Gaussian 16 GINC-BELVIS5 ALCAMI Optimization Pyrifluquinazon CONF41 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:3.441,1.2558,1.2834;4.5102,-1.0821,.507;2.7074,-1.6623,-.5058;2.6861,-1.2933,1.6181;3.0767,2.476,-1.1494;3.0961,.557,-2.1296;4.7945,1.2006,-.9796;-4.7544,.4946,.3899;-2.5321,3.8322,.9656;-3.0873,-.2515,-.9407;-2.7819,1.687,.2918;-3.7672,-1.3978,-1.3095;-.3875,-4.0003,-.4886;-.8688,.5961,-.6417;-1.8465,.0442,-1.6293;-1.3876,1.4226,.346;1.3411,.8333,.2792;2.8378,.598,.2406;.4807,.2965,-.6732;-.5466,1.9129,1.3354;.8072,1.6245,1.2887;-3.639,.6171,-.0594;3.198,-.8881,.4584;3.4689,1.2133,-1.0312;-3.2744,2.9793,.5569;-3.7839,-2.4138,-.2573;-2.3828,-2.8077,.1015;-4.7225,3.2709,.2617;-1.7543,-2.3119,1.2346;-1.6393,-3.6452,-.7249;-.4414,-2.6702,1.4929;.1949,-3.5199,.6019;-2.0137,.7532,-2.4503;-1.4861,-.8835,-2.0668;.835,-.356,-1.4579;-.9238,2.5236,2.1388;1.4394,2.0371,2.0602;-4.7123,-1.1539,-1.5804;-4.3271,-3.2676,-.6686;-4.3232,-2.0892,.6385;-5.0554,2.8797,-.6978;-4.8382,4.3515,.2646;-5.3713,2.8457,1.0245;-2.2881,-1.6534,1.91;-2.0906,-4.0496,-1.6268;.0785,-2.2992,2.3646;1.218,-3.8318,.7755; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461448/Gau-3536498.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461448/" 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 CONF41 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 1.3726 1.3273 1.3304 1.3309 1.3275 1.3328 1.3267 1.2087 1.2023 1.3829 1.4495 1.3548 1.4202 1.4152 1.4081 1.4628 1.013 1.3224 1.3263 1.4953 1.3885 1.3827 1.0975 1.0872 1.3879 1.5155 1.3913 1.3894 1.5446 1.5474 1.0803 1.385 1.0773 1.0794 1.5063 1.499 1.0923 1.0948 1.3874 1.3919 1.0884 1.0868 1.0879 1.3852 1.0838 1.0866 1.3858 1.0807 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 117.6031 120.3069 121.7903 117.6033 120.4705 121.9161 112.9267 109.3031 110.4236 117.7333 116.4387 122.8981 120.6535 108.741 110.9037 107.5098 110.8065 111.3454 107.492 116.7747 123.799 119.4063 122.2392 119.1068 118.6492 109.8949 104.5618 104.7498 112.0913 111.2253 113.7873 120.293 117.8775 121.8287 119.6489 121.3136 119.0353 121.2471 120.7901 117.9623 123.5505 122.9045 113.5448 107.8206 107.692 112.1106 108.2099 111.821 109.0312 108.2002 107.9292 109.3267 107.8648 111.5595 111.8263 119.9357 121.521 118.4929 110.1212 106.1245 112.8426 110.4619 110.0285 107.1507 121.6693 121.0196 117.2563 113.4079 107.1181 111.1126 109.0999 107.1655 108.8609 119.2857 120.1961 120.518 124.1307 116.2077 119.6614 118.2891 121.1652 120.5457 123.3019 116.2366 120.4609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 112.5256 -124.1345 -73.6492 49.6906 -141.2779 96.6416 -20.6086 44.9944 -77.0862 165.6636 -4.2837 175.5711 169.2774 -10.8678 39.6654 -138.6942 -139.1976 42.4428 146.6114 -33.2445 -34.5431 145.601 -7.7123 169.7464 173.4747 -9.0666 -59.4444 -179.0134 63.9306 177.8384 58.2695 -58.7866 -0.385 179.7604 -0.1433 179.5903 -36.7573 85.3823 -155.0322 142.114 -95.7464 23.8392 -1.7532 176.6821 179.3484 -2.2163 -179.5353 0.8039 -0.7101 179.6291 -178.6145 0.8391 3.0666 -177.4797 179.1684 -65.0175 63.6364 -0.0248 115.7893 -115.5569 -176.4723 3.1748 2.7245 -177.6284 177.3602 -2.3872 -1.8622 178.3904 -57.1155 -178.347 62.0364 -176.1203 62.6483 -56.9683 56.586 -64.6454 175.738 -67.9542 172.4115 51.51 50.7149 -68.9193 170.1792 178.4566 58.8223 -62.0792 -1.0347 178.7196 179.4992 -0.7465 133.232 12.8065 -105.978 -44.1845 -164.61 76.6055 101.0742 -76.159 -142.0281 40.7387 -23.9275 158.8393 -177.6398 2.5099 -0.307 179.8426 177.9605 -2.1897 0.6094 -179.5408 -0.162 179.7895 179.6879 -0.3607 0.4113 -179.3115 -179.5405 0.7367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3656.3663820587 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= 1.67D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 9.83D-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) 0.00220 0.00259 0.00474 0.00617 0.00784 0.00836 0.01007 0.01205 0.01369 0.01466 0.01575 0.01622 0.01721 0.01743 0.01889 0.02103 0.02235 0.02257 0.02268 0.02270 0.02283 0.02291 0.02306 0.02315 0.02365 0.02392 0.02418 0.02595 0.03017 0.03859 0.04280 0.04814 0.05295 0.05466 0.06314 0.06983 0.07182 0.07426 0.07505 0.07907 0.08148 0.08290 0.08677 0.08779 0.08978 0.09493 0.09599 0.10647 0.12129 0.13061 0.15820 0.15953 0.15991 0.15996 0.16002 0.16010 0.16021 0.16092 0.16179 0.16294 0.19064 0.19900 0.21348 0.21991 0.22470 0.22702 0.22932 0.23238 0.23401 0.23628 0.24129 0.24471 0.24692 0.24886 0.24960 0.24977 0.25005 0.25125 0.25261 0.25589 0.26063 0.27133 0.27507 0.28211 0.28767 0.30997 0.31713 0.31926 0.32232 0.33883 0.34169 0.34502 0.34712 0.34929 0.35070 0.35181 0.35205 0.35266 0.35504 0.35540 0.35723 0.35918 0.36075 0.36348 0.36708 0.38185 0.39917 0.41208 0.42574 0.43280 0.43438 0.44749 0.45451 0.45626 0.46662 0.46877 0.47346 0.47629 0.47919 0.48185 0.48650 0.51934 0.52717 0.56292 0.58617 0.58899 0.59351 0.59735 0.60047 0.60172 0.60550 0.68514 0.83630 1.00557 1.03051 -2.26237616e-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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0.00285 -3.13326 0.00082 3.12729 -3.13377 -0.00729 0.00109 3.13449 -3.12556 0.00785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001062 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.104540e-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 1.3842 1.3379 1.3437 1.3452 1.3406 1.346 1.3384 1.2174 1.211 1.4071 1.4648 1.3627 1.434 1.4328 1.4222 1.4855 1.0171 1.3342 1.3386 1.5035 1.397 1.3888 1.0983 1.0875 1.3948 1.5198 1.3968 1.3953 1.5573 1.5597 1.0813 1.3905 1.0783 1.0809 1.5107 1.5064 1.0934 1.0953 1.3941 1.399 1.0907 1.0884 1.0902 1.3916 1.0852 1.0875 1.3923 1.0827 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 117.6031 119.8628 122.4701 117.3914 120.8671 121.7397 112.0594 107.5347 109.2448 117.344 116.8753 122.8068 120.3075 108.8687 110.1419 107.1033 110.8637 111.5621 108.2303 117.0755 122.9971 119.8885 121.4925 119.0502 119.4536 110.4167 104.7289 104.9214 112.4058 111.5481 112.3262 119.9851 119.13 120.8847 119.5567 120.4233 120.0024 120.7416 120.0162 119.2421 123.3734 123.0214 113.6036 108.1027 107.6992 112.029 108.1359 111.4673 109.2609 108.2119 107.9719 109.3547 108.0442 111.2045 111.9292 120.1287 121.7094 118.126 110.3247 105.7208 111.4343 110.795 110.2585 108.2051 121.6105 120.8662 117.4348 112.4895 106.7424 110.1847 110.4396 106.8527 110.1613 119.2072 120.1328 120.6588 124.1752 116.2206 119.6034 118.4426 121.3137 120.238 123.3959 116.1479 120.4546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 110.5404 -129.3929 -72.2981 47.7687 -140.3489 97.8992 -19.5842 42.5688 -79.183 163.3336 -4.9272 174.6173 172.0912 -8.3643 38.3979 -139.3303 -141.1299 41.1419 145.7198 -33.8265 -34.7568 145.6969 -5.0576 172.8001 175.4354 -6.7069 -59.7499 -179.5893 63.0765 -178.8144 61.3462 -55.988 -0.0581 179.6349 -0.0571 -179.6063 -36.3829 84.9291 -154.3677 142.4476 -96.2405 24.4628 -0.5184 177.284 -179.3798 -1.5774 -179.6321 0.5198 -0.8405 179.3114 -179.7641 -1.2888 2.5691 -178.9556 179.834 -63.6207 63.5779 0.5425 117.0879 -115.7136 -177.0524 2.793 2.2362 -177.9184 178.0704 -1.8035 -1.2357 178.8903 -54.7572 -176.0422 64.5041 -174.6604 64.0547 -55.3991 58.5571 -62.7279 177.8184 -65.0238 175.5312 54.5772 54.5387 -64.9063 174.1397 -178.2196 62.3354 -58.6186 -1.1669 178.708 -179.6487 0.2262 133.3971 12.1161 -107.4918 -44.4248 -165.7059 74.6862 101.9542 -74.5359 -141.3188 42.1911 -21.5572 161.9527 -176.7544 2.8456 -0.1488 179.4512 176.7934 -2.8898 0.1612 -179.522 0.0468 179.1803 -179.551 -0.4176 0.0617 179.5922 -179.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0637895925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.2108625 0.1096959 0.0836833 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= 820 820 820 820 820 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= 1.76D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 9.88D-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= 818 818 818 818 818 MxSgAt= 47 MxSgA2= 47. 1 -1.27336250e+00 2.61365930e-01 2.76413167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.004985597 0.005020096 0.007668845 0.012791677 -0.000233046 0.000320409 -0.005978272 -0.006494439 -0.009987512 -0.005764123 -0.003883281 0.011578577 -0.003790514 0.012844520 -0.000786470 -0.005301227 -0.007385376 -0.009835916 0.012496195 -0.000732354 0.001559392 -0.013925593 -0.002355269 0.005622529 0.008971062 0.012424075 0.005361021 0.002747272 0.003521895 -0.001131328 0.000818051 0.001534709 0.001683371 -0.005921696 -0.006201072 -0.009597698 0.006226538 -0.007395796 -0.008020225 0.000748773 -0.000895850 -0.002221610 0.006974844 -0.000922042 -0.006764437 0.003996972 0.000256982 0.000790433 -0.000690821 -0.000609417 -0.000250456 -0.006425129 0.000493171 -0.000117963 0.001733086 -0.003731199 -0.004953214 -0.001011703 0.002082832 0.005112447 0.002327511 0.002980180 0.004722053 0.001039248 0.000398858 -0.002062840 0.000462901 0.003480478 -0.002860273 -0.000221664 -0.003885973 0.002783321 -0.009437886 -0.001891592 -0.001873798 -0.003406940 -0.007260151 0.004769483 -0.001794246 -0.000492267 0.001115343 -0.004701216 0.002858667 -0.000690810 -0.002484190 0.003356487 0.004028553 -0.007235362 -0.001019473 -0.005781712 0.001852200 0.001852534 0.004257285 0.007911286 0.000306040 0.005876528 -0.001016029 0.001222068 -0.000610189 -0.000286540 -0.000770081 0.000251337 0.002871616 -0.000568131 -0.000055805 -0.001742137 0.001062927 -0.000529268 0.002270346 -0.000432034 -0.000015668 -0.002799224 0.001549455 -0.000113634 -0.000322284 -0.000948071 -0.000853031 -0.000391237 0.002485113 0.000486695 0.000448868 -0.002631498 -0.001133386 0.001515491 0.001823935 0.000389995 0.000124182 -0.002259114 0.000990662 -0.000644953 0.000816693 0.000455239 -0.000843486 -0.000156276 -0.000856008 0.001185521 0.000573451 0.001090202 0.001637233 0.000208634 0.000189531 0.013925593 0.004492797 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1801.98110601537 -1801.98110825683 -0.000002241462 -1801.98110823409 0.000000022736 -1801.98110828611 -0.000000052013 -1801.98110829045 -0.000000004349 -1801.98110829101 -0.000000000555 -1801.98110829085 0.000000000158 -1801.98110829096 -0.000000000112 -1801.98110829100 -0.000000000039 -1801.98110829 9 1.795760558444e+03 -1.152493439300e+04 4.281953607231e+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) PT200561.600S 2024-08-23T01:53:47.000 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 -0.018877 -0.018917 0.004182 -0.015532 -0.021919 -0.027010 -0.039181 -0.269757 -0.247441 0.176311 0.052524 -0.181451 0.021072 0.640806 -0.843952 -0.273002 -0.274990 -0.439717 -0.480352 0.034204 -0.015298 -0.087219 0.425140 0.544081 0.326006 -0.374564 0.215237 -0.566779 0.069933 -0.375530 0.195379 -0.629857 0.195269 0.189791 0.138137 0.150600 0.146908 0.264016 0.161753 0.183556 0.157181 0.172666 0.195467 0.125771 0.130489 0.131141 0.153724 -0.00000 -24.74883 -24.74691 -24.74621 -24.74460 -24.74288 -24.74274 -24.72682 -19.12416 -19.12388 -14.39971 -14.39208 -14.36988 -14.32345 -10.46841 -10.46632 -10.34562 -10.33581 -10.31073 -10.25330 -10.24525 -10.22903 -10.22531 -10.22023 -10.22021 -10.21820 -10.21378 -10.20942 -10.20614 -10.20562 -10.20471 -10.19536 -10.18628 -1.35997 -1.35345 -1.27421 -1.26714 -1.26600 -1.26321 -1.26154 -1.10481 -1.07586 -1.02390 -0.97959 -0.95901 -0.90474 -0.88035 -0.85601 -0.82815 -0.80293 -0.78826 -0.78464 -0.76062 -0.75297 -0.72942 -0.71275 -0.70436 -0.67020 -0.66324 -0.64955 -0.64895 -0.64189 -0.63604 -0.62955 -0.62280 -0.61868 -0.61751 -0.59404 -0.58960 -0.58037 -0.55443 -0.53835 -0.53428 -0.52140 -0.51654 -0.51255 -0.50822 -0.50644 -0.50541 -0.50332 -0.50170 -0.48926 -0.48794 -0.47834 -0.47459 -0.47309 -0.47108 -0.46741 -0.46586 -0.46166 -0.45876 -0.45750 -0.45567 -0.44865 -0.44507 -0.44355 -0.44147 -0.43392 -0.42895 -0.42508 -0.41749 -0.41719 -0.41254 -0.40744 -0.39776 -0.39560 -0.38414 -0.38389 -0.37615 -0.33074 -0.31434 -0.30738 -0.30103 -0.29335 -0.28462 -0.27743 -0.27472 -0.26898 -0.26619 -0.05898 -0.05077 -0.04290 -0.04013 -0.03298 -0.01319 -0.00528 0.00366 0.00450 0.00666 0.01294 0.01953 0.02277 0.02484 0.02654 0.03415 0.03751 0.04255 0.04581 0.04695 0.05401 0.05716 0.05835 0.06160 0.06354 0.07011 0.07194 0.07394 0.07600 0.08032 0.08357 0.08660 0.08727 0.09191 0.09473 0.09816 0.10101 0.10296 0.10694 0.10925 0.11349 0.11641 0.11941 0.12196 0.12254 0.12614 0.12913 0.13257 0.13548 0.13764 0.13960 0.14221 0.14690 0.14876 0.15238 0.15471 0.15512 0.15938 0.16169 0.16408 0.16450 0.16561 0.16709 0.17413 0.17506 0.17962 0.18056 0.18126 0.18548 0.18675 0.18848 0.18929 0.19177 0.19256 0.19578 0.19764 0.19965 0.20332 0.20614 0.20730 0.21313 0.21380 0.21595 0.21746 0.22146 0.22234 0.22421 0.22706 0.23280 0.23364 0.23421 0.23672 0.23952 0.24223 0.24478 0.24673 0.24860 0.24993 0.25284 0.25480 0.25828 0.25981 0.26167 0.26505 0.26842 0.26993 0.27226 0.27480 0.28101 0.28432 0.28665 0.28885 0.28990 0.29532 0.29693 0.30416 0.30510 0.30786 0.30954 0.31234 0.31675 0.31985 0.32113 0.32286 0.32627 0.32719 0.32991 0.33180 0.33562 0.33728 0.34274 0.34333 0.34483 0.34890 0.35417 0.35607 0.36158 0.36468 0.36618 0.36920 0.36986 0.37148 0.37718 0.37990 0.38366 0.38621 0.38700 0.39074 0.39394 0.39814 0.40075 0.40320 0.41002 0.41356 0.42054 0.42080 0.42513 0.42885 0.43102 0.43653 0.44002 0.44565 0.45419 0.45700 0.45927 0.46480 0.46998 0.47756 0.47983 0.48225 0.49134 0.49436 0.50988 0.51190 0.51593 0.51746 0.52257 0.52783 0.53530 0.53889 0.54231 0.54876 0.55260 0.56051 0.56206 0.56457 0.56871 0.57472 0.58176 0.58596 0.58767 0.59828 0.60873 0.61544 0.62078 0.62679 0.63300 0.63683 0.64174 0.64691 0.65009 0.65464 0.65889 0.66301 0.66476 0.66597 0.67311 0.67380 0.67962 0.68339 0.68822 0.69399 0.69980 0.70154 0.70636 0.70849 0.71432 0.71914 0.71992 0.72466 0.73553 0.73678 0.74073 0.74134 0.74469 0.74835 0.75134 0.75801 0.76716 0.77479 0.77929 0.78567 0.78988 0.79313 0.79567 0.80352 0.81058 0.81142 0.81618 0.82737 0.83260 0.84050 0.84814 0.85294 0.85989 0.87374 0.87433 0.88349 0.88636 0.89697 0.90092 0.90617 0.91724 0.92452 0.92609 0.92753 0.93539 0.94640 0.95867 0.96446 0.96721 0.97640 0.99089 0.99151 0.99720 1.00274 1.00983 1.02702 1.03030 1.03695 1.04451 1.04617 1.04991 1.06295 1.07073 1.07868 1.08389 1.09154 1.09717 1.10834 1.10934 1.11649 1.12798 1.13270 1.14460 1.14779 1.16325 1.17466 1.18010 1.19083 1.20094 1.20705 1.22449 1.22741 1.23292 1.25225 1.25401 1.25585 1.26561 1.27272 1.28758 1.29861 1.30896 1.31668 1.33234 1.34296 1.34956 1.36505 1.37062 1.38230 1.38938 1.39814 1.40231 1.41158 1.41437 1.41706 1.42395 1.43015 1.43622 1.43918 1.44064 1.45021 1.45692 1.46013 1.46266 1.46445 1.47906 1.48177 1.48215 1.48597 1.48859 1.49656 1.50105 1.50514 1.51286 1.52004 1.52350 1.53023 1.53360 1.53905 1.54302 1.54530 1.55315 1.55660 1.55888 1.56639 1.56841 1.57285 1.57594 1.58625 1.59535 1.59843 1.60464 1.60787 1.61100 1.61530 1.62479 1.62913 1.63792 1.64484 1.64938 1.65457 1.66115 1.66901 1.67979 1.68231 1.69144 1.69864 1.70540 1.71659 1.72005 1.72811 1.74406 1.74477 1.75399 1.75843 1.76658 1.77252 1.77425 1.78050 1.78431 1.78999 1.80835 1.81092 1.81311 1.82423 1.82970 1.83491 1.84534 1.85158 1.85550 1.86681 1.87509 1.88623 1.89837 1.90743 1.92472 1.92792 1.93061 1.93517 1.94639 1.95594 1.96428 1.96563 1.97132 1.97651 1.98874 1.99680 2.00675 2.01378 2.01753 2.03168 2.04425 2.04560 2.05907 2.06722 2.07790 2.09407 2.09574 2.10230 2.10903 2.13014 2.13364 2.14406 2.15376 2.16106 2.16801 2.17570 2.17745 2.19196 2.20831 2.22063 2.22771 2.24382 2.25749 2.26998 2.28747 2.29566 2.31009 2.31971 2.33351 2.34135 2.35081 2.36550 2.37471 2.38059 2.40600 2.41599 2.42105 2.43748 2.44542 2.45489 2.46853 2.47291 2.50068 2.51730 2.52376 2.53811 2.54791 2.56200 2.57394 2.58562 2.59130 2.59803 2.60601 2.62704 2.64758 2.65831 2.66867 2.68372 2.69255 2.70259 2.71415 2.73013 2.74251 2.74515 2.76674 2.77207 2.77853 2.78629 2.79585 2.80552 2.81701 2.81806 2.82104 2.83369 2.83634 2.84540 2.86617 2.86823 2.87910 2.88495 2.89564 2.89766 2.90813 2.91186 2.91832 2.92022 2.92768 2.93243 2.93288 2.95070 2.95388 2.96800 2.97579 2.98370 2.99208 2.99796 3.00894 3.01156 3.01853 3.02239 3.03285 3.04724 3.05922 3.06842 3.07928 3.10650 3.14900 3.17472 3.18892 3.22085 3.23432 3.24394 3.24940 3.26990 3.29804 3.35116 3.35500 3.38905 3.39956 3.41222 3.42357 3.45555 3.49355 3.50202 3.50347 3.51152 3.52716 3.55024 3.57274 3.59947 3.62879 3.64284 3.64948 3.68629 3.68936 3.69350 3.70048 3.71678 3.72653 3.73227 3.73478 3.74248 3.74921 3.75215 3.75232 3.76326 3.76988 3.77250 3.78471 3.78836 3.79439 3.79858 3.82073 3.82166 3.83689 3.84314 3.85408 3.86323 3.89354 3.90057 3.90458 3.91915 3.94271 3.96632 3.97229 3.98831 4.01884 4.02536 4.03101 4.05322 4.06308 4.07886 4.08947 4.09906 4.10604 4.16130 4.16403 4.18641 4.19332 4.20302 4.20446 4.22016 4.24658 4.33962 4.35934 4.44140 4.50084 4.56312 4.67116 4.73602 4.76540 4.85462 4.85667 4.92543 4.93786 4.94789 4.95031 4.96176 5.06657 5.07590 5.13689 5.20735 5.22388 5.23196 5.33833 5.77736 5.82033 6.30635 6.31724 6.34352 6.35097 6.36544 6.38219 6.39043 6.39706 6.40741 6.42378 6.43259 6.44542 6.45208 6.46103 6.49000 6.50023 6.62479 6.75643 6.76963 6.77884 6.82362 23.46036 23.53035 23.59912 23.69878 23.70643 23.83249 23.85945 23.87586 23.88541 23.94334 23.96069 23.97308 23.97628 24.02788 24.05272 24.07028 24.09344 24.13141 24.16605 35.49469 35.52586 35.58121 35.65970 50.00979 50.03781 66.73141 66.75028 66.76981 66.77961 66.80214 66.80925 66.82948 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 -0.022913 -0.013397 0.006349 -0.016852 -0.027456 -0.031656 -0.034809 -0.273458 -0.253452 0.148504 0.067901 -0.155814 0.026659 0.597248 -0.805772 -0.225540 -0.271537 -0.438588 -0.421194 0.058699 -0.077641 -0.125928 0.364953 0.533223 0.324229 -0.374681 0.275980 -0.545848 -0.003688 -0.385629 0.230226 -0.659786 0.198958 0.193289 0.142557 0.155339 0.150095 0.261758 0.164383 0.185951 0.157447 0.173588 0.195340 0.128111 0.134201 0.133259 0.157395 -0.00000 -1.26728551e+00 2.82216094e-01 2.06377909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2211 0.7173 0.5246 3.3415 -184.6768 -200.3011 -176.8653 -4.4673 -7.9734 -3.3650 2.6042 -13.0200 10.4158 -4.4673 -7.9734 -3.3650 57.8246 -15.1238 3.9214 19.2500 6.3563 34.2942 29.1636 -15.6892 0.8035 1.7214 -9335.7040 -5439.5439 -1232.7617 57.1209 -107.4413 -177.1078 -83.7211 22.9602 -11.9597 -2186.5078 -1720.8597 -1025.8588 -4.7505 -76.7108 -0.6440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-BELVIS5 ALCAMI Optimization Pyrifluquinazon CONF41 gas EM64L-G16RevC.01 135 C1[X(C19H15F7N4O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.21772239999973 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Optimization Pyrifluquinazon CONF41 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 1.3842 1.3379 1.3437 1.3452 1.3406 1.346 1.3384 1.2174 1.211 1.4071 1.4648 1.3627 1.434 1.4328 1.4222 1.4855 1.0171 1.3342 1.3386 1.5035 1.397 1.3888 1.0983 1.0875 1.3948 1.5198 1.3968 1.3953 1.5573 1.5597 1.0813 1.3905 1.0783 1.0809 1.5107 1.5064 1.0934 1.0953 1.3941 1.399 1.0907 1.0884 1.0902 1.3916 1.0852 1.0875 1.3923 1.0827 1.0847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 117.6031 119.8628 122.4701 117.3914 120.8671 121.7397 112.0594 107.5347 109.2448 117.344 116.8753 122.8068 120.3075 108.8687 110.1419 107.1033 110.8637 111.5621 108.2303 117.0755 122.9971 119.8885 121.4925 119.0502 119.4536 110.4167 104.7289 104.9214 112.4058 111.5481 112.3262 119.9851 119.13 120.8847 119.5567 120.4233 120.0024 120.7416 120.0162 119.2421 123.3734 123.0214 113.6036 108.1027 107.6992 112.029 108.1359 111.4673 109.2609 108.2119 107.9719 109.3547 108.0442 111.2045 111.9292 120.1287 121.7094 118.126 110.3247 105.7208 111.4343 110.795 110.2585 108.2051 121.6105 120.8662 117.4348 112.4895 106.7424 110.1847 110.4396 106.8527 110.1613 119.2072 120.1328 120.6588 124.1752 116.2206 119.6034 118.4426 121.3137 120.238 123.3959 116.1479 120.4546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 110.5404 -129.3929 -72.2981 47.7687 -140.3489 97.8992 -19.5842 42.5688 -79.183 163.3336 -4.9272 174.6173 172.0912 -8.3643 38.3979 -139.3303 -141.1299 41.1419 145.7198 -33.8265 -34.7568 145.6969 -5.0576 172.8001 175.4354 -6.7069 -59.7499 -179.5893 63.0765 -178.8144 61.3462 -55.988 -0.0581 179.6349 -0.0571 -179.6063 -36.3829 84.9291 -154.3677 142.4476 -96.2405 24.4628 -0.5184 177.284 -179.3798 -1.5774 -179.6321 0.5198 -0.8405 179.3114 -179.7641 -1.2888 2.5691 -178.9556 179.834 -63.6207 63.5779 0.5425 117.0879 -115.7136 -177.0524 2.793 2.2362 -177.9184 178.0704 -1.8035 -1.2357 178.8903 -54.7572 -176.0422 64.5041 -174.6604 64.0547 -55.3991 58.5571 -62.7279 177.8184 -65.0238 175.5312 54.5772 54.5387 -64.9063 174.1397 -178.2196 62.3354 -58.6186 -1.1669 178.708 -179.6487 0.2262 133.3971 12.1161 -107.4918 -44.4248 -165.7059 74.6862 101.9542 -74.5359 -141.3188 42.1911 -21.5572 161.9527 -176.7544 2.8456 -0.1488 179.4512 176.7934 -2.8898 0.1612 -179.522 0.0468 179.1803 -179.551 -0.4176 0.0617 179.5922 -179.0814 0.4491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00174 0.00180 0.00259 0.00381 0.00491 0.00550 0.00682 0.00777 0.00785 0.00946 0.01220 0.01312 0.01484 0.01586 0.01654 0.01753 0.01798 0.01911 0.02115 0.02146 0.02199 0.02234 0.02420 0.02728 0.02813 0.02974 0.03391 0.03471 0.03857 0.03927 0.04396 0.04861 0.05239 0.05276 0.05392 0.05450 0.05627 0.06123 0.07642 0.08371 0.08447 0.08537 0.08634 0.09252 0.10219 0.10485 0.10988 0.11107 0.11468 0.11886 0.11944 0.12286 0.12339 0.12441 0.12930 0.13081 0.13106 0.13242 0.13881 0.14590 0.17876 0.17991 0.18158 0.18332 0.18529 0.18807 0.19676 0.19909 0.20088 0.20327 0.20896 0.21030 0.21549 0.22146 0.22335 0.22462 0.22787 0.23401 0.23699 0.24430 0.24485 0.25900 0.26704 0.26943 0.27458 0.27724 0.27940 0.28624 0.30200 0.30532 0.31552 0.32014 0.32521 0.32902 0.33192 0.33844 0.33944 0.34082 0.34351 0.34429 0.34607 0.34611 0.34840 0.34939 0.35050 0.35350 0.35480 0.35833 0.36033 0.36516 0.36744 0.36911 0.36968 0.37265 0.38261 0.39177 0.41517 0.41751 0.43515 0.43611 0.43702 0.44702 0.46374 0.46485 0.46850 0.48147 0.49660 0.50947 0.52228 0.53039 0.54562 0.66035 0.76034 0.80859 0.83696 Angle between quadratic step and forces= 78.74 degrees. 1 2 0.00034472 0.00000011 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.61579 2.52826 2.53928 2.54203 2.53331 2.54353 2.52917 2.30055 2.28849 2.65905 2.76809 2.57504 2.70989 2.70753 2.68751 2.80718 1.92198 2.52124 2.52954 2.84120 2.63996 2.62437 2.07556 2.05510 2.63586 2.87203 2.63964 2.63672 2.94291 2.94749 2.04330 2.62763 2.03774 2.04261 2.85490 2.84669 2.06619 2.06974 2.63452 2.64366 2.06106 2.05686 2.06014 2.62976 2.05066 2.05516 2.63116 2.04601 2.04982 2.05256 2.09200 2.13751 2.04887 2.10953 2.12476 1.95581 1.87683 1.90668 2.04804 2.03986 2.14338 2.09976 1.90012 1.92234 1.86931 1.93494 1.94713 1.88897 2.04335 2.14671 2.09245 2.12044 2.07782 2.08486 1.92713 1.82786 1.83122 1.96185 1.94688 1.96046 2.09413 2.07921 2.10984 2.08666 2.10178 2.09444 2.10734 2.09468 2.08117 2.15327 2.14713 1.98276 1.88675 1.87971 1.95527 1.88733 1.94547 1.90696 1.88865 1.88447 1.90860 1.88573 1.94088 1.95353 2.09664 2.12423 2.06169 1.92553 1.84518 1.94489 1.93374 1.92437 1.88853 2.12250 2.10951 2.04962 1.96331 1.86301 1.92309 1.92754 1.86493 1.92268 2.08056 2.09671 2.10589 2.16727 2.02843 2.08747 2.06721 2.11732 2.09855 2.15367 2.02716 2.10233 1.92929 -2.25833 -1.26184 0.83372 -2.44955 1.70866 -0.34181 0.74297 -1.38200 2.85071 -0.08600 3.04765 3.00356 -0.14599 0.67017 -2.43177 -2.46318 0.71806 2.54329 -0.59038 -0.60662 2.54289 -0.08827 3.01593 3.06193 -0.11706 -1.04283 -3.13443 1.10089 -3.12090 1.07069 -0.97718 -0.00101 3.13522 -0.00100 -3.13472 -0.63500 1.48229 -2.69422 2.48618 -1.67971 0.42696 -0.00905 3.09419 -3.13077 -0.02753 -3.13517 0.00907 -0.01467 3.12957 -3.13747 -0.02249 0.04484 -3.12336 3.13869 -1.11039 1.10964 0.00947 2.04357 -2.01958 -3.09015 0.04875 0.03903 -3.10526 3.10792 -0.03148 -0.02157 3.12223 -0.95569 -3.07252 1.12581 -3.04840 1.11797 -0.96690 1.02201 -1.09481 3.10352 -1.13488 3.06360 0.95255 0.95188 -1.13283 3.03931 -3.11052 1.08796 -1.02309 -0.02037 3.11904 -3.13546 0.00395 2.32822 0.21147 -1.87609 -0.77536 -2.89211 1.30352 1.77944 -1.30090 -2.46648 0.73637 -0.37624 2.82661 -3.08495 0.04967 -0.00260 3.13201 3.08563 -0.05044 0.00281 -3.13325 0.00082 3.12729 -3.13376 -0.00729 0.00108 3.13448 -3.12556 0.00784 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 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9.313892 4.295757 4.115382 2.487397 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:3.494,-1.4455,-1.3046;4.6439,.9005,-.6711;2.8953,1.5724,.426;2.7585,1.1574,-1.7069;3.2212,-2.5652,1.1861;3.171,-.5952,2.1097;4.9112,-1.2258,.9727;-4.6801,-.3014,-.308;-2.6235,-3.8162,-.7532;-2.968,.395,1.0139;-2.7565,-1.6116,-.1701;-3.5983,1.6124,1.3312;-.0513,3.9666,.3772;-.7688,-.5513,.6996;-1.7035,.0897,1.6875;-1.3383,-1.4121,-.2419;1.4102,-.9224,-.2664;2.917,-.7237,-.274;.5969,-.2998,.6834;-.5377,-1.9964,-1.2234;.8322,-1.758,-1.2226;-3.5666,-.4747,.1525;3.3193,.7548,-.5524;3.575,-1.2822,1.0251;-3.3256,-2.8942,-.4018;-3.5585,2.573,.1988;-2.1324,2.8752,-.1811;-4.8043,-3.0734,-.1493;-1.5325,2.2875,-1.294;-1.3373,3.7044,.6171;-.1919,2.5493,-1.5602;.5029,3.3932,-.6978;-1.882,-.5738,2.5444;-1.3056,1.0298,2.0622;1.0159,.3784,1.4139;-.9711,-2.6488,-1.9645;1.4507,-2.2302,-1.9729;-4.5671,1.405,1.561;-4.0641,3.4739,.5567;-4.1095,2.1928,-.6681;-5.1266,-2.6136,.7857;-4.9914,-4.1455,-.13;-5.3815,-2.6056,-.9471;-2.1063,1.6294,-1.9383;-1.7674,4.1748,1.4984;.3115,2.1009,-2.4073;1.5507,3.6143,-.8707; 0.2108625 0.1096959 0.0836833 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= 1.76D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 9.88D-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= 818 818 818 818 818 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1801.98110829103 -1801.98110829 1 1.795760558841e+03 -1.152493439321e+04 4.281953607051e+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= 760000000 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 74.76% 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= 3.08D+02 7.13D+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= 9.67D+01 1.41D+00. 141 vectors produced by pass 2 Test12= 7.93D-14 1.00D-09 XBig12= 1.08D+00 9.93D-02. 141 vectors produced by pass 3 Test12= 7.93D-14 1.00D-09 XBig12= 5.98D-03 4.67D-03. 141 vectors produced by pass 4 Test12= 7.93D-14 1.00D-09 XBig12= 1.95D-05 3.19D-04. 137 vectors produced by pass 5 Test12= 7.93D-14 1.00D-09 XBig12= 3.51D-08 1.17D-05. 66 vectors produced by pass 6 Test12= 7.93D-14 1.00D-09 XBig12= 5.76D-11 3.93D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 8.57D-14 2.30D-08. 1 vectors produced by pass 8 Test12= 7.93D-14 1.00D-09 XBig12= 1.25D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 912 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.049 15.275 238.781 -11.917 30.049 198.450 451.381 17.604 349.176 -15.855 76.287 356.130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT180332.400S 2024-08-23T08:10:40.000 -24.74883 -24.74691 -24.74621 -24.74460 -24.74288 -24.74274 -24.72682 -19.12416 -19.12388 -14.39971 -14.39208 -14.36988 -14.32345 -10.46841 -10.46632 -10.34562 -10.33581 -10.31073 -10.25330 -10.24525 -10.22903 -10.22531 -10.22023 -10.22021 -10.21820 -10.21378 -10.20942 -10.20614 -10.20562 -10.20471 -10.19536 -10.18628 -1.35997 -1.35345 -1.27421 -1.26714 -1.26600 -1.26321 -1.26154 -1.10481 -1.07586 -1.02390 -0.97959 -0.95901 -0.90474 -0.88035 -0.85601 -0.82815 -0.80293 -0.78826 -0.78464 -0.76062 -0.75297 -0.72942 -0.71275 -0.70436 -0.67020 -0.66324 -0.64955 -0.64895 -0.64189 -0.63604 -0.62955 -0.62280 -0.61868 -0.61751 -0.59404 -0.58960 -0.58037 -0.55443 -0.53835 -0.53428 -0.52140 -0.51654 -0.51255 -0.50822 -0.50644 -0.50541 -0.50332 -0.50170 -0.48926 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0.67380 0.67962 0.68339 0.68822 0.69399 0.69980 0.70154 0.70636 0.70849 0.71432 0.71914 0.71992 0.72466 0.73553 0.73678 0.74073 0.74134 0.74469 0.74835 0.75134 0.75801 0.76716 0.77479 0.77929 0.78567 0.78988 0.79313 0.79567 0.80352 0.81058 0.81142 0.81618 0.82737 0.83260 0.84050 0.84814 0.85294 0.85989 0.87374 0.87433 0.88349 0.88636 0.89697 0.90092 0.90617 0.91724 0.92452 0.92609 0.92753 0.93539 0.94640 0.95867 0.96446 0.96721 0.97640 0.99089 0.99151 0.99720 1.00274 1.00983 1.02702 1.03030 1.03695 1.04451 1.04617 1.04991 1.06295 1.07073 1.07868 1.08389 1.09154 1.09717 1.10834 1.10934 1.11649 1.12798 1.13270 1.14460 1.14779 1.16325 1.17466 1.18010 1.19083 1.20094 1.20705 1.22449 1.22741 1.23292 1.25225 1.25401 1.25585 1.26561 1.27272 1.28758 1.29861 1.30896 1.31668 1.33234 1.34296 1.34956 1.36505 1.37062 1.38230 1.38938 1.39814 1.40231 1.41158 1.41437 1.41706 1.42395 1.43015 1.43622 1.43918 1.44064 1.45021 1.45692 1.46013 1.46266 1.46445 1.47906 1.48177 1.48215 1.48597 1.48859 1.49656 1.50105 1.50514 1.51286 1.52004 1.52350 1.53023 1.53360 1.53905 1.54302 1.54530 1.55315 1.55660 1.55888 1.56639 1.56841 1.57285 1.57594 1.58625 1.59535 1.59843 1.60464 1.60787 1.61100 1.61530 1.62479 1.62913 1.63792 1.64484 1.64938 1.65457 1.66115 1.66901 1.67979 1.68231 1.69144 1.69864 1.70540 1.71659 1.72005 1.72811 1.74406 1.74477 1.75399 1.75843 1.76658 1.77252 1.77425 1.78050 1.78431 1.78999 1.80835 1.81092 1.81311 1.82423 1.82970 1.83491 1.84534 1.85158 1.85550 1.86681 1.87509 1.88624 1.89837 1.90743 1.92472 1.92792 1.93061 1.93517 1.94639 1.95594 1.96428 1.96563 1.97132 1.97651 1.98874 1.99680 2.00675 2.01378 2.01753 2.03168 2.04425 2.04560 2.05907 2.06722 2.07790 2.09407 2.09574 2.10230 2.10903 2.13014 2.13364 2.14406 2.15376 2.16106 2.16801 2.17570 2.17745 2.19196 2.20831 2.22063 2.22771 2.24382 2.25749 2.26998 2.28747 2.29566 2.31009 2.31971 2.33351 2.34135 2.35081 2.36550 2.37471 2.38059 2.40600 2.41599 2.42105 2.43748 2.44542 2.45489 2.46853 2.47291 2.50068 2.51730 2.52376 2.53811 2.54791 2.56200 2.57394 2.58562 2.59130 2.59803 2.60601 2.62704 2.64758 2.65831 2.66867 2.68372 2.69255 2.70259 2.71415 2.73013 2.74251 2.74515 2.76674 2.77207 2.77853 2.78629 2.79585 2.80552 2.81701 2.81806 2.82104 2.83369 2.83634 2.84540 2.86617 2.86823 2.87910 2.88495 2.89564 2.89766 2.90813 2.91186 2.91832 2.92022 2.92768 2.93243 2.93288 2.95070 2.95388 2.96800 2.97579 2.98370 2.99208 2.99796 3.00894 3.01156 3.01853 3.02239 3.03285 3.04724 3.05922 3.06842 3.07928 3.10650 3.14900 3.17472 3.18892 3.22085 3.23432 3.24394 3.24940 3.26990 3.29804 3.35116 3.35500 3.38905 3.39956 3.41222 3.42357 3.45555 3.49355 3.50202 3.50347 3.51152 3.52716 3.55024 3.57274 3.59947 3.62879 3.64284 3.64948 3.68629 3.68936 3.69350 3.70048 3.71678 3.72653 3.73227 3.73478 3.74248 3.74921 3.75215 3.75232 3.76326 3.76988 3.77250 3.78471 3.78836 3.79439 3.79858 3.82073 3.82166 3.83689 3.84314 3.85408 3.86323 3.89354 3.90057 3.90458 3.91915 3.94271 3.96632 3.97229 3.98831 4.01884 4.02536 4.03101 4.05322 4.06308 4.07886 4.08947 4.09906 4.10604 4.16130 4.16403 4.18641 4.19332 4.20302 4.20446 4.22016 4.24658 4.33962 4.35934 4.44140 4.50084 4.56312 4.67116 4.73602 4.76540 4.85462 4.85667 4.92543 4.93786 4.94789 4.95031 4.96176 5.06657 5.07590 5.13689 5.20735 5.22388 5.23196 5.33833 5.77736 5.82033 6.30635 6.31724 6.34352 6.35097 6.36544 6.38219 6.39043 6.39706 6.40741 6.42378 6.43259 6.44542 6.45208 6.46103 6.49000 6.50023 6.62479 6.75643 6.76963 6.77884 6.82362 23.46036 23.53035 23.59912 23.69878 23.70643 23.83249 23.85945 23.87586 23.88541 23.94334 23.96069 23.97308 23.97628 24.02788 24.05272 24.07028 24.09344 24.13141 24.16605 35.49469 35.52586 35.58121 35.65970 50.00979 50.03781 66.73141 66.75028 66.76981 66.77961 66.80214 66.80925 66.82948 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 -0.022914 -0.013397 0.006349 -0.016852 -0.027457 -0.031656 -0.034809 -0.273458 -0.253452 0.148504 0.067901 -0.155814 0.026659 0.597248 -0.805772 -0.225540 -0.271537 -0.438588 -0.421194 0.058699 -0.077641 -0.125928 0.364953 0.533223 0.324229 -0.374681 0.275980 -0.545848 -0.003688 -0.385629 0.230226 -0.659786 0.198958 0.193289 0.142557 0.155339 0.150095 0.261758 0.164383 0.185951 0.157447 0.173588 0.195340 0.128111 0.134201 0.133259 0.157395 -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 -0.022914 -0.013397 0.006349 -0.016852 -0.027457 -0.031656 -0.034809 -0.273458 -0.253452 0.148504 0.067901 0.105945 0.026659 0.597248 -0.413525 -0.225540 -0.271537 -0.438588 -0.278638 0.214038 0.072454 -0.125928 0.364953 0.533223 0.324229 -0.024347 0.275980 -0.019473 0.124423 -0.251428 0.363484 -0.502391 0.00000 -1.26728405e+00 2.82217111e-01 2.06379898e-01 3.07048514e+02 1.52752658e+01 2.38781189e+02 -1.19169365e+01 3.00494411e+01 1.98450058e+02 -2.7204 -0.5232 -0.0006 0.0004 0.0006 3.0827 16.8649 23.3318 34.5723 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 16.8518 23.3223 34.5685 40.7013 50.4404 54.7880 56.7191 70.7438 73.5551 85.4437 90.4860 113.0583 131.6156 138.2457 157.1696 183.7984 201.8810 211.5462 227.0187 247.5394 253.3128 269.9684 287.7052 302.9782 309.9949 322.7552 340.9179 358.8573 368.1708 379.4051 398.3608 404.5069 412.3327 420.0332 433.5971 447.0076 476.2137 489.3317 512.0776 525.4652 529.4232 546.3012 551.2967 576.6961 602.5636 615.4931 616.7226 617.9514 637.9289 643.5871 688.3619 709.6226 730.9751 735.5682 745.8829 766.5606 785.0357 797.9338 805.9780 846.6127 855.7642 869.7973 908.6431 927.1673 943.9767 953.8951 970.7512 975.0496 988.6817 994.8882 1005.1728 1006.5951 1012.8183 1023.9397 1038.9014 1045.2374 1056.7081 1068.1549 1114.8694 1135.2666 1144.3767 1147.7861 1156.1420 1164.3228 1194.3348 1202.1188 1210.8479 1216.0135 1222.9994 1236.8474 1245.3086 1252.4054 1258.4724 1260.9175 1272.9647 1285.7496 1296.3309 1298.4816 1307.2889 1340.2409 1346.8983 1368.9523 1391.5214 1404.4219 1422.1379 1457.5190 1463.4191 1468.4564 1481.9472 1498.3714 1505.9718 1511.5741 1527.1787 1538.6107 1613.8059 1625.9626 1634.7563 1655.3025 1749.1834 1766.6326 2990.7491 3026.1052 3059.2870 3075.7466 3127.4236 3134.2558 3136.3313 3153.2039 3162.1046 3168.3169 3198.6597 3210.9806 3214.2785 3245.2021 3495.6674 7.2242 9.3411 5.4404 10.4988 9.2295 5.7292 5.8590 6.8662 8.2617 8.5184 6.7334 6.6003 6.2809 10.8479 5.2891 9.5661 1.4147 2.0433 6.0027 7.1874 12.4999 4.9105 5.5811 11.0261 12.3337 7.4903 17.4936 3.4921 5.9385 3.8028 5.5909 4.1239 3.7263 3.6784 5.5172 5.7454 5.9526 4.6855 4.5125 8.5042 17.4697 14.2630 11.4830 3.6474 3.9803 3.7084 5.7585 5.9693 5.0625 6.8033 6.4792 8.5709 1.9355 6.8552 10.0057 9.5323 5.1360 2.5885 2.2939 1.5814 4.0133 3.3035 1.6175 3.6032 1.8400 1.6429 3.1863 1.7226 1.6551 2.2292 2.6109 1.5305 2.9236 2.0537 2.2705 4.1859 1.7564 2.5171 5.8398 12.2952 4.5095 1.4532 12.3543 2.9619 5.5883 3.3150 2.1049 2.4291 1.8601 2.5796 1.7187 1.6338 9.8210 3.6048 5.3345 3.4341 3.1931 3.1225 2.2781 1.6959 5.6457 1.2362 1.4994 1.2580 2.2151 2.2020 1.0897 3.1675 1.0561 1.1206 1.7243 1.2545 1.2631 2.4860 5.1764 7.4916 5.6156 5.7597 11.2763 11.2140 1.0728 1.0611 1.0347 1.1034 1.0996 1.0914 1.0904 1.1056 1.0895 1.0907 1.0961 1.0912 1.0902 1.0938 1.0745 0.0012 0.0030 0.0038 0.0102 0.0138 0.0101 0.0111 0.0202 0.0263 0.0366 0.0325 0.0497 0.0641 0.1222 0.0770 0.1904 0.0340 0.0539 0.1823 0.2595 0.4726 0.2109 0.2722 0.5963 0.6983 0.4597 1.1979 0.2650 0.4743 0.3225 0.5227 0.3976 0.3733 0.3824 0.6111 0.6764 0.7954 0.6610 0.6972 1.3835 2.8850 2.5080 2.0562 0.7147 0.8515 0.8277 1.2904 1.3430 1.2138 1.6603 1.8089 2.5429 0.6093 2.1853 3.2797 3.3002 1.8649 0.9710 0.8779 0.6678 1.7316 1.4725 0.7868 1.8250 0.9660 0.8808 1.7691 0.9649 0.9532 1.3000 1.5543 0.9137 1.7670 1.2687 1.4439 2.6944 1.1555 1.6921 4.2766 9.3364 3.4795 1.1279 9.7295 2.3657 4.6966 2.8224 1.8183 2.1163 1.6392 2.3251 1.5704 1.5099 9.1641 3.3768 5.0930 3.3449 3.1615 3.1018 2.2938 1.7948 6.0344 1.3649 1.7106 1.4619 2.6395 2.7562 1.3749 4.0243 1.3665 1.4823 2.3040 1.6888 1.7357 3.4675 7.9429 11.6693 8.8421 9.2983 20.3276 20.6207 5.6538 5.7251 5.7058 6.1501 6.3365 6.3168 6.3194 6.4766 6.4187 6.4505 6.6074 6.6287 6.6360 6.7868 7.7357 0.5194 0.3085 2.8522 0.0770 0.1189 2.7609 0.5491 1.2342 0.4059 0.3233 0.2581 1.9722 0.7915 1.2915 0.9705 0.4262 3.3933 3.9501 2.3180 0.9980 0.4370 0.5896 12.9341 1.1975 0.6676 0.5715 0.1175 2.9288 6.6273 15.5958 0.3108 2.3868 5.8421 13.2602 0.9338 4.0531 14.9650 5.8481 0.9616 11.6685 3.4748 2.3055 0.3625 5.2365 9.4947 12.7913 13.3899 17.4597 4.6090 4.9136 20.9964 39.9100 35.6341 14.5993 6.8565 3.9474 3.1046 47.1223 21.4229 30.4434 9.1877 15.7723 28.7278 44.5521 3.2966 3.8729 74.5890 22.6386 26.9445 19.4887 46.8103 8.7263 4.0114 8.1754 47.0659 7.6833 3.7651 0.1947 66.3632 43.9436 32.0907 3.9230 10.9212 105.2609 392.7513 173.6117 93.6376 54.7181 22.3945 256.4247 11.0835 22.8131 220.7767 13.4686 287.3717 167.8682 5.1759 29.1072 183.0547 18.7028 7.2985 1.3374 3.7746 46.9050 105.9321 22.0084 19.4595 14.2024 12.5605 30.0719 15.4326 7.4509 0.1322 74.6486 11.2829 1.4519 9.6744 22.1149 457.8608 251.0822 33.4892 28.1065 2.6683 12.6075 4.0346 1.7708 16.3119 9.8749 2.9003 10.7921 6.7641 0.2676 0.1834 0.4510 5.6789 0.00 -0.09 0.02 -0.03 -0.05 -0.12 -0.01 -0.01 -0.12 -0.05 -0.11 -0.10 0.02 0.04 0.08 -0.01 0.08 -0.02 0.00 0.05 0.01 -0.00 -0.04 -0.07 -0.00 -0.07 0.09 -0.00 0.00 -0.09 -0.01 -0.04 -0.01 -0.03 -0.01 -0.09 -0.05 0.12 0.22 -0.01 -0.02 -0.03 -0.01 0.02 -0.06 -0.00 -0.05 -0.00 -0.00 -0.06 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 -0.03 0.00 -0.09 0.02 0.00 -0.09 0.02 -0.00 -0.03 -0.06 -0.02 -0.05 -0.09 0.00 0.03 0.01 -0.01 -0.05 0.03 0.01 0.00 -0.08 0.03 0.07 0.03 -0.01 -0.03 0.02 0.13 0.14 0.05 -0.06 0.07 0.12 0.13 0.20 0.15 0.04 0.19 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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 CONF41 gas Redundant internal coordinates found in file. 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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:3.494,-1.4455,-1.3046;4.6439,.9005,-.6711;2.8953,1.5724,.426;2.7585,1.1574,-1.7069;3.2212,-2.5652,1.1861;3.171,-.5952,2.1097;4.9112,-1.2258,.9727;-4.6801,-.3014,-.308;-2.6235,-3.8162,-.7532;-2.968,.395,1.0139;-2.7565,-1.6116,-.1701;-3.5983,1.6124,1.3312;-.0513,3.9666,.3772;-.7688,-.5513,.6996;-1.7035,.0897,1.6875;-1.3383,-1.4121,-.2419;1.4102,-.9224,-.2664;2.917,-.7237,-.274;.5969,-.2998,.6834;-.5377,-1.9964,-1.2234;.8322,-1.758,-1.2226;-3.5666,-.4747,.1525;3.3193,.7548,-.5524;3.575,-1.2822,1.0251;-3.3256,-2.8942,-.4018;-3.5585,2.573,.1988;-2.1324,2.8752,-.1811;-4.8043,-3.0734,-.1493;-1.5325,2.2875,-1.294;-1.3373,3.7044,.6171;-.1919,2.5493,-1.5602;.5029,3.3932,-.6978;-1.882,-.5738,2.5444;-1.3056,1.0298,2.0622;1.0159,.3784,1.4139;-.9711,-2.6488,-1.9645;1.4507,-2.2302,-1.9729;-4.5671,1.405,1.561;-4.0641,3.4739,.5567;-4.1095,2.1928,-.6681;-5.1266,-2.6136,.7857;-4.9914,-4.1455,-.13;-5.3815,-2.6056,-.9471;-2.1063,1.6294,-1.9383;-1.7674,4.1748,1.4984;.3115,2.1009,-2.4073;1.5507,3.6143,-.8707; 0.2108625 0.1096959 0.0836833 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= 1.76D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 9.88D-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= 818 818 818 818 818 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1801.98110829144 -1801.98110829102 0.000000000412 -1801.98110829 2 1.795760558617e+03 -1.152493439463e+04 4.281953608687e+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. 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0.27480 0.28101 0.28432 0.28665 0.28885 0.28990 0.29532 0.29693 0.30416 0.30510 0.30786 0.30954 0.31234 0.31675 0.31985 0.32113 0.32286 0.32627 0.32719 0.32991 0.33180 0.33562 0.33728 0.34274 0.34333 0.34483 0.34890 0.35417 0.35607 0.36158 0.36468 0.36618 0.36920 0.36986 0.37148 0.37718 0.37990 0.38366 0.38621 0.38700 0.39074 0.39394 0.39814 0.40075 0.40320 0.41002 0.41356 0.42054 0.42080 0.42513 0.42885 0.43102 0.43653 0.44002 0.44565 0.45419 0.45700 0.45927 0.46480 0.46998 0.47756 0.47983 0.48225 0.49134 0.49436 0.50988 0.51190 0.51593 0.51746 0.52257 0.52783 0.53530 0.53889 0.54231 0.54876 0.55260 0.56051 0.56206 0.56457 0.56871 0.57472 0.58176 0.58596 0.58767 0.59828 0.60873 0.61544 0.62078 0.62679 0.63300 0.63683 0.64174 0.64691 0.65009 0.65464 0.65889 0.66301 0.66476 0.66597 0.67311 0.67380 0.67962 0.68339 0.68822 0.69399 0.69980 0.70154 0.70636 0.70849 0.71432 0.71914 0.71992 0.72466 0.73553 0.73678 0.74073 0.74134 0.74469 0.74835 0.75134 0.75801 0.76716 0.77479 0.77929 0.78567 0.78988 0.79313 0.79567 0.80352 0.81058 0.81142 0.81618 0.82737 0.83260 0.84050 0.84814 0.85294 0.85989 0.87374 0.87433 0.88349 0.88636 0.89697 0.90092 0.90617 0.91724 0.92452 0.92609 0.92753 0.93539 0.94640 0.95867 0.96446 0.96721 0.97640 0.99089 0.99151 0.99720 1.00274 1.00983 1.02702 1.03030 1.03695 1.04451 1.04617 1.04991 1.06295 1.07073 1.07868 1.08389 1.09154 1.09717 1.10834 1.10934 1.11649 1.12798 1.13270 1.14460 1.14779 1.16325 1.17466 1.18010 1.19083 1.20094 1.20705 1.22449 1.22741 1.23292 1.25225 1.25401 1.25585 1.26561 1.27272 1.28758 1.29861 1.30896 1.31668 1.33234 1.34296 1.34956 1.36505 1.37062 1.38230 1.38938 1.39814 1.40231 1.41158 1.41437 1.41706 1.42395 1.43015 1.43622 1.43918 1.44064 1.45021 1.45692 1.46013 1.46266 1.46445 1.47906 1.48177 1.48215 1.48597 1.48859 1.49656 1.50105 1.50514 1.51286 1.52004 1.52350 1.53023 1.53360 1.53905 1.54302 1.54530 1.55315 1.55660 1.55888 1.56639 1.56841 1.57285 1.57594 1.58625 1.59535 1.59843 1.60464 1.60787 1.61100 1.61530 1.62479 1.62913 1.63792 1.64484 1.64938 1.65457 1.66115 1.66901 1.67979 1.68231 1.69144 1.69864 1.70540 1.71659 1.72005 1.72811 1.74406 1.74477 1.75399 1.75843 1.76658 1.77252 1.77425 1.78050 1.78431 1.78999 1.80835 1.81092 1.81311 1.82423 1.82970 1.83491 1.84534 1.85158 1.85550 1.86681 1.87509 1.88624 1.89837 1.90743 1.92472 1.92792 1.93061 1.93517 1.94639 1.95594 1.96428 1.96563 1.97132 1.97651 1.98874 1.99680 2.00675 2.01378 2.01753 2.03168 2.04425 2.04560 2.05907 2.06722 2.07790 2.09407 2.09574 2.10230 2.10903 2.13014 2.13364 2.14406 2.15376 2.16106 2.16801 2.17570 2.17745 2.19196 2.20831 2.22063 2.22771 2.24382 2.25749 2.26998 2.28747 2.29566 2.31009 2.31971 2.33351 2.34135 2.35081 2.36550 2.37471 2.38059 2.40600 2.41599 2.42105 2.43748 2.44542 2.45489 2.46853 2.47291 2.50068 2.51730 2.52376 2.53811 2.54791 2.56200 2.57394 2.58562 2.59130 2.59803 2.60601 2.62704 2.64758 2.65831 2.66867 2.68372 2.69255 2.70259 2.71415 2.73013 2.74251 2.74515 2.76674 2.77207 2.77853 2.78629 2.79585 2.80552 2.81701 2.81806 2.82104 2.83369 2.83634 2.84540 2.86617 2.86823 2.87910 2.88495 2.89564 2.89766 2.90813 2.91186 2.91832 2.92022 2.92768 2.93243 2.93288 2.95070 2.95388 2.96800 2.97579 2.98370 2.99208 2.99796 3.00894 3.01156 3.01853 3.02239 3.03285 3.04724 3.05922 3.06842 3.07928 3.10650 3.14900 3.17472 3.18892 3.22085 3.23432 3.24394 3.24940 3.26990 3.29804 3.35116 3.35500 3.38905 3.39956 3.41222 3.42357 3.45555 3.49355 3.50202 3.50347 3.51152 3.52716 3.55024 3.57274 3.59947 3.62879 3.64284 3.64948 3.68629 3.68936 3.69350 3.70048 3.71678 3.72653 3.73227 3.73478 3.74248 3.74921 3.75215 3.75232 3.76326 3.76988 3.77250 3.78471 3.78836 3.79439 3.79858 3.82073 3.82166 3.83689 3.84314 3.85408 3.86323 3.89354 3.90057 3.90458 3.91915 3.94271 3.96632 3.97229 3.98831 4.01884 4.02536 4.03101 4.05322 4.06308 4.07886 4.08947 4.09906 4.10604 4.16130 4.16403 4.18641 4.19332 4.20302 4.20446 4.22016 4.24658 4.33962 4.35934 4.44140 4.50084 4.56312 4.67116 4.73602 4.76540 4.85462 4.85667 4.92543 4.93786 4.94789 4.95031 4.96176 5.06657 5.07590 5.13689 5.20735 5.22388 5.23196 5.33833 5.77736 5.82033 6.30635 6.31724 6.34352 6.35097 6.36544 6.38219 6.39043 6.39706 6.40741 6.42378 6.43259 6.44542 6.45208 6.46103 6.49000 6.50023 6.62479 6.75643 6.76963 6.77884 6.82362 23.46036 23.53035 23.59912 23.69878 23.70643 23.83249 23.85945 23.87586 23.88541 23.94334 23.96069 23.97308 23.97628 24.02788 24.05272 24.07028 24.09344 24.13141 24.16605 35.49469 35.52586 35.58121 35.65970 50.00979 50.03781 66.73141 66.75028 66.76981 66.77961 66.80214 66.80925 66.82948 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 -0.022913 -0.013397 0.006349 -0.016852 -0.027457 -0.031656 -0.034809 -0.273458 -0.253452 0.148504 0.067901 -0.155814 0.026659 0.597248 -0.805772 -0.225540 -0.271537 -0.438588 -0.421194 0.058699 -0.077641 -0.125928 0.364953 0.533223 0.324229 -0.374681 0.275980 -0.545848 -0.003688 -0.385629 0.230226 -0.659786 0.198958 0.193289 0.142557 0.155339 0.150095 0.261758 0.164383 0.185951 0.157447 0.173588 0.195340 0.128111 0.134201 0.133259 0.157395 -0.00000 -3.2211 0.7173 0.5246 3.3415 -184.6769 -200.3011 -176.8653 -4.4673 -7.9734 -3.3650 2.6042 -13.0200 10.4158 -4.4673 -7.9734 -3.3650 57.8246 -15.1238 3.9214 19.2500 6.3563 34.2942 29.1636 -15.6892 0.8035 1.7214 -9335.7041 -5439.5439 -1232.7617 57.1209 -107.4413 -177.1078 -83.7211 22.9602 -11.9597 -2186.5078 -1720.8597 -1025.8588 -4.7505 -76.7109 -0.6439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Pyrifluquinazon CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1801.9811083 RMSD=3.751e-09 Dipole=-1.2804375,-0.2191508,-0.2017476 Quadrupole=2.3231283,-9.7112021,7.3880738,2.5494454,5.969542,-3.4442365 PG=C01 [X(C19H15F7N4O2)] 0 3.4514591332 1.2286788056 1.3204285055 0 4.4914012401 -1.1391367188 0.5859867266 0 2.7039838223 -1.6927511036 -0.5146692426 0 2.6072536584 -1.3533644392 1.6337905676 0 3.2023477829 2.4527712363 -1.12321743 0 3.0567531951 0.5231546717 -2.119215905 0 4.8343537563 1.0344442163 -0.980088435 0 -4.7745751614 0.4775488062 0.378767375 0 -2.5620719336 3.880845179 0.9307476296 0 -3.1080211476 -0.241559956 -0.9885135186 0 -2.7971514757 1.7076973815 0.2672163396 0 -3.794080361 -1.4176460331 -1.3436250154 0 -0.3436962653 -3.9574725831 -0.5205787635 0 -0.8665590652 0.5962286214 -0.665060319 0 -1.8384189966 0.0341513688 -1.6650959335 0 -1.3883011033 1.4444996671 0.314657928 0 1.3363259714 0.8358635786 0.2881746464 0 2.8329646933 0.5720723748 0.2704829712 0 0.4869487007 0.2854644184 -0.6745125309 0 -0.5529915566 1.9560201001 1.3077195656 0 0.805123651 1.6588815298 1.281808887 0 -3.6593302514 0.6199606797 -0.0881427616 0 3.1732474545 -0.9318879973 0.4885684077 0 3.5014648094 1.150523571 -1.0145477929 0 -3.3072898844 3.0040006946 0.5534405179 0 -3.7846636064 -2.4213001911 -0.2485030599 0 -2.3693602269 -2.7990205436 0.1029046919 0 -4.7792435107 3.2564217768 0.3254135799 0 -1.73300727 -2.2804952546 1.2297466265 0 -1.6194061864 -3.631045703 -0.7351946808 0 -0.4024690289 -2.6098719013 1.4700599053 0 0.2460372351 -3.4497131337 0.5685367203 0 -1.9965691996 0.7367228944 -2.494388165 0 -1.4857575521 -0.9074426148 -2.0794758851 0 0.8684530719 -0.3819907622 -1.434839917 0 -0.9498892588 2.5980187156 2.0778458923 0 1.4512918083 2.0751028404 2.0417902023 0 -4.7552295253 -1.1600591881 -1.5540171063 0 -4.3327576507 -3.2853593923 -0.6338251643 0 -4.3096659093 -2.0508224362 0.6384640494 0 -5.1308884097 2.8467217062 -0.6222394983 0 -4.9195642704 4.3355386966 0.348416838 0 -5.3681607005 2.7840843467 1.1119030043 0 -2.2709601234 -1.6230450196 1.9049829281 0 -2.078537574 -4.0485994088 -1.6282801557 0 0.12871211 -2.2160478105 2.3273746604 0 1.2848943492 -3.7222447673 0.7205900624 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:3.4515,1.2287,1.3204;4.4914,-1.1391,.586;2.704,-1.6928,-.5147;2.6073,-1.3534,1.6338;3.2023,2.4528,-1.1232;3.0568,.5232,-2.1192;4.8344,1.0344,-.9801;-4.7746,.4775,.3788;-2.5621,3.8808,.9307;-3.108,-.2416,-.9885;-2.7972,1.7077,.2672;-3.7941,-1.4176,-1.3436;-.3437,-3.9575,-.5206;-.8666,.5962,-.6651;-1.8384,.0342,-1.6651;-1.3883,1.4445,.3147;1.3363,.8359,.2882;2.833,.5721,.2705;.4869,.2855,-.6745;-.553,1.956,1.3077;.8051,1.6589,1.2818;-3.6593,.62,-.0881;3.1732,-.9319,.4886;3.5015,1.1505,-1.0145;-3.3073,3.004,.5534;-3.7847,-2.4213,-.2485;-2.3694,-2.799,.1029;-4.7792,3.2564,.3254;-1.733,-2.2805,1.2297;-1.6194,-3.631,-.7352;-.4025,-2.6099,1.4701;.246,-3.4497,.5685;-1.9966,.7367,-2.4944;-1.4858,-.9074,-2.0795;.8685,-.382,-1.4348;-.9499,2.598,2.0778;1.4513,2.0751,2.0418;-4.7552,-1.1601,-1.554;-4.3328,-3.2854,-.6338;-4.3097,-2.0508,.6385;-5.1309,2.8467,-.6222;-4.9196,4.3355,.3484;-5.3682,2.7841,1.1119;-2.271,-1.623,1.905;-2.0785,-4.0486,-1.6283;.1287,-2.216,2.3274;1.2849,-3.7222,.7206; 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 CONF41 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 3645.3038057765 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 -0.0646867451 0.000000 2.688389 0.000000 3.530022 2.170897 0.000000 2.734561 2.166518 2.177250 0.000000 2.744424 4.181488 4.219485 4.737288 0.000000 3.533371 3.484186 2.758488 4.220004 2.176380 0.000000 2.691190 2.700863 3.491803 4.182579 2.166929 2.172301 0.000000 8.313757 9.408237 7.838193 7.708354 8.353967 8.220201 9.720501 0.000000 6.583950 8.664327 7.802919 7.390071 6.283845 7.221327 8.152325 4.096618 0.000000 7.107714 7.812549 6.009150 6.385684 6.862822 6.314089 8.044226 2.272438 4.579940 0.000000 6.354829 7.831289 6.514360 6.359656 6.203421 6.431672 7.762017 2.331505 2.284318 2.339466 0.000000 8.160763 8.511767 6.556500 7.060185 7.998670 7.162553 8.977460 2.742220 5.896153 1.407110 3.654648 0.000000 6.684959 5.704881 3.797019 4.486735 7.350430 5.847625 7.207120 6.333319 8.274465 4.654939 6.223682 4.362714 0.000000 4.794522 5.769259 4.243916 4.599239 4.495849 4.184768 5.726402 4.046758 4.026173 2.414677 2.414889 3.617530 4.585897 0.000000 6.190562 6.819868 4.993906 5.707176 5.617178 4.940451 6.782014 3.604857 4.696715 1.464811 2.730157 2.456760 4.413296 1.503501 0.000000 4.947871 6.428040 5.222731 5.052981 4.915095 5.150837 6.369140 3.522209 2.773641 2.738337 1.434009 4.090178 5.565081 1.397006 2.472067 0.000000 2.386135 3.734142 2.984785 2.866820 2.844021 2.975430 3.726141 6.122067 4.988218 4.747946 4.224473 5.836278 5.143212 2.412216 3.812744 2.791905 0.000000 1.384216 2.403787 2.400526 2.369992 2.369783 2.400653 2.404844 7.608898 6.363203 6.127184 5.743506 7.105072 5.588715 3.816058 5.085042 4.310704 1.519811 0.000000 3.695641 4.433282 2.975589 3.536908 3.503134 2.957627 4.422022 5.369351 4.979975 3.646938 3.700664 4.655696 4.326220 1.388757 2.540029 2.416275 1.396835 2.545378 0.000000 4.069989 5.962113 5.219437 4.587537 4.500977 5.179503 5.925104 4.568435 2.807751 4.078017 2.486074 5.377351 6.193212 2.416447 3.766103 1.394836 2.421517 3.802088 2.793112 0.000000 2.681354 4.679927 4.250464 3.527774 3.487276 4.233991 4.662703 5.774432 4.049490 4.907010 3.742749 6.124590 6.009311 2.777419 4.279289 2.406751 1.395293 2.513180 2.411370 1.390482 0.000000 7.274472 8.365602 6.783976 6.791844 7.177270 7.017151 8.550440 1.217398 3.588242 1.362654 1.432761 2.397130 5.668626 2.851836 2.479047 2.449426 5.014460 6.502369 4.200874 3.658255 4.784085 0.000000 2.331832 1.337898 1.343729 1.345186 3.748949 2.988521 2.963560 8.072574 7.500121 6.489427 6.531621 7.220564 4.747782 4.470574 5.539702 5.146376 2.557222 1.557322 3.170316 4.784964 3.598517 7.030288 0.000000 2.336819 2.963820 2.995007 3.752701 1.340570 1.345976 1.338378 8.419445 6.928586 6.754545 6.451816 7.741367 6.412558 4.416901 5.493984 5.075729 2.546355 1.559744 3.154562 4.741347 3.577980 7.239938 2.589116 0.000000 7.029988 8.830981 7.702970 7.425336 6.744659 7.334762 8.515705 2.926841 1.211019 3.598749 1.422170 4.835988 7.641892 3.638582 3.987417 2.484266 5.131701 6.610376 4.826443 3.041934 4.387689 2.493834 7.582400 7.228631 0.000000 8.255021 8.416268 6.534843 6.748342 8.563879 7.679477 9.314765 3.126774 6.527051 2.399318 4.276654 1.485497 3.778109 4.218333 3.438582 4.583024 6.092756 7.281664 5.074912 5.659193 6.328972 3.048064 7.153611 8.150608 5.504988 0.000000 7.182386 7.075212 5.229154 5.403723 7.754265 6.739241 8.231757 4.073950 6.733726 2.877050 4.529957 2.455702 2.415379 3.791556 3.381507 4.360594 5.194114 6.201333 4.275152 5.230792 5.598219 3.659229 5.861350 7.163392 5.895570 1.506401 0.000000 8.535002 10.263220 9.011034 8.804676 8.151698 8.651578 9.953028 2.779389 2.381635 4.093320 2.516073 5.059955 8.510585 4.833918 4.795165 3.844693 6.577285 8.071831 6.128558 4.529589 5.886594 2.894160 8.989476 8.648724 1.510748 5.792676 6.521152 0.000000 6.261088 6.360848 4.803678 4.456533 7.231734 6.482114 7.681304 4.193102 6.224055 3.311887 4.238461 3.408045 2.793936 3.551981 3.707939 3.851207 4.474266 5.468586 3.890830 4.398475 4.686524 3.722929 5.141928 6.648943 5.555327 2.532655 1.394126 6.383950 0.000000 7.318209 6.730312 4.743134 5.353931 7.772561 6.406197 7.967295 5.298731 7.751934 3.710628 5.558245 3.162046 1.334185 4.294362 3.787658 5.188137 5.453157 6.204933 4.447411 6.043678 6.158732 4.759309 5.634943 7.011759 6.966590 2.527586 1.398967 7.651580 2.387025 0.000000 5.441473 5.186002 3.798725 3.265586 6.734252 5.887697 6.834368 5.462453 6.861789 4.355858 5.081608 4.565222 2.404605 3.879845 4.345344 4.329520 4.036503 4.693803 3.711230 4.571256 4.440267 4.844271 4.069976 5.962764 6.386998 3.798455 2.402822 7.408088 1.391608 2.717881 0.000000 5.720789 4.833444 3.209634 3.332385 6.814773 5.559480 6.599891 6.376986 7.858356 4.895545 5.995888 4.910011 1.338573 4.373703 4.633723 5.166124 4.430971 4.791220 3.943952 5.514235 5.188359 5.678501 3.861916 5.853729 7.367278 4.239308 2.735054 8.383603 2.391837 2.283085 1.392350 0.000000 6.669022 7.423026 5.649498 6.527290 5.643905 5.071729 7.003089 4.004936 4.683679 2.111876 3.034828 3.032591 5.353820 2.154786 1.098337 2.960013 4.342888 5.567407 3.111823 4.245777 4.791610 2.927187 6.197523 5.708725 4.018432 4.267832 4.402997 4.695044 4.800234 4.723814 5.427495 5.651286 0.000000 6.363841 6.548649 4.540844 5.544361 5.846691 4.762624 6.702491 4.333299 5.757395 2.065269 3.750423 2.475912 3.610699 2.155227 1.087511 3.357530 4.075419 5.134455 2.699726 4.532391 4.809614 3.320058 5.319941 5.499244 5.054663 3.305933 3.020200 5.828234 3.591289 3.040225 4.083012 4.058845 1.770977 0.000000 4.105811 4.216961 2.435976 3.658345 3.685112 2.465018 4.235735 5.989303 5.961231 4.003908 4.549775 4.777041 3.884488 2.135355 2.748336 3.389653 2.161216 2.770861 1.081268 3.874072 3.398434 4.828905 3.051879 3.075386 5.731930 5.217056 4.323208 6.944999 4.179945 4.151543 3.875196 3.716428 3.253078 2.496791 0.000000 4.671257 6.767541 6.203437 5.335155 5.244900 6.162270 6.727049 4.691640 2.358095 4.703541 2.735586 5.993451 7.077694 3.396710 4.623042 2.152125 3.396306 4.656286 3.871419 1.078325 2.143764 3.993156 5.655643 5.610053 2.836542 6.216221 5.919740 4.262449 5.013227 6.867510 5.271736 6.346914 5.046314 5.464315 4.952352 0.000000 2.288551 4.657571 4.722441 3.641030 3.636771 4.722290 4.654012 6.639220 4.538966 5.944493 4.618806 7.153619 6.795563 3.858308 5.359915 3.382888 2.150372 2.702897 3.392796 2.137801 1.080900 5.724728 3.797318 3.794635 5.071699 7.271748 6.489510 6.569706 5.456227 7.049891 5.070729 5.843518 5.852856 5.874238 4.296972 2.457725 0.000000 9.017663 9.491061 7.550091 8.025313 8.749924 8.011225 9.854205 2.533336 6.032803 1.968941 3.921095 1.017066 5.324955 4.358503 3.153769 4.648858 6.669665 7.994359 5.508493 5.963077 6.848786 2.553087 8.190541 8.590857 4.886441 2.058420 3.335260 4.799806 4.258937 4.075492 5.494863 5.895797 3.477397 3.321049 5.678503 6.464843 7.868736 0.000000 9.208131 9.162969 7.215700 7.552380 9.483853 8.444882 10.139849 3.921737 7.545708 3.300076 5.300998 2.069382 4.046872 5.204059 4.278364 5.651638 7.069163 8.188109 5.998500 6.747465 7.383292 4.000350 7.945987 9.010941 6.482070 1.093379 2.152725 6.626793 3.352813 2.737161 4.508856 4.736882 5.009652 3.981181 6.010305 7.308290 8.327587 2.354174 0.000000 8.453122 8.848317 7.116826 7.022884 8.933993 8.276128 9.785279 2.583843 6.190654 2.713750 4.068414 2.143693 4.550562 4.534428 3.969958 4.566892 6.350818 7.617884 5.494511 5.533109 6.351131 2.843233 7.567594 8.602025 5.153952 1.095259 2.147419 5.337166 2.653589 3.409038 4.033643 4.766153 4.789111 4.082765 5.822070 5.913683 7.223657 2.408103 1.772945 0.000000 8.946995 10.485005 9.055584 9.088962 8.357571 8.641607 10.135011 2.596527 3.174901 3.709937 2.744966 4.526841 8.320132 4.821935 4.454038 4.104992 6.833540 8.330302 6.174372 5.047299 6.346070 2.721986 9.190781 8.806164 2.175425 5.450143 6.326632 1.090667 6.423691 7.369175 7.517319 8.365068 4.216751 5.431783 6.861268 4.983279 7.142657 4.130814 6.183815 5.123448 0.000000 8.981727 10.890123 9.757237 9.522016 8.466167 9.178514 10.382729 3.860833 2.470552 5.100873 3.378873 6.101545 9.511454 5.606820 5.661239 4.563887 7.168509 8.618089 6.832267 5.064517 6.388096 3.947695 9.657071 9.105807 2.101061 6.877440 7.580617 1.088445 7.396134 8.690899 8.360679 9.345696 5.438466 6.721201 7.676994 4.665643 6.968851 5.817891 7.706311 6.421971 1.789807 0.000000 8.958151 10.624463 9.372690 8.999894 8.863360 9.302210 10.560728 2.491975 3.018250 4.321401 2.912420 5.114869 8.564977 5.311189 5.266207 4.274268 7.030237 8.535774 6.611860 4.889774 6.277292 3.007265 9.335558 9.266098 2.146493 5.608404 6.417316 1.090180 6.235238 7.656293 7.340377 8.406824 5.344591 6.235810 7.443472 4.526454 6.918980 4.799904 6.399826 4.972010 1.751420 1.786382 0.000000 6.420289 6.906768 5.532598 4.893183 7.465881 7.013193 8.116118 3.606926 5.597025 3.313834 3.748733 3.593819 3.879078 3.674594 3.959653 3.566238 4.655407 5.791388 4.231107 4.014704 4.541110 3.306236 5.667744 7.038269 4.930537 2.750638 2.154086 5.709266 1.085163 3.380403 2.157370 3.384979 4.999826 4.123656 4.748742 4.426340 5.248826 4.283764 3.668766 2.437906 5.877487 6.703933 5.444669 0.000000 8.193010 7.518780 5.446344 6.313639 8.391106 6.892979 8.604972 5.637630 8.346168 3.995333 6.102808 3.153733 2.060335 4.896030 4.089971 5.867331 6.260357 7.005624 5.125963 6.855862 7.025629 5.163950 6.463450 7.651403 7.483910 2.731804 2.154768 8.029574 3.378446 1.087545 3.805109 3.253969 4.863761 3.228286 4.708099 7.693293 7.964223 3.938764 2.579338 3.755952 7.607524 9.070421 8.063237 4.290022 0.000000 4.890882 4.819256 3.870798 2.714489 6.568995 5.987389 6.606669 5.924083 6.809037 5.036880 5.310434 5.431573 3.371434 4.225415 4.987266 4.444318 3.864043 4.395156 3.923930 4.348628 4.070113 5.312903 3.781464 5.820456 6.496296 4.689540 3.395363 7.618648 2.162161 3.799667 1.082700 2.151559 6.040287 4.872298 4.250322 4.939725 4.499417 6.327179 5.460480 4.751728 7.873707 8.504390 7.529562 2.507687 4.886451 0.000000 5.437412 4.119739 2.767404 2.862545 6.723621 5.406237 6.173901 7.380534 8.523514 5.859514 6.808298 5.947112 2.061102 5.019760 5.436644 5.831467 4.578862 4.586968 4.317958 5.997102 5.431544 6.629793 3.377248 5.627411 8.146071 5.322783 3.819353 9.253741 3.383136 3.250014 2.155522 1.084720 6.402068 4.841487 3.997074 6.839746 5.948319 6.944187 5.795112 5.839478 9.279913 10.176527 9.313892 4.295757 4.115382 2.487397 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:3.494,-1.4455,-1.3046;4.6439,.9005,-.6711;2.8953,1.5724,.426;2.7585,1.1574,-1.7069;3.2212,-2.5652,1.1861;3.171,-.5952,2.1097;4.9112,-1.2258,.9727;-4.6801,-.3014,-.308;-2.6235,-3.8162,-.7532;-2.968,.395,1.0139;-2.7565,-1.6116,-.1701;-3.5983,1.6124,1.3312;-.0513,3.9666,.3772;-.7688,-.5513,.6996;-1.7035,.0897,1.6875;-1.3383,-1.4121,-.2419;1.4102,-.9224,-.2664;2.917,-.7237,-.274;.5969,-.2998,.6834;-.5377,-1.9964,-1.2234;.8322,-1.758,-1.2226;-3.5666,-.4747,.1525;3.3193,.7548,-.5524;3.575,-1.2822,1.0251;-3.3256,-2.8942,-.4018;-3.5585,2.573,.1988;-2.1324,2.8752,-.1811;-4.8043,-3.0734,-.1493;-1.5325,2.2875,-1.294;-1.3373,3.7044,.6171;-.1919,2.5493,-1.5602;.5029,3.3932,-.6978;-1.882,-.5738,2.5444;-1.3056,1.0298,2.0622;1.0159,.3784,1.4139;-.9711,-2.6488,-1.9645;1.4507,-2.2302,-1.9729;-4.5671,1.405,1.561;-4.0641,3.4739,.5567;-4.1095,2.1928,-.6681;-5.1266,-2.6136,.7857;-4.9914,-4.1455,-.13;-5.3815,-2.6056,-.9471;-2.1063,1.6294,-1.9383;-1.7674,4.1748,1.4984;.3115,2.1009,-2.4073;1.5507,3.6143,-.8707; 0.2108625 0.1096959 0.0836833 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= 1.76D-06 NBF= 794 NBsUse= 790 1.00D-06 EigRej= 9.88D-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= 818 818 818 818 818 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1801.98110829143 -1801.98110829 1 1.795760557831e+03 -1.152493438975e+04 4.281953604592e+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 4.7419 261.46 0.0043 0.000 115 120 0.14665 116 120 -0.20373 117 119 0.15762 117 120 0.53877 117 121 0.21340 117 122 0.19119 -1801.80684547 2 Singlet-A 4.8826 253.93 0.0014 0.000 113 123 0.14865 114 119 -0.30264 114 123 -0.10381 115 119 -0.21374 116 119 0.32590 117 119 0.24907 117 120 -0.10056 118 120 0.23089 118 121 -0.15254 118 122 -0.11740 3 Singlet-A 4.9267 251.66 0.0000 0.000 115 121 -0.10885 115 122 0.12629 116 121 0.15656 116 122 -0.17279 117 121 -0.42491 117 122 0.46322 4 Singlet-A 4.9741 249.26 0.0537 0.000 113 119 -0.27181 114 123 0.11372 115 119 0.11618 116 123 -0.11784 118 119 0.48867 118 120 0.21407 118 121 -0.12521 118 122 -0.10159 5 Singlet-A 5.1260 241.87 0.0876 0.000 113 119 0.21418 114 119 0.13921 114 123 -0.11259 117 119 0.19920 118 119 0.42441 118 120 -0.35891 118 121 0.15469 6 Singlet-A 5.2023 238.32 0.0227 0.000 113 119 -0.14918 114 119 0.21151 114 123 0.10136 117 119 0.58436 118 119 -0.10089 7 Singlet-A 5.2856 234.57 0.0170 0.000 111 122 -0.10279 114 119 0.18067 115 119 0.25725 115 120 0.12742 116 119 0.48006 116 120 0.28646 117 120 0.12406 8 Singlet-A 5.3196 233.07 0.0038 0.000 113 119 0.10230 114 120 0.10045 116 119 -0.23919 116 120 0.35153 118 119 0.11088 118 120 0.35761 118 121 0.30661 9 Singlet-A 5.3446 231.98 0.0034 0.000 114 119 -0.32293 115 119 0.41506 115 120 0.29737 116 119 -0.21508 117 119 0.10572 117 120 -0.13386 10 Singlet-A 5.4022 229.51 0.0022 0.000 115 119 0.34034 115 120 -0.14834 116 119 0.10698 116 120 -0.31111 117 120 -0.15813 118 120 0.23665 118 121 0.25540 118 122 0.21024 PT67081S 2024-08-23T10:34:25.000 -24.74883 -24.74691 -24.74621 -24.74460 -24.74288 -24.74274 -24.72682 -19.12416 -19.12388 -14.39971 -14.39208 -14.36988 -14.32345 -10.46841 -10.46632 -10.34562 -10.33581 -10.31073 -10.25330 -10.24525 -10.22903 -10.22531 -10.22023 -10.22021 -10.21820 -10.21378 -10.20942 -10.20614 -10.20562 -10.20471 -10.19536 -10.18628 -1.35997 -1.35345 -1.27421 -1.26714 -1.26600 -1.26321 -1.26154 -1.10481 -1.07586 -1.02390 -0.97959 -0.95901 -0.90474 -0.88035 -0.85601 -0.82815 -0.80293 -0.78826 -0.78464 -0.76062 -0.75297 -0.72942 -0.71275 -0.70436 -0.67020 -0.66324 -0.64955 -0.64895 -0.64189 -0.63604 -0.62955 -0.62280 -0.61868 -0.61751 -0.59404 -0.58960 -0.58037 -0.55443 -0.53835 -0.53428 -0.52140 -0.51654 -0.51255 -0.50822 -0.50644 -0.50541 -0.50332 -0.50170 -0.48926 -0.48794 -0.47834 -0.47459 -0.47309 -0.47108 -0.46741 -0.46586 -0.46166 -0.45876 -0.45750 -0.45567 -0.44865 -0.44507 -0.44355 -0.44147 -0.43392 -0.42895 -0.42508 -0.41749 -0.41719 -0.41254 -0.40744 -0.39776 -0.39560 -0.38414 -0.38389 -0.37615 -0.33074 -0.31434 -0.30738 -0.30103 -0.29335 -0.28462 -0.27743 -0.27472 -0.26898 -0.26619 -0.05898 -0.05077 -0.04290 -0.04013 -0.03298 -0.01319 -0.00528 0.00366 0.00450 0.00666 0.01294 0.01953 0.02277 0.02484 0.02654 0.03415 0.03751 0.04255 0.04581 0.04695 0.05401 0.05716 0.05835 0.06160 0.06354 0.07011 0.07194 0.07394 0.07600 0.08032 0.08357 0.08660 0.08727 0.09191 0.09473 0.09816 0.10101 0.10296 0.10694 0.10925 0.11349 0.11641 0.11941 0.12196 0.12254 0.12614 0.12913 0.13257 0.13548 0.13764 0.13960 0.14221 0.14690 0.14876 0.15238 0.15471 0.15512 0.15938 0.16169 0.16408 0.16450 0.16561 0.16709 0.17413 0.17506 0.17962 0.18056 0.18126 0.18548 0.18675 0.18848 0.18929 0.19177 0.19256 0.19578 0.19764 0.19965 0.20332 0.20614 0.20730 0.21313 0.21380 0.21595 0.21746 0.22146 0.22234 0.22421 0.22706 0.23280 0.23364 0.23421 0.23672 0.23952 0.24223 0.24478 0.24673 0.24860 0.24993 0.25284 0.25480 0.25828 0.25981 0.26167 0.26505 0.26842 0.26993 0.27226 0.27480 0.28101 0.28432 0.28665 0.28885 0.28990 0.29532 0.29693 0.30416 0.30510 0.30786 0.30954 0.31234 0.31675 0.31985 0.32113 0.32286 0.32627 0.32719 0.32991 0.33180 0.33562 0.33728 0.34274 0.34333 0.34483 0.34890 0.35417 0.35607 0.36158 0.36468 0.36618 0.36920 0.36986 0.37148 0.37718 0.37990 0.38366 0.38621 0.38700 0.39074 0.39394 0.39814 0.40075 0.40320 0.41002 0.41356 0.42054 0.42080 0.42513 0.42885 0.43102 0.43653 0.44002 0.44565 0.45419 0.45700 0.45927 0.46480 0.46998 0.47756 0.47983 0.48225 0.49134 0.49436 0.50988 0.51190 0.51593 0.51746 0.52257 0.52783 0.53530 0.53889 0.54231 0.54876 0.55260 0.56051 0.56206 0.56457 0.56871 0.57472 0.58176 0.58596 0.58767 0.59828 0.60873 0.61544 0.62078 0.62679 0.63300 0.63683 0.64174 0.64691 0.65009 0.65464 0.65889 0.66301 0.66476 0.66597 0.67311 0.67380 0.67962 0.68339 0.68822 0.69399 0.69980 0.70154 0.70636 0.70849 0.71432 0.71914 0.71992 0.72466 0.73553 0.73678 0.74073 0.74134 0.74469 0.74835 0.75134 0.75801 0.76716 0.77479 0.77929 0.78567 0.78988 0.79313 0.79567 0.80352 0.81058 0.81142 0.81618 0.82737 0.83260 0.84050 0.84814 0.85294 0.85989 0.87374 0.87433 0.88349 0.88636 0.89697 0.90092 0.90617 0.91724 0.92452 0.92609 0.92753 0.93539 0.94640 0.95867 0.96446 0.96721 0.97640 0.99089 0.99151 0.99720 1.00274 1.00983 1.02702 1.03030 1.03695 1.04451 1.04617 1.04991 1.06295 1.07073 1.07868 1.08389 1.09154 1.09717 1.10834 1.10934 1.11649 1.12798 1.13270 1.14460 1.14779 1.16325 1.17466 1.18010 1.19083 1.20094 1.20705 1.22449 1.22741 1.23292 1.25225 1.25401 1.25585 1.26561 1.27272 1.28758 1.29861 1.30896 1.31668 1.33234 1.34296 1.34956 1.36505 1.37062 1.38230 1.38938 1.39814 1.40231 1.41158 1.41437 1.41706 1.42395 1.43015 1.43622 1.43918 1.44064 1.45021 1.45692 1.46013 1.46266 1.46445 1.47906 1.48177 1.48215 1.48597 1.48859 1.49656 1.50105 1.50514 1.51286 1.52004 1.52350 1.53023 1.53360 1.53905 1.54302 1.54530 1.55315 1.55660 1.55888 1.56639 1.56841 1.57285 1.57594 1.58625 1.59535 1.59843 1.60464 1.60787 1.61100 1.61530 1.62479 1.62913 1.63792 1.64484 1.64938 1.65457 1.66115 1.66901 1.67979 1.68231 1.69144 1.69864 1.70540 1.71659 1.72005 1.72811 1.74406 1.74477 1.75399 1.75843 1.76658 1.77252 1.77425 1.78050 1.78431 1.78999 1.80835 1.81092 1.81311 1.82423 1.82970 1.83491 1.84534 1.85158 1.85550 1.86681 1.87509 1.88624 1.89837 1.90743 1.92472 1.92792 1.93061 1.93517 1.94639 1.95594 1.96428 1.96563 1.97132 1.97651 1.98874 1.99680 2.00675 2.01378 2.01753 2.03168 2.04425 2.04560 2.05907 2.06722 2.07790 2.09407 2.09574 2.10230 2.10903 2.13014 2.13364 2.14406 2.15376 2.16106 2.16801 2.17570 2.17745 2.19196 2.20831 2.22063 2.22771 2.24382 2.25749 2.26998 2.28747 2.29566 2.31009 2.31971 2.33351 2.34135 2.35081 2.36550 2.37471 2.38059 2.40600 2.41599 2.42105 2.43748 2.44542 2.45489 2.46853 2.47291 2.50068 2.51730 2.52376 2.53811 2.54791 2.56200 2.57394 2.58562 2.59130 2.59803 2.60601 2.62704 2.64758 2.65831 2.66867 2.68372 2.69255 2.70259 2.71415 2.73013 2.74251 2.74515 2.76674 2.77207 2.77853 2.78629 2.79585 2.80552 2.81701 2.81806 2.82104 2.83369 2.83634 2.84540 2.86617 2.86823 2.87910 2.88495 2.89564 2.89766 2.90813 2.91186 2.91832 2.92022 2.92768 2.93243 2.93288 2.95070 2.95388 2.96800 2.97579 2.98370 2.99208 2.99796 3.00894 3.01156 3.01853 3.02239 3.03285 3.04724 3.05922 3.06842 3.07928 3.10650 3.14900 3.17472 3.18892 3.22085 3.23432 3.24394 3.24940 3.26990 3.29804 3.35116 3.35500 3.38905 3.39956 3.41222 3.42357 3.45555 3.49355 3.50202 3.50347 3.51152 3.52716 3.55024 3.57274 3.59947 3.62879 3.64284 3.64948 3.68629 3.68936 3.69350 3.70048 3.71678 3.72653 3.73227 3.73478 3.74248 3.74921 3.75215 3.75232 3.76326 3.76988 3.77250 3.78471 3.78836 3.79439 3.79858 3.82073 3.82166 3.83689 3.84314 3.85408 3.86323 3.89354 3.90057 3.90458 3.91915 3.94271 3.96632 3.97229 3.98831 4.01884 4.02536 4.03101 4.05322 4.06308 4.07886 4.08947 4.09906 4.10604 4.16130 4.16403 4.18641 4.19332 4.20302 4.20446 4.22016 4.24658 4.33962 4.35934 4.44140 4.50084 4.56312 4.67116 4.73602 4.76540 4.85462 4.85667 4.92543 4.93786 4.94789 4.95031 4.96176 5.06657 5.07590 5.13689 5.20735 5.22388 5.23196 5.33833 5.77736 5.82033 6.30635 6.31724 6.34352 6.35097 6.36544 6.38219 6.39043 6.39706 6.40741 6.42378 6.43259 6.44542 6.45208 6.46103 6.49000 6.50023 6.62479 6.75643 6.76963 6.77884 6.82362 23.46036 23.53035 23.59912 23.69878 23.70643 23.83249 23.85945 23.87586 23.88541 23.94334 23.96069 23.97308 23.97628 24.02788 24.05272 24.07028 24.09344 24.13141 24.16605 35.49469 35.52586 35.58121 35.65970 50.00979 50.03781 66.73141 66.75028 66.76981 66.77961 66.80214 66.80925 66.82948 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 -0.022913 -0.013397 0.006349 -0.016852 -0.027456 -0.031656 -0.034809 -0.273458 -0.253452 0.148504 0.067902 -0.155814 0.026659 0.597248 -0.805772 -0.225540 -0.271537 -0.438588 -0.421195 0.058699 -0.077641 -0.125928 0.364953 0.533223 0.324229 -0.374681 0.275980 -0.545848 -0.003688 -0.385629 0.230226 -0.659786 0.198958 0.193289 0.142557 0.155339 0.150095 0.261758 0.164383 0.185951 0.157447 0.173588 0.195340 0.128111 0.134201 0.133259 0.157395 -0.00000 -3.2211 0.7173 0.5246 3.3415 -184.6768 -200.3011 -176.8653 -4.4673 -7.9734 -3.3651 2.6042 -13.0200 10.4158 -4.4673 -7.9734 -3.3651 57.8246 -15.1238 3.9214 19.2500 6.3563 34.2942 29.1636 -15.6892 0.8035 1.7215 -9335.7037 -5439.5440 -1232.7617 57.1208 -107.4412 -177.1079 -83.7212 22.9602 -11.9597 -2186.5078 -1720.8597 -1025.8588 -4.7505 -76.7108 -0.6440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum PyrifluquinazonCONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1801.9811083 RMSD=6.333e-09 PG=C01 [X(C19H15F7N4O2)] 0 3.4514591332 1.2286788056 1.3204285055 0 4.4914012401 -1.1391367188 0.5859867266 0 2.7039838223 -1.6927511036 -0.5146692426 0 2.6072536584 -1.3533644392 1.6337905676 0 3.2023477829 2.4527712363 -1.12321743 0 3.0567531951 0.5231546717 -2.119215905 0 4.8343537563 1.0344442163 -0.980088435 0 -4.7745751614 0.4775488062 0.378767375 0 -2.5620719336 3.880845179 0.9307476296 0 -3.1080211476 -0.241559956 -0.9885135186 0 -2.7971514757 1.7076973815 0.2672163396 0 -3.794080361 -1.4176460331 -1.3436250154 0 -0.3436962653 -3.9574725831 -0.5205787635 0 -0.8665590652 0.5962286214 -0.665060319 0 -1.8384189966 0.0341513688 -1.6650959335 0 -1.3883011033 1.4444996671 0.314657928 0 1.3363259714 0.8358635786 0.2881746464 0 2.8329646933 0.5720723748 0.2704829712 0 0.4869487007 0.2854644184 -0.6745125309 0 -0.5529915566 1.9560201001 1.3077195656 0 0.805123651 1.6588815298 1.281808887 0 -3.6593302514 0.6199606797 -0.0881427616 0 3.1732474545 -0.9318879973 0.4885684077 0 3.5014648094 1.150523571 -1.0145477929 0 -3.3072898844 3.0040006946 0.5534405179 0 -3.7846636064 -2.4213001911 -0.2485030599 0 -2.3693602269 -2.7990205436 0.1029046919 0 -4.7792435107 3.2564217768 0.3254135799 0 -1.73300727 -2.2804952546 1.2297466265 0 -1.6194061864 -3.631045703 -0.7351946808 0 -0.4024690289 -2.6098719013 1.4700599053 0 0.2460372351 -3.4497131337 0.5685367203 0 -1.9965691996 0.7367228944 -2.494388165 0 -1.4857575521 -0.9074426148 -2.0794758851 0 0.8684530719 -0.3819907622 -1.434839917 0 -0.9498892588 2.5980187156 2.0778458923 0 1.4512918083 2.0751028404 2.0417902023 0 -4.7552295253 -1.1600591881 -1.5540171063 0 -4.3327576507 -3.2853593923 -0.6338251643 0 -4.3096659093 -2.0508224362 0.6384640494 0 -5.1308884097 2.8467217062 -0.6222394983 0 -4.9195642704 4.3355386966 0.348416838 0 -5.3681607005 2.7840843467 1.1119030043 0 -2.2709601234 -1.6230450196 1.9049829281 0 -2.078537574 -4.0485994088 -1.6282801557 0 0.12871211 -2.2160478105 2.3273746604 0 1.2848943492 -3.7222447673 0.7205900624 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:3.4515,1.2287,1.3204;4.4914,-1.1391,.586;2.704,-1.6928,-.5147;2.6073,-1.3534,1.6338;3.2023,2.4528,-1.1232;3.0568,.5232,-2.1192;4.8344,1.0344,-.9801;-4.7746,.4775,.3788;-2.5621,3.8808,.9307;-3.108,-.2416,-.9885;-2.7972,1.7077,.2672;-3.7941,-1.4176,-1.3436;-.3437,-3.9575,-.5206;-.8666,.5962,-.6651;-1.8384,.0342,-1.6651;-1.3883,1.4445,.3147;1.3363,.8359,.2882;2.833,.5721,.2705;.4869,.2855,-.6745;-.553,1.956,1.3077;.8051,1.6589,1.2818;-3.6593,.62,-.0881;3.1732,-.9319,.4886;3.5015,1.1505,-1.0145;-3.3073,3.004,.5534;-3.7847,-2.4213,-.2485;-2.3694,-2.799,.1029;-4.7792,3.2564,.3254;-1.733,-2.2805,1.2297;-1.6194,-3.631,-.7352;-.4025,-2.6099,1.4701;.246,-3.4497,.5685;-1.9966,.7367,-2.4944;-1.4858,-.9074,-2.0795;.8685,-.382,-1.4348;-.9499,2.598,2.0778;1.4513,2.0751,2.0418;-4.7552,-1.1601,-1.554;-4.3328,-3.2854,-.6338;-4.3097,-2.0508,.6385;-5.1309,2.8467,-.6222;-4.9196,4.3355,.3484;-5.3682,2.7841,1.1119;-2.271,-1.623,1.905;-2.0785,-4.0486,-1.6283;.1287,-2.216,2.3274;1.2849,-3.7222,.7206; 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 CONF41 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 3645.3038057765 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 -0.0646867451 0.000000 2.688389 0.000000 3.530022 2.170897 0.000000 2.734561 2.166518 2.177250 0.000000 2.744424 4.181488 4.219485 4.737288 0.000000 3.533371 3.484186 2.758488 4.220004 2.176380 0.000000 2.691190 2.700863 3.491803 4.182579 2.166929 2.172301 0.000000 8.313757 9.408237 7.838193 7.708354 8.353967 8.220201 9.720501 0.000000 6.583950 8.664327 7.802919 7.390071 6.283845 7.221327 8.152325 4.096618 0.000000 7.107714 7.812549 6.009150 6.385684 6.862822 6.314089 8.044226 2.272438 4.579940 0.000000 6.354829 7.831289 6.514360 6.359656 6.203421 6.431672 7.762017 2.331505 2.284318 2.339466 0.000000 8.160763 8.511767 6.556500 7.060185 7.998670 7.162553 8.977460 2.742220 5.896153 1.407110 3.654648 0.000000 6.684959 5.704881 3.797019 4.486735 7.350430 5.847625 7.207120 6.333319 8.274465 4.654939 6.223682 4.362714 0.000000 4.794522 5.769259 4.243916 4.599239 4.495849 4.184768 5.726402 4.046758 4.026173 2.414677 2.414889 3.617530 4.585897 0.000000 6.190562 6.819868 4.993906 5.707176 5.617178 4.940451 6.782014 3.604857 4.696715 1.464811 2.730157 2.456760 4.413296 1.503501 0.000000 4.947871 6.428040 5.222731 5.052981 4.915095 5.150837 6.369140 3.522209 2.773641 2.738337 1.434009 4.090178 5.565081 1.397006 2.472067 0.000000 2.386135 3.734142 2.984785 2.866820 2.844021 2.975430 3.726141 6.122067 4.988218 4.747946 4.224473 5.836278 5.143212 2.412216 3.812744 2.791905 0.000000 1.384216 2.403787 2.400526 2.369992 2.369783 2.400653 2.404844 7.608898 6.363203 6.127184 5.743506 7.105072 5.588715 3.816058 5.085042 4.310704 1.519811 0.000000 3.695641 4.433282 2.975589 3.536908 3.503134 2.957627 4.422022 5.369351 4.979975 3.646938 3.700664 4.655696 4.326220 1.388757 2.540029 2.416275 1.396835 2.545378 0.000000 4.069989 5.962113 5.219437 4.587537 4.500977 5.179503 5.925104 4.568435 2.807751 4.078017 2.486074 5.377351 6.193212 2.416447 3.766103 1.394836 2.421517 3.802088 2.793112 0.000000 2.681354 4.679927 4.250464 3.527774 3.487276 4.233991 4.662703 5.774432 4.049490 4.907010 3.742749 6.124590 6.009311 2.777419 4.279289 2.406751 1.395293 2.513180 2.411370 1.390482 0.000000 7.274472 8.365602 6.783976 6.791844 7.177270 7.017151 8.550440 1.217398 3.588242 1.362654 1.432761 2.397130 5.668626 2.851836 2.479047 2.449426 5.014460 6.502369 4.200874 3.658255 4.784085 0.000000 2.331832 1.337898 1.343729 1.345186 3.748949 2.988521 2.963560 8.072574 7.500121 6.489427 6.531621 7.220564 4.747782 4.470574 5.539702 5.146376 2.557222 1.557322 3.170316 4.784964 3.598517 7.030288 0.000000 2.336819 2.963820 2.995007 3.752701 1.340570 1.345976 1.338378 8.419445 6.928586 6.754545 6.451816 7.741367 6.412558 4.416901 5.493984 5.075729 2.546355 1.559744 3.154562 4.741347 3.577980 7.239938 2.589116 0.000000 7.029988 8.830981 7.702970 7.425336 6.744659 7.334762 8.515705 2.926841 1.211019 3.598749 1.422170 4.835988 7.641892 3.638582 3.987417 2.484266 5.131701 6.610376 4.826443 3.041934 4.387689 2.493834 7.582400 7.228631 0.000000 8.255021 8.416268 6.534843 6.748342 8.563879 7.679477 9.314765 3.126774 6.527051 2.399318 4.276654 1.485497 3.778109 4.218333 3.438582 4.583024 6.092756 7.281664 5.074912 5.659193 6.328972 3.048064 7.153611 8.150608 5.504988 0.000000 7.182386 7.075212 5.229154 5.403723 7.754265 6.739241 8.231757 4.073950 6.733726 2.877050 4.529957 2.455702 2.415379 3.791556 3.381507 4.360594 5.194114 6.201333 4.275152 5.230792 5.598219 3.659229 5.861350 7.163392 5.895570 1.506401 0.000000 8.535002 10.263220 9.011034 8.804676 8.151698 8.651578 9.953028 2.779389 2.381635 4.093320 2.516073 5.059955 8.510585 4.833918 4.795165 3.844693 6.577285 8.071831 6.128558 4.529589 5.886594 2.894160 8.989476 8.648724 1.510748 5.792676 6.521152 0.000000 6.261088 6.360848 4.803678 4.456533 7.231734 6.482114 7.681304 4.193102 6.224055 3.311887 4.238461 3.408045 2.793936 3.551981 3.707939 3.851207 4.474266 5.468586 3.890830 4.398475 4.686524 3.722929 5.141928 6.648943 5.555327 2.532655 1.394126 6.383950 0.000000 7.318209 6.730312 4.743134 5.353931 7.772561 6.406197 7.967295 5.298731 7.751934 3.710628 5.558245 3.162046 1.334185 4.294362 3.787658 5.188137 5.453157 6.204933 4.447411 6.043678 6.158732 4.759309 5.634943 7.011759 6.966590 2.527586 1.398967 7.651580 2.387025 0.000000 5.441473 5.186002 3.798725 3.265586 6.734252 5.887697 6.834368 5.462453 6.861789 4.355858 5.081608 4.565222 2.404605 3.879845 4.345344 4.329520 4.036503 4.693803 3.711230 4.571256 4.440267 4.844271 4.069976 5.962764 6.386998 3.798455 2.402822 7.408088 1.391608 2.717881 0.000000 5.720789 4.833444 3.209634 3.332385 6.814773 5.559480 6.599891 6.376986 7.858356 4.895545 5.995888 4.910011 1.338573 4.373703 4.633723 5.166124 4.430971 4.791220 3.943952 5.514235 5.188359 5.678501 3.861916 5.853729 7.367278 4.239308 2.735054 8.383603 2.391837 2.283085 1.392350 0.000000 6.669022 7.423026 5.649498 6.527290 5.643905 5.071729 7.003089 4.004936 4.683679 2.111876 3.034828 3.032591 5.353820 2.154786 1.098337 2.960013 4.342888 5.567407 3.111823 4.245777 4.791610 2.927187 6.197523 5.708725 4.018432 4.267832 4.402997 4.695044 4.800234 4.723814 5.427495 5.651286 0.000000 6.363841 6.548649 4.540844 5.544361 5.846691 4.762624 6.702491 4.333299 5.757395 2.065269 3.750423 2.475912 3.610699 2.155227 1.087511 3.357530 4.075419 5.134455 2.699726 4.532391 4.809614 3.320058 5.319941 5.499244 5.054663 3.305933 3.020200 5.828234 3.591289 3.040225 4.083012 4.058845 1.770977 0.000000 4.105811 4.216961 2.435976 3.658345 3.685112 2.465018 4.235735 5.989303 5.961231 4.003908 4.549775 4.777041 3.884488 2.135355 2.748336 3.389653 2.161216 2.770861 1.081268 3.874072 3.398434 4.828905 3.051879 3.075386 5.731930 5.217056 4.323208 6.944999 4.179945 4.151543 3.875196 3.716428 3.253078 2.496791 0.000000 4.671257 6.767541 6.203437 5.335155 5.244900 6.162270 6.727049 4.691640 2.358095 4.703541 2.735586 5.993451 7.077694 3.396710 4.623042 2.152125 3.396306 4.656286 3.871419 1.078325 2.143764 3.993156 5.655643 5.610053 2.836542 6.216221 5.919740 4.262449 5.013227 6.867510 5.271736 6.346914 5.046314 5.464315 4.952352 0.000000 2.288551 4.657571 4.722441 3.641030 3.636771 4.722290 4.654012 6.639220 4.538966 5.944493 4.618806 7.153619 6.795563 3.858308 5.359915 3.382888 2.150372 2.702897 3.392796 2.137801 1.080900 5.724728 3.797318 3.794635 5.071699 7.271748 6.489510 6.569706 5.456227 7.049891 5.070729 5.843518 5.852856 5.874238 4.296972 2.457725 0.000000 9.017663 9.491061 7.550091 8.025313 8.749924 8.011225 9.854205 2.533336 6.032803 1.968941 3.921095 1.017066 5.324955 4.358503 3.153769 4.648858 6.669665 7.994359 5.508493 5.963077 6.848786 2.553087 8.190541 8.590857 4.886441 2.058420 3.335260 4.799806 4.258937 4.075492 5.494863 5.895797 3.477397 3.321049 5.678503 6.464843 7.868736 0.000000 9.208131 9.162969 7.215700 7.552380 9.483853 8.444882 10.139849 3.921737 7.545708 3.300076 5.300998 2.069382 4.046872 5.204059 4.278364 5.651638 7.069163 8.188109 5.998500 6.747465 7.383292 4.000350 7.945987 9.010941 6.482070 1.093379 2.152725 6.626793 3.352813 2.737161 4.508856 4.736882 5.009652 3.981181 6.010305 7.308290 8.327587 2.354174 0.000000 8.453122 8.848317 7.116826 7.022884 8.933993 8.276128 9.785279 2.583843 6.190654 2.713750 4.068414 2.143693 4.550562 4.534428 3.969958 4.566892 6.350818 7.617884 5.494511 5.533109 6.351131 2.843233 7.567594 8.602025 5.153952 1.095259 2.147419 5.337166 2.653589 3.409038 4.033643 4.766153 4.789111 4.082765 5.822070 5.913683 7.223657 2.408103 1.772945 0.000000 8.946995 10.485005 9.055584 9.088962 8.357571 8.641607 10.135011 2.596527 3.174901 3.709937 2.744966 4.526841 8.320132 4.821935 4.454038 4.104992 6.833540 8.330302 6.174372 5.047299 6.346070 2.721986 9.190781 8.806164 2.175425 5.450143 6.326632 1.090667 6.423691 7.369175 7.517319 8.365068 4.216751 5.431783 6.861268 4.983279 7.142657 4.130814 6.183815 5.123448 0.000000 8.981727 10.890123 9.757237 9.522016 8.466167 9.178514 10.382729 3.860833 2.470552 5.100873 3.378873 6.101545 9.511454 5.606820 5.661239 4.563887 7.168509 8.618089 6.832267 5.064517 6.388096 3.947695 9.657071 9.105807 2.101061 6.877440 7.580617 1.088445 7.396134 8.690899 8.360679 9.345696 5.438466 6.721201 7.676994 4.665643 6.968851 5.817891 7.706311 6.421971 1.789807 0.000000 8.958151 10.624463 9.372690 8.999894 8.863360 9.302210 10.560728 2.491975 3.018250 4.321401 2.912420 5.114869 8.564977 5.311189 5.266207 4.274268 7.030237 8.535774 6.611860 4.889774 6.277292 3.007265 9.335558 9.266098 2.146493 5.608404 6.417316 1.090180 6.235238 7.656293 7.340377 8.406824 5.344591 6.235810 7.443472 4.526454 6.918980 4.799904 6.399826 4.972010 1.751420 1.786382 0.000000 6.420289 6.906768 5.532598 4.893183 7.465881 7.013193 8.116118 3.606926 5.597025 3.313834 3.748733 3.593819 3.879078 3.674594 3.959653 3.566238 4.655407 5.791388 4.231107 4.014704 4.541110 3.306236 5.667744 7.038269 4.930537 2.750638 2.154086 5.709266 1.085163 3.380403 2.157370 3.384979 4.999826 4.123656 4.748742 4.426340 5.248826 4.283764 3.668766 2.437906 5.877487 6.703933 5.444669 0.000000 8.193010 7.518780 5.446344 6.313639 8.391106 6.892979 8.604972 5.637630 8.346168 3.995333 6.102808 3.153733 2.060335 4.896030 4.089971 5.867331 6.260357 7.005624 5.125963 6.855862 7.025629 5.163950 6.463450 7.651403 7.483910 2.731804 2.154768 8.029574 3.378446 1.087545 3.805109 3.253969 4.863761 3.228286 4.708099 7.693293 7.964223 3.938764 2.579338 3.755952 7.607524 9.070421 8.063237 4.290022 0.000000 4.890882 4.819256 3.870798 2.714489 6.568995 5.987389 6.606669 5.924083 6.809037 5.036880 5.310434 5.431573 3.371434 4.225415 4.987266 4.444318 3.864043 4.395156 3.923930 4.348628 4.070113 5.312903 3.781464 5.820456 6.496296 4.689540 3.395363 7.618648 2.162161 3.799667 1.082700 2.151559 6.040287 4.872298 4.250322 4.939725 4.499417 6.327179 5.460480 4.751728 7.873707 8.504390 7.529562 2.507687 4.886451 0.000000 5.437412 4.119739 2.767404 2.862545 6.723621 5.406237 6.173901 7.380534 8.523514 5.859514 6.808298 5.947112 2.061102 5.019760 5.436644 5.831467 4.578862 4.586968 4.317958 5.997102 5.431544 6.629793 3.377248 5.627411 8.146071 5.322783 3.819353 9.253741 3.383136 3.250014 2.155522 1.084720 6.402068 4.841487 3.997074 6.839746 5.948319 6.944187 5.795112 5.839478 9.279913 10.176527 9.313892 4.295757 4.115382 2.487397 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:3.494,-1.4455,-1.3046;4.6439,.9005,-.6711;2.8953,1.5724,.426;2.7585,1.1574,-1.7069;3.2212,-2.5652,1.1861;3.171,-.5952,2.1097;4.9112,-1.2258,.9727;-4.6801,-.3014,-.308;-2.6235,-3.8162,-.7532;-2.968,.395,1.0139;-2.7565,-1.6116,-.1701;-3.5983,1.6124,1.3312;-.0513,3.9666,.3772;-.7688,-.5513,.6996;-1.7035,.0897,1.6875;-1.3383,-1.4121,-.2419;1.4102,-.9224,-.2664;2.917,-.7237,-.274;.5969,-.2998,.6834;-.5377,-1.9964,-1.2234;.8322,-1.758,-1.2226;-3.5666,-.4747,.1525;3.3193,.7548,-.5524;3.575,-1.2822,1.0251;-3.3256,-2.8942,-.4018;-3.5585,2.573,.1988;-2.1324,2.8752,-.1811;-4.8043,-3.0734,-.1493;-1.5325,2.2875,-1.294;-1.3373,3.7044,.6171;-.1919,2.5493,-1.5602;.5029,3.3932,-.6978;-1.882,-.5738,2.5444;-1.3056,1.0298,2.0622;1.0159,.3784,1.4139;-.9711,-2.6488,-1.9645;1.4507,-2.2302,-1.9729;-4.5671,1.405,1.561;-4.0641,3.4739,.5567;-4.1095,2.1928,-.6681;-5.1266,-2.6136,.7857;-4.9914,-4.1455,-.13;-5.3815,-2.6056,-.9471;-2.1063,1.6294,-1.9383;-1.7674,4.1748,1.4984;.3115,2.1009,-2.4073;1.5507,3.6143,-.8707; 0.2108625 0.1096959 0.0836833 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= 1.20D-06 NBF= 1383 NBsUse= 1377 1.00D-06 EigRej= 9.50D-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= 1543 1543 1543 1543 1543 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1801.98522976518 -1802.10109472183 -0.115864956650 -1802.10064740919 0.000447312642 -1802.10220116006 -0.001553750869 -1802.10226792239 -0.000066762329 -1802.10228106860 -0.000013146210 -1802.10228416414 -0.000003095543 -1802.10228430603 -0.000000141890 -1802.10228436261 -0.000000056581 -1802.10228436445 -0.000000001839 -1802.10228436442 0.000000000034 -1802.10228436406 0.000000000364 -1802.10228436 12 1.795155421876e+03 -1.152529473611e+04 4.282797910840e+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. PT71064.800S 2024-08-23T13:02:57.000 -24.74528 -24.74346 -24.74292 -24.74136 -24.73982 -24.73958 -24.72378 -19.12206 -19.12175 -14.39752 -14.38958 -14.36850 -14.32230 -10.46156 -10.45962 -10.33929 -10.33144 -10.30722 -10.25001 -10.24237 -10.22530 -10.22285 -10.21818 -10.21718 -10.21618 -10.21045 -10.20626 -10.20394 -10.20266 -10.20251 -10.19322 -10.18409 -1.35259 -1.34609 -1.26808 -1.26126 -1.26004 -1.25738 -1.25564 -1.10010 -1.07119 -1.02005 -0.97582 -0.95595 -0.90073 -0.87727 -0.85130 -0.82555 -0.79978 -0.78483 -0.78204 -0.75801 -0.74829 -0.72637 -0.71007 -0.69993 -0.66680 -0.65941 -0.64724 -0.64393 -0.63733 -0.63205 -0.62493 -0.61969 -0.61538 -0.61307 -0.59036 -0.58608 -0.57753 -0.55072 -0.53649 -0.53168 -0.51907 -0.51395 -0.50953 -0.50586 -0.50326 -0.50280 -0.50055 -0.49868 -0.48675 -0.48497 -0.47572 -0.47234 -0.47065 -0.46904 -0.46507 -0.46344 -0.45921 -0.45619 -0.45501 -0.45305 -0.44645 -0.44268 -0.44143 -0.43943 -0.43169 -0.42692 -0.42328 -0.41566 -0.41540 -0.41076 -0.40576 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1.18170 1.18825 1.19369 1.19430 1.19645 1.20113 1.20774 1.20945 1.21380 1.21751 1.21857 1.22631 1.22657 1.23320 1.23670 1.23789 1.24032 1.24303 1.24873 1.25182 1.25446 1.25761 1.26144 1.26568 1.26685 1.26985 1.27856 1.27924 1.28883 1.28946 1.29180 1.29513 1.29718 1.30375 1.30834 1.31152 1.31499 1.31902 1.32396 1.32553 1.32884 1.33221 1.33635 1.33951 1.34094 1.34416 1.34849 1.35352 1.35505 1.35613 1.35878 1.36517 1.36785 1.37207 1.37825 1.37973 1.38168 1.38907 1.39204 1.39506 1.39708 1.40385 1.40904 1.41137 1.41427 1.41662 1.42004 1.42498 1.43167 1.43311 1.43585 1.43902 1.44017 1.44659 1.45220 1.45884 1.46047 1.46715 1.46787 1.47022 1.47113 1.47364 1.47612 1.48620 1.48816 1.49066 1.49621 1.50002 1.50123 1.50599 1.51101 1.51781 1.52185 1.52537 1.52760 1.53313 1.54227 1.54914 1.55154 1.55492 1.56199 1.56386 1.57166 1.57590 1.58013 1.58714 1.58804 1.59145 1.59352 1.59581 1.60284 1.61080 1.61334 1.61795 1.62012 1.62366 1.62773 1.63188 1.64094 1.64603 1.64932 1.65527 1.65911 1.66862 1.67839 1.68282 1.68732 1.69343 1.69640 1.69918 1.70132 1.70617 1.71093 1.72069 1.72658 1.72858 1.72956 1.73304 1.73858 1.74007 1.75277 1.76009 1.76290 1.76562 1.76809 1.77858 1.78760 1.79897 1.80109 1.80323 1.81103 1.82300 1.82587 1.83057 1.83896 1.84700 1.84786 1.85437 1.86046 1.86841 1.87922 1.88086 1.88461 1.89400 1.90069 1.90854 1.91457 1.91747 1.92333 1.93024 1.93397 1.93776 1.94393 1.95122 1.95525 1.96009 1.96591 1.97387 1.98315 1.98725 1.99189 1.99948 2.01026 2.01216 2.01858 2.02828 2.03721 2.03949 2.04643 2.05201 2.05382 2.07122 2.07744 2.07983 2.08712 2.08846 2.10090 2.10651 2.11013 2.12174 2.12567 2.13060 2.14164 2.15138 2.15498 2.16490 2.16953 2.17146 2.17968 2.18958 2.19510 2.20541 2.21339 2.22452 2.23397 2.24458 2.25348 2.26350 2.26586 2.27226 2.27764 2.29812 2.30282 2.30510 2.31802 2.32444 2.32815 2.33414 2.34031 2.34760 2.35383 2.36470 2.38019 2.39203 2.39681 2.40927 2.41586 2.42804 2.43685 2.44134 2.44788 2.45730 2.46528 2.47858 2.47934 2.49186 2.49871 2.51130 2.53066 2.53708 2.54311 2.55750 2.56482 2.57185 2.57832 2.59151 2.59368 2.60124 2.60950 2.62740 2.63361 2.64653 2.65714 2.65965 2.66675 2.68753 2.69349 2.70208 2.71201 2.72731 2.73825 2.74068 2.75132 2.76881 2.77973 2.78691 2.79162 2.79552 2.80444 2.81125 2.82241 2.82584 2.83929 2.84784 2.85391 2.85613 2.86434 2.86693 2.88153 2.88946 2.89476 2.89764 2.90410 2.90993 2.91909 2.91991 2.92644 2.92861 2.94002 2.94307 2.94774 2.95551 2.96301 2.96858 2.97799 2.98112 2.99407 2.99858 3.00438 3.01291 3.01946 3.02284 3.02800 3.03002 3.03800 3.04146 3.05223 3.05950 3.06725 3.07518 3.08282 3.09274 3.10310 3.10720 3.11370 3.11663 3.12612 3.12667 3.13148 3.14547 3.15021 3.15310 3.15757 3.16616 3.16815 3.18061 3.18752 3.19457 3.19795 3.20491 3.20860 3.21710 3.22204 3.23080 3.23762 3.24235 3.24382 3.25195 3.26122 3.27041 3.27977 3.28317 3.29071 3.29738 3.30140 3.30956 3.31221 3.32154 3.32327 3.32963 3.33531 3.34699 3.35251 3.35693 3.36606 3.37137 3.37595 3.38465 3.39141 3.39289 3.39833 3.40436 3.40996 3.41831 3.42789 3.43261 3.44449 3.45274 3.45975 3.47370 3.47638 3.47830 3.48650 3.49032 3.50205 3.50900 3.51539 3.52816 3.53760 3.54563 3.55497 3.56089 3.56205 3.57162 3.58106 3.58324 3.58792 3.59554 3.60038 3.60509 3.61215 3.62176 3.63630 3.63902 3.64878 3.65789 3.66299 3.66525 3.67436 3.68104 3.68888 3.69397 3.69713 3.70229 3.70999 3.71552 3.72601 3.73561 3.74591 3.74811 3.75477 3.76273 3.77116 3.78639 3.79468 3.80721 3.81233 3.81394 3.82446 3.83694 3.84315 3.85141 3.86167 3.87538 3.88475 3.89993 3.90376 3.91302 3.92224 3.93349 3.95014 3.96073 3.96853 3.97497 3.99518 4.01307 4.02247 4.03840 4.03996 4.05277 4.06113 4.06628 4.09264 4.10291 4.10716 4.12164 4.12360 4.14108 4.14589 4.15649 4.16118 4.16718 4.17718 4.18418 4.19446 4.20118 4.22202 4.23350 4.24251 4.25189 4.26569 4.27441 4.27785 4.28872 4.29734 4.30810 4.30934 4.31330 4.32032 4.33499 4.33659 4.34068 4.35004 4.36099 4.36205 4.36757 4.37476 4.39010 4.40080 4.41372 4.42522 4.42712 4.43631 4.44340 4.45117 4.45467 4.46182 4.46907 4.48045 4.49807 4.50408 4.51058 4.51598 4.52610 4.53190 4.53433 4.54538 4.55567 4.56053 4.56711 4.57753 4.58665 4.60055 4.60933 4.62183 4.63278 4.63744 4.64981 4.65902 4.66134 4.67446 4.67665 4.69029 4.69328 4.69909 4.70346 4.71282 4.71375 4.72073 4.72230 4.72946 4.73787 4.73935 4.74219 4.74759 4.75141 4.75542 4.76241 4.76836 4.77210 4.77935 4.79251 4.80878 4.81402 4.81873 4.82974 4.83701 4.84814 4.84889 4.85498 4.86198 4.86573 4.87265 4.88277 4.88650 4.89494 4.90874 4.91549 4.93148 4.93544 4.93928 4.94422 4.95630 4.96155 4.97128 4.97760 4.99105 4.99218 5.00310 5.00848 5.02050 5.03381 5.03632 5.04693 5.07698 5.11456 5.11969 5.13223 5.14121 5.16023 5.18147 5.19083 5.19814 5.21169 5.21674 5.22823 5.23922 5.24542 5.25360 5.27145 5.29205 5.29985 5.32918 5.34687 5.37685 5.42133 5.43478 5.45477 5.49224 5.51354 5.55865 5.56844 5.58915 5.60706 5.65747 5.66446 5.68702 5.70234 5.72023 5.73498 5.73895 5.76486 5.79785 5.80966 5.81426 5.83803 5.85587 5.85913 5.87594 5.91101 5.93029 5.94125 6.01601 6.04505 6.04641 6.06096 6.12583 6.13892 6.18274 6.21741 6.30882 6.32428 6.35019 6.39528 6.42647 6.43967 6.45889 6.47921 6.49952 6.50424 6.51467 6.52339 6.53558 6.54084 6.55982 6.56078 6.56339 6.56778 6.57553 6.58050 6.58316 6.58452 6.59393 6.59662 6.59872 6.61564 6.62177 6.62849 6.63100 6.63221 6.64758 6.65748 6.66427 6.67395 6.68697 6.70994 6.71666 6.72514 6.72979 6.73079 6.73572 6.74450 6.76301 6.77058 6.79809 6.80575 6.81442 6.83291 6.84067 6.84789 6.85387 6.86263 6.88554 6.89082 6.89271 6.91267 6.93056 6.95367 6.96084 6.97577 6.97807 6.99489 7.01130 7.07339 7.08944 7.12710 7.12913 7.13368 7.13784 7.16940 7.18216 7.18400 7.19151 7.22229 7.22997 7.26081 7.27080 7.27621 7.29844 7.30547 7.30836 7.31091 7.33793 7.34729 7.35230 7.35678 7.36572 7.36698 7.36867 7.38562 7.39198 7.41165 7.41896 7.42307 7.43097 7.44190 7.45117 7.45975 7.48561 7.49026 7.49947 7.50676 7.51200 7.52039 7.52506 7.53808 7.54440 7.54720 7.55087 7.56799 7.58301 7.61109 7.61753 7.64112 7.65270 7.67687 7.68373 7.69439 7.70583 7.71234 7.72228 7.73709 7.75668 7.77237 7.77658 7.82550 7.83243 7.84857 7.85912 7.87284 7.87744 7.88892 7.91857 7.94293 7.95701 7.96387 7.97170 7.98428 8.01634 8.04293 8.05837 8.06351 8.08281 8.08588 8.09722 8.10600 8.12614 8.13486 8.13973 8.15298 8.16267 8.18208 8.25157 8.30212 8.31690 8.33544 8.34391 8.35698 8.36380 8.40518 8.40857 8.41791 8.46105 8.53161 8.62782 8.75036 8.80589 8.90464 9.00942 9.02038 9.11292 9.12847 9.14920 9.24805 9.39490 10.30357 10.39954 10.50029 10.50704 10.55157 10.57338 10.59085 10.62802 10.66726 10.70308 10.74030 10.88319 11.07561 11.14965 11.20329 11.26200 11.32149 11.47049 11.54673 11.88196 14.41738 14.45738 14.48100 14.49556 14.68255 14.69594 14.84846 14.87384 15.07757 15.10491 19.26451 19.28587 19.29529 19.31068 19.31765 19.32220 19.33019 19.33343 19.34007 19.34203 19.34692 19.35206 19.35972 19.36503 19.38193 19.38476 19.39391 19.40463 19.41633 19.42692 19.43417 19.45318 19.45636 19.46403 19.46761 19.48257 19.50806 19.54551 19.61434 19.63464 19.74021 19.85134 19.86942 19.87322 19.87932 24.16733 24.25880 24.37060 24.39480 24.39855 24.43283 24.45949 24.49812 24.91372 24.96467 25.00820 25.05493 25.19906 25.21174 25.36645 25.40269 25.42199 25.67216 25.79080 35.93228 36.07018 36.13865 36.31893 50.46523 50.49594 66.98490 67.02897 67.03332 67.05098 67.06111 67.06663 67.08119 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 -0.590637 -0.438028 -0.405964 -0.440369 -0.469738 -0.449948 -0.444384 -0.744050 -0.710519 -0.092244 -0.953938 -0.756155 -0.981449 0.705050 -0.039690 0.032680 0.307049 -0.336435 -0.448748 0.054221 -0.288627 1.017662 1.622183 1.724330 0.751893 -0.076996 0.573248 -0.421276 0.166799 -0.163675 -0.052148 -0.081433 0.171351 0.151756 0.147833 0.156124 0.154695 0.214770 0.143347 0.171754 0.175106 0.167928 0.195254 0.141169 0.145829 0.128379 0.166041 -0.00000 -3.0412 0.7265 0.5576 3.1761 -183.5806 -198.9603 -176.0645 -4.4767 -7.9524 -3.3441 2.6212 -12.7585 10.1373 -4.4767 -7.9524 -3.3441 65.8001 -15.5953 4.3714 21.1832 5.3899 33.4014 30.3881 -15.1931 1.3435 2.1506 -9273.3877 -5409.5377 -1228.2884 54.3863 -106.4877 -176.5768 -83.5229 22.4795 -12.4962 -2180.2696 -1711.6612 -1022.6028 -4.5685 -75.1396 -1.4247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 ALCAMI 2024-08-23T00:00:00.000 0 Single Point Pyrifluquinazon CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1802.1022844 RMSD=4.679e-09 Dipole=-1.2100043,-0.2253347,-0.2157014 Quadrupole=2.3363902,-9.5195091,7.1831188,2.5651298,5.9529491,-3.4130095 PG=C01 [X(C19H15F7N4O2)] 0 3.4514591332 1.2286788056 1.3204285055 0 4.4914012401 -1.1391367188 0.5859867266 0 2.7039838223 -1.6927511036 -0.5146692426 0 2.6072536584 -1.3533644392 1.6337905676 0 3.2023477829 2.4527712363 -1.12321743 0 3.0567531951 0.5231546717 -2.119215905 0 4.8343537563 1.0344442163 -0.980088435 0 -4.7745751614 0.4775488062 0.378767375 0 -2.5620719336 3.880845179 0.9307476296 0 -3.1080211476 -0.241559956 -0.9885135186 0 -2.7971514757 1.7076973815 0.2672163396 0 -3.794080361 -1.4176460331 -1.3436250154 0 -0.3436962653 -3.9574725831 -0.5205787635 0 -0.8665590652 0.5962286214 -0.665060319 0 -1.8384189966 0.0341513688 -1.6650959335 0 -1.3883011033 1.4444996671 0.314657928 0 1.3363259714 0.8358635786 0.2881746464 0 2.8329646933 0.5720723748 0.2704829712 0 0.4869487007 0.2854644184 -0.6745125309 0 -0.5529915566 1.9560201001 1.3077195656 0 0.805123651 1.6588815298 1.281808887 0 -3.6593302514 0.6199606797 -0.0881427616 0 3.1732474545 -0.9318879973 0.4885684077 0 3.5014648094 1.150523571 -1.0145477929 0 -3.3072898844 3.0040006946 0.5534405179 0 -3.7846636064 -2.4213001911 -0.2485030599 0 -2.3693602269 -2.7990205436 0.1029046919 0 -4.7792435107 3.2564217768 0.3254135799 0 -1.73300727 -2.2804952546 1.2297466265 0 -1.6194061864 -3.631045703 -0.7351946808 0 -0.4024690289 -2.6098719013 1.4700599053 0 0.2460372351 -3.4497131337 0.5685367203 0 -1.9965691996 0.7367228944 -2.494388165 0 -1.4857575521 -0.9074426148 -2.0794758851 0 0.8684530719 -0.3819907622 -1.434839917 0 -0.9498892588 2.5980187156 2.0778458923 0 1.4512918083 2.0751028404 2.0417902023 0 -4.7552295253 -1.1600591881 -1.5540171063 0 -4.3327576507 -3.2853593923 -0.6338251643 0 -4.3096659093 -2.0508224362 0.6384640494 0 -5.1308884097 2.8467217062 -0.6222394983 0 -4.9195642704 4.3355386966 0.348416838 0 -5.3681607005 2.7840843467 1.1119030043 0 -2.2709601234 -1.6230450196 1.9049829281 0 -2.078537574 -4.0485994088 -1.6282801557 0 0.12871211 -2.2160478105 2.3273746604 0 1.2848943492 -3.7222447673 0.7205900624