044454 0.213672 -0.629419 -0.250479 -0.126223 -0.438637 -0.123449 0.545900 0.348496 0.342059 -0.401832 0.511998 -0.551255 -0.237157 -0.505937 0.233134 -0.564208 0.197899 0.194734 0.134510 0.155231 0.161746 0.263649 0.166423 0.184214 0.173474 0.195896 0.157879 0.131925 0.140864 0.132574 0.157892 -0.00000 -1.35921995e+00 2.24401483e-01 2.46410351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4548 0.5704 0.0626 3.5021 -181.6476 -198.7030 -177.9737 -5.1967 -9.7063 -3.9801 4.4605 -12.5949 8.1344 -5.1967 -9.7063 -3.9801 56.1652 -13.7879 -1.8067 16.6309 -1.9067 24.4717 31.4177 -14.5830 -3.5879 3.4979 -9499.0971 -4950.0300 -1324.1762 -12.6816 -161.7715 -113.0242 -90.3776 4.5971 -12.8367 -2125.5176 -1797.7034 -985.9964 -6.9741 -46.9606 4.7680 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7675,-1.0884,-1.0883;3.0039,1.3412,-2.2363;4.815,.7469,-1.2017;3.535,2.2818,-.3477;4.5386,-1.0174,.8439;2.5689,-1.2565,1.7103;3.6013,.6526,1.8652;-4.7681,.5162,.5774;-2.3863,3.8495,.6765;-3.3223,-.3189,-.9673;-2.7833,1.6647,.1451;-4.0305,-1.5245,-1.1246;-.377,-3.7248,-.4944;-1.0183,.3968,-.8967;-2.1185,-.1208,-1.7808;-1.3915,1.3251,.0774;1.2617,.4845,-.1207;2.7037,.0365,-.2831;.2993,-.0308,-.9888;-.4377,1.8276,.9629;.8856,1.4164,.8496;-3.7232,.5967,-.0413;3.5407,1.1229,-1.0263;3.3734,-.3985,1.0567;-3.2035,2.9926,.4214;-3.883,-2.4242,.0486;-2.4263,-2.7213,.2984;-4.6802,3.2995,.3359;-1.7476,-2.1867,1.3922;-1.6848,-3.4866,-.6083;-.3851,-2.4324,1.5326;.2547,-3.1994,.5628;-2.3285,.5876,-2.5928;-1.8661,-1.0815,-2.2214;.571,-.7732,-1.727;-.7178,2.5429,1.7197;1.6165,1.8292,1.5303;-5.0118,-1.2912,-1.252;-4.4291,-3.3364,-.208;-4.3384,-1.9936,.9466;-4.7761,4.3834,.3104;-5.1976,2.8975,1.2073;-5.1483,2.8551,-.5435;-2.2776,-1.5768,2.1166;-2.1783,-3.9167,-1.4766;.1779,-2.0206,2.3603;1.3202,-3.393,.6297; Optimization Pyrifluquinazon CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 19 19 19 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 20 21 25 26 26 26 27 27 28 28 28 29 29 30 31 31 32 18 23 23 23 24 24 24 22 25 12 15 22 16 22 25 26 38 30 32 15 16 19 33 34 20 18 19 21 23 24 35 21 36 37 28 27 39 40 29 30 41 42 43 31 44 45 32 46 47 1.3849 1.3416 1.3402 1.343 1.3364 1.3456 1.3455 1.2171 1.2113 1.4071 1.4663 1.3625 1.4342 1.4348 1.4199 1.4858 1.0167 1.3343 1.3389 1.5033 1.3964 1.3883 1.0979 1.0867 1.3952 1.5186 1.3947 1.397 1.5599 1.5598 1.0816 1.3903 1.0784 1.0807 1.5107 1.5075 1.0937 1.0951 1.3939 1.3991 1.0884 1.0903 1.0908 1.3915 1.0852 1.0875 1.3922 1.0824 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 15 16 16 22 10 10 26 30 15 15 16 10 10 10 14 14 33 11 11 14 18 18 19 1 1 1 17 17 23 14 14 17 16 16 21 17 17 20 8 8 10 2 2 2 3 3 4 5 5 5 6 6 7 9 9 11 12 12 12 27 27 39 26 26 29 25 25 25 41 41 42 27 27 31 13 13 27 29 29 32 13 13 31 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 15 22 22 22 25 25 26 38 38 32 16 19 19 14 33 34 33 34 34 14 20 20 19 21 21 17 23 24 23 24 24 17 35 35 21 36 36 20 37 37 10 11 11 3 4 18 4 18 18 6 7 18 7 18 18 11 28 28 27 39 40 39 40 40 29 30 30 41 42 43 42 43 43 31 44 44 27 45 45 32 46 46 31 47 47 117.8362 120.239 121.8603 116.955 121.184 121.8383 112.3727 107.6527 109.4988 117.3754 116.3284 123.3343 120.3113 108.7253 109.9061 107.2321 110.6573 111.8909 108.3627 116.7252 123.2443 119.9648 118.6668 121.7801 119.5362 110.2133 105.3017 104.6614 110.7965 113.4621 111.9075 119.989 119.6775 120.3287 119.5032 120.4475 120.0407 120.6739 120.6786 118.647 123.6213 123.067 113.3091 107.9464 108.2794 109.1687 108.1957 112.1587 110.9717 107.6563 108.0448 111.517 107.9124 109.7742 111.7782 120.1938 121.8481 117.9211 110.2487 105.6775 111.5944 110.9199 110.0866 108.2236 121.668 120.8283 117.4048 106.8446 110.1006 112.4764 110.1285 110.4284 106.8882 119.2243 120.1022 120.6694 124.1804 116.2539 119.5614 118.4875 121.2849 120.2107 123.3234 116.2292 120.4443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 22 22 12 12 12 22 22 22 12 12 15 15 22 22 25 25 16 16 25 25 16 16 22 22 10 10 10 38 38 38 32 32 30 30 16 16 16 19 19 19 15 15 19 19 15 15 16 16 11 11 14 14 19 19 19 21 21 21 18 18 21 21 18 18 19 19 1 1 1 17 17 17 24 24 24 1 1 1 17 17 17 23 23 23 16 16 36 36 9 9 9 11 11 11 12 12 39 39 40 40 26 26 30 30 26 26 29 29 27 27 44 44 29 29 46 46 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31 12 12 12 12 15 15 15 15 15 15 22 22 22 22 16 16 16 16 22 22 22 22 25 25 25 25 26 26 26 26 26 26 30 30 32 32 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 28 28 28 28 28 28 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 26 38 26 38 14 33 34 14 33 34 8 11 8 11 14 20 14 20 8 10 8 10 9 28 9 28 27 39 40 27 39 40 27 45 31 47 10 33 34 10 33 34 11 20 11 20 17 35 17 35 21 36 21 36 1 23 24 1 23 24 14 35 14 35 20 37 20 37 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 17 37 17 37 41 42 43 41 42 43 29 30 29 30 29 30 31 44 31 44 13 45 13 45 32 46 32 46 13 47 13 47 108.5856 -130.7651 -68.5472 52.1021 -133.7574 104.9833 -12.6048 43.3261 -77.9332 164.4787 -8.8421 170.5831 174.1432 -6.4316 39.5147 -137.53 -142.1883 40.7671 142.6985 -36.7303 -35.5866 144.9846 -3.9839 173.8454 174.2293 -7.9414 -57.3691 -177.2913 65.2946 -176.9488 63.1291 -54.285 0.3943 179.6438 0.1957 -179.1692 -39.0676 81.7302 -157.317 139.0794 -100.1228 20.83 1.1106 178.2577 -177.0961 0.0509 -179.1855 0.0198 -1.1093 178.0961 178.1733 -2.8955 1.2202 -179.8485 -14.8465 101.2994 -131.8362 166.6598 -77.1944 49.67 -177.6425 3.1574 0.8858 -178.3143 178.8775 -1.3842 0.3966 -179.8651 59.6433 -59.9473 178.9092 -59.5063 -179.097 59.7595 172.776 53.1853 -67.9582 48.0372 -71.1848 169.1064 168.2284 49.0063 -70.7025 -65.4926 175.2853 55.5765 -1.4468 178.8097 179.6176 -0.126 12.7259 -106.8565 134.0532 -165.0653 75.3523 -43.738 108.5509 -67.7396 -134.7463 48.9631 -14.9932 168.7162 -176.3803 2.8892 0.0319 179.3014 175.938 -3.2881 -0.506 -179.7321 0.4977 179.0024 -178.7675 -0.2628 -0.639 178.7002 -179.1604 0.1788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00183 0.00245 0.00387 0.00480 0.00695 0.00751 0.00777 0.00824 0.00978 0.01271 0.01492 0.01615 0.01699 0.01756 0.01838 0.01920 0.02018 0.02063 0.02183 0.02238 0.02253 0.02431 0.02703 0.02859 0.03040 0.03469 0.03792 0.03919 0.03986 0.04283 0.04896 0.05170 0.05349 0.05397 0.05517 0.05627 0.06431 0.07565 0.08338 0.08510 0.08580 0.09010 0.09231 0.10209 0.10395 0.11010 0.11092 0.11496 0.11821 0.11956 0.12273 0.12328 0.12437 0.12954 0.13058 0.13096 0.13870 0.13886 0.14539 0.17593 0.17834 0.18255 0.18421 0.18523 0.18958 0.19687 0.20006 0.20079 0.20556 0.20903 0.21195 0.21415 0.22284 0.22367 0.22487 0.22826 0.23501 0.24506 0.24655 0.25225 0.25901 0.26693 0.27177 0.27410 0.27983 0.28012 0.29007 0.30142 0.30471 0.31630 0.32273 0.32555 0.32889 0.33064 0.33807 0.34022 0.34097 0.34368 0.34402 0.34612 0.34677 0.34910 0.34939 0.35148 0.35406 0.35495 0.35617 0.36125 0.36522 0.36650 0.36878 0.36892 0.38029 0.38684 0.39315 0.41536 0.42034 0.42650 0.43781 0.44005 0.44973 0.46389 0.46658 0.47247 0.47912 0.49603 0.51187 0.52259 0.53036 0.54747 0.63604 0.80876 0.83613 0.86487 Angle between quadratic step and forces= 76.36 degrees. 1 2 0.00057024 0.00000032 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.61703 2.53516 2.53253 2.53781 2.52546 2.54281 2.54270 2.29993 2.28900 2.65904 2.77090 2.57476 2.71019 2.71146 2.68330 2.80773 1.92122 2.52137 2.53019 2.84091 2.63877 2.62349 2.07466 2.05355 2.63647 2.86982 2.63564 2.63995 2.94778 2.94753 2.04397 2.62731 2.03783 2.04221 2.85489 2.84880 2.06673 2.06942 2.63401 2.64393 2.05684 2.06038 2.06129 2.62961 2.05078 2.05500 2.63093 2.04541 2.05041 2.05663 2.09857 2.12686 2.04125 2.11506 2.12648 1.96127 1.87889 1.91111 2.04859 2.03031 2.15259 2.09983 1.89761 1.91822 1.87155 1.93133 1.95287 1.89129 2.03724 2.15102 2.09378 2.07113 2.12546 2.08630 1.92359 1.83786 1.82669 1.93376 1.98029 1.95315 2.09420 2.08877 2.10013 2.08572 2.10220 2.09511 2.10616 2.10624 2.07078 2.15760 2.14792 1.97762 1.88402 1.88983 1.90535 1.88837 1.95754 1.93682 1.87896 1.88574 1.94634 1.88343 1.91592 1.95090 2.09778 2.12665 2.05811 1.92420 1.84442 1.94769 1.93592 1.92137 1.88886 2.12351 2.10885 2.04910 1.86479 1.92162 1.96308 1.92210 1.92734 1.86555 2.08086 2.09618 2.10608 2.16736 2.02901 2.08674 2.06800 2.11682 2.09807 2.15240 2.02858 2.10215 1.89518 -2.28228 -1.19637 0.90935 -2.33451 1.83230 -0.22000 0.75618 -1.36019 2.87069 -0.15432 2.97724 3.03937 -0.11225 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5.837728 9.886389 9.076678 9.069588 4.295852 4.117117 2.486649 0.000000 C19H15F7N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8974,1.0349,1.1031;3.1134,-1.4134,2.2146;4.9288,-.8197,1.1872;3.6346,-2.3304,.3117;4.6661,.9772,-.8317;2.6979,1.2465,-1.6924;3.7134,-.6691,-1.8768;-4.6535,-.4784,-.579;-2.3011,-3.8307,-.73;-3.199,.3208,.9766;-2.6785,-1.6506,-.1657;-3.8965,1.5302,1.1525;-.2243,3.7074,.5516;-.9015,-.4139,.8931;-1.9964,.1001,1.7859;-1.2837,-1.3243,-.0943;1.377,-.51,.1137;2.823,-.0772,.2813;.4198,.0007,.9903;-.3351,-1.8219,-.9881;.9918,-1.4241,-.8701;-3.6088,-.5773,.0375;3.6511,-1.1819,1.0075;3.4954,.3718,-1.0525;-3.1105,-2.9705,-.4613;-3.7421,2.4459,-.0073;-2.283,2.7338,-.2541;-4.5899,-3.2657,-.3789;-1.61,2.2097,-1.3564;-1.5341,3.479,.6632;-.2455,2.4455,-1.4945;.4018,3.1923,-.514;-2.2119,-.6185,2.5875;-1.7351,1.0519,2.2405;.6987,.7296,1.7391;-.6221,-2.5234,-1.7552;1.7185,-1.8331,-1.5575;-4.8797,1.3036,1.2775;-4.2799,3.3589,.2634;-4.202,2.0327,-.9111;-4.6953,-4.349,-.3695;-5.1044,-2.8462,-1.2438;-5.0533,-2.8304,.5074;-2.146,1.6153,-2.0893;-2.023,3.9005,1.5383;.3131,2.0411,-2.3287;1.469,3.3775,-.579; 0.2221927 0.1057177 0.0844884 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= 794 RedAO= T EigKep= 1.59D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 9.05D-07 NBFU= 790 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= 819 818 818 818 819 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1801.98143550260 -1801.98143550273 -0.000000000139 -1801.98143550 2 1.795764607328e+03 -1.154353327849e+04 4.291312733251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414197734 LenY= 1413514632 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14581 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.19% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.93D-14 1.00D-09 XBig12= 3.09D+02 6.78D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.93D-14 1.00D-09 XBig12= 9.96D+01 1.45D+00. 141 vectors produced by pass 2 Test12= 7.93D-14 1.00D-09 XBig12= 1.09D+00 9.10D-02. 141 vectors produced by pass 3 Test12= 7.93D-14 1.00D-09 XBig12= 6.72D-03 4.70D-03. 141 vectors produced by pass 4 Test12= 7.93D-14 1.00D-09 XBig12= 2.04D-05 2.36D-04. 138 vectors produced by pass 5 Test12= 7.93D-14 1.00D-09 XBig12= 3.41D-08 1.41D-05. 67 vectors produced by pass 6 Test12= 7.93D-14 1.00D-09 XBig12= 5.23D-11 5.88D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 7.40D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 913 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.584 14.452 235.578 -6.629 28.623 198.375 451.147 17.009 348.930 -8.516 75.549 357.661 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT220617.500S 2024-08-23T10:41:19.000 -24.75020 -24.74732 -24.74507 -24.74418 -24.74190 -24.74176 -24.72551 -19.12386 -19.12322 -14.39904 -14.39107 -14.36985 -14.32367 -10.46956 -10.46450 -10.34487 -10.33498 -10.30996 -10.25229 -10.24370 -10.22756 -10.22550 -10.22015 -10.21790 -10.21782 -10.21118 -10.21012 -10.20588 -10.20536 -10.20502 -10.19496 -10.18606 -1.36028 -1.35238 -1.27383 -1.26790 -1.26517 -1.26244 -1.25998 -1.10391 -1.07501 -1.02350 -0.97880 -0.95897 -0.90365 -0.87988 -0.85545 -0.82775 -0.80100 -0.78934 -0.78385 -0.76114 -0.75232 -0.72777 -0.71297 -0.70375 -0.66788 -0.66328 -0.64925 -0.64864 -0.64219 -0.63244 -0.62982 -0.62682 -0.61839 -0.61718 -0.59344 -0.58812 -0.57745 -0.55366 -0.53768 -0.53494 -0.51953 -0.51521 -0.51177 -0.51092 -0.50687 -0.50373 -0.50238 -0.50039 -0.48686 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2.53424 2.54907 2.56468 2.58241 2.58753 2.59222 2.60134 2.61488 2.62965 2.65060 2.65757 2.67531 2.68544 2.69567 2.70812 2.71861 2.73194 2.74736 2.75455 2.76644 2.77955 2.78497 2.78691 2.80253 2.81347 2.81577 2.82744 2.83037 2.83323 2.84366 2.85305 2.87181 2.87388 2.88214 2.89727 2.89866 2.90534 2.91075 2.91370 2.92143 2.92467 2.93176 2.93497 2.94103 2.94667 2.96031 2.96664 2.97292 2.97543 2.98694 2.99526 3.00160 3.01090 3.01912 3.03303 3.04114 3.05213 3.06265 3.08006 3.08743 3.10539 3.14049 3.18017 3.18772 3.22490 3.23073 3.24793 3.26442 3.27288 3.29133 3.35203 3.35696 3.38072 3.40307 3.41997 3.43447 3.45867 3.49180 3.50188 3.50455 3.52155 3.53014 3.55752 3.57810 3.60090 3.62880 3.64902 3.65406 3.68453 3.68975 3.69293 3.70715 3.71585 3.72759 3.72956 3.73487 3.74159 3.74430 3.75319 3.75543 3.76570 3.76807 3.77250 3.77816 3.78862 3.79509 3.79942 3.81998 3.83351 3.83981 3.85116 3.85896 3.86255 3.88838 3.90102 3.90709 3.91180 3.94504 3.96629 3.97604 3.98450 4.02404 4.02741 4.03510 4.06440 4.07286 4.08042 4.08647 4.10428 4.11932 4.15217 4.16550 4.17590 4.19446 4.19752 4.20827 4.22123 4.25011 4.34401 4.36213 4.44556 4.50691 4.56577 4.66771 4.73573 4.76344 4.85064 4.86607 4.92603 4.93015 4.94357 4.95488 4.96756 5.06309 5.07742 5.14003 5.20630 5.22490 5.23236 5.33584 5.77734 5.82168 6.29002 6.32507 6.34471 6.35087 6.36941 6.37770 6.38535 6.39318 6.39988 6.40963 6.42951 6.43713 6.45068 6.47478 6.49282 6.51725 6.63564 6.74710 6.77415 6.78327 6.82371 23.45544 23.53681 23.60047 23.70073 23.71153 23.83553 23.86141 23.87448 23.88643 23.94621 23.96562 23.97867 23.98636 24.02767 24.05476 24.07230 24.09785 24.13297 24.16897 35.49460 35.52647 35.58245 35.66216 50.01044 50.03629 66.73330 66.74652 66.76965 66.77835 66.79704 66.80822 66.83225 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.013627 -0.032815 -0.025093 -0.025402 -0.028483 -0.016231 -0.003232 -0.274426 -0.255444 0.119968 0.061648 -0.133772 0.040403 0.517134 -0.801748 -0.044454 0.213672 -0.629419 -0.250478 -0.126223 -0.438637 -0.123449 0.545900 0.348496 0.342059 -0.401832 0.511998 -0.551255 -0.237157 -0.505937 0.233134 -0.564208 0.197899 0.194734 0.134510 0.155231 0.161746 0.263649 0.166423 0.184214 0.173474 0.195896 0.157879 0.131925 0.140864 0.132574 0.157892 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C -0.013627 -0.032815 -0.025093 -0.025402 -0.028483 -0.016231 -0.003232 -0.274426 -0.255444 0.119968 0.061648 0.129877 0.040403 0.517134 -0.409114 -0.044454 0.213672 -0.629419 -0.115969 0.029008 -0.276890 -0.123449 0.545900 0.348496 0.342059 -0.051194 0.511998 -0.024007 -0.105232 -0.365073 0.365708 -0.406316 0.00000 -1.35921933e+00 2.24401251e-01 2.46405968e-02 3.06584361e+02 1.44518542e+01 2.35578096e+02 -6.62926909e+00 2.86229830e+01 1.98374764e+02 -2.7570 -0.0009 -0.0005 0.0002 1.8734 2.9578 15.2145 26.7544 42.6723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1684 26.7509 42.6712 42.9255 49.2128 58.4896 62.3688 72.2077 74.1058 85.2530 107.5626 117.2838 126.5407 145.3244 155.6209 193.0312 199.1440 208.6815 221.6344 226.1260 253.8828 276.6228 286.7876 303.1501 313.8778 323.7500 340.8598 361.9468 369.1761 380.6634 396.2332 404.2373 413.7247 417.4975 437.4789 449.9738 482.7770 492.0324 507.7192 510.5470 530.6093 547.1494 552.1064 577.8259 598.7933 613.9912 616.8302 622.4913 633.3672 643.0403 688.4909 711.7108 731.9985 734.7222 744.4555 767.5487 783.2540 795.3298 805.9874 843.3943 849.3879 863.7241 906.7252 927.4607 944.9498 955.3542 970.2658 975.2408 984.0580 994.6692 1009.9169 1013.1515 1023.1004 1024.9551 1040.6871 1045.1361 1056.6227 1068.5870 1100.5233 1132.0110 1142.1626 1148.7948 1157.1602 1161.8425 1198.2218 1199.2303 1206.4873 1217.6465 1224.5068 1238.1141 1243.5166 1251.5709 1255.5092 1260.7139 1272.3683 1285.0942 1294.8143 1300.0787 1311.6991 1336.4039 1347.7250 1366.9080 1392.4795 1404.1255 1418.8669 1457.1017 1463.5994 1472.5925 1481.5783 1496.9268 1506.0345 1510.6545 1524.3562 1537.1892 1613.8903 1626.2725 1634.6304 1655.7433 1750.9735 1766.0209 2996.3778 3026.3276 3058.4881 3072.4668 3126.3582 3136.9406 3144.9975 3153.0169 3161.8141 3166.3872 3202.2088 3206.7901 3217.8248 3245.2404 3501.5112 11.3817 6.3809 8.7078 7.5806 12.0575 5.8564 5.0520 8.0697 6.6177 6.5977 7.8464 9.9237 5.2991 8.6870 5.8665 1.7916 2.1272 5.2199 7.3198 3.9898 12.1873 6.4422 4.7667 8.9959 8.2726 8.2555 16.3801 2.8140 7.9166 3.9766 5.6104 4.0846 3.8004 3.8737 5.4850 4.1736 5.4029 7.7549 8.3535 4.5329 17.8064 10.7706 13.3050 3.7149 4.2066 3.4493 5.5943 7.1320 4.5398 6.9113 6.4937 8.9193 2.0020 7.1697 9.2041 9.3132 4.9667 2.6067 2.2673 1.7383 3.5961 2.8624 1.7174 3.3265 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1.5920 1.9364 1.3812 1.4653 2.6873 1.1588 1.7005 5.8889 8.4748 3.3426 1.1429 8.8559 2.2513 3.8272 7.9326 1.7335 1.5552 1.7719 2.1853 1.6016 1.6349 4.3739 3.5595 6.4238 4.0358 3.3716 3.5189 1.8813 1.8134 6.0967 1.3926 1.6830 1.4655 2.5763 2.7047 1.3403 4.4924 1.3660 1.4733 2.1702 1.7609 1.7287 3.4509 7.9188 11.4112 8.8166 9.4264 20.4838 20.6336 5.6756 5.7200 5.7034 6.1432 6.3322 6.3212 6.3609 6.4751 6.4187 6.4449 6.6188 6.6128 6.6490 6.7876 7.7627 0.0657 0.8436 0.1011 1.0113 0.4943 3.7220 1.1179 0.1589 0.8516 0.6594 0.7873 1.6667 0.6310 1.5623 1.2718 1.0366 1.7019 1.8415 4.2808 4.2203 0.7509 0.3268 4.1667 1.2408 2.2769 2.1862 0.4717 9.8699 5.6921 9.7337 1.5815 1.9178 5.9896 11.2809 1.5245 6.0285 10.1023 12.3378 10.9455 0.5691 2.8970 1.4658 0.2411 4.3794 11.2212 17.9988 18.6646 6.4627 6.7596 4.2717 19.6406 32.1551 39.9917 14.4555 9.6518 6.5837 2.3105 47.8357 22.1679 31.2896 9.9472 18.6044 31.7151 33.3313 4.6767 4.8151 80.7003 14.9121 29.4818 2.7524 1.5991 4.3489 58.2044 38.9583 58.2785 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Pyrifluquinazon CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 19 19 19 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 826 A 794 A 794 1272 826 118 118 3654.5408381752 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0663357692 0.000000 2.697494 0.000000 2.751951 2.168811 0.000000 3.534860 2.175649 2.173374 0.000000 2.622091 4.172052 2.715445 3.648514 0.000000 2.810656 4.744758 4.187869 4.205729 2.165067 0.000000 3.528415 4.201613 3.299686 2.748748 2.170370 2.175966 0.000000 7.882612 8.306810 9.749664 8.539086 9.436013 7.632662 8.469070 0.000000 7.352460 6.620455 8.063057 6.210378 8.465737 7.189827 6.890905 4.098065 0.000000 6.139409 6.662369 8.210152 7.360014 8.097021 6.538654 7.543424 2.274654 4.577495 0.000000 6.317593 6.266384 7.771147 6.367483 7.828923 6.295146 6.689290 2.333595 2.283300 2.337164 0.000000 6.812122 7.676717 9.132863 8.504642 8.806931 7.187493 8.480805 2.757777 5.901477 1.407102 3.652199 0.000000 4.146232 6.334729 6.888595 7.169629 5.769200 4.430644 6.368371 6.198129 7.923241 4.527531 5.936784 4.311229 0.000000 4.071239 4.343376 5.851802 4.958572 5.992421 4.732616 5.388402 4.030954 4.033286 2.413585 2.409967 3.580058 4.190528 0.000000 5.028845 5.346463 7.011614 6.307844 7.211840 5.953923 6.827055 3.603818 4.676892 1.466297 2.709030 2.461055 4.204347 1.503343 0.000000 4.947872 4.967258 6.363337 5.036577 6.421955 5.001592 5.345788 3.507967 2.778680 2.742565 1.434173 4.065608 5.182406 1.396376 2.464140 0.000000 2.382744 2.871412 3.723383 2.906872 3.731529 2.844694 3.073482 6.070206 5.026610 4.730190 4.222021 5.749017 4.532366 2.410027 3.814196 2.790267 0.000000 1.384871 2.367976 2.409623 2.395067 2.397492 2.379836 2.408453 7.536479 6.431718 6.075061 5.739410 6.963786 4.866453 3.789387 5.051886 4.308255 1.518642 0.000000 2.687114 3.279335 4.587195 4.028545 4.722719 3.733386 4.417696 5.332060 5.004214 3.633038 3.696277 4.582211 3.787732 1.388294 2.545819 2.415371 1.394718 2.506722 0.000000 4.794147 4.724006 5.783136 4.207912 5.733404 4.371504 4.302170 4.541058 2.822573 4.080903 2.489406 5.338791 5.740764 2.417111 3.761569 1.395159 2.422043 3.824738 2.793901 0.000000 3.683915 3.743808 4.482960 3.033507 4.389545 3.273948 2.998366 5.731398 4.081039 4.900843 3.744133 6.059241 5.461864 2.777413 4.278646 2.406228 1.397004 2.548050 2.412033 1.390311 0.000000 6.787105 7.115231 8.618020 7.457552 8.464385 6.789117 7.568778 1.217070 3.589348 1.362507 1.434842 2.401537 5.484269 2.843936 2.472968 2.445649 4.986766 6.455737 4.179895 3.649380 4.765104 0.000000 2.343362 1.341550 1.340158 1.342953 3.012416 3.754357 2.930204 8.483960 6.742655 7.013053 6.454370 8.021366 6.255493 4.618318 5.843221 5.058299 2.534114 1.559900 3.440865 4.503504 3.264248 7.349256 0.000000 2.333279 3.742578 2.913842 3.030217 1.336418 1.345599 1.345537 8.206775 7.166858 6.995356 6.556876 7.800265 5.247415 4.871913 6.187897 5.160868 2.573968 1.559764 3.710726 4.414624 3.086429 7.249651 2.584909 0.000000 7.388242 6.951429 8.483763 6.819411 8.729167 7.282593 7.339320 2.933449 1.211285 3.592805 1.419940 4.845423 7.345103 3.640103 3.964828 2.486356 5.149987 6.642954 4.837222 3.049571 4.403185 2.494904 7.146742 7.426871 0.000000 6.877979 8.174913 9.342111 8.793792 8.575259 6.763974 8.293523 3.115971 6.480305 2.403960 4.235331 1.485786 3.778676 4.130174 3.430146 4.501748 5.912450 7.039151 4.929089 5.548376 6.175069 3.026478 8.297556 7.601017 5.472001 0.000000 5.618280 7.239866 8.167928 7.809294 7.190995 5.393556 7.083099 4.005390 6.581752 2.859408 4.403119 2.455725 2.415623 3.623950 3.343685 4.182408 4.904438 5.853209 4.040286 5.008836 5.328463 3.578544 7.220653 6.293397 5.767771 1.507521 0.000000 8.760762 8.336523 9.951906 8.306255 10.192205 8.671575 8.827772 2.795201 2.383437 4.078613 2.511483 5.081963 8.279379 4.832669 4.768773 3.844570 6.590878 8.096434 6.135252 4.534181 5.898162 2.891997 8.612639 8.891352 1.510745 5.786169 6.428967 0.000000 5.267423 6.941859 7.642146 7.134479 6.417479 4.426987 6.074251 4.134404 6.111966 3.396440 4.178682 3.461872 2.793468 3.527841 3.804446 3.766752 4.298839 5.250070 3.808757 4.244425 4.495599 3.702052 6.690992 5.434606 5.466934 2.534122 1.393858 6.309939 0.000000 5.079892 6.924037 7.779616 7.783856 6.851041 5.333169 7.155043 5.189859 7.480671 3.583897 5.320661 3.101358 1.334252 3.950691 3.590442 4.869102 4.968769 5.637102 4.002941 5.680184 5.724640 4.598814 6.980573 6.155830 6.733927 2.528221 1.399109 7.477622 2.386538 0.000000 4.314530 6.319082 6.680279 6.413016 5.169108 3.184397 5.051722 5.368173 6.648293 4.398116 4.945966 4.601507 2.403976 3.782468 4.396267 4.153240 3.735475 4.351236 3.548731 4.298284 4.110290 4.774417 5.882263 4.299998 6.213569 3.799676 2.402732 7.261904 1.391527 2.717359 0.000000 3.673842 6.000885 6.283574 6.452363 4.815793 3.232147 5.266343 6.247809 7.528292 4.840840 5.750096 4.900607 1.338917 4.084577 4.539049 4.839128 3.879726 4.145411 3.528386 5.090267 4.667563 5.531637 5.657375 4.220835 7.093673 4.240998 2.736126 8.163444 2.392220 2.283816 1.392226 0.000000 5.571558 5.397250 7.279514 6.503228 7.845055 6.775089 7.419005 4.000898 4.618594 2.109865 2.977036 3.084420 5.177718 2.151705 1.097862 2.924322 4.360214 5.564311 3.140187 4.213751 4.782011 2.907799 6.098241 6.841311 3.954053 4.297055 4.395151 4.632690 4.890294 4.577304 5.469616 5.565345 0.000000 4.770157 5.439401 7.001466 6.632855 7.100754 5.929398 7.042791 4.336855 5.743147 2.067606 3.739427 2.466605 3.490973 2.158502 1.086691 3.361789 4.080231 5.088221 2.704119 4.543502 4.821076 3.319366 5.959988 6.218134 5.037013 3.320211 3.058121 5.801107 3.780750 2.901599 4.255728 4.090902 1.771408 0.000000 2.309075 3.263315 4.538533 4.474427 4.734010 4.004934 4.911174 5.956458 5.990957 3.992642 4.549629 4.701228 3.336114 2.141076 2.768071 3.392658 2.153756 2.699748 1.081621 3.875185 3.395897 4.812290 3.592385 3.967700 5.748329 5.071170 4.108633 6.958303 4.135613 3.701705 3.780502 3.351085 3.317977 2.505809 0.000000 5.763585 5.562867 6.509449 4.735950 6.408833 5.023795 4.716963 4.670918 2.361983 4.710928 2.741679 5.967230 6.656006 3.397298 4.616367 2.152710 3.397505 4.690394 3.872262 1.078373 2.144055 3.990118 5.262367 5.082301 2.840099 6.122402 5.714082 4.264741 4.851532 6.535243 4.989965 5.937933 5.001498 5.476102 4.953507 0.000000 4.085859 4.043553 4.343503 2.722607 4.136819 3.234395 2.331594 6.587492 4.564241 5.936591 4.615580 7.084071 6.238565 3.857983 5.358728 3.378326 2.158726 2.772005 3.397100 2.131076 1.080689 5.700933 3.276893 2.876421 5.080829 7.108541 6.210328 6.575469 5.240572 6.612823 4.708266 5.298829 5.839881 5.888629 4.298266 2.448303 0.000000 7.783714 8.494174 10.036121 9.307682 9.781547 8.139001 9.363890 2.583243 6.086049 1.970070 3.956738 1.016668 5.289419 4.350160 3.165542 4.660364 6.617397 7.888641 5.464947 5.962871 6.821111 2.586647 8.889608 8.742966 4.941821 2.061450 3.336734 4.868934 4.295262 4.037660 5.519325 5.888243 3.539466 3.298384 5.626901 6.478456 7.836619 0.000000 7.590791 9.013548 10.154542 9.747348 9.322233 7.548333 9.203184 3.946425 7.522813 3.302586 5.276765 2.069266 4.080764 5.103395 4.260579 5.571156 6.855053 7.890425 5.821849 6.630954 7.207878 3.999401 9.169148 8.432681 6.477220 1.093665 2.155486 6.662918 3.327625 2.777369 4.494530 4.748807 5.049518 3.963249 5.820516 7.215002 8.139661 2.369015 0.000000 7.446773 8.669575 9.793401 9.052343 8.931105 6.988344 8.419373 2.572922 6.166488 2.738630 4.055100 2.145788 4.556996 4.487171 3.984193 4.522522 6.216188 7.431304 5.394997 5.460547 6.239182 2.839696 8.699752 7.875821 5.140617 1.095089 2.146109 5.339203 2.635951 3.418757 4.020492 4.764247 4.819692 4.120734 5.721846 5.855466 7.100353 2.404303 1.773246 0.000000 9.423564 8.733284 10.368295 8.598004 10.780445 9.365783 9.301532 3.876473 2.475996 5.085055 3.374960 6.125260 9.259757 5.609940 5.632399 4.567621 7.200224 8.671509 6.850772 5.077391 6.414741 3.946129 9.032609 9.478330 2.102385 6.871006 7.483219 1.088433 7.315012 8.505104 8.199414 9.103462 5.369092 6.689112 7.702828 4.673681 6.991233 5.890550 7.744999 6.423622 0.000000 9.197828 9.030272 10.520526 8.891360 10.500095 8.821951 9.104590 2.500346 3.015244 4.311686 2.911539 5.133583 8.365901 5.305346 5.245901 4.270272 7.022031 8.534421 6.604034 4.884775 6.271084 3.004433 9.192214 9.184131 2.145528 5.602814 6.330598 1.090307 6.147018 7.509446 7.188410 8.204598 5.292230 6.219950 7.440482 4.522892 6.904845 4.860887 6.438550 4.972808 1.786120 0.000000 8.860472 8.462645 10.205189 8.704435 10.524129 9.029932 9.338570 2.621401 3.178973 3.686223 2.735786 4.557231 8.127911 4.819211 4.423400 4.103612 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8.878896 7.921683 7.453167 4.289128 0.000000 4.412267 6.357417 6.469126 6.092121 4.724556 2.592896 4.371627 5.837556 6.623305 5.120523 5.220831 5.486440 3.370626 4.228798 5.102104 4.343782 3.688550 4.195088 3.897442 4.140118 3.820455 5.275984 5.714851 3.813380 6.350203 4.690171 3.394711 7.483555 2.161526 3.798835 1.082386 2.150899 6.133358 5.104104 4.291397 4.694540 4.192791 6.365060 5.436167 4.732469 8.352017 7.376503 7.782863 2.507176 4.885569 0.000000 3.218306 5.784568 5.718911 6.169555 4.005884 2.700228 4.805930 7.235530 8.135986 5.792541 6.531001 5.932905 2.062552 4.707582 5.323812 5.469847 3.949835 3.809031 3.868589 5.518727 4.834011 6.465585 5.297763 3.655810 7.828356 5.324464 3.820671 8.993448 3.383519 3.251434 2.155559 1.085030 6.288357 4.860504 3.602559 6.370033 5.307576 6.932054 5.810335 5.837728 9.886389 9.076678 9.069588 4.295852 4.117117 2.486649 0.000000 C19H15F7N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8974,1.0349,1.1031;3.1134,-1.4134,2.2146;4.9288,-.8197,1.1872;3.6346,-2.3304,.3117;4.6661,.9772,-.8317;2.6979,1.2465,-1.6924;3.7134,-.6691,-1.8768;-4.6535,-.4784,-.579;-2.3011,-3.8307,-.73;-3.199,.3208,.9766;-2.6785,-1.6506,-.1657;-3.8965,1.5302,1.1525;-.2243,3.7074,.5516;-.9015,-.4139,.8931;-1.9964,.1001,1.7859;-1.2837,-1.3243,-.0943;1.377,-.51,.1137;2.823,-.0772,.2813;.4198,.0007,.9903;-.3351,-1.8219,-.9881;.9918,-1.4241,-.8701;-3.6088,-.5773,.0375;3.6511,-1.1819,1.0075;3.4954,.3718,-1.0525;-3.1105,-2.9705,-.4613;-3.7421,2.4459,-.0073;-2.283,2.7338,-.2541;-4.5899,-3.2657,-.3789;-1.61,2.2097,-1.3564;-1.5341,3.479,.6632;-.2455,2.4455,-1.4945;.4018,3.1923,-.514;-2.2119,-.6185,2.5875;-1.7351,1.0519,2.2405;.6987,.7296,1.7391;-.6221,-2.5234,-1.7552;1.7185,-1.8331,-1.5575;-4.8797,1.3036,1.2775;-4.2799,3.3589,.2634;-4.202,2.0327,-.9111;-4.6953,-4.349,-.3695;-5.1044,-2.8462,-1.2438;-5.0533,-2.8304,.5074;-2.146,1.6153,-2.0893;-2.023,3.9005,1.5383;.3131,2.0411,-2.3287;1.469,3.3775,-.579; 0.2221927 0.1057177 0.0844884 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= 794 RedAO= T EigKep= 1.59D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 9.05D-07 NBFU= 790 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= 819 818 818 819 819 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1801.98143550305 -1801.98143550 1 1.795764607105e+03 -1.154353327613e+04 4.291312731112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414197734 LenY= 1413514632 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. PT1212.900S 2024-08-23T10:43:54.000 -24.75020 -24.74732 -24.74507 -24.74418 -24.74190 -24.74176 -24.72551 -19.12386 -19.12322 -14.39904 -14.39107 -14.36985 -14.32367 -10.46956 -10.46450 -10.34487 -10.33498 -10.30996 -10.25229 -10.24370 -10.22756 -10.22550 -10.22015 -10.21790 -10.21782 -10.21118 -10.21012 -10.20588 -10.20536 -10.20502 -10.19496 -10.18606 -1.36028 -1.35238 -1.27383 -1.26790 -1.26517 -1.26244 -1.25998 -1.10391 -1.07501 -1.02350 -0.97880 -0.95897 -0.90365 -0.87988 -0.85545 -0.82775 -0.80100 -0.78934 -0.78385 -0.76114 -0.75232 -0.72777 -0.71297 -0.70375 -0.66788 -0.66328 -0.64925 -0.64864 -0.64219 -0.63244 -0.62982 -0.62682 -0.61839 -0.61718 -0.59344 -0.58812 -0.57745 -0.55366 -0.53768 -0.53494 -0.51953 -0.51521 -0.51177 -0.51092 -0.50687 -0.50373 -0.50238 -0.50039 -0.48686 -0.48482 -0.48018 -0.47737 -0.47328 -0.46780 -0.46748 -0.46587 -0.46138 -0.45974 -0.45695 -0.45218 -0.44944 -0.44306 -0.44233 -0.44063 -0.43598 -0.42891 -0.42549 -0.41865 -0.41705 -0.41188 -0.40636 -0.39801 -0.39228 -0.38428 -0.38251 -0.37590 -0.33031 -0.31419 -0.30637 -0.30002 -0.29301 -0.28407 -0.27707 -0.27496 -0.26890 -0.26518 -0.05917 -0.04985 -0.04233 -0.04181 -0.03201 -0.01302 -0.00241 0.00209 0.00458 0.00996 0.01275 0.01875 0.02293 0.02520 0.02783 0.03531 0.03807 0.04339 0.04418 0.04776 0.05480 0.05737 0.05935 0.06054 0.06409 0.07090 0.07277 0.07413 0.07901 0.08121 0.08502 0.08634 0.08816 0.09031 0.09672 0.09935 0.10005 0.10218 0.10771 0.10967 0.11400 0.11694 0.12036 0.12285 0.12537 0.12844 0.13005 0.13303 0.13404 0.13792 0.14001 0.14049 0.14524 0.15086 0.15347 0.15509 0.15657 0.15966 0.16101 0.16354 0.16478 0.16724 0.17116 0.17198 0.17874 0.17918 0.18222 0.18365 0.18623 0.18825 0.18931 0.19037 0.19249 0.19535 0.19674 0.19955 0.20219 0.20469 0.20969 0.21024 0.21106 0.21413 0.21670 0.22118 0.22331 0.22414 0.22597 0.22800 0.22918 0.23327 0.23774 0.23955 0.24103 0.24204 0.24553 0.24622 0.24952 0.25263 0.25364 0.25543 0.25972 0.26095 0.26610 0.26724 0.27080 0.27397 0.27531 0.28002 0.28288 0.28518 0.29017 0.29111 0.29441 0.29549 0.29926 0.30275 0.30472 0.30746 0.30962 0.31278 0.31360 0.31854 0.32035 0.32243 0.32370 0.32761 0.33207 0.33364 0.33723 0.34039 0.34245 0.34472 0.34705 0.34833 0.35381 0.35722 0.35911 0.36244 0.36488 0.36999 0.37197 0.37701 0.37943 0.38048 0.38139 0.38651 0.39032 0.39381 0.39747 0.40023 0.40238 0.40547 0.41048 0.41477 0.41587 0.42122 0.42489 0.42874 0.43657 0.43865 0.44139 0.44732 0.45492 0.46132 0.46329 0.46788 0.47530 0.47707 0.47996 0.49134 0.49583 0.50053 0.51117 0.51313 0.52002 0.52279 0.52482 0.52968 0.53336 0.53874 0.53976 0.54637 0.55385 0.56412 0.56797 0.57005 0.57664 0.58347 0.58627 0.59128 0.59415 0.60149 0.61546 0.61827 0.62564 0.62869 0.63241 0.64425 0.64564 0.65246 0.65522 0.65830 0.66140 0.66344 0.66601 0.66710 0.67359 0.67629 0.68035 0.68738 0.69339 0.69362 0.70036 0.70122 0.70841 0.71401 0.71503 0.71842 0.72410 0.72930 0.73163 0.73811 0.74042 0.74507 0.74952 0.75662 0.75993 0.76321 0.77009 0.77469 0.77979 0.78630 0.78916 0.79070 0.79368 0.80023 0.81080 0.81539 0.81943 0.82497 0.82644 0.83938 0.84107 0.85438 0.85722 0.86412 0.87614 0.88394 0.89189 0.89443 0.90369 0.91381 0.92162 0.92580 0.92963 0.93290 0.94139 0.94593 0.96382 0.97096 0.97516 0.98619 0.98907 0.99940 1.00579 1.00731 1.01861 1.02828 1.03579 1.04224 1.05107 1.05857 1.06494 1.06719 1.06951 1.08428 1.09603 1.09619 1.09757 1.11400 1.12086 1.13055 1.13588 1.14437 1.14679 1.15356 1.15914 1.17818 1.18102 1.20032 1.20415 1.21019 1.22406 1.23155 1.24120 1.25080 1.25453 1.25713 1.27277 1.27556 1.29601 1.29878 1.31160 1.31858 1.32882 1.34934 1.35672 1.36759 1.37493 1.38780 1.39135 1.39448 1.39749 1.39974 1.41025 1.41327 1.42263 1.43324 1.43683 1.43999 1.45063 1.45354 1.45794 1.46120 1.46382 1.46838 1.47606 1.47978 1.48528 1.49174 1.49689 1.49864 1.50223 1.51017 1.51117 1.52232 1.52999 1.53378 1.54019 1.54152 1.54731 1.55150 1.55393 1.55759 1.56243 1.56565 1.56948 1.57418 1.58095 1.58910 1.59407 1.59710 1.60037 1.60561 1.61050 1.61545 1.62175 1.62992 1.64205 1.64307 1.65123 1.66086 1.66662 1.67175 1.67799 1.69459 1.69727 1.70437 1.70689 1.71633 1.71970 1.72417 1.74263 1.74802 1.75864 1.76121 1.76913 1.77811 1.78659 1.78917 1.79061 1.79366 1.80093 1.80465 1.81490 1.82642 1.83272 1.84503 1.84918 1.85420 1.86323 1.87515 1.88448 1.88779 1.90346 1.91363 1.91818 1.92485 1.93089 1.93984 1.94104 1.95354 1.95732 1.96668 1.97105 1.97848 1.99690 2.00662 2.01378 2.02392 2.02525 2.02827 2.04375 2.04701 2.04961 2.07216 2.07480 2.08838 2.09306 2.09967 2.11162 2.12674 2.14262 2.15044 2.15732 2.16469 2.17325 2.17619 2.19068 2.19580 2.20111 2.21031 2.23529 2.24020 2.26649 2.27162 2.28768 2.29448 2.30252 2.31686 2.33327 2.34322 2.35167 2.36493 2.37481 2.38414 2.40218 2.41558 2.42732 2.43987 2.44398 2.46189 2.46956 2.47346 2.50092 2.51810 2.52144 2.53424 2.54907 2.56468 2.58241 2.58753 2.59222 2.60134 2.61488 2.62965 2.65060 2.65757 2.67531 2.68544 2.69567 2.70812 2.71861 2.73194 2.74736 2.75455 2.76644 2.77955 2.78497 2.78691 2.80253 2.81347 2.81577 2.82744 2.83037 2.83323 2.84366 2.85305 2.87181 2.87388 2.88214 2.89727 2.89866 2.90534 2.91075 2.91370 2.92143 2.92467 2.93176 2.93497 2.94103 2.94667 2.96031 2.96664 2.97292 2.97543 2.98694 2.99526 3.00160 3.01090 3.01912 3.03303 3.04114 3.05213 3.06265 3.08006 3.08743 3.10539 3.14049 3.18017 3.18772 3.22490 3.23073 3.24793 3.26442 3.27288 3.29133 3.35203 3.35696 3.38072 3.40307 3.41997 3.43447 3.45867 3.49180 3.50188 3.50455 3.52155 3.53014 3.55752 3.57810 3.60090 3.62880 3.64902 3.65406 3.68453 3.68975 3.69293 3.70715 3.71585 3.72759 3.72956 3.73487 3.74159 3.74430 3.75319 3.75543 3.76570 3.76807 3.77250 3.77816 3.78862 3.79509 3.79942 3.81998 3.83351 3.83981 3.85116 3.85896 3.86255 3.88838 3.90102 3.90709 3.91180 3.94504 3.96629 3.97604 3.98450 4.02404 4.02741 4.03510 4.06440 4.07286 4.08042 4.08647 4.10428 4.11932 4.15217 4.16550 4.17590 4.19446 4.19752 4.20827 4.22123 4.25011 4.34401 4.36213 4.44556 4.50691 4.56577 4.66771 4.73573 4.76344 4.85064 4.86607 4.92603 4.93015 4.94357 4.95488 4.96756 5.06309 5.07742 5.14003 5.20630 5.22490 5.23236 5.33584 5.77734 5.82168 6.29002 6.32507 6.34471 6.35087 6.36941 6.37770 6.38535 6.39318 6.39988 6.40963 6.42951 6.43713 6.45068 6.47478 6.49282 6.51725 6.63564 6.74710 6.77415 6.78327 6.82371 23.45544 23.53681 23.60047 23.70073 23.71153 23.83553 23.86141 23.87448 23.88643 23.94621 23.96562 23.97867 23.98636 24.02767 24.05476 24.07230 24.09785 24.13297 24.16897 35.49460 35.52647 35.58245 35.66216 50.01044 50.03629 66.73330 66.74652 66.76965 66.77835 66.79704 66.80822 66.83225 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.013627 -0.032815 -0.025093 -0.025402 -0.028483 -0.016231 -0.003232 -0.274426 -0.255444 0.119968 0.061648 -0.133772 0.040403 0.517134 -0.801748 -0.044454 0.213672 -0.629419 -0.250478 -0.126223 -0.438637 -0.123449 0.545900 0.348496 0.342059 -0.401832 0.511998 -0.551255 -0.237157 -0.505937 0.233134 -0.564208 0.197899 0.194734 0.134510 0.155231 0.161746 0.263649 0.166423 0.184214 0.173474 0.195896 0.157879 0.131925 0.140864 0.132574 0.157892 -0.00000 -3.4548 0.5704 0.0626 3.5021 -181.6476 -198.7030 -177.9737 -5.1967 -9.7063 -3.9801 4.4605 -12.5949 8.1344 -5.1967 -9.7063 -3.9801 56.1652 -13.7880 -1.8067 16.6309 -1.9067 24.4717 31.4177 -14.5830 -3.5879 3.4978 -9499.0969 -4950.0298 -1324.1762 -12.6816 -161.7715 -113.0241 -90.3776 4.5971 -12.8367 -2125.5176 -1797.7034 -985.9964 -6.9741 -46.9606 4.7680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Pyrifluquinazon CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1801.9814355 RMSD=4.262e-09 Dipole=-1.3611604,-0.2127804,-0.0201454 Quadrupole=3.3972134,-9.517502,6.1202886,3.8553228,7.1361247,-2.7945623 PG=C01 [X(C19H15F7N4O2)] 0 2.7675203745 -1.0883581069 -1.0883159515 0 3.0039416344 1.3412000306 -2.2362816449 0 4.815040764 0.7468648618 -1.2016675117 0 3.5350364281 2.2817512086 -0.3476969121 0 4.538594017 -1.0174179581 0.8439431373 0 2.5688660497 -1.2565362708 1.710261923 0 3.6013289778 0.6526068624 1.8652443848 0 -4.7681463104 0.5161757802 0.5774475946 0 -2.3862766052 3.8494946705 0.6765232792 0 -3.3222724832 -0.3188696218 -0.9672856574 0 -2.7832887481 1.6646809099 0.1450815085 0 -4.0305284507 -1.5245122678 -1.1245644798 0 -0.3769742013 -3.7247653064 -0.4943878287 0 -1.0183153922 0.3968065971 -0.8966981446 0 -2.1185370812 -0.1207917846 -1.78080391 0 -1.3915455959 1.325090745 0.0773926142 0 1.2616906045 0.4844506456 -0.120732812 0 2.7036641496 0.0365358053 -0.2830804208 0 0.2992646337 -0.0308228144 -0.9887582677 0 -0.4377016677 1.8276227479 0.9628928228 0 0.8855641629 1.4163959009 0.8496419138 0 -3.7231795871 0.5966703158 -0.0412808396 0 3.5407246714 1.1228995442 -1.0263372869 0 3.3734032539 -0.3984915614 1.0567200254 0 -3.2034794266 2.9925819156 0.4213909543 0 -3.8830027091 -2.4242488627 0.0485807329 0 -2.4262956155 -2.7212640209 0.2983924721 0 -4.6802385922 3.299529175 0.3358637156 0 -1.7475922229 -2.1867271971 1.3922258716 0 -1.6848397129 -3.4865589383 -0.6082899839 0 -0.3851415234 -2.4324090752 1.5326423241 0 0.2547137952 -3.199436367 0.5628241705 0 -2.3285402267 0.5876432053 -2.5927892895 0 -1.8660948726 -1.081526737 -2.2214370933 0 0.5710140655 -0.7731974431 -1.7269556782 0 -0.7178376586 2.542938265 1.7196855525 0 1.6164514165 1.8292093099 1.5302871671 0 -5.0118265151 -1.29123648 -1.2520405387 0 -4.4291097653 -3.3364027417 -0.208024417 0 -4.3384082212 -1.9936064316 0.9465629559 0 -4.7761331172 4.3834306289 0.3103879473 0 -5.1976084247 2.8974665695 1.2073243355 0 -5.1482853513 2.8551367157 -0.5434895875 0 -2.2776344983 -1.5768005914 2.1166261283 0 -2.1783084606 -3.9167307297 -1.4766292132 0 0.1778885746 -2.0206153352 2.3602789232 0 1.3202426553 -3.3930044694 0.6296723788 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C19H15F7N4O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7675,-1.0884,-1.0883;3.0039,1.3412,-2.2363;4.815,.7469,-1.2017;3.535,2.2818,-.3477;4.5386,-1.0174,.8439;2.5689,-1.2565,1.7103;3.6013,.6526,1.8652;-4.7681,.5162,.5774;-2.3863,3.8495,.6765;-3.3223,-.3189,-.9673;-2.7833,1.6647,.1451;-4.0305,-1.5245,-1.1246;-.377,-3.7248,-.4944;-1.0183,.3968,-.8967;-2.1185,-.1208,-1.7808;-1.3915,1.3251,.0774;1.2617,.4845,-.1207;2.7037,.0365,-.2831;.2993,-.0308,-.9888;-.4377,1.8276,.9629;.8856,1.4164,.8496;-3.7232,.5967,-.0413;3.5407,1.1229,-1.0263;3.3734,-.3985,1.0567;-3.2035,2.9926,.4214;-3.883,-2.4242,.0486;-2.4263,-2.7213,.2984;-4.6802,3.2995,.3359;-1.7476,-2.1867,1.3922;-1.6848,-3.4866,-.6083;-.3851,-2.4324,1.5326;.2547,-3.1994,.5628;-2.3285,.5876,-2.5928;-1.8661,-1.0815,-2.2214;.571,-.7732,-1.727;-.7178,2.5429,1.7197;1.6165,1.8292,1.5303;-5.0118,-1.2912,-1.252;-4.4291,-3.3364,-.208;-4.3384,-1.9936,.9466;-4.7761,4.3834,.3104;-5.1976,2.8975,1.2073;-5.1483,2.8551,-.5435;-2.2776,-1.5768,2.1166;-2.1783,-3.9167,-1.4766;.1779,-2.0206,2.3603;1.3202,-3.393,.6297; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Pyrifluquinazon CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 19 19 19 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 826 A 794 A 794 1272 826 118 118 3654.5408381752 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0663357692 0.000000 2.697494 0.000000 2.751951 2.168811 0.000000 3.534860 2.175649 2.173374 0.000000 2.622091 4.172052 2.715445 3.648514 0.000000 2.810656 4.744758 4.187869 4.205729 2.165067 0.000000 3.528415 4.201613 3.299686 2.748748 2.170370 2.175966 0.000000 7.882612 8.306810 9.749664 8.539086 9.436013 7.632662 8.469070 0.000000 7.352460 6.620455 8.063057 6.210378 8.465737 7.189827 6.890905 4.098065 0.000000 6.139409 6.662369 8.210152 7.360014 8.097021 6.538654 7.543424 2.274654 4.577495 0.000000 6.317593 6.266384 7.771147 6.367483 7.828923 6.295146 6.689290 2.333595 2.283300 2.337164 0.000000 6.812122 7.676717 9.132863 8.504642 8.806931 7.187493 8.480805 2.757777 5.901477 1.407102 3.652199 0.000000 4.146232 6.334729 6.888595 7.169629 5.769200 4.430644 6.368371 6.198129 7.923241 4.527531 5.936784 4.311229 0.000000 4.071239 4.343376 5.851802 4.958572 5.992421 4.732616 5.388402 4.030954 4.033286 2.413585 2.409967 3.580058 4.190528 0.000000 5.028845 5.346463 7.011614 6.307844 7.211840 5.953923 6.827055 3.603818 4.676892 1.466297 2.709030 2.461055 4.204347 1.503343 0.000000 4.947872 4.967258 6.363337 5.036577 6.421955 5.001592 5.345788 3.507967 2.778680 2.742565 1.434173 4.065608 5.182406 1.396376 2.464140 0.000000 2.382744 2.871412 3.723383 2.906872 3.731529 2.844694 3.073482 6.070206 5.026610 4.730190 4.222021 5.749017 4.532366 2.410027 3.814196 2.790267 0.000000 1.384871 2.367976 2.409623 2.395067 2.397492 2.379836 2.408453 7.536479 6.431718 6.075061 5.739410 6.963786 4.866453 3.789387 5.051886 4.308255 1.518642 0.000000 2.687114 3.279335 4.587195 4.028545 4.722719 3.733386 4.417696 5.332060 5.004214 3.633038 3.696277 4.582211 3.787732 1.388294 2.545819 2.415371 1.394718 2.506722 0.000000 4.794147 4.724006 5.783136 4.207912 5.733404 4.371504 4.302170 4.541058 2.822573 4.080903 2.489406 5.338791 5.740764 2.417111 3.761569 1.395159 2.422043 3.824738 2.793901 0.000000 3.683915 3.743808 4.482960 3.033507 4.389545 3.273948 2.998366 5.731398 4.081039 4.900843 3.744133 6.059241 5.461864 2.777413 4.278646 2.406228 1.397004 2.548050 2.412033 1.390311 0.000000 6.787105 7.115231 8.618020 7.457552 8.464385 6.789117 7.568778 1.217070 3.589348 1.362507 1.434842 2.401537 5.484269 2.843936 2.472968 2.445649 4.986766 6.455737 4.179895 3.649380 4.765104 0.000000 2.343362 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4.601507 2.403976 3.782468 4.396267 4.153240 3.735475 4.351236 3.548731 4.298284 4.110290 4.774417 5.882263 4.299998 6.213569 3.799676 2.402732 7.261904 1.391527 2.717359 0.000000 3.673842 6.000885 6.283574 6.452363 4.815793 3.232147 5.266343 6.247809 7.528292 4.840840 5.750096 4.900607 1.338917 4.084577 4.539049 4.839128 3.879726 4.145411 3.528386 5.090267 4.667563 5.531637 5.657375 4.220835 7.093673 4.240998 2.736126 8.163444 2.392220 2.283816 1.392226 0.000000 5.571558 5.397250 7.279514 6.503228 7.845055 6.775089 7.419005 4.000898 4.618594 2.109865 2.977036 3.084420 5.177718 2.151705 1.097862 2.924322 4.360214 5.564311 3.140187 4.213751 4.782011 2.907799 6.098241 6.841311 3.954053 4.297055 4.395151 4.632690 4.890294 4.577304 5.469616 5.565345 0.000000 4.770157 5.439401 7.001466 6.632855 7.100754 5.929398 7.042791 4.336855 5.743147 2.067606 3.739427 2.466605 3.490973 2.158502 1.086691 3.361789 4.080231 5.088221 2.704119 4.543502 4.821076 3.319366 5.959988 6.218134 5.037013 3.320211 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8.878896 7.921683 7.453167 4.289128 0.000000 4.412267 6.357417 6.469126 6.092121 4.724556 2.592896 4.371627 5.837556 6.623305 5.120523 5.220831 5.486440 3.370626 4.228798 5.102104 4.343782 3.688550 4.195088 3.897442 4.140118 3.820455 5.275984 5.714851 3.813380 6.350203 4.690171 3.394711 7.483555 2.161526 3.798835 1.082386 2.150899 6.133358 5.104104 4.291397 4.694540 4.192791 6.365060 5.436167 4.732469 8.352017 7.376503 7.782863 2.507176 4.885569 0.000000 3.218306 5.784568 5.718911 6.169555 4.005884 2.700228 4.805930 7.235530 8.135986 5.792541 6.531001 5.932905 2.062552 4.707582 5.323812 5.469847 3.949835 3.809031 3.868589 5.518727 4.834011 6.465585 5.297763 3.655810 7.828356 5.324464 3.820671 8.993448 3.383519 3.251434 2.155559 1.085030 6.288357 4.860504 3.602559 6.370033 5.307576 6.932054 5.810335 5.837728 9.886389 9.076678 9.069588 4.295852 4.117117 2.486649 0.000000 C19H15F7N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8974,1.0349,1.1031;3.1134,-1.4134,2.2146;4.9288,-.8197,1.1872;3.6346,-2.3304,.3117;4.6661,.9772,-.8317;2.6979,1.2465,-1.6924;3.7134,-.6691,-1.8768;-4.6535,-.4784,-.579;-2.3011,-3.8307,-.73;-3.199,.3208,.9766;-2.6785,-1.6506,-.1657;-3.8965,1.5302,1.1525;-.2243,3.7074,.5516;-.9015,-.4139,.8931;-1.9964,.1001,1.7859;-1.2837,-1.3243,-.0943;1.377,-.51,.1137;2.823,-.0772,.2813;.4198,.0007,.9903;-.3351,-1.8219,-.9881;.9918,-1.4241,-.8701;-3.6088,-.5773,.0375;3.6511,-1.1819,1.0075;3.4954,.3718,-1.0525;-3.1105,-2.9705,-.4613;-3.7421,2.4459,-.0073;-2.283,2.7338,-.2541;-4.5899,-3.2657,-.3789;-1.61,2.2097,-1.3564;-1.5341,3.479,.6632;-.2455,2.4455,-1.4945;.4018,3.1923,-.514;-2.2119,-.6185,2.5875;-1.7351,1.0519,2.2405;.6987,.7296,1.7391;-.6221,-2.5234,-1.7552;1.7185,-1.8331,-1.5575;-4.8797,1.3036,1.2775;-4.2799,3.3589,.2634;-4.202,2.0327,-.9111;-4.6953,-4.349,-.3695;-5.1044,-2.8462,-1.2438;-5.0533,-2.8304,.5074;-2.146,1.6153,-2.0893;-2.023,3.9005,1.5383;.3131,2.0411,-2.3287;1.469,3.3775,-.579; 0.2221927 0.1057177 0.0844884 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= 794 RedAO= T EigKep= 1.59D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 9.05D-07 NBFU= 790 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= 819 818 818 819 819 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1801.98143550305 -1801.98143550 1 1.795764607105e+03 -1.154353327613e+04 4.291312731112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414197734 LenY= 1413514632 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 4.7460 261.24 0.0045 0.000 115 120 -0.20441 116 120 0.15472 117 120 0.58234 117 122 -0.22256 -1801.80702256 2 Singlet-A 4.8695 254.62 0.0042 0.000 113 119 0.15139 113 123 0.16183 114 119 -0.28306 115 119 -0.27041 116 119 0.31264 117 119 -0.27213 118 120 0.16116 118 121 0.10237 118 122 0.15511 3 Singlet-A 4.9054 252.75 0.0000 0.000 115 121 -0.19030 115 122 0.11051 116 121 0.13872 117 121 0.54958 117 122 -0.31148 4 Singlet-A 4.9990 248.02 0.0597 0.000 113 119 -0.27019 116 119 0.13917 118 119 0.42812 118 120 0.28439 118 121 0.14238 118 122 0.21329 5 Singlet-A 5.0733 244.39 0.0861 0.000 113 119 0.22238 114 123 -0.10254 117 119 -0.23447 118 119 0.49583 118 120 -0.23187 118 121 -0.11025 118 122 -0.15207 6 Singlet-A 5.1625 240.16 0.0212 0.000 113 119 0.17327 114 119 -0.17189 115 119 -0.13443 116 119 0.10204 117 119 0.59280 118 119 0.12268 7 Singlet-A 5.2435 236.45 0.0091 0.000 114 119 0.12878 115 119 0.24787 115 120 0.15354 116 119 0.43614 118 120 -0.37319 118 122 0.17697 8 Singlet-A 5.2962 234.10 0.0015 0.000 114 119 0.30408 115 120 -0.13802 116 119 0.35905 118 120 0.31352 118 121 -0.16282 118 122 -0.31116 9 Singlet-A 5.3343 232.43 0.0023 0.000 111 121 0.12922 113 119 0.12526 114 119 -0.22560 115 119 0.35125 115 120 0.15352 116 120 0.38883 118 120 0.17212 118 121 -0.19728 10 Singlet-A 5.3546 231.55 0.0088 0.000 111 121 -0.12713 113 119 0.10625 114 119 -0.26688 115 119 0.41807 115 120 -0.11711 116 120 -0.37470 118 121 0.14499 PT88358.800S 2024-08-23T13:48:49.000 -24.75020 -24.74732 -24.74507 -24.74418 -24.74190 -24.74176 -24.72551 -19.12386 -19.12322 -14.39904 -14.39107 -14.36985 -14.32367 -10.46956 -10.46450 -10.34487 -10.33498 -10.30996 -10.25229 -10.24370 -10.22756 -10.22550 -10.22015 -10.21790 -10.21782 -10.21118 -10.21012 -10.20588 -10.20536 -10.20502 -10.19496 -10.18606 -1.36028 -1.35238 -1.27383 -1.26790 -1.26517 -1.26244 -1.25998 -1.10391 -1.07501 -1.02350 -0.97880 -0.95897 -0.90365 -0.87988 -0.85545 -0.82775 -0.80100 -0.78934 -0.78385 -0.76114 -0.75232 -0.72777 -0.71297 -0.70375 -0.66788 -0.66328 -0.64925 -0.64864 -0.64219 -0.63244 -0.62982 -0.62682 -0.61839 -0.61718 -0.59344 -0.58812 -0.57745 -0.55366 -0.53768 -0.53494 -0.51953 -0.51521 -0.51177 -0.51092 -0.50687 -0.50373 -0.50238 -0.50039 -0.48686 -0.48482 -0.48018 -0.47737 -0.47328 -0.46780 -0.46748 -0.46587 -0.46138 -0.45974 -0.45695 -0.45218 -0.44944 -0.44306 -0.44233 -0.44063 -0.43598 -0.42891 -0.42549 -0.41865 -0.41705 -0.41188 -0.40636 -0.39801 -0.39228 -0.38428 -0.38251 -0.37590 -0.33031 -0.31419 -0.30637 -0.30002 -0.29301 -0.28407 -0.27707 -0.27496 -0.26890 -0.26518 -0.05917 -0.04985 -0.04233 -0.04181 -0.03201 -0.01302 -0.00241 0.00209 0.00458 0.00996 0.01275 0.01875 0.02293 0.02520 0.02783 0.03531 0.03807 0.04339 0.04418 0.04776 0.05480 0.05737 0.05935 0.06054 0.06409 0.07090 0.07277 0.07413 0.07901 0.08121 0.08502 0.08634 0.08816 0.09031 0.09672 0.09935 0.10005 0.10218 0.10771 0.10967 0.11400 0.11694 0.12036 0.12285 0.12537 0.12844 0.13005 0.13303 0.13404 0.13792 0.14001 0.14049 0.14524 0.15086 0.15347 0.15509 0.15657 0.15966 0.16101 0.16354 0.16478 0.16724 0.17116 0.17198 0.17874 0.17918 0.18222 0.18365 0.18623 0.18825 0.18931 0.19037 0.19249 0.19535 0.19674 0.19955 0.20219 0.20469 0.20969 0.21024 0.21106 0.21413 0.21670 0.22118 0.22331 0.22414 0.22597 0.22800 0.22918 0.23327 0.23774 0.23955 0.24103 0.24204 0.24553 0.24622 0.24952 0.25263 0.25364 0.25543 0.25972 0.26095 0.26610 0.26724 0.27080 0.27397 0.27531 0.28002 0.28288 0.28518 0.29017 0.29111 0.29441 0.29549 0.29926 0.30275 0.30472 0.30746 0.30962 0.31278 0.31360 0.31854 0.32035 0.32243 0.32370 0.32761 0.33207 0.33364 0.33723 0.34039 0.34245 0.34472 0.34705 0.34833 0.35381 0.35722 0.35911 0.36244 0.36488 0.36999 0.37197 0.37701 0.37943 0.38048 0.38139 0.38651 0.39032 0.39381 0.39747 0.40023 0.40238 0.40547 0.41048 0.41477 0.41587 0.42122 0.42489 0.42874 0.43657 0.43865 0.44139 0.44732 0.45492 0.46132 0.46329 0.46788 0.47530 0.47707 0.47996 0.49134 0.49583 0.50053 0.51117 0.51313 0.52002 0.52279 0.52482 0.52968 0.53336 0.53874 0.53976 0.54637 0.55385 0.56412 0.56797 0.57005 0.57664 0.58347 0.58627 0.59128 0.59415 0.60149 0.61546 0.61827 0.62564 0.62869 0.63241 0.64425 0.64564 0.65246 0.65522 0.65830 0.66140 0.66344 0.66601 0.66710 0.67359 0.67629 0.68035 0.68738 0.69339 0.69362 0.70036 0.70122 0.70841 0.71401 0.71503 0.71842 0.72410 0.72930 0.73163 0.73811 0.74042 0.74507 0.74952 0.75662 0.75993 0.76321 0.77009 0.77469 0.77979 0.78630 0.78916 0.79070 0.79368 0.80023 0.81080 0.81539 0.81943 0.82497 0.82644 0.83938 0.84107 0.85438 0.85722 0.86412 0.87614 0.88394 0.89189 0.89443 0.90369 0.91381 0.92162 0.92580 0.92963 0.93290 0.94139 0.94593 0.96382 0.97096 0.97516 0.98619 0.98907 0.99940 1.00579 1.00731 1.01861 1.02828 1.03579 1.04224 1.05107 1.05857 1.06494 1.06719 1.06951 1.08428 1.09603 1.09619 1.09757 1.11400 1.12086 1.13055 1.13588 1.14437 1.14679 1.15356 1.15914 1.17818 1.18102 1.20032 1.20415 1.21019 1.22406 1.23155 1.24120 1.25080 1.25453 1.25713 1.27277 1.27556 1.29601 1.29878 1.31160 1.31858 1.32882 1.34934 1.35672 1.36759 1.37493 1.38780 1.39135 1.39448 1.39749 1.39974 1.41025 1.41327 1.42263 1.43324 1.43683 1.43999 1.45063 1.45354 1.45794 1.46120 1.46382 1.46838 1.47606 1.47978 1.48528 1.49174 1.49689 1.49864 1.50223 1.51017 1.51117 1.52232 1.52999 1.53378 1.54019 1.54152 1.54731 1.55150 1.55393 1.55759 1.56243 1.56565 1.56948 1.57418 1.58095 1.58910 1.59407 1.59710 1.60037 1.60561 1.61050 1.61545 1.62175 1.62992 1.64205 1.64307 1.65123 1.66086 1.66662 1.67175 1.67799 1.69459 1.69727 1.70437 1.70689 1.71633 1.71970 1.72417 1.74263 1.74802 1.75864 1.76121 1.76913 1.77811 1.78659 1.78917 1.79061 1.79366 1.80093 1.80465 1.81490 1.82642 1.83272 1.84503 1.84918 1.85420 1.86323 1.87515 1.88448 1.88779 1.90346 1.91363 1.91818 1.92485 1.93089 1.93984 1.94104 1.95354 1.95732 1.96668 1.97105 1.97848 1.99690 2.00662 2.01378 2.02392 2.02525 2.02827 2.04375 2.04701 2.04961 2.07216 2.07480 2.08838 2.09306 2.09967 2.11162 2.12674 2.14262 2.15044 2.15732 2.16469 2.17325 2.17619 2.19068 2.19580 2.20111 2.21031 2.23529 2.24020 2.26649 2.27162 2.28768 2.29448 2.30252 2.31686 2.33327 2.34322 2.35167 2.36493 2.37481 2.38414 2.40218 2.41558 2.42732 2.43987 2.44398 2.46189 2.46956 2.47346 2.50092 2.51810 2.52144 2.53424 2.54907 2.56468 2.58241 2.58753 2.59222 2.60134 2.61488 2.62965 2.65060 2.65757 2.67531 2.68544 2.69567 2.70812 2.71861 2.73194 2.74736 2.75455 2.76644 2.77955 2.78497 2.78691 2.80253 2.81347 2.81577 2.82744 2.83037 2.83323 2.84366 2.85305 2.87181 2.87388 2.88214 2.89727 2.89866 2.90534 2.91075 2.91370 2.92143 2.92467 2.93176 2.93497 2.94103 2.94667 2.96031 2.96664 2.97292 2.97543 2.98694 2.99526 3.00160 3.01090 3.01912 3.03303 3.04114 3.05213 3.06265 3.08006 3.08743 3.10539 3.14049 3.18017 3.18772 3.22490 3.23073 3.24793 3.26442 3.27288 3.29133 3.35203 3.35696 3.38072 3.40307 3.41997 3.43447 3.45867 3.49180 3.50188 3.50455 3.52155 3.53014 3.55752 3.57810 3.60090 3.62880 3.64902 3.65406 3.68453 3.68975 3.69293 3.70715 3.71585 3.72759 3.72956 3.73487 3.74159 3.74430 3.75319 3.75543 3.76570 3.76807 3.77250 3.77816 3.78862 3.79509 3.79942 3.81998 3.83351 3.83981 3.85116 3.85896 3.86255 3.88838 3.90102 3.90709 3.91180 3.94504 3.96629 3.97604 3.98450 4.02404 4.02741 4.03510 4.06440 4.07286 4.08042 4.08647 4.10428 4.11932 4.15217 4.16550 4.17590 4.19446 4.19752 4.20827 4.22123 4.25011 4.34401 4.36213 4.44556 4.50691 4.56577 4.66771 4.73573 4.76344 4.85064 4.86607 4.92603 4.93015 4.94357 4.95488 4.96756 5.06309 5.07742 5.14003 5.20630 5.22490 5.23236 5.33584 5.77734 5.82168 6.29002 6.32507 6.34471 6.35087 6.36941 6.37770 6.38535 6.39318 6.39988 6.40963 6.42951 6.43713 6.45068 6.47478 6.49282 6.51725 6.63564 6.74710 6.77415 6.78327 6.82371 23.45544 23.53681 23.60047 23.70073 23.71153 23.83553 23.86141 23.87448 23.88643 23.94621 23.96562 23.97867 23.98636 24.02767 24.05476 24.07230 24.09785 24.13297 24.16897 35.49460 35.52647 35.58245 35.66216 50.01044 50.03629 66.73330 66.74652 66.76965 66.77835 66.79704 66.80822 66.83225 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.013627 -0.032815 -0.025093 -0.025402 -0.028483 -0.016231 -0.003232 -0.274426 -0.255444 0.119968 0.061648 -0.133772 0.040403 0.517134 -0.801748 -0.044454 0.213672 -0.629419 -0.250479 -0.126223 -0.438637 -0.123449 0.545900 0.348496 0.342059 -0.401832 0.511998 -0.551255 -0.237157 -0.505937 0.233134 -0.564208 0.197899 0.194734 0.134510 0.155231 0.161746 0.263649 0.166423 0.184214 0.173474 0.195896 0.157879 0.131925 0.140864 0.132574 0.157892 -0.00000 -3.4548 0.5704 0.0626 3.5021 -181.6476 -198.7030 -177.9737 -5.1967 -9.7063 -3.9801 4.4605 -12.5949 8.1344 -5.1967 -9.7063 -3.9801 56.1652 -13.7880 -1.8067 16.6309 -1.9067 24.4717 31.4177 -14.5830 -3.5879 3.4978 -9499.0969 -4950.0298 -1324.1762 -12.6816 -161.7715 -113.0241 -90.3776 4.5971 -12.8367 -2125.5176 -1797.7034 -985.9964 -6.9741 -46.9606 4.7680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum PyrifluquinazonCONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1801.9814355 RMSD=3.297e-09 PG=C01 [X(C19H15F7N4O2)] 0 2.7675203745 -1.0883581069 -1.0883159515 0 3.0039416344 1.3412000306 -2.2362816449 0 4.815040764 0.7468648618 -1.2016675117 0 3.5350364281 2.2817512086 -0.3476969121 0 4.538594017 -1.0174179581 0.8439431373 0 2.5688660497 -1.2565362708 1.710261923 0 3.6013289778 0.6526068624 1.8652443848 0 -4.7681463104 0.5161757802 0.5774475946 0 -2.3862766052 3.8494946705 0.6765232792 0 -3.3222724832 -0.3188696218 -0.9672856574 0 -2.7832887481 1.6646809099 0.1450815085 0 -4.0305284507 -1.5245122678 -1.1245644798 0 -0.3769742013 -3.7247653064 -0.4943878287 0 -1.0183153922 0.3968065971 -0.8966981446 0 -2.1185370812 -0.1207917846 -1.78080391 0 -1.3915455959 1.325090745 0.0773926142 0 1.2616906045 0.4844506456 -0.120732812 0 2.7036641496 0.0365358053 -0.2830804208 0 0.2992646337 -0.0308228144 -0.9887582677 0 -0.4377016677 1.8276227479 0.9628928228 0 0.8855641629 1.4163959009 0.8496419138 0 -3.7231795871 0.5966703158 -0.0412808396 0 3.5407246714 1.1228995442 -1.0263372869 0 3.3734032539 -0.3984915614 1.0567200254 0 -3.2034794266 2.9925819156 0.4213909543 0 -3.8830027091 -2.4242488627 0.0485807329 0 -2.4262956155 -2.7212640209 0.2983924721 0 -4.6802385922 3.299529175 0.3358637156 0 -1.7475922229 -2.1867271971 1.3922258716 0 -1.6848397129 -3.4865589383 -0.6082899839 0 -0.3851415234 -2.4324090752 1.5326423241 0 0.2547137952 -3.199436367 0.5628241705 0 -2.3285402267 0.5876432053 -2.5927892895 0 -1.8660948726 -1.081526737 -2.2214370933 0 0.5710140655 -0.7731974431 -1.7269556782 0 -0.7178376586 2.542938265 1.7196855525 0 1.6164514165 1.8292093099 1.5302871671 0 -5.0118265151 -1.29123648 -1.2520405387 0 -4.4291097653 -3.3364027417 -0.208024417 0 -4.3384082212 -1.9936064316 0.9465629559 0 -4.7761331172 4.3834306289 0.3103879473 0 -5.1976084247 2.8974665695 1.2073243355 0 -5.1482853513 2.8551367157 -0.5434895875 0 -2.2776344983 -1.5768005914 2.1166261283 0 -2.1783084606 -3.9167307297 -1.4766292132 0 0.1778885746 -2.0206153352 2.3602789232 0 1.3202426553 -3.3930044694 0.6296723788 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C19H15F7N4O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7675,-1.0884,-1.0883;3.0039,1.3412,-2.2363;4.815,.7469,-1.2017;3.535,2.2818,-.3477;4.5386,-1.0174,.8439;2.5689,-1.2565,1.7103;3.6013,.6526,1.8652;-4.7681,.5162,.5774;-2.3863,3.8495,.6765;-3.3223,-.3189,-.9673;-2.7833,1.6647,.1451;-4.0305,-1.5245,-1.1246;-.377,-3.7248,-.4944;-1.0183,.3968,-.8967;-2.1185,-.1208,-1.7808;-1.3915,1.3251,.0774;1.2617,.4845,-.1207;2.7037,.0365,-.2831;.2993,-.0308,-.9888;-.4377,1.8276,.9629;.8856,1.4164,.8496;-3.7232,.5967,-.0413;3.5407,1.1229,-1.0263;3.3734,-.3985,1.0567;-3.2035,2.9926,.4214;-3.883,-2.4242,.0486;-2.4263,-2.7213,.2984;-4.6802,3.2995,.3359;-1.7476,-2.1867,1.3922;-1.6848,-3.4866,-.6083;-.3851,-2.4324,1.5326;.2547,-3.1994,.5628;-2.3285,.5876,-2.5928;-1.8661,-1.0815,-2.2214;.571,-.7732,-1.727;-.7178,2.5429,1.7197;1.6165,1.8292,1.5303;-5.0118,-1.2912,-1.252;-4.4291,-3.3364,-.208;-4.3384,-1.9936,.9466;-4.7761,4.3834,.3104;-5.1976,2.8975,1.2073;-5.1483,2.8551,-.5435;-2.2776,-1.5768,2.1166;-2.1783,-3.9167,-1.4766;.1779,-2.0206,2.3603;1.3202,-3.393,.6297; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Pyrifluquinazon CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 19 19 19 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1575 A 1383 A 1383 2021 1575 118 118 3654.5408381752 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0663357692 0.000000 2.697494 0.000000 2.751951 2.168811 0.000000 3.534860 2.175649 2.173374 0.000000 2.622091 4.172052 2.715445 3.648514 0.000000 2.810656 4.744758 4.187869 4.205729 2.165067 0.000000 3.528415 4.201613 3.299686 2.748748 2.170370 2.175966 0.000000 7.882612 8.306810 9.749664 8.539086 9.436013 7.632662 8.469070 0.000000 7.352460 6.620455 8.063057 6.210378 8.465737 7.189827 6.890905 4.098065 0.000000 6.139409 6.662369 8.210152 7.360014 8.097021 6.538654 7.543424 2.274654 4.577495 0.000000 6.317593 6.266384 7.771147 6.367483 7.828923 6.295146 6.689290 2.333595 2.283300 2.337164 0.000000 6.812122 7.676717 9.132863 8.504642 8.806931 7.187493 8.480805 2.757777 5.901477 1.407102 3.652199 0.000000 4.146232 6.334729 6.888595 7.169629 5.769200 4.430644 6.368371 6.198129 7.923241 4.527531 5.936784 4.311229 0.000000 4.071239 4.343376 5.851802 4.958572 5.992421 4.732616 5.388402 4.030954 4.033286 2.413585 2.409967 3.580058 4.190528 0.000000 5.028845 5.346463 7.011614 6.307844 7.211840 5.953923 6.827055 3.603818 4.676892 1.466297 2.709030 2.461055 4.204347 1.503343 0.000000 4.947872 4.967258 6.363337 5.036577 6.421955 5.001592 5.345788 3.507967 2.778680 2.742565 1.434173 4.065608 5.182406 1.396376 2.464140 0.000000 2.382744 2.871412 3.723383 2.906872 3.731529 2.844694 3.073482 6.070206 5.026610 4.730190 4.222021 5.749017 4.532366 2.410027 3.814196 2.790267 0.000000 1.384871 2.367976 2.409623 2.395067 2.397492 2.379836 2.408453 7.536479 6.431718 6.075061 5.739410 6.963786 4.866453 3.789387 5.051886 4.308255 1.518642 0.000000 2.687114 3.279335 4.587195 4.028545 4.722719 3.733386 4.417696 5.332060 5.004214 3.633038 3.696277 4.582211 3.787732 1.388294 2.545819 2.415371 1.394718 2.506722 0.000000 4.794147 4.724006 5.783136 4.207912 5.733404 4.371504 4.302170 4.541058 2.822573 4.080903 2.489406 5.338791 5.740764 2.417111 3.761569 1.395159 2.422043 3.824738 2.793901 0.000000 3.683915 3.743808 4.482960 3.033507 4.389545 3.273948 2.998366 5.731398 4.081039 4.900843 3.744133 6.059241 5.461864 2.777413 4.278646 2.406228 1.397004 2.548050 2.412033 1.390311 0.000000 6.787105 7.115231 8.618020 7.457552 8.464385 6.789117 7.568778 1.217070 3.589348 1.362507 1.434842 2.401537 5.484269 2.843936 2.472968 2.445649 4.986766 6.455737 4.179895 3.649380 4.765104 0.000000 2.343362 1.341550 1.340158 1.342953 3.012416 3.754357 2.930204 8.483960 6.742655 7.013053 6.454370 8.021366 6.255493 4.618318 5.843221 5.058299 2.534114 1.559900 3.440865 4.503504 3.264248 7.349256 0.000000 2.333279 3.742578 2.913842 3.030217 1.336418 1.345599 1.345537 8.206775 7.166858 6.995356 6.556876 7.800265 5.247415 4.871913 6.187897 5.160868 2.573968 1.559764 3.710726 4.414624 3.086429 7.249651 2.584909 0.000000 7.388242 6.951429 8.483763 6.819411 8.729167 7.282593 7.339320 2.933449 1.211285 3.592805 1.419940 4.845423 7.345103 3.640103 3.964828 2.486356 5.149987 6.642954 4.837222 3.049571 4.403185 2.494904 7.146742 7.426871 0.000000 6.877979 8.174913 9.342111 8.793792 8.575259 6.763974 8.293523 3.115971 6.480305 2.403960 4.235331 1.485786 3.778676 4.130174 3.430146 4.501748 5.912450 7.039151 4.929089 5.548376 6.175069 3.026478 8.297556 7.601017 5.472001 0.000000 5.618280 7.239866 8.167928 7.809294 7.190995 5.393556 7.083099 4.005390 6.581752 2.859408 4.403119 2.455725 2.415623 3.623950 3.343685 4.182408 4.904438 5.853209 4.040286 5.008836 5.328463 3.578544 7.220653 6.293397 5.767771 1.507521 0.000000 8.760762 8.336523 9.951906 8.306255 10.192205 8.671575 8.827772 2.795201 2.383437 4.078613 2.511483 5.081963 8.279379 4.832669 4.768773 3.844570 6.590878 8.096434 6.135252 4.534181 5.898162 2.891997 8.612639 8.891352 1.510745 5.786169 6.428967 0.000000 5.267423 6.941859 7.642146 7.134479 6.417479 4.426987 6.074251 4.134404 6.111966 3.396440 4.178682 3.461872 2.793468 3.527841 3.804446 3.766752 4.298839 5.250070 3.808757 4.244425 4.495599 3.702052 6.690992 5.434606 5.466934 2.534122 1.393858 6.309939 0.000000 5.079892 6.924037 7.779616 7.783856 6.851041 5.333169 7.155043 5.189859 7.480671 3.583897 5.320661 3.101358 1.334252 3.950691 3.590442 4.869102 4.968769 5.637102 4.002941 5.680184 5.724640 4.598814 6.980573 6.155830 6.733927 2.528221 1.399109 7.477622 2.386538 0.000000 4.314530 6.319082 6.680279 6.413016 5.169108 3.184397 5.051722 5.368173 6.648293 4.398116 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3.773102 8.878896 7.921683 7.453167 4.289128 0.000000 4.412267 6.357417 6.469126 6.092121 4.724556 2.592896 4.371627 5.837556 6.623305 5.120523 5.220831 5.486440 3.370626 4.228798 5.102104 4.343782 3.688550 4.195088 3.897442 4.140118 3.820455 5.275984 5.714851 3.813380 6.350203 4.690171 3.394711 7.483555 2.161526 3.798835 1.082386 2.150899 6.133358 5.104104 4.291397 4.694540 4.192791 6.365060 5.436167 4.732469 8.352017 7.376503 7.782863 2.507176 4.885569 0.000000 3.218306 5.784568 5.718911 6.169555 4.005884 2.700228 4.805930 7.235530 8.135986 5.792541 6.531001 5.932905 2.062552 4.707582 5.323812 5.469847 3.949835 3.809031 3.868589 5.518727 4.834011 6.465585 5.297763 3.655810 7.828356 5.324464 3.820671 8.993448 3.383519 3.251434 2.155559 1.085030 6.288357 4.860504 3.602559 6.370033 5.307576 6.932054 5.810335 5.837728 9.886389 9.076678 9.069588 4.295852 4.117117 2.486649 0.000000 C19H15F7N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.21772239999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;10;11;12;13;8;9;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0F0F0F0F0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8974,1.0349,1.1031;3.1134,-1.4134,2.2146;4.9288,-.8197,1.1872;3.6346,-2.3304,.3117;4.6661,.9772,-.8317;2.6979,1.2465,-1.6924;3.7134,-.6691,-1.8768;-4.6535,-.4784,-.579;-2.3011,-3.8307,-.73;-3.199,.3208,.9766;-2.6785,-1.6506,-.1657;-3.8965,1.5302,1.1525;-.2243,3.7074,.5516;-.9015,-.4139,.8931;-1.9964,.1001,1.7859;-1.2837,-1.3243,-.0943;1.377,-.51,.1137;2.823,-.0772,.2813;.4198,.0007,.9903;-.3351,-1.8219,-.9881;.9918,-1.4241,-.8701;-3.6088,-.5773,.0375;3.6511,-1.1819,1.0075;3.4954,.3718,-1.0525;-3.1105,-2.9705,-.4613;-3.7421,2.4459,-.0073;-2.283,2.7338,-.2541;-4.5899,-3.2657,-.3789;-1.61,2.2097,-1.3564;-1.5341,3.479,.6632;-.2455,2.4455,-1.4945;.4018,3.1923,-.514;-2.2119,-.6185,2.5875;-1.7351,1.0519,2.2405;.6987,.7296,1.7391;-.6221,-2.5234,-1.7552;1.7185,-1.8331,-1.5575;-4.8797,1.3036,1.2775;-4.2799,3.3589,.2634;-4.202,2.0327,-.9111;-4.6953,-4.349,-.3695;-5.1044,-2.8462,-1.2438;-5.0533,-2.8304,.5074;-2.146,1.6153,-2.0893;-2.023,3.9005,1.5383;.3131,2.0411,-2.3287;1.469,3.3775,-.579; 0.2221927 0.1057177 0.0844884 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= 1383 RedAO= T EigKep= 1.03D-06 NBF= 1383 NBsUse= 1377 1.00D-06 EigRej= 9.07D-07 NBFU= 1377 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= 1536 1530 1531 1533 1536 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1801.98555979934 -1802.10131993861 -0.115760139272 -1802.10088019297 0.000439745640 -1802.10243154242 -0.001551349446 -1802.10249425067 -0.000062708253 -1802.10250587887 -0.000011628195 -1802.10250893127 -0.000003052407 -1802.10250907710 -0.000000145825 -1802.10250913166 -0.000000054558 -1802.10250913337 -0.000000001710 -1802.10250913292 0.000000000444 -1802.10250913310 -0.000000000173 -1802.10250913 12 1.795159081023e+03 -1.154389224139e+04 4.292156148830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410589850 LenY= 1408107650 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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0.64434 0.64760 0.65379 0.65510 0.65941 0.66382 0.66694 0.67141 0.67193 0.67497 0.68150 0.68520 0.68743 0.69554 0.69828 0.70212 0.70381 0.70625 0.71168 0.71465 0.71758 0.72158 0.72604 0.72663 0.72917 0.73178 0.73485 0.74292 0.74515 0.75022 0.75111 0.75672 0.75975 0.76235 0.76701 0.76974 0.77176 0.78020 0.78221 0.78538 0.79250 0.79454 0.80050 0.80302 0.80603 0.80965 0.81225 0.81590 0.82096 0.82308 0.83151 0.83361 0.83723 0.84233 0.84412 0.84973 0.85383 0.85914 0.86014 0.86786 0.87587 0.87959 0.88495 0.89332 0.89597 0.90304 0.90572 0.91202 0.91431 0.91502 0.92547 0.92772 0.93158 0.93690 0.94212 0.94796 0.94890 0.95943 0.96345 0.97252 0.97715 0.98271 0.99051 0.99363 0.99725 1.00373 1.01048 1.01809 1.02098 1.02637 1.02912 1.03212 1.03711 1.04848 1.05340 1.05583 1.06139 1.06355 1.06906 1.07965 1.08102 1.08326 1.09091 1.09407 1.10250 1.10426 1.10784 1.11208 1.11555 1.12126 1.12493 1.13061 1.13424 1.13935 1.14020 1.14407 1.15045 1.15517 1.15999 1.16451 1.17013 1.17414 1.17659 1.17744 1.18255 1.18466 1.18696 1.18992 1.19512 1.19677 1.20062 1.20276 1.20947 1.21187 1.21372 1.22302 1.22711 1.22853 1.23189 1.23280 1.23883 1.24407 1.24935 1.25268 1.25895 1.26334 1.26442 1.26714 1.27068 1.27313 1.27808 1.28364 1.28614 1.29192 1.29590 1.29805 1.29989 1.30365 1.30689 1.30990 1.31209 1.31850 1.32197 1.32221 1.32481 1.32989 1.33573 1.33820 1.34111 1.34293 1.34856 1.35399 1.35435 1.35640 1.36011 1.36516 1.36874 1.36988 1.37398 1.38106 1.38292 1.38663 1.38778 1.39119 1.39276 1.39941 1.40606 1.41235 1.41324 1.41939 1.42189 1.42554 1.42779 1.43003 1.43136 1.43339 1.43948 1.44371 1.44993 1.45279 1.45786 1.46129 1.46423 1.46812 1.47065 1.47375 1.47781 1.48425 1.48828 1.49060 1.49601 1.49752 1.50269 1.50649 1.51390 1.51610 1.52236 1.52550 1.53309 1.53607 1.53763 1.54147 1.54299 1.55185 1.55669 1.56265 1.56705 1.57620 1.57925 1.58432 1.58682 1.59141 1.59738 1.60188 1.60648 1.61382 1.61733 1.62275 1.62778 1.62994 1.63402 1.63850 1.63956 1.65190 1.65514 1.65829 1.66168 1.66601 1.67791 1.68037 1.68234 1.68557 1.69136 1.69465 1.69644 1.70698 1.71104 1.71497 1.72871 1.72995 1.73429 1.73857 1.74238 1.74596 1.74805 1.75761 1.76108 1.76517 1.77199 1.78146 1.78508 1.78885 1.79827 1.80930 1.81150 1.81773 1.82307 1.82464 1.82853 1.83358 1.84545 1.85248 1.85523 1.86557 1.86768 1.87652 1.87893 1.88850 1.89832 1.90396 1.90677 1.90908 1.91740 1.92485 1.92892 1.93312 1.93869 1.94359 1.95559 1.95929 1.96944 1.97646 1.98112 1.98580 1.99404 1.99667 2.00239 2.01417 2.01706 2.02265 2.02849 2.03429 2.03694 2.04804 2.05326 2.06139 2.06750 2.07470 2.08270 2.09302 2.10018 2.10446 2.11036 2.12050 2.12103 2.13510 2.13657 2.14114 2.15810 2.16389 2.16731 2.17140 2.17599 2.18836 2.19592 2.20286 2.21342 2.22199 2.23338 2.23647 2.24374 2.26084 2.26798 2.27324 2.27593 2.28699 2.28966 2.29658 2.30761 2.30870 2.32495 2.33764 2.34078 2.35322 2.35473 2.36099 2.37879 2.38718 2.39173 2.39676 2.40861 2.41351 2.42564 2.43197 2.45146 2.45251 2.46146 2.47134 2.47580 2.48538 2.49329 2.51258 2.51315 2.52546 2.53958 2.53968 2.55305 2.56341 2.56898 2.57266 2.57835 2.59284 2.59630 2.61043 2.62131 2.63536 2.64521 2.65422 2.66457 2.67481 2.68212 2.69264 2.70294 2.71980 2.72603 2.74331 2.75254 2.76005 2.77235 2.78190 2.78509 2.79044 2.80568 2.80821 2.81765 2.82862 2.83296 2.84087 2.84300 2.85551 2.86476 2.87536 2.88344 2.89201 2.89632 2.89765 2.90872 2.91904 2.92012 2.92700 2.92817 2.93342 2.93633 2.94747 2.95312 2.95826 2.96421 2.97481 2.97769 2.99142 2.99963 3.00322 3.00528 3.01398 3.01870 3.02158 3.02637 3.03683 3.04727 3.04887 3.05278 3.05721 3.06903 3.07407 3.08101 3.10094 3.10319 3.10586 3.11417 3.11911 3.12581 3.13260 3.14050 3.14857 3.15153 3.15328 3.16798 3.17273 3.18079 3.18193 3.18781 3.19463 3.20340 3.20694 3.21403 3.21566 3.22617 3.22945 3.23337 3.24027 3.24964 3.25332 3.26510 3.26857 3.27061 3.27944 3.28978 3.29562 3.29935 3.30766 3.31762 3.31933 3.32383 3.32976 3.33488 3.34108 3.35457 3.36257 3.37222 3.37652 3.37944 3.38542 3.38964 3.39378 3.39676 3.40799 3.41250 3.41807 3.42814 3.43635 3.44491 3.44934 3.45873 3.46047 3.46886 3.48051 3.48908 3.49687 3.49917 3.50947 3.51551 3.52109 3.54128 3.54349 3.55052 3.55996 3.56507 3.56657 3.57963 3.58644 3.58696 3.59342 3.59630 3.60073 3.60913 3.61517 3.62231 3.63582 3.63781 3.65062 3.65582 3.66088 3.67270 3.67603 3.68155 3.68992 3.69642 3.69884 3.70202 3.71027 3.71938 3.73197 3.73723 3.74446 3.75214 3.76013 3.76595 3.77442 3.78246 3.79160 3.81096 3.81360 3.83258 3.83695 3.83940 3.84575 3.85877 3.86394 3.87753 3.88972 3.89857 3.91408 3.91750 3.92416 3.94016 3.94925 3.95148 3.97503 3.99084 3.99857 4.01538 4.03221 4.04169 4.04235 4.05774 4.06683 4.08116 4.09995 4.10323 4.10887 4.11615 4.13457 4.14454 4.15176 4.16116 4.16560 4.17580 4.18260 4.18826 4.20298 4.21292 4.23134 4.23965 4.24490 4.24962 4.26632 4.27448 4.28190 4.29170 4.29762 4.30300 4.31476 4.31552 4.33506 4.34189 4.34572 4.35315 4.35698 4.36347 4.36700 4.37271 4.38188 4.38672 4.40212 4.42449 4.42756 4.44279 4.44614 4.44978 4.45865 4.46344 4.46800 4.47300 4.48249 4.49245 4.50757 4.51686 4.51974 4.52557 4.53182 4.53701 4.54970 4.56132 4.56594 4.58026 4.59353 4.59692 4.60676 4.61580 4.62354 4.62766 4.64102 4.64424 4.65547 4.66202 4.66975 4.67133 4.68197 4.68738 4.68967 4.69685 4.70197 4.70902 4.71982 4.72179 4.72983 4.73569 4.73692 4.74507 4.75112 4.75460 4.75708 4.76141 4.77352 4.78056 4.78338 4.79537 4.80063 4.80482 4.82070 4.82403 4.83341 4.83584 4.84025 4.84608 4.86025 4.86536 4.87706 4.88172 4.88969 4.89725 4.91085 4.91807 4.92490 4.93627 4.94073 4.94846 4.94972 4.96172 4.96957 4.97999 4.98669 5.00040 5.00212 5.02189 5.02997 5.03418 5.04562 5.05496 5.08315 5.11677 5.12844 5.13665 5.14318 5.16126 5.17646 5.19027 5.20096 5.20476 5.22060 5.23057 5.23994 5.25579 5.26838 5.27535 5.28983 5.30419 5.32992 5.34924 5.38013 5.42458 5.43599 5.46523 5.49192 5.52079 5.55761 5.57039 5.58525 5.61017 5.65956 5.66761 5.69069 5.70941 5.71899 5.73923 5.74889 5.76520 5.79678 5.80306 5.81393 5.84126 5.85224 5.85690 5.87367 5.91325 5.93879 5.94720 6.00911 6.04776 6.05680 6.06077 6.11672 6.13892 6.18455 6.22145 6.30978 6.32272 6.34986 6.40024 6.41883 6.42583 6.46287 6.48725 6.49274 6.50921 6.51772 6.52945 6.53116 6.53786 6.55379 6.56037 6.56193 6.56790 6.57065 6.57759 6.58306 6.58475 6.58975 6.59331 6.60205 6.60741 6.61602 6.62429 6.62759 6.63296 6.63895 6.65541 6.66236 6.67955 6.69242 6.70072 6.71365 6.71614 6.73322 6.73799 6.74000 6.74869 6.75934 6.76729 6.79101 6.80043 6.81361 6.82783 6.83901 6.85015 6.85855 6.86893 6.87216 6.88141 6.89029 6.89348 6.92732 6.94794 6.95754 6.97132 6.98156 7.00199 7.00851 7.06986 7.09481 7.13060 7.13432 7.13865 7.15401 7.16364 7.17398 7.19272 7.20306 7.23201 7.25292 7.26007 7.27523 7.27627 7.29574 7.30351 7.31348 7.32316 7.34197 7.34398 7.35757 7.36202 7.36550 7.37476 7.37778 7.38364 7.40367 7.41593 7.42195 7.42529 7.42922 7.44643 7.46245 7.46868 7.48584 7.48839 7.50418 7.51041 7.51779 7.52158 7.52764 7.54073 7.54278 7.55232 7.56094 7.58227 7.59439 7.62004 7.62638 7.64386 7.66485 7.67788 7.68445 7.69286 7.71108 7.71912 7.72935 7.73206 7.75985 7.76545 7.77679 7.82551 7.83475 7.85171 7.86272 7.87533 7.88457 7.89714 7.90728 7.94524 7.95667 7.96766 7.97225 7.98935 7.99986 8.04883 8.05862 8.06907 8.08347 8.09219 8.09404 8.11250 8.11786 8.12934 8.14966 8.15797 8.16468 8.18706 8.25685 8.30186 8.32082 8.33735 8.34665 8.36108 8.37426 8.39722 8.41451 8.41750 8.46580 8.53322 8.63172 8.75484 8.81063 8.90420 9.00193 9.02644 9.11398 9.12501 9.14970 9.24678 9.39950 10.30459 10.40174 10.49923 10.51249 10.54864 10.57850 10.59812 10.62848 10.66448 10.70499 10.74576 10.88417 11.08135 11.15327 11.20940 11.26317 11.31867 11.47072 11.54821 11.87731 14.41778 14.46032 14.48251 14.49134 14.68346 14.69685 14.84859 14.87260 15.07991 15.10457 19.26599 19.28189 19.29330 19.29744 19.30711 19.32014 19.32924 19.33081 19.33822 19.34074 19.34351 19.34893 19.35545 19.36384 19.37897 19.38199 19.39254 19.41045 19.41754 19.42602 19.42888 19.44819 19.45488 19.46395 19.46739 19.48460 19.51654 19.55277 19.60895 19.63411 19.74139 19.85049 19.86713 19.87396 19.88143 24.15787 24.27185 24.37271 24.39482 24.40024 24.41983 24.45724 24.49991 24.91571 24.96697 25.01396 25.06075 25.20225 25.20972 25.37104 25.40340 25.42732 25.67362 25.79476 35.93182 36.07296 36.13846 36.32354 50.46622 50.49686 66.97357 67.01892 67.03686 67.06109 67.06635 67.07884 67.08371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.556673 -0.466660 -0.448784 -0.468338 -0.448586 -0.490516 -0.429187 -0.746715 -0.714340 -0.084887 -0.962844 -0.772749 -1.000128 0.738699 -0.132202 0.085285 0.349483 -0.315604 -0.547569 -0.184869 -0.090288 1.052738 1.788591 1.725643 0.747165 -0.047873 0.824075 -0.415708 -0.124094 -0.300671 -0.011519 -0.004775 0.173898 0.152432 0.160114 0.157101 0.155858 0.216017 0.143311 0.167484 0.167742 0.195247 0.175263 0.147940 0.149575 0.128139 0.163777 -0.00000 -3.2745 0.6008 0.1299 3.3317 -180.6215 -197.3602 -177.1631 -5.0973 -9.5431 -3.9260 4.4268 -12.3120 7.8851 -5.0973 -9.5431 -3.9260 63.9576 -14.0354 -1.2146 18.8325 -2.0984 24.6751 32.5667 -14.3591 -3.1904 3.9201 -9440.7962 -4924.7153 -1318.9206 -9.8496 -157.1134 -113.2894 -89.4865 5.0951 -13.5733 -2118.8997 -1787.5503 -982.2494 -5.7059 -46.7784 3.3270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 ALCAMI 2024-08-23T00:00:00.000 0 Single Point Pyrifluquinazon CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1802.1025091 RMSD=4.683e-09 Dipole=-1.2903734,-0.225786,-0.0464994 Quadrupole=3.3706487,-9.3047076,5.9340589,3.7817837,7.0160825,-2.7591792 PG=C01 [X(C19H15F7N4O2)] 0 2.7675203745 -1.0883581069 -1.0883159515 0 3.0039416344 1.3412000306 -2.2362816449 0 4.815040764 0.7468648618 -1.2016675117 0 3.5350364281 2.2817512086 -0.3476969121 0 4.538594017 -1.0174179581 0.8439431373 0 2.5688660497 -1.2565362708 1.710261923 0 3.6013289778 0.6526068624 1.8652443848 0 -4.7681463104 0.5161757802 0.5774475946 0 -2.3862766052 3.8494946705 0.6765232792 0 -3.3222724832 -0.3188696218 -0.9672856574 0 -2.7832887481 1.6646809099 0.1450815085 0 -4.0305284507 -1.5245122678 -1.1245644798 0 -0.3769742013 -3.7247653064 -0.4943878287 0 -1.0183153922 0.3968065971 -0.8966981446 0 -2.1185370812 -0.1207917846 -1.78080391 0 -1.3915455959 1.325090745 0.0773926142 0 1.2616906045 0.4844506456 -0.120732812 0 2.7036641496 0.0365358053 -0.2830804208 0 0.2992646337 -0.0308228144 -0.9887582677 0 -0.4377016677 1.8276227479 0.9628928228 0 0.8855641629 1.4163959009 0.8496419138 0 -3.7231795871 0.5966703158 -0.0412808396 0 3.5407246714 1.1228995442 -1.0263372869 0 3.3734032539 -0.3984915614 1.0567200254 0 -3.2034794266 2.9925819156 0.4213909543 0 -3.8830027091 -2.4242488627 0.0485807329 0 -2.4262956155 -2.7212640209 0.2983924721 0 -4.6802385922 3.299529175 0.3358637156 0 -1.7475922229 -2.1867271971 1.3922258716 0 -1.6848397129 -3.4865589383 -0.6082899839 0 -0.3851415234 -2.4324090752 1.5326423241 0 0.2547137952 -3.199436367 0.5628241705 0 -2.3285402267 0.5876432053 -2.5927892895 0 -1.8660948726 -1.081526737 -2.2214370933 0 0.5710140655 -0.7731974431 -1.7269556782 0 -0.7178376586 2.542938265 1.7196855525 0 1.6164514165 1.8292093099 1.5302871671 0 -5.0118265151 -1.29123648 -1.2520405387 0 -4.4291097653 -3.3364027417 -0.208024417 0 -4.3384082212 -1.9936064316 0.9465629559 0 -4.7761331172 4.3834306289 0.3103879473 0 -5.1976084247 2.8974665695 1.2073243355 0 -5.1482853513 2.8551367157 -0.5434895875 0 -2.2776344983 -1.5768005914 2.1166261283 0 -2.1783084606 -3.9167307297 -1.4766292132 0 0.1778885746 -2.0206153352 2.3602789232 0 1.3202426553 -3.3930044694 0.6296723788