Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization inpyrfluxam CONF16 water EM64L-G16RevC.01 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 88 88 654 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H21F2N3O)] C1[X(C18H21F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 312.20890639999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6063,-2.4426,.9653;-2.5819,-2.3069,-1.2082;-.4181,1.2034,1.2908;-.2898,-.5345,-.1492;-4.4017,1.3827,.0726;-4.591,.0833,-.1066;4.3685,.8391,-.1286;3.5263,1.7267,-1.059;2.0541,1.4857,-.6851;3.4132,-.3068,.1195;2.0967,.072,-.151;5.6793,.4078,-.7725;4.6513,1.5544,1.1966;1.1277,1.7415,-1.8659;1.0723,-.8404,.0762;3.7214,-1.5798,.5674;1.3802,-2.1272,.5164;2.6941,-2.499,.7495;-.9621,.4205,.5221;-2.411,.5031,.2645;-3.3998,-.4693,-.0002;-3.1205,1.684,.311;-3.2975,-1.9443,-.096;-5.5021,2.3166,-.0354;3.6806,1.4078,-2.0955;3.8046,2.7807,-1.0007;1.7682,2.1578,.1312;6.276,-.2137,-.1017;5.5068,-.1588,-1.689;6.2849,1.2794,-1.0291;5.149,.8899,1.9055;5.3016,2.4171,1.0367;3.7351,1.9137,1.6694;1.3324,2.7276,-2.2865;.0729,1.7265,-1.599;1.2849,1.0077,-2.6582;4.7469,-1.8674,.7646;.5769,-2.8353,.6805;2.9145,-3.5033,1.0865;-.7969,-1.1483,-.7678;-2.7929,2.6969,.4798;-4.2731,-2.4258,-.1493;-5.4895,3.0021,.8071;-5.4333,2.8832,-.9608;-6.4326,1.7598,-.0257; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989472/Gau-9705.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989472/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization inpyrfluxam CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 15 19 40 6 22 24 21 8 10 12 13 9 25 26 11 14 27 11 16 15 28 29 30 31 32 33 34 35 36 17 18 37 18 38 39 20 21 22 23 41 42 43 44 45 1.361 1.3714 1.2247 1.414 1.3471 1.0082 1.3253 1.3375 1.4473 1.3174 1.5372 1.5124 1.5227 1.5322 1.5379 1.0954 1.0917 1.5119 1.5225 1.0953 1.3964 1.3842 1.3905 1.0919 1.0912 1.0919 1.0917 1.0921 1.0919 1.0914 1.0881 1.0912 1.3944 1.3904 1.0833 1.3853 1.0833 1.082 1.4739 1.4119 1.3784 1.4817 1.0779 1.0893 1.0862 1.0873 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 15 19 6 6 22 5 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 14 7 7 11 9 9 10 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 4 4 11 10 10 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 43 43 44 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 40 40 22 24 24 21 10 12 13 12 13 13 9 25 26 25 26 26 11 14 27 14 27 27 11 16 16 10 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 38 38 17 39 39 4 20 20 21 22 22 20 23 23 20 41 41 2 21 42 21 42 42 43 44 45 44 45 45 123.6919 116.7803 119.0932 112.444 120.9233 126.6044 105.7351 100.995 112.2859 110.7944 113.4848 109.17 109.8241 106.6698 109.1135 112.6719 108.6189 112.4799 107.2027 101.8557 111.567 109.5645 116.6279 108.5353 108.4275 110.9907 127.5379 121.4677 110.405 130.5845 119.0066 111.8251 111.4786 110.5308 107.8688 107.189 107.7513 111.1999 110.6139 111.9227 107.7171 107.5577 107.6438 109.6625 113.4036 111.2498 106.7916 107.5012 107.9712 122.7937 117.5568 119.6334 119.0719 120.9203 120.004 120.6795 119.1635 120.1561 120.0831 120.2621 119.6496 122.9714 120.6994 116.3172 133.046 123.2377 103.6448 111.0663 118.3463 130.4985 107.1007 122.0563 130.8338 105.7016 110.4365 109.3398 110.588 108.1062 112.4207 109.9053 110.5882 108.6911 109.3004 109.0886 109.2417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 19 19 40 40 15 15 40 40 22 24 6 6 24 24 6 6 6 22 22 22 5 5 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 7 7 7 25 25 25 26 26 26 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 7 7 16 16 7 7 11 11 9 9 10 10 4 4 11 11 10 10 37 37 15 15 38 38 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 11 17 11 17 3 20 3 20 21 21 20 41 20 41 43 44 45 43 44 45 20 23 9 25 26 9 25 26 9 25 26 11 16 11 16 11 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 14 27 11 14 27 11 14 27 10 15 10 15 10 15 34 35 36 34 35 36 34 35 36 9 15 9 15 18 37 18 37 4 17 4 17 18 38 18 38 17 39 17 39 16 39 16 39 21 22 21 22 6 23 6 23 5 41 5 41 1 2 42 1 2 42 -63.0947 118.3729 124.5572 -53.9751 7.8137 -173.4394 179.9952 -1.2579 -0.8775 177.3079 1.0221 -179.972 -177.0388 1.9672 133.0218 -106.2128 13.7026 -49.0674 71.6979 -168.3867 0.386 177.3144 29.5603 -87.6007 153.4533 150.7825 33.6215 -85.3245 -86.009 156.83 37.884 -20.4382 160.2578 -140.8113 39.8847 96.3331 -82.9709 179.4163 -59.7346 60.0814 -66.8296 54.0195 173.8355 55.6649 176.5139 -63.67 173.4634 -66.8909 53.1395 63.0977 -177.2566 -57.2262 -61.9183 57.7274 177.7578 -27.9545 -153.0833 86.8374 89.5336 -35.5952 -155.6745 -151.9661 82.9051 -37.1742 15.3535 -163.9019 137.0498 -42.2057 -100.1947 80.5499 -52.0509 -171.3212 66.7386 -168.4934 72.2364 -49.7039 68.6952 -50.5751 -172.5153 3.3348 -177.3117 -177.3123 2.0412 179.293 -1.4119 0.0549 179.35 -1.8514 176.6517 178.9465 -2.5504 179.5985 -0.7506 1.0179 -179.3312 -1.6306 179.2001 179.0677 -0.1016 1.1049 -179.7207 -178.5425 0.6318 -145.9466 30.4459 35.276 -148.3315 177.0996 0.6551 0.2041 -176.2404 -177.9959 3.1175 -0.7081 -179.5946 -128.1937 115.1602 -5.7781 48.0361 -68.61 170.4517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 678 A 654 A 1032 678 2129.5900911041 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 654 RedAO= T EigKep= 1.79D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 5.03D-07 NBFU= 650 Berny optimization. local minimum Step number 31 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00305 0.00340 0.00360 0.00440 0.00465 0.00541 0.00806 0.01090 0.01209 0.01386 0.01576 0.01611 0.01754 0.01937 0.02172 0.02225 0.02242 0.02258 0.02272 0.02298 0.02392 0.02983 0.03327 0.03403 0.03654 0.03991 0.04373 0.04396 0.04704 0.04979 0.05376 0.05437 0.05516 0.05556 0.05601 0.05679 0.05763 0.06511 0.07281 0.07382 0.07769 0.07866 0.07913 0.08257 0.10829 0.11995 0.13923 0.14977 0.15319 0.15958 0.15971 0.15983 0.15995 0.15998 0.16000 0.16001 0.16001 0.16005 0.16009 0.16012 0.16058 0.16127 0.16223 0.16847 0.17517 0.17774 0.19705 0.21338 0.22115 0.22810 0.23116 0.23722 0.24011 0.24428 0.24711 0.25097 0.26076 0.26664 0.27300 0.27483 0.28692 0.29262 0.29769 0.30079 0.30830 0.31660 0.32054 0.33072 0.33993 0.34224 0.34504 0.34577 0.34596 0.34601 0.34608 0.34621 0.34637 0.34663 0.34672 0.34854 0.35081 0.35362 0.35445 0.35601 0.35623 0.35739 0.35753 0.35842 0.36275 0.37429 0.38948 0.41225 0.41576 0.42949 0.44074 0.45316 0.46160 0.46905 0.47408 0.48276 0.50009 0.50467 0.53475 0.56642 0.57803 0.58550 0.61977 0.91642 -3.98265437e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 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0.02937 -3.12054 -0.02912 3.12483 3.12378 -0.00546 0.01349 -3.14038 -3.11964 0.00967 -2.69208 0.41363 0.47013 -2.70735 3.11053 0.02367 0.00001 -3.08685 -3.12266 0.03251 -0.00781 -3.13583 -2.15916 2.09932 -0.01962 0.92496 -1.09976 3.06449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.001288 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.974154e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 15 19 40 6 22 24 21 8 10 12 13 9 25 26 11 14 27 11 16 15 28 29 30 31 32 33 34 35 36 17 18 37 18 38 39 20 21 22 23 41 42 43 44 45 1.3829 1.3945 1.2402 1.4276 1.3548 1.0113 1.3463 1.3466 1.4589 1.3324 1.5487 1.5226 1.5322 1.5435 1.5481 1.0959 1.0928 1.5205 1.5316 1.0959 1.4037 1.3905 1.3976 1.0941 1.0938 1.0945 1.094 1.0945 1.0938 1.0943 1.0906 1.0945 1.4014 1.3976 1.0844 1.392 1.0846 1.0842 1.4796 1.4206 1.3877 1.485 1.0778 1.0881 1.0878 1.09 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 15 19 6 6 22 5 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 14 7 7 11 9 9 10 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 4 4 11 10 10 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 43 43 44 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 40 40 22 24 24 21 10 12 13 12 13 13 9 25 26 25 26 26 11 14 27 14 27 27 11 16 16 10 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 38 38 17 39 39 4 20 20 21 22 22 20 23 23 20 41 41 2 21 42 21 42 42 43 44 45 44 45 45 124.6593 115.9663 118.7661 112.2019 120.2777 127.52 105.3567 101.1846 112.3186 110.7983 113.4131 109.1276 109.7306 106.7867 108.9154 112.4501 108.5408 112.3481 107.7041 102.12 112.0102 109.5381 116.4783 108.0158 108.4063 111.0568 127.4764 121.4579 110.5419 130.5749 118.8825 111.2974 111.0387 110.1993 108.2233 107.7709 108.1908 110.6774 110.2413 111.214 108.3055 108.0789 108.2261 109.517 112.842 110.6716 107.5327 107.8776 108.2314 122.7618 117.3927 119.8193 119.118 120.5891 120.2896 120.5121 118.935 120.5511 120.1326 120.2548 119.6089 122.6235 120.3179 117.0475 133.5877 122.6997 103.6895 111.2809 117.4665 131.1846 107.4652 122.0174 130.5129 104.7944 110.9228 108.7794 110.8886 107.8959 113.1717 108.3191 109.6754 109.5451 109.7378 109.7417 109.7995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 19 19 40 40 15 15 40 40 22 24 6 6 24 24 6 6 6 22 22 22 5 5 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 7 7 7 25 25 25 26 26 26 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 7 7 16 16 7 7 11 11 9 9 10 10 4 4 11 11 10 10 37 37 15 15 38 38 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 15 15 15 15 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 11 17 11 17 3 20 3 20 21 21 20 41 20 41 43 44 45 43 44 45 20 23 9 25 26 9 25 26 9 25 26 11 16 11 16 11 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 14 27 11 14 27 11 14 27 10 15 10 15 10 15 34 35 36 34 35 36 34 35 36 9 15 9 15 18 37 18 37 4 17 4 17 18 38 18 38 17 39 17 39 16 39 16 39 21 22 21 22 6 23 6 23 5 41 5 41 1 2 42 1 2 -59.4784 122.3898 129.6075 -48.5242 5.5872 -175.6221 176.2664 -4.9429 -0.7538 179.0499 0.7703 -179.9294 -179.0159 0.2843 178.1704 -62.0813 58.4937 -2.0588 117.6895 -121.7355 0.4442 177.7806 28.3475 -88.6831 152.0149 149.614 32.5833 -86.7187 -87.2725 155.6968 36.3948 -19.8558 161.2255 -140.3505 40.7308 96.9956 -81.9231 -179.8044 -59.1699 60.6921 -65.8353 54.7993 174.6613 56.4845 177.1191 -63.0189 173.4258 -66.774 53.2735 62.8559 -177.3439 -57.2964 -61.9778 57.8224 177.8699 -26.6172 -151.9749 87.7048 90.661 -34.6967 -155.0169 -150.3476 84.2947 -36.0256 14.4044 -165.2622 136.762 -42.9045 -101.0337 79.2998 -52.5799 -172.3233 66.226 -169.6035 70.6532 -50.7975 68.397 -51.3463 -172.797 3.5851 -176.7041 -177.4208 2.2899 178.9463 -1.7037 0.1293 179.4793 -1.611 176.4771 178.7456 -3.1663 179.8719 -0.6048 1.6827 -178.794 -1.6686 179.0393 178.9793 -0.3127 0.7732 -179.9302 -178.7424 0.5542 -154.2479 23.6981 26.932 -155.122 178.2201 1.3607 -0.0011 -176.8604 -178.9161 1.8643 -0.4472 -179.6668 -123.702 120.2888 -1.1181 52.9995 -63.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499931992 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6063,-2.4426,.9653;-2.5819,-2.3069,-1.2082;-.4181,1.2034,1.2908;-.2898,-.5345,-.1492;-4.4017,1.3827,.0726;-4.591,.0833,-.1066;4.3685,.8391,-.1286;3.5263,1.7267,-1.059;2.0541,1.4858,-.6851;3.4132,-.3068,.1195;2.0967,.072,-.151;5.6793,.4078,-.7726;4.6513,1.5544,1.1966;1.1277,1.7415,-1.8659;1.0723,-.8404,.0762;3.7213,-1.5798,.5674;1.3802,-2.1272,.5164;2.6941,-2.499,.7495;-.9621,.4205,.522;-2.4111,.5031,.2645;-3.3998,-.4693,-.0002;-3.1205,1.684,.311;-3.2975,-1.9443,-.096;-5.5021,2.3166,-.0354;3.6806,1.4078,-2.0955;3.8046,2.7807,-1.0007;1.7682,2.1579,.1312;6.276,-.2136,-.1017;5.5068,-.1588,-1.689;6.2849,1.2794,-1.0291;5.149,.8899,1.9055;5.3016,2.4171,1.0367;3.7351,1.9137,1.6694;1.3324,2.7276,-2.2865;.0729,1.7265,-1.5989;1.2849,1.0077,-2.6582;4.7469,-1.8674,.7646;.5769,-2.8353,.6805;2.9145,-3.5033,1.0865;-.7969,-1.1483,-.7678;-2.7929,2.6969,.4798;-4.2731,-2.4258,-.1493;-5.4895,3.0021,.8071;-5.4333,2.8832,-.9608;-6.4326,1.7598,-.0257; 0.000000 2.177918 0.000000 4.264745 4.821789 0.000000 3.201455 3.084955 2.260606 0.000000 4.318989 4.308764 4.169550 4.542347 0.000000 3.386511 3.311077 4.540985 4.345600 1.325292 0.000000 7.785543 7.705299 5.005886 4.856635 8.789344 8.991377 0.000000 7.687002 7.321370 4.620946 4.528046 8.015689 8.336546 1.537201 0.000000 6.314691 6.012524 3.177312 3.140440 6.500896 6.816061 2.466679 1.537923 0.000000 6.442973 6.457954 4.281524 3.719701 7.995591 8.016921 1.512363 2.353087 2.389130 0.000000 5.448628 5.354069 3.111729 2.462302 6.632995 6.687832 2.397973 2.367776 1.511875 1.396424 0.000000 8.932861 8.706712 6.485979 6.075030 10.163189 10.296961 1.522738 2.541079 3.783069 2.537998 3.651589 0.000000 8.288659 8.544679 5.082338 5.530663 9.124057 9.448895 1.532214 2.526464 3.207916 2.481284 3.246450 2.499784 0.000000 6.282151 5.530195 3.555779 3.183819 5.870274 6.208688 3.786301 2.530763 1.522533 3.655351 2.582103 4.867408 4.672252 0.000000 4.109699 4.141690 2.806000 1.414050 5.908189 5.741042 3.705121 3.728411 2.637158 2.401381 1.390503 4.847969 4.449647 3.231314 0.000000 6.398593 6.588831 5.040259 4.206533 8.660522 8.503834 2.598872 3.690015 3.707544 1.384181 2.425692 3.095057 3.329195 4.866136 2.793812 0.000000 4.024066 4.324898 3.863473 2.401704 6.778368 6.397610 4.259699 4.684040 3.866651 2.757639 2.407313 5.154581 4.971585 4.550380 1.394380 2.404854 0.000000 5.305111 5.630820 4.866885 3.683774 8.116412 7.776511 3.836336 4.671176 4.283202 2.391578 2.788869 4.435900 4.523287 5.222655 2.415464 1.390438 1.385285 0.000000 3.331258 3.613344 1.224713 1.347104 3.599760 3.698307 5.386523 4.934759 3.419006 4.453634 3.151323 6.766430 5.766365 3.437261 2.434665 5.092951 3.460810 4.684372 0.000000 3.034270 3.177172 2.348539 2.397450 2.184735 2.250796 6.799282 6.204899 4.669563 5.882121 4.547330 8.157089 7.200712 4.312167 3.738221 6.483562 4.621201 5.942284 1.473947 0.000000 2.335818 2.346285 3.654512 3.114307 2.106890 1.317424 7.878805 7.342630 5.834064 6.816037 5.525138 9.154001 8.387339 5.372746 4.488131 7.229544 5.085654 6.466668 2.647028 1.411851 0.000000 4.209698 4.304124 2.914485 3.625876 1.337489 2.213309 7.549403 6.786685 5.273374 6.833024 5.480099 8.957666 7.823175 4.773854 4.899765 7.584812 5.901171 7.176343 2.509915 1.378394 2.193505 0.000000 1.361036 1.371373 4.485815 3.322187 3.509535 2.405112 8.155774 7.808206 6.383735 6.911003 5.758974 9.304461 8.780353 6.024958 4.510365 7.059553 4.721143 6.076354 3.380571 2.627879 1.481672 3.655349 0.000000 5.660145 5.592812 5.370817 5.942273 1.447322 2.412996 9.981079 9.105384 7.629486 9.294622 7.924239 11.367102 10.256241 6.901860 7.293983 10.030829 8.210831 9.538568 4.951512 3.596289 3.490262 2.488408 4.797822 0.000000 7.982431 7.335187 5.320467 4.829530 8.368025 8.609804 2.159980 1.095370 2.154235 2.813860 2.841503 2.597147 3.435350 2.584840 4.071119 4.002300 4.960833 4.932568 5.420427 6.595139 7.618752 7.219608 7.995523 9.454725 0.000000 8.499921 8.167928 5.056649 5.336664 8.393431 8.863513 2.201932 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0.4804545 0.1309150 0.1127993 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= 675 675 675 675 675 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 654 RedAO= T EigKep= 1.96D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 5.78D-07 NBFU= 650 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= 675 675 675 675 675 MxSgAt= 45 MxSgA2= 45. 1 -1.34565655e+00 -1.24329994e+00 1.08696632e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007254259 -0.007237361 0.011366722 0.008543962 -0.005323025 -0.011924139 0.009816184 0.013474976 0.013795610 -0.002853084 -0.000944539 -0.003063938 -0.005616516 0.012262919 0.001094485 -0.016138595 -0.011254308 -0.003983452 0.001898383 -0.000040246 -0.000443344 0.001854376 0.004788792 -0.003509939 -0.001906198 0.002254137 -0.000189894 0.001888826 -0.001040664 0.000518122 -0.001639566 0.001242851 -0.000318223 0.004776342 -0.001201775 -0.001764776 0.001636258 0.003212802 0.005383914 -0.003846075 0.001940670 -0.002646327 0.003988151 -0.002082895 -0.000065227 0.005045275 -0.001838075 0.001034959 -0.003586512 -0.004781678 0.000776712 0.001023794 -0.004203709 0.001932869 -0.009994650 -0.007644685 -0.010141560 0.004298987 -0.000332007 0.000887736 0.008803216 -0.008017340 0.000342241 0.006902888 0.008789615 0.001685217 -0.013816916 0.007631543 -0.000291927 -0.006215420 0.004953364 -0.000084165 -0.000046639 -0.000715324 -0.000478518 0.000273979 0.000995676 0.000472646 -0.000320586 -0.000024531 0.000924190 0.000176227 -0.001085979 0.001489585 -0.001039359 -0.000934490 -0.001445699 0.000571783 0.002022953 -0.000254354 0.000697907 -0.001797623 0.000551569 0.001149431 0.001383294 -0.001000527 -0.001783710 0.000025145 -0.000107803 0.000990705 0.001980132 -0.000652016 -0.001929756 -0.000817676 0.001446336 0.000827227 -0.001937545 -0.001082870 0.001053104 0.000355337 -0.000008929 -0.001228141 -0.000190303 -0.000236392 0.000314724 -0.001498268 0.000507789 -0.002169527 -0.002249830 -0.000593297 0.000118263 0.000080492 0.000181456 -0.000009071 -0.000761489 0.000290273 0.000954077 0.001435684 0.001910043 0.000730172 0.000859031 -0.002422557 -0.001448180 -0.001734047 0.000117396 0.016138595 0.004518638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1138.12354778758 -1138.12354829418 -0.000000506594 -1138.12354829820 -0.000000004027 -1138.12354829919 -0.000000000984 -1138.12354829954 -0.000000000353 -1138.12354829972 -0.000000000184 -1138.12354829961 0.000000000113 -1138.12354830 7 1.133454157784e+03 -6.892683184047e+03 2.504667577442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103887.600S 2021-12-24T22:38:11.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.107007 -0.120336 -0.428805 -0.063439 0.150239 -0.209296 1.102461 -1.092951 0.473819 0.367688 -0.082857 -0.670662 -0.640594 -0.729239 0.127011 -0.485626 0.005074 -0.608281 -0.382730 0.925781 -0.634919 -0.200696 -0.142894 -0.315720 0.157658 0.171137 0.188615 0.149740 0.150367 0.153993 0.153416 0.151874 0.154861 0.153299 0.166382 0.158720 0.150968 0.163598 0.161815 0.361072 0.187195 0.242150 0.190999 0.200910 0.195209 -0.00000 -24.70436 -24.70170 -19.10581 -14.41510 -14.35760 -14.35382 -10.35119 -10.29772 -10.22762 -10.22603 -10.21973 -10.20850 -10.19876 -10.17966 -10.17890 -10.17525 -10.17456 -10.17413 -10.17254 -10.17105 -10.15484 -10.15118 -10.15057 -10.14956 -1.26715 -1.21002 -1.08016 -1.05481 -0.94742 -0.87648 -0.87257 -0.82454 -0.81564 -0.78037 -0.75875 -0.74303 -0.72969 -0.70205 -0.68125 -0.67785 -0.65565 -0.62630 -0.61699 -0.60485 -0.59504 -0.57579 -0.56476 -0.56125 -0.55630 -0.54759 -0.51523 -0.50034 -0.49304 -0.48861 -0.47881 -0.47492 -0.45769 -0.45248 -0.44730 -0.44146 -0.43884 -0.43241 -0.43004 -0.42370 -0.42036 -0.41748 -0.40887 -0.40210 -0.39846 -0.39015 -0.38828 -0.38104 -0.37013 -0.36904 -0.36271 -0.34973 -0.34405 -0.33360 -0.32935 -0.32127 -0.31950 -0.30815 -0.29401 -0.28820 -0.28280 -0.26962 -0.24344 -0.24261 -0.04148 -0.02212 -0.01385 -0.01139 0.00635 0.01314 0.01721 0.02433 0.02624 0.02912 0.03638 0.04027 0.04124 0.04509 0.04598 0.05146 0.05503 0.05730 0.06175 0.06597 0.06788 0.06988 0.07385 0.07631 0.08242 0.08371 0.08647 0.08880 0.08958 0.09297 0.10357 0.10603 0.10942 0.11333 0.11531 0.11946 0.12341 0.12628 0.12918 0.13166 0.13697 0.14092 0.14268 0.14359 0.14838 0.15115 0.15639 0.15676 0.15898 0.16015 0.16527 0.16801 0.17101 0.17357 0.17685 0.18001 0.18136 0.18541 0.18688 0.19040 0.19080 0.19686 0.19834 0.19994 0.20454 0.20586 0.20800 0.21112 0.21311 0.21368 0.21792 0.21878 0.21938 0.22331 0.22716 0.23042 0.23185 0.23235 0.23669 0.23924 0.24088 0.24549 0.24843 0.25085 0.25102 0.25199 0.25720 0.25972 0.26218 0.26476 0.26779 0.26887 0.27000 0.27331 0.27460 0.27623 0.28340 0.28613 0.28792 0.29305 0.29669 0.30139 0.30404 0.30837 0.31001 0.31186 0.31521 0.32172 0.32370 0.32607 0.33334 0.33712 0.34158 0.34686 0.34995 0.35409 0.35664 0.36024 0.36247 0.36679 0.37009 0.37074 0.37700 0.37911 0.38624 0.39082 0.39584 0.40219 0.40773 0.41400 0.41958 0.42432 0.43903 0.44402 0.44859 0.45086 0.45453 0.46331 0.46892 0.47254 0.47658 0.48224 0.48450 0.49370 0.49500 0.51053 0.51639 0.51788 0.52505 0.53197 0.53698 0.54273 0.54983 0.55448 0.55793 0.56183 0.57099 0.57583 0.57992 0.58962 0.59540 0.60318 0.60633 0.61260 0.61584 0.62007 0.62384 0.63158 0.63354 0.63729 0.64422 0.64974 0.65319 0.65924 0.66971 0.67276 0.67748 0.68399 0.68791 0.68940 0.69735 0.70147 0.70326 0.70627 0.70961 0.71232 0.71490 0.71988 0.72746 0.73592 0.73767 0.74009 0.74586 0.75017 0.75691 0.75899 0.76391 0.77005 0.77820 0.77963 0.78674 0.78748 0.79714 0.80332 0.80616 0.81018 0.81763 0.82235 0.83064 0.85350 0.85618 0.85812 0.86154 0.86914 0.87420 0.88557 0.89669 0.89694 0.90026 0.90505 0.91468 0.91871 0.92420 0.92675 0.93615 0.94897 0.95975 0.97427 0.98468 0.99310 1.00227 1.00715 1.01225 1.02989 1.03423 1.04602 1.05221 1.06203 1.06934 1.07248 1.08371 1.09553 1.10068 1.10716 1.11556 1.13027 1.13631 1.14450 1.16527 1.17905 1.18549 1.19901 1.20748 1.22434 1.23265 1.24216 1.24897 1.27039 1.28030 1.28663 1.29835 1.30661 1.31252 1.32793 1.33581 1.35282 1.36698 1.37106 1.38590 1.41084 1.42440 1.43448 1.43820 1.44644 1.45160 1.46158 1.46690 1.47171 1.48486 1.48993 1.50212 1.50393 1.51174 1.51734 1.51958 1.52513 1.53152 1.53744 1.53810 1.54209 1.54779 1.55419 1.56024 1.56393 1.56915 1.57427 1.57699 1.58426 1.59736 1.60081 1.61174 1.61377 1.61820 1.62912 1.63416 1.64187 1.64486 1.65128 1.65785 1.66116 1.67091 1.67435 1.67536 1.69601 1.70059 1.70447 1.71020 1.71357 1.71911 1.73529 1.73764 1.74340 1.75321 1.76167 1.76914 1.77130 1.78296 1.79533 1.79926 1.81038 1.82021 1.82600 1.83098 1.83975 1.84831 1.86047 1.86714 1.87972 1.88767 1.88913 1.89933 1.91418 1.92393 1.93351 1.93861 1.94308 1.94954 1.96170 1.96615 1.97352 1.98266 1.99255 2.00302 2.01843 2.03845 2.04512 2.04872 2.05546 2.06250 2.06715 2.07283 2.07639 2.08499 2.11174 2.13067 2.13488 2.14703 2.15329 2.16775 2.18254 2.18871 2.19642 2.20360 2.20529 2.21016 2.23286 2.23969 2.25847 2.26970 2.28938 2.30570 2.31579 2.33358 2.35278 2.37455 2.39341 2.40118 2.40665 2.42103 2.43692 2.44164 2.45894 2.47197 2.47773 2.48416 2.49209 2.50773 2.51156 2.52054 2.52627 2.53600 2.53945 2.54314 2.55463 2.56069 2.57047 2.57304 2.58532 2.58993 2.59391 2.61550 2.61852 2.62379 2.64400 2.65371 2.66524 2.67875 2.69666 2.70609 2.71400 2.71873 2.72257 2.72622 2.73102 2.73288 2.74525 2.75484 2.75814 2.77307 2.77900 2.78061 2.78625 2.80136 2.80689 2.81635 2.82878 2.85056 2.86848 2.87235 2.87897 2.88490 2.89151 2.90243 2.91926 2.92201 2.93409 2.93969 2.95589 2.96031 2.98289 2.98757 3.01669 3.02156 3.02423 3.03218 3.04001 3.04845 3.06557 3.07847 3.08712 3.10160 3.14533 3.15478 3.18864 3.21045 3.23071 3.23765 3.24421 3.25947 3.28888 3.30046 3.34186 3.37742 3.37900 3.41791 3.43579 3.45886 3.46406 3.49702 3.54539 3.55968 3.60510 3.61127 3.68147 3.68470 3.71725 3.73263 3.74829 3.76884 3.77134 3.77845 3.79163 3.80208 3.81665 3.82389 3.82742 3.83885 3.84309 3.84979 3.85214 3.85386 3.86948 3.89804 3.95389 3.97707 4.00436 4.00732 4.04783 4.05524 4.07850 4.09238 4.13179 4.16098 4.21674 4.25980 4.29361 4.31596 4.33747 4.37612 4.44467 4.46207 4.60020 4.76227 4.86696 4.87380 4.89453 4.98673 5.09522 5.13692 5.27826 5.43781 5.81365 6.35344 6.38662 6.41361 6.47038 6.56902 6.65676 23.59683 23.65974 23.76136 23.84891 23.88846 23.89242 23.93189 23.94156 23.95611 23.96223 23.97947 23.98942 23.99922 24.01830 24.08154 24.10086 24.11088 24.18927 35.50207 35.57073 35.65684 50.04080 66.75786 66.83074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.119485 -0.127396 -0.435346 -0.046299 0.088123 -0.166499 1.122501 -1.110105 0.445021 0.339008 -0.096787 -0.662849 -0.640497 -0.723863 0.108808 -0.469908 -0.035207 -0.546811 -0.403042 1.101847 -0.815139 -0.158743 -0.142754 -0.293747 0.158596 0.172207 0.188822 0.150473 0.150856 0.155006 0.153956 0.152932 0.154611 0.154971 0.168262 0.158251 0.153335 0.165973 0.163983 0.351739 0.191948 0.251816 0.187356 0.202837 0.201237 -0.00000 -1.47663513e+00 -1.18258047e+00 9.45160319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7532 -3.0058 2.4024 5.3752 -104.4045 -127.3545 -151.9531 18.4328 1.9664 -1.5477 23.4995 0.5495 -24.0490 18.4328 1.9664 -1.5477 -169.1161 -4.8519 15.5705 -68.2195 -87.8417 -21.7101 -21.4218 4.9860 -3.9209 -21.8503 -8799.0455 -2098.1643 -759.2067 452.1522 38.0990 119.0487 21.7062 9.8306 9.5303 -1608.4037 -1782.9531 -520.7809 52.3463 -11.9448 -5.8506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1138.1235483 5.168E-9 4.474E-6 17.8452488,-0.4019974,-17.4432514,-13.5455681,-0.0832488,-2.9819439 C01 [X(C18H21F2N3O1)] -1.4941755 1.0574466 -1.0590194 0.000001751 -0.000000408 0.000002406 0.000015119 -0.000005217 -0.000013995 -0.000003540 0.000000965 0.000002079 -0.000009648 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7485,-2.5318,.7877;-2.4787,-2.2168,-1.3733;-.4172,1.2579,1.2552;-.291,-.5833,-.0786;-4.4209,1.4225,.0741;-4.6145,.119,-.2011;4.3836,.8494,-.129;3.5165,1.7347,-1.058;2.0392,1.4629,-.6835;3.4362,-.3115,.1413;2.1062,.0505,-.1244;5.6969,.4217,-.7923;4.6832,1.5773,1.1986;1.0963,1.6837,-1.8701;1.0903,-.8732,.1358;3.7634,-1.579,.6104;1.4164,-2.1581,.5902;2.7433,-2.5115,.8183;-.9698,.4222,.5242;-2.4221,.5099,.2548;-3.4116,-.4452,-.1015;-3.1339,1.6964,.3607;-3.3244,-1.9133,-.3069;-5.5409,2.3567,.0357;3.6759,1.4226,-2.0964;3.7754,2.7939,-.9859;1.7373,2.1347,.128;6.2941,-.2051,-.1235;5.5077,-.1414,-1.7107;6.2951,1.3018,-1.0482;5.1951,.9098,1.8982;5.326,2.4447,1.0182;3.7626,1.9269,1.6749;1.271,2.6763,-2.2962;.0436,1.6267,-1.5907;1.2828,.9437,-2.6547;4.7965,-1.8463,.803;.6178,-2.87,.7688;2.9791,-3.51,1.1687;-.8084,-1.2658,-.6165;-2.8025,2.6922,.6057;-4.2894,-2.3762,-.5032;-5.1748,3.3411,.3188;-5.9539,2.3933,-.9724;-6.3092,2.0337,.738; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization inpyrfluxam CONF16 water EM64L-G16RevC.01 129 C1[X(C18H21F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7485,-2.5318,.7877;-2.4787,-2.2168,-1.3733;-.4172,1.2579,1.2552;-.291,-.5833,-.0786;-4.4209,1.4225,.0741;-4.6145,.119,-.2011;4.3836,.8494,-.129;3.5165,1.7347,-1.058;2.0392,1.4629,-.6835;3.4362,-.3115,.1413;2.1062,.0505,-.1244;5.6969,.4217,-.7923;4.6832,1.5773,1.1986;1.0963,1.6837,-1.8701;1.0903,-.8732,.1358;3.7634,-1.579,.6104;1.4164,-2.1581,.5902;2.7433,-2.5115,.8183;-.9698,.4222,.5242;-2.4221,.5099,.2548;-3.4116,-.4452,-.1015;-3.1339,1.6964,.3607;-3.3244,-1.9133,-.3069;-5.5409,2.3567,.0357;3.6759,1.4226,-2.0964;3.7754,2.7939,-.9859;1.7373,2.1347,.128;6.2941,-.2051,-.1235;5.5077,-.1414,-1.7107;6.2951,1.3018,-1.0482;5.1951,.9098,1.8982;5.326,2.4447,1.0182;3.7626,1.9269,1.6749;1.271,2.6763,-2.2962;.0436,1.6267,-1.5907;1.2828,.9437,-2.6547;4.7965,-1.8463,.803;.6178,-2.87,.7688;2.9791,-3.51,1.1687;-.8084,-1.2658,-.6165;-2.8025,2.6923,.6057;-4.2894,-2.3762,-.5032;-5.1748,3.3411,.3188;-5.9539,2.3933,-.9724;-6.3092,2.0337,.738; Optimization inpyrfluxam CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/CONF16/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 15 19 40 6 22 24 21 8 10 12 13 9 25 26 11 14 27 11 16 15 28 29 30 31 32 33 34 35 36 17 18 37 18 38 39 20 21 22 23 41 42 43 44 45 1.3829 1.3945 1.2402 1.4276 1.3548 1.0113 1.3463 1.3466 1.4589 1.3324 1.5487 1.5226 1.5322 1.5435 1.5481 1.0959 1.0928 1.5205 1.5316 1.0959 1.4037 1.3905 1.3976 1.0941 1.0938 1.0945 1.094 1.0945 1.0938 1.0943 1.0906 1.0945 1.4014 1.3976 1.0844 1.392 1.0846 1.0842 1.4796 1.4206 1.3877 1.485 1.0778 1.0881 1.0878 1.09 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 15 19 6 6 22 5 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 14 7 7 11 9 9 10 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 4 4 11 10 10 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 43 43 44 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 40 40 22 24 24 21 10 12 13 12 13 13 9 25 26 25 26 26 11 14 27 14 27 27 11 16 16 10 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 38 38 17 39 39 4 20 20 21 22 22 20 23 23 20 41 41 2 21 42 21 42 42 43 44 45 44 45 45 124.6593 115.9663 118.7661 112.2019 120.2777 127.52 105.3567 101.1846 112.3186 110.7983 113.4131 109.1276 109.7306 106.7867 108.9154 112.4501 108.5408 112.3481 107.7041 102.12 112.0102 109.5381 116.4783 108.0158 108.4063 111.0568 127.4764 121.4579 110.5419 130.5749 118.8825 111.2974 111.0387 110.1993 108.2233 107.7709 108.1908 110.6774 110.2413 111.214 108.3055 108.0789 108.2261 109.517 112.842 110.6716 107.5327 107.8776 108.2314 122.7618 117.3927 119.8193 119.118 120.5891 120.2896 120.5121 118.935 120.5511 120.1326 120.2548 119.6089 122.6235 120.3179 117.0475 133.5877 122.6997 103.6895 111.2809 117.4665 131.1846 107.4652 122.0174 130.5129 104.7944 110.9228 108.7794 110.8886 107.8959 113.1717 108.3191 109.6754 109.5451 109.7378 109.7417 109.7995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 19 19 40 40 15 15 40 40 22 24 6 6 24 24 6 6 6 22 22 22 5 5 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 7 7 7 25 25 25 26 26 26 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 7 7 16 16 7 7 11 11 9 9 10 10 4 4 11 11 10 10 37 37 15 15 38 38 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 11 17 11 17 3 20 3 20 21 21 20 41 20 41 43 44 45 43 44 45 20 23 9 25 26 9 25 26 9 25 26 11 16 11 16 11 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 14 27 11 14 27 11 14 27 10 15 10 15 10 15 34 35 36 34 35 36 34 35 36 9 15 9 15 18 37 18 37 4 17 4 17 18 38 18 38 17 39 17 39 16 39 16 39 21 22 21 22 6 23 6 23 5 41 5 41 1 2 42 1 2 42 -59.4784 122.3898 129.6075 -48.5242 5.5872 -175.6221 176.2664 -4.9429 -0.7538 179.0499 0.7703 -179.9294 -179.0159 0.2843 178.1704 -62.0813 58.4937 -2.0588 117.6895 -121.7355 0.4442 177.7806 28.3475 -88.6831 152.0149 149.614 32.5833 -86.7187 -87.2725 155.6968 36.3948 -19.8558 161.2255 -140.3505 40.7308 96.9956 -81.9231 -179.8044 -59.1699 60.6921 -65.8353 54.7993 174.6613 56.4845 177.1191 -63.0189 173.4258 -66.774 53.2735 62.8559 -177.3439 -57.2964 -61.9778 57.8224 177.8699 -26.6172 -151.9749 87.7048 90.661 -34.6967 -155.0169 -150.3476 84.2947 -36.0256 14.4044 -165.2622 136.762 -42.9045 -101.0337 79.2998 -52.5799 -172.3233 66.226 -169.6035 70.6532 -50.7975 68.397 -51.3463 -172.797 3.5851 -176.7041 -177.4208 2.2899 178.9463 -1.7037 0.1293 179.4793 -1.611 176.4771 178.7456 -3.1663 179.8719 -0.6048 1.6827 -178.794 -1.6686 179.0393 178.9793 -0.3127 0.7732 -179.9302 -178.7424 0.5542 -154.2479 23.6981 26.932 -155.122 178.2201 1.3607 -0.0011 -176.8604 -178.9161 1.8643 -0.4472 -179.6668 -123.702 120.2888 -1.1181 52.9995 -63.0096 175.5834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00236 0.00290 0.00307 0.00322 0.00391 0.00409 0.00600 0.00742 0.00868 0.01015 0.01043 0.01331 0.01433 0.01649 0.01762 0.01797 0.01903 0.02224 0.02321 0.02488 0.02884 0.02982 0.03082 0.03559 0.03983 0.04109 0.04238 0.04322 0.04469 0.04511 0.04515 0.04537 0.04590 0.04614 0.04800 0.05003 0.05485 0.05625 0.05866 0.05940 0.06195 0.06955 0.06990 0.08011 0.10256 0.10444 0.11013 0.11432 0.11583 0.11818 0.11963 0.12024 0.12169 0.12217 0.13021 0.13181 0.14150 0.14333 0.14586 0.14799 0.14895 0.15152 0.15439 0.15694 0.16597 0.17759 0.18065 0.18480 0.18772 0.19083 0.19118 0.19359 0.19863 0.20051 0.20535 0.22067 0.22346 0.22829 0.23814 0.24311 0.25251 0.26242 0.26487 0.26904 0.27691 0.28453 0.29434 0.30124 0.30565 0.31375 0.32412 0.32481 0.32921 0.32936 0.33004 0.33025 0.33046 0.33172 0.33367 0.33579 0.33892 0.34025 0.34118 0.34260 0.34400 0.34548 0.34773 0.35149 0.35214 0.35680 0.35771 0.36098 0.36337 0.37549 0.39207 0.40170 0.41081 0.42553 0.43331 0.44181 0.45399 0.46179 0.47011 0.47619 0.49085 0.52072 0.55694 0.71727 Angle between quadratic step and forces= 79.08 degrees. 1 2 0.00023384 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.61327 2.63524 2.34356 2.69778 2.56013 1.91108 2.54405 2.54479 2.75692 2.51794 2.92656 2.87729 2.89543 2.91673 2.92548 2.07102 2.06505 2.87333 2.89434 2.07086 2.65268 2.62773 2.64100 2.06748 2.06700 2.06834 2.06743 2.06836 2.06706 2.06791 2.06094 2.06829 2.64820 2.64114 2.04920 2.63043 2.04960 2.04881 2.79607 2.68456 2.62236 2.80627 2.03673 2.05623 2.05562 2.05986 2.05956 2.17572 2.02399 2.07286 1.95829 2.09924 2.22564 1.83882 1.76600 1.96033 1.93379 1.97943 1.90464 1.91516 1.86378 1.90093 1.96262 1.89439 1.96084 1.87979 1.78233 1.95495 1.91180 2.03293 1.88523 1.89205 1.93831 2.22488 2.11984 1.92932 2.27896 2.07489 1.94251 1.93799 1.92334 1.88885 1.88096 1.88829 1.93169 1.92407 1.94105 1.89029 1.88633 1.88890 1.91143 1.96946 1.93158 1.87680 1.88282 1.88899 2.14260 2.04889 2.09124 2.07900 2.10468 2.09945 2.10333 2.07581 2.10401 2.09671 2.09884 2.08757 2.14018 2.09994 2.04286 2.33154 2.14151 1.80972 1.94222 2.05018 2.28960 1.87562 2.12961 2.27788 1.82901 1.93597 1.89856 1.93537 1.88314 1.97522 1.89053 1.91420 1.91192 1.91529 1.91535 1.91636 -1.03809 2.13611 2.26208 -0.84691 0.09751 -3.06518 3.07643 -0.08627 -0.01316 3.12501 0.01344 -3.14036 -3.12442 0.00496 3.10966 -1.08352 1.02091 -0.03593 2.05407 -2.12469 0.00775 3.10286 0.49476 -1.54781 2.65316 2.61126 0.56869 -1.51353 -1.52319 2.71742 0.63521 -0.34655 2.81392 -2.44958 0.71089 1.69289 -1.42983 -3.13818 -1.03271 1.05928 -1.14904 0.95643 3.04842 0.98584 3.09131 -1.09989 3.02685 -1.16543 0.92980 1.09704 -3.09523 -1.00001 -1.08172 1.00919 3.10442 -0.46456 -2.65246 1.53074 1.58233 -0.60557 -2.70556 -2.62406 1.47122 -0.62876 0.25140 -2.88437 2.38695 -0.74883 -1.76337 1.38404 -0.91769 -3.00761 1.15586 -2.96014 1.23313 -0.88658 1.19375 -0.89616 -3.01588 0.06257 -3.08407 -3.09658 0.03997 3.12320 -0.02973 0.00226 3.13251 -0.02812 3.08011 3.11970 -0.05526 3.13936 -0.01056 0.02937 -3.12054 -0.02912 3.12483 3.12378 -0.00546 0.01349 -3.14037 -3.11964 0.00967 -2.69213 0.41361 0.47005 -2.70739 3.11053 0.02375 -0.00002 -3.08680 -3.12268 0.03254 -0.00781 -3.13578 -2.15901 2.09944 -0.01952 0.92502 -1.09973 3.06451 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00004 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00005 -0.00002 0.00004 -0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00019 -0.00017 -0.00020 -0.00022 -0.00004 -0.00007 0.00004 -0.00021 -0.00002 0.00003 0.00025 0.00030 -0.00041 -0.00038 -0.00039 -0.00070 -0.00067 -0.00067 -0.00004 0.00006 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 0.00002 0.00005 0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00018 0.00010 0.00021 0.00012 -0.00005 -0.00017 0.00003 -0.00009 0.00006 0.00000 -0.00000 -0.00006 -0.00018 -0.00015 -0.00012 -0.00005 -0.00002 0.00001 2.61325 2.63533 2.34356 2.69780 2.56012 1.91108 2.54409 2.54478 2.75691 2.51792 2.92655 2.87728 2.89543 2.91673 2.92547 2.07101 2.06505 2.87334 2.89433 2.07086 2.65268 2.62773 2.64101 2.06748 2.06699 2.06834 2.06743 2.06836 2.06706 2.06790 2.06094 2.06828 2.64819 2.64113 2.04920 2.63043 2.04960 2.04881 2.79607 2.68454 2.62235 2.80626 2.03673 2.05623 2.05563 2.05987 2.05955 2.17566 2.02403 2.07289 1.95828 2.09922 2.22567 1.83881 1.76600 1.96033 1.93379 1.97944 1.90462 1.91516 1.86378 1.90094 1.96262 1.89440 1.96085 1.87978 1.78234 1.95494 1.91180 2.03293 1.88524 1.89204 1.93831 2.22488 2.11984 1.92931 2.27898 2.07489 1.94251 1.93799 1.92334 1.88885 1.88095 1.88828 1.93169 1.92408 1.94106 1.89028 1.88633 1.88889 1.91143 1.96948 1.93158 1.87679 1.88282 1.88898 2.14259 2.04890 2.09124 2.07900 2.10468 2.09945 2.10334 2.07581 2.10400 2.09671 2.09884 2.08758 2.14019 2.09993 2.04287 2.33154 2.14152 1.80972 1.94224 2.05022 2.28955 1.87563 2.12960 2.27788 1.82900 1.93598 1.89857 1.93532 1.88312 1.97526 1.89052 1.91422 1.91192 1.91530 1.91533 1.91635 -1.03813 2.13609 2.26189 -0.84707 0.09732 -3.06541 3.07638 -0.08634 -0.01312 3.12480 0.01342 -3.14033 -3.12417 0.00526 3.10925 -1.08391 1.02052 -0.03663 2.05340 -2.12536 0.00771 3.10292 0.49476 -1.54781 2.65317 2.61128 0.56870 -1.51350 -1.52317 2.71744 0.63524 -0.34657 2.81392 -2.44961 0.71088 1.69286 -1.42983 -3.13822 -1.03275 1.05924 -1.14907 0.95640 3.04839 0.98580 3.09128 -1.09992 3.02684 -1.16544 0.92978 1.09704 -3.09524 -1.00002 -1.08173 1.00918 3.10440 -0.46455 -2.65246 1.53075 1.58235 -0.60556 -2.70553 -2.62405 1.47122 -0.62875 0.25138 -2.88441 2.38693 -0.74887 -1.76339 1.38399 -0.91777 -3.00768 1.15579 -2.96022 1.23305 -0.88667 1.19367 -0.89625 -3.01596 0.06260 -3.08402 -3.09658 0.03999 3.12317 -0.02977 0.00225 3.13250 -0.02809 3.08011 3.11970 -0.05529 3.13935 -0.01057 0.02938 -3.12053 -0.02913 3.12482 3.12377 -0.00546 0.01350 -3.14037 -3.11964 0.00968 -2.69195 0.41371 0.47026 -2.70727 3.11048 0.02358 0.00001 -3.08689 -3.12261 0.03254 -0.00781 -3.13584 -2.15919 2.09929 -0.01963 0.92497 -1.09974 3.06452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.001472 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.420527e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 15 19 40 6 22 24 21 8 10 12 13 9 25 26 11 14 27 11 16 15 28 29 30 31 32 33 34 35 36 17 18 37 18 38 39 20 21 22 23 41 42 43 44 45 1.3829 1.3945 1.2402 1.4276 1.3548 1.0113 1.3463 1.3466 1.4589 1.3324 1.5487 1.5226 1.5322 1.5435 1.5481 1.0959 1.0928 1.5205 1.5316 1.0959 1.4037 1.3905 1.3976 1.0941 1.0938 1.0945 1.094 1.0945 1.0938 1.0943 1.0906 1.0945 1.4014 1.3976 1.0844 1.392 1.0846 1.0842 1.4796 1.4206 1.3877 1.485 1.0778 1.0881 1.0878 1.09 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 15 19 6 6 22 5 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 14 7 7 11 9 9 10 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 4 4 11 10 10 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 43 43 44 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 40 40 22 24 24 21 10 12 13 12 13 13 9 25 26 25 26 26 11 14 27 14 27 27 11 16 16 10 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 38 38 17 39 39 4 20 20 21 22 22 20 23 23 20 41 41 2 21 42 21 42 42 43 44 45 44 45 45 124.6593 115.9663 118.7661 112.2019 120.2777 127.52 105.3567 101.1846 112.3186 110.7983 113.4131 109.1276 109.7306 106.7867 108.9154 112.4501 108.5408 112.3481 107.7041 102.12 112.0102 109.5381 116.4783 108.0158 108.4063 111.0568 127.4764 121.4579 110.5419 130.5749 118.8825 111.2974 111.0387 110.1993 108.2233 107.7709 108.1908 110.6774 110.2413 111.214 108.3055 108.0789 108.2261 109.517 112.842 110.6716 107.5327 107.8776 108.2314 122.7618 117.3927 119.8193 119.118 120.5891 120.2896 120.5121 118.935 120.5511 120.1326 120.2548 119.6089 122.6235 120.3179 117.0475 133.5877 122.6997 103.6895 111.2809 117.4665 131.1846 107.4652 122.0174 130.5129 104.7944 110.9228 108.7794 110.8886 107.8959 113.1717 108.3191 109.6754 109.5451 109.7378 109.7417 109.7995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 19 19 40 40 15 15 40 40 22 24 6 6 24 24 6 6 6 22 22 22 5 5 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 7 7 7 25 25 25 26 26 26 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 7 7 16 16 7 7 11 11 9 9 10 10 4 4 11 11 10 10 37 37 15 15 38 38 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 15 15 15 15 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 11 17 11 17 3 20 3 20 21 21 20 41 20 41 43 44 45 43 44 45 20 23 9 25 26 9 25 26 9 25 26 11 16 11 16 11 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 14 27 11 14 27 11 14 27 10 15 10 15 10 15 34 35 36 34 35 36 34 35 36 9 15 9 15 18 37 18 37 4 17 4 17 18 38 18 38 17 39 17 39 16 39 16 39 21 22 21 22 6 23 6 23 5 41 5 41 1 2 42 1 2 -59.4784 122.3898 129.6075 -48.5242 5.5872 -175.6221 176.2664 -4.9429 -0.7538 179.0499 0.7703 -179.9294 -179.0159 0.2843 178.1704 -62.0813 58.4937 -2.0588 117.6895 -121.7355 0.4442 177.7806 28.3475 -88.6831 152.0149 149.614 32.5833 -86.7187 -87.2725 155.6968 36.3948 -19.8558 161.2255 -140.3505 40.7308 96.9956 -81.9231 -179.8044 -59.1699 60.6921 -65.8353 54.7993 174.6613 56.4845 177.1191 -63.0189 173.4258 -66.774 53.2735 62.8559 -177.3439 -57.2964 -61.9778 57.8224 177.8699 -26.6172 -151.9749 87.7048 90.661 -34.6967 -155.0169 -150.3476 84.2947 -36.0256 14.4044 -165.2622 136.762 -42.9045 -101.0337 79.2998 -52.5799 -172.3233 66.226 -169.6035 70.6532 -50.7975 68.397 -51.3463 -172.797 3.5851 -176.7041 -177.4208 2.2899 178.9463 -1.7037 0.1293 179.4793 -1.611 176.4771 178.7456 -3.1663 179.8719 -0.6048 1.6827 -178.794 -1.6686 179.0393 178.9793 -0.3127 0.7732 -179.9302 -178.7424 0.5542 -154.2479 23.6981 26.932 -155.122 178.2201 1.3607 -0.0011 -176.8604 -178.9161 1.8643 -0.4472 -179.6668 -123.702 120.2888 -1.1181 52.9995 -63.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 678 A 654 A 654 1032 678 88 88 2116.4744248644 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497927293 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.200428 0.000000 4.473832 4.819962 0.000000 3.253661 3.021616 2.277045 0.000000 4.352359 4.371748 4.177551 4.593753 0.000000 3.389202 3.375230 4.586457 4.381889 1.346252 0.000000 7.946043 7.618407 5.012984 4.889494 8.825426 9.027981 0.000000 7.801305 7.187227 4.588282 4.563980 8.023826 8.334203 1.548671 0.000000 6.406613 5.867511 3.135981 3.159604 6.504492 6.805227 2.485924 1.548096 0.000000 6.602881 6.396046 4.307194 3.743569 8.046415 8.069474 1.522597 2.373067 2.404223 0.000000 5.573925 5.265123 3.119023 2.480037 6.672678 6.721515 2.413429 2.386833 1.520502 1.403739 0.000000 9.085390 8.610386 6.501764 6.113465 10.203984 10.332771 1.532197 2.558952 3.804525 2.553416 3.671079 0.000000 8.502025 8.503101 5.110703 5.571619 9.174605 9.514940 1.543465 2.545225 3.247484 2.498138 3.274525 2.515289 0.000000 6.294183 5.314235 3.498482 3.205203 5.855537 6.152010 3.812269 2.553366 1.531616 3.674401 2.595078 4.890740 4.721681 0.000000 4.232271 4.101205 2.840247 1.427605 5.970548 5.800258 3.726047 3.756748 2.651314 2.412222 1.397559 4.874325 4.477058 3.249847 0.000000 6.583636 6.580636 5.093174 4.231347 8.733788 8.586687 2.613097 3.718121 3.728257 1.390535 2.437500 3.115852 3.339798 4.889853 2.805126 0.000000 4.186313 4.362384 3.933599 2.417186 6.867449 6.494922 4.285644 4.720299 3.888762 2.773292 2.421732 5.185509 4.999585 4.573318 1.401367 2.417471 0.000000 5.491966 5.670867 4.938387 3.705343 8.207102 7.880157 3.857901 4.706172 4.306632 2.403823 2.803309 4.463305 4.541615 5.247788 2.425316 1.397630 1.391962 0.000000 3.458250 3.583546 1.240157 1.354764 3.621191 3.728521 5.410005 4.934928 3.405292 4.483072 3.165577 6.795460 5.809137 3.404839 2.464393 5.139616 3.515241 4.741399 0.000000 3.105234 3.176319 2.362165 2.418201 2.204732 2.273216 6.824912 6.204095 4.657450 5.916644 4.567287 8.186673 7.246753 4.274579 3.776760 6.538329 4.686678 6.010634 1.479619 0.000000 2.363123 2.372059 3.702303 3.123660 2.130231 1.332438 7.901931 7.325646 5.804343 6.853328 5.540015 9.175625 8.444285 5.289678 4.528359 7.298764 5.169333 6.557301 2.665678 1.420606 0.000000 4.267155 4.330047 2.893644 3.670433 1.346643 2.235162 7.580871 6.800187 5.282606 6.873551 5.513878 8.996488 7.862816 4.782374 4.949484 7.639571 5.967882 7.242769 2.516633 1.387691 2.208369 0.000000 1.382883 1.394510 4.576956 3.320013 3.532035 2.409546 8.190088 7.789153 6.348983 6.962219 5.777693 9.331236 8.864175 5.909719 4.557129 7.154745 4.831192 6.200124 3.419018 2.646072 1.485013 3.675855 0.000000 5.679785 5.681503 5.380199 6.018083 1.458901 2.433373 10.039569 9.144365 7.666378 9.365742 7.988818 11.433109 10.319458 6.938073 7.376605 10.118709 8.312316 9.640493 4.987467 3.631162 3.521797 2.516922 4.823148 0.000000 8.076394 7.186561 5.292774 4.881753 8.382641 8.603628 2.167913 1.095934 2.162556 2.841054 2.869698 2.605129 3.449021 2.602623 4.115693 4.042686 5.014460 4.984149 5.426889 6.598972 7.596051 7.244682 7.958330 9.506140 0.000000 8.606404 8.023137 4.995959 5.363268 8.377545 8.840916 2.210222 1.092775 2.208449 3.320987 3.324818 3.058870 2.660123 3.031829 4.681454 4.655099 5.707162 5.698003 5.515660 6.720476 7.932588 7.124343 8.545554 9.382287 1.767376 0.000000 6.506468 6.242121 2.584817 3.397727 6.199481 6.672125 2.953073 2.175367 1.095854 2.978268 2.131547 4.411267 3.183589 2.146318 3.076755 4.257799 4.329562 4.803705 3.227723 4.467286 5.763604 4.896436 6.495907 7.282132 3.035303 2.414347 0.000000 9.381543 9.086856 7.005903 6.596175 10.839744 10.913760 2.182273 3.514407 4.604382 2.872173 4.195736 1.094064 2.742267 5.799620 5.252979 2.971643 5.302450 4.337572 7.319728 8.753672 9.708682 9.630065 9.770800 12.110117 3.660184 4.010206 5.128596 0.000000 8.951092 8.258564 6.771961 6.040277 10.208298 10.237547 2.178843 2.812598 3.957267 2.783937 3.758174 1.093807 3.478258 4.776735 4.843487 3.239869 5.108888 4.433402 6.875460 8.195721 9.068404 9.074499 9.116900 11.461333 2.439371 3.484609 4.772609 1.772528 0.000000 9.992749 9.458656 7.096681 6.918931 10.775319 11.006256 2.168802 2.812135 4.274572 3.491609 4.468380 1.094519 2.778927 5.277244 5.763978 4.178449 6.201442 5.535375 7.485067 8.849581 9.907988 9.541893 10.169707 11.932243 2.823790 2.929045 4.780268 1.768026 1.772532 0.000000 8.728049 8.908690 5.659687 6.019533 9.800883 10.062856 2.184426 3.498102 4.114654 2.769849 3.790837 2.780047 1.094037 5.621267 4.809856 3.146793 5.039994 4.345435 6.334965 7.802680 8.939172 8.506167 9.242008 10.991923 4.304339 3.725985 4.073081 2.556953 3.771876 3.169362 0.000000 9.487689 9.400088 5.869310 6.474794 9.845718 10.281524 2.179272 2.844110 3.829183 3.454980 4.171888 2.740052 1.094527 5.178027 5.452391 4.335626 6.054248 5.592288 6.631130 8.022404 9.270906 8.518362 9.776401 10.911531 3.669939 2.557903 3.710431 3.043360 3.764063 2.552553 1.774009 0.000000 7.941169 8.087988 4.253780 5.080184 8.353876 8.772962 2.191027 2.750664 2.957599 2.732919 3.082525 3.477614 1.093840 4.442461 4.165454 3.663898 4.834116 4.633789 5.097485 6.501943 7.762158 7.024444 8.300676 9.456559 3.805841 2.798507 2.556958 3.766688 4.334254 3.770881 1.770915 1.772961 0.000000 7.265794 6.233383 4.180225 4.240631 6.291888 6.750474 4.209755 2.731694 2.159443 4.422223 3.508402 5.189696 5.006433 1.094288 4.306593 5.724268 5.632470 6.227431 4.249360 4.983979 6.040446 5.236642 6.792672 7.207045 2.719411 2.828871 2.527316 6.185055 5.121751 5.356166 6.009257 5.242305 4.747537 0.000000 5.544910 4.602397 2.906437 2.698619 4.769176 5.089454 4.644948 3.515176 2.198209 4.273814 2.981339 5.835097 5.413711 1.090604 3.213403 5.381198 4.578861 5.496902 2.636417 3.276110 4.295196 3.729526 5.052102 5.862128 3.672962 3.956530 2.465849 6.676592 5.744316 6.283404 6.262852 5.948013 4.958328 1.762365 0.000000 6.338846 5.077387 4.275023 3.383034 6.340964 6.440424 4.000282 2.857349 2.174232 3.745616 2.806761 4.819179 5.178018 1.094489 3.335444 4.814279 4.490964 5.112006 3.930893 4.730730 5.521335 5.400597 5.907759 7.469774 2.503531 3.524327 3.060758 5.730599 4.462996 5.275621 6.002927 5.664831 5.085389 1.769383 1.770369 0.000000 7.576090 7.602701 6.084645 5.315576 9.806994 9.666347 2.882069 4.233820 4.556705 2.155029 3.419931 2.915448 3.448325 5.770423 3.889480 1.084392 3.401087 2.158264 6.202803 7.613157 8.375758 8.697011 8.196689 11.185471 4.510880 5.076870 5.065858 2.407279 3.119532 3.947637 2.992472 4.328923 4.008290 6.518311 6.354629 5.664406 0.000000 3.383341 3.821430 4.283338 2.602507 6.655624 6.103493 5.368513 5.739577 4.785795 3.857832 3.397442 6.250538 6.040766 5.284754 2.147307 3.403889 1.084603 2.156092 3.663246 4.574817 4.782588 5.924032 4.196882 8.110793 5.998944 6.717808 5.168259 6.333904 6.124101 7.275818 6.042677 7.104564 5.806976 6.370450 5.110499 5.167860 4.302351 0.000000 5.823062 6.158043 5.854475 4.562380 8.960399 8.527023 4.760365 5.723081 5.389271 3.390435 3.887370 5.166256 5.365230 6.305051 3.403995 2.157723 2.145759 1.084184 5.610021 6.794702 7.200526 8.070252 6.667975 10.406339 5.956237 6.709359 5.872637 4.856065 5.102204 6.250140 4.997750 6.402226 5.516324 7.293416 6.528182 6.109928 2.490833 2.478975 0.000000 2.708974 2.065661 3.166233 1.011299 4.555666 4.071470 5.627457 5.282322 3.944541 4.416031 3.235702 6.722890 6.444830 3.728111 2.079673 4.743887 2.683702 4.028029 2.043712 2.552688 2.777602 3.890679 2.616396 5.995315 5.433820 6.134235 4.312574 7.198209 6.508104 7.565677 6.862852 7.353285 6.028107 4.762967 3.168850 3.661891 5.810915 2.554724 4.750669 0.000000 5.227504 5.302877 2.858145 4.183914 2.124635 3.249007 7.454875 6.604163 5.158999 6.939663 5.621997 8.907791 7.591460 4.727308 5.299731 7.832872 6.428499 7.607899 2.918590 2.242880 3.273289 1.077790 4.724035 2.817117 7.133217 6.768464 4.598788 9.574697 9.080508 9.350703 8.295091 8.142711 6.695503 5.001466 3.749663 5.511578 8.853373 6.531752 8.497768 4.597423 0.000000 2.016227 2.015240 5.593968 4.402460 3.844583 2.534358 9.260941 8.839669 7.404239 8.022658 6.851005 10.374858 9.951614 6.881606 5.622126 8.168434 5.813753 7.157108 4.461660 3.520085 2.158910 4.320571 1.088110 4.925092 8.967423 9.591860 7.554329 10.810613 10.121095 11.218624 10.320875 10.863318 9.385959 7.724050 5.998406 6.833757 9.194597 5.093430 7.544066 3.655569 5.397195 0.000000 6.371680 6.404950 5.277483 6.277774 2.075882 3.311539 9.887932 8.945127 7.521560 9.355304 8.002320 11.311510 10.053126 6.845789 7.552851 10.207024 8.588348 9.858975 5.122869 3.949360 4.197821 2.621472 5.605765 1.087790 9.372738 9.061310 7.019187 12.012806 11.417688 11.729736 10.767543 10.562169 9.149686 6.987718 5.815255 7.502664 11.250373 8.505016 10.683967 6.415912 2.476130 5.843575 0.000000 6.134255 5.787182 6.075045 6.459633 2.094616 2.749746 10.486046 9.493661 8.052219 9.835082 8.436359 11.817743 10.886982 7.142427 7.843368 10.616446 8.802188 10.144194 5.564659 4.186497 3.908812 3.196052 5.089588 1.090033 9.743602 9.737508 7.773790 12.549334 11.761741 12.297774 11.607743 11.454274 10.081463 7.350608 6.077827 7.569768 11.691738 8.597757 10.919342 6.323891 3.537074 5.073324 1.781106 0.000000 5.790095 6.099007 5.965369 6.613193 2.092865 2.723956 10.793043 9.993015 8.487786 10.041344 8.688834 12.210090 11.011542 7.859145 7.972802 10.701641 8.790842 10.129860 5.581353 4.203010 3.904609 3.215385 5.057644 1.089870 10.397563 10.259091 8.070247 12.829609 12.262463 12.751313 11.617152 11.645845 10.115906 8.190169 6.778418 8.386742 11.764180 8.487136 10.825528 6.555938 3.570477 5.006740 1.781014 1.783482 0.000000 C18H21F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8686,2.61,-.5368;-2.5885,2.0757,1.5793;-.4868,-1.0777,-1.3993;-.3823,.6163,.1188;-4.4847,-1.42,-.2364;-4.6954,-.155,.1732;4.3116,-.7488,.0137;3.4594,-1.7379,.8466;1.9774,-1.4492,.5043;3.3477,.4207,-.1331;2.0235,.0145,.0952;5.6208,-.3742,.7161;4.6176,-1.3303,-1.3829;1.0409,-1.8053,1.6627;.9944,.9461,-.0661;3.6562,1.7345,-.4681;1.3016,2.2758,-.3848;2.6229,2.6693,-.5765;-1.0489,-.3304,-.5846;-2.499,-.4658,-.3239;-3.5005,.4331,.1312;-3.1949,-1.6446,-.5517;-3.4329,1.873,.4882;-5.5916,-2.3686,-.2941;3.6173,-1.5333,1.9116;3.7325,-2.7801,.6643;1.6825,-2.037,-.3723;6.2076,.3271,.1154;5.4265,.0876,1.6884;6.2318,-1.2677,.8782;5.1183,-.5866,-2.0099;5.2727,-2.2027,-1.2947;3.7006,-1.6412,-1.8918;1.2304,-2.8344,1.9829;-.0132,-1.7342,1.3921;1.2195,-1.1485,2.5198;4.685,2.0348,-.6332;.4929,2.9912,-.4872;2.8441,3.7021,-.8215;-.9074,1.2318,.7254;-2.8505,-2.6049,-.8995;-4.4036,2.2995,.7329;-5.2129,-3.313,-.6785;-6.0013,-2.5156,.7053;-6.3663,-1.985,-.9579; 0.4804545 0.1309150 0.1127993 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 654 RedAO= T EigKep= 1.96D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 5.78D-07 NBFU= 650 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= 675 675 675 675 675 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.12354829955 -1138.12354830 1 1.133454156063e+03 -6.892683182781e+03 2.504667577898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13985 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.95D-14 1.00D-09 XBig12= 2.76D+02 6.05D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.95D-14 1.00D-09 XBig12= 5.21D+01 1.44D+00. 135 vectors produced by pass 2 Test12= 4.95D-14 1.00D-09 XBig12= 4.41D-01 6.52D-02. 135 vectors produced by pass 3 Test12= 4.95D-14 1.00D-09 XBig12= 1.46D-03 3.62D-03. 135 vectors produced by pass 4 Test12= 4.95D-14 1.00D-09 XBig12= 3.67D-06 1.05D-04. 119 vectors produced by pass 5 Test12= 4.95D-14 1.00D-09 XBig12= 6.96D-09 4.45D-06. 43 vectors produced by pass 6 Test12= 4.95D-14 1.00D-09 XBig12= 9.82D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 4.95D-14 1.00D-09 XBig12= 1.24D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 840 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.710 18.442 367.226 -11.913 3.906 256.865 401.407 13.746 379.128 -14.727 8.721 267.880 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41477.100S 2021-12-25T00:04:40.000 -24.70436 -24.70170 -19.10581 -14.41510 -14.35760 -14.35382 -10.35119 -10.29772 -10.22762 -10.22603 -10.21973 -10.20850 -10.19876 -10.17966 -10.17890 -10.17525 -10.17456 -10.17413 -10.17254 -10.17105 -10.15484 -10.15118 -10.15057 -10.14956 -1.26715 -1.21002 -1.08016 -1.05481 -0.94742 -0.87648 -0.87257 -0.82454 -0.81564 -0.78037 -0.75875 -0.74303 -0.72969 -0.70205 -0.68125 -0.67785 -0.65565 -0.62630 -0.61699 -0.60485 -0.59504 -0.57579 -0.56476 -0.56125 -0.55630 -0.54759 -0.51523 -0.50034 -0.49304 -0.48861 -0.47881 -0.47492 -0.45769 -0.45248 -0.44730 -0.44146 -0.43884 -0.43241 -0.43004 -0.42370 -0.42036 -0.41748 -0.40887 -0.40210 -0.39846 -0.39015 -0.38828 -0.38104 -0.37013 -0.36904 -0.36271 -0.34973 -0.34405 -0.33360 -0.32935 -0.32127 -0.31950 -0.30815 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0.36024 0.36247 0.36679 0.37009 0.37074 0.37700 0.37911 0.38624 0.39082 0.39584 0.40219 0.40773 0.41400 0.41958 0.42432 0.43903 0.44402 0.44859 0.45086 0.45453 0.46331 0.46892 0.47254 0.47658 0.48224 0.48450 0.49370 0.49500 0.51053 0.51639 0.51788 0.52505 0.53197 0.53698 0.54273 0.54983 0.55448 0.55793 0.56183 0.57099 0.57583 0.57992 0.58962 0.59540 0.60318 0.60633 0.61260 0.61584 0.62007 0.62384 0.63158 0.63354 0.63729 0.64422 0.64974 0.65319 0.65924 0.66971 0.67276 0.67748 0.68399 0.68791 0.68940 0.69735 0.70147 0.70326 0.70627 0.70961 0.71232 0.71490 0.71988 0.72746 0.73592 0.73767 0.74009 0.74586 0.75017 0.75691 0.75899 0.76391 0.77005 0.77820 0.77963 0.78674 0.78748 0.79714 0.80332 0.80616 0.81018 0.81763 0.82235 0.83064 0.85350 0.85618 0.85812 0.86154 0.86914 0.87420 0.88557 0.89669 0.89694 0.90026 0.90505 0.91468 0.91871 0.92420 0.92675 0.93615 0.94897 0.95975 0.97427 0.98468 0.99310 1.00227 1.00715 1.01225 1.02989 1.03423 1.04602 1.05221 1.06203 1.06934 1.07248 1.08371 1.09553 1.10068 1.10716 1.11556 1.13027 1.13631 1.14450 1.16527 1.17905 1.18549 1.19901 1.20748 1.22434 1.23265 1.24216 1.24897 1.27039 1.28030 1.28663 1.29835 1.30661 1.31252 1.32793 1.33581 1.35282 1.36698 1.37106 1.38590 1.41084 1.42440 1.43448 1.43820 1.44644 1.45160 1.46158 1.46690 1.47171 1.48486 1.48993 1.50212 1.50393 1.51174 1.51734 1.51958 1.52513 1.53152 1.53744 1.53810 1.54209 1.54779 1.55419 1.56024 1.56393 1.56915 1.57427 1.57699 1.58426 1.59736 1.60081 1.61174 1.61377 1.61820 1.62912 1.63416 1.64187 1.64486 1.65128 1.65785 1.66116 1.67091 1.67435 1.67536 1.69601 1.70059 1.70447 1.71020 1.71357 1.71911 1.73529 1.73764 1.74340 1.75321 1.76167 1.76914 1.77130 1.78296 1.79533 1.79926 1.81038 1.82021 1.82600 1.83098 1.83975 1.84831 1.86047 1.86714 1.87972 1.88767 1.88913 1.89933 1.91418 1.92393 1.93351 1.93861 1.94308 1.94954 1.96170 1.96615 1.97352 1.98266 1.99255 2.00302 2.01843 2.03845 2.04512 2.04872 2.05546 2.06250 2.06715 2.07283 2.07639 2.08499 2.11174 2.13067 2.13488 2.14703 2.15329 2.16775 2.18254 2.18871 2.19642 2.20360 2.20529 2.21016 2.23286 2.23969 2.25847 2.26970 2.28938 2.30570 2.31579 2.33358 2.35278 2.37455 2.39341 2.40118 2.40665 2.42103 2.43692 2.44164 2.45894 2.47197 2.47773 2.48416 2.49209 2.50773 2.51156 2.52054 2.52627 2.53600 2.53945 2.54314 2.55463 2.56069 2.57047 2.57304 2.58532 2.58993 2.59391 2.61550 2.61852 2.62379 2.64400 2.65371 2.66524 2.67875 2.69666 2.70609 2.71400 2.71873 2.72257 2.72622 2.73102 2.73288 2.74525 2.75484 2.75814 2.77307 2.77900 2.78061 2.78625 2.80136 2.80689 2.81635 2.82878 2.85056 2.86848 2.87235 2.87897 2.88490 2.89151 2.90243 2.91926 2.92201 2.93409 2.93969 2.95589 2.96031 2.98289 2.98757 3.01669 3.02156 3.02423 3.03218 3.04001 3.04845 3.06557 3.07847 3.08712 3.10160 3.14533 3.15478 3.18864 3.21045 3.23071 3.23765 3.24421 3.25947 3.28888 3.30046 3.34186 3.37742 3.37900 3.41791 3.43579 3.45886 3.46406 3.49702 3.54539 3.55968 3.60510 3.61127 3.68147 3.68470 3.71725 3.73263 3.74829 3.76884 3.77134 3.77845 3.79163 3.80208 3.81665 3.82389 3.82742 3.83885 3.84309 3.84979 3.85214 3.85386 3.86948 3.89804 3.95389 3.97707 4.00436 4.00732 4.04783 4.05524 4.07850 4.09238 4.13179 4.16098 4.21674 4.25980 4.29361 4.31596 4.33747 4.37612 4.44467 4.46207 4.60020 4.76227 4.86696 4.87380 4.89453 4.98673 5.09522 5.13692 5.27826 5.43781 5.81365 6.35344 6.38662 6.41361 6.47038 6.56902 6.65676 23.59683 23.65974 23.76136 23.84891 23.88846 23.89242 23.93189 23.94156 23.95611 23.96223 23.97947 23.98942 23.99922 24.01830 24.08154 24.10086 24.11088 24.18927 35.50207 35.57073 35.65684 50.04080 66.75786 66.83074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.119485 -0.127396 -0.435346 -0.046299 0.088123 -0.166498 1.122501 -1.110105 0.445021 0.339008 -0.096786 -0.662849 -0.640497 -0.723863 0.108808 -0.469908 -0.035207 -0.546811 -0.403042 1.101846 -0.815139 -0.158743 -0.142754 -0.293746 0.158596 0.172207 0.188822 0.150473 0.150856 0.155006 0.153956 0.152932 0.154611 0.154971 0.168262 0.158251 0.153335 0.165973 0.163983 0.351739 0.191948 0.251816 0.187356 0.202837 0.201237 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O N N N C C C C C C C C C C C C C C C C C C -0.119485 -0.127396 -0.435346 0.305440 0.088123 -0.166498 1.122501 -0.779302 0.633843 0.339008 -0.096786 -0.206513 -0.178998 -0.242379 0.108808 -0.316573 0.130766 -0.382828 -0.403042 1.101846 -0.815139 0.033205 0.109062 0.297684 -0.00000 -1.47663597e+00 -1.18258124e+00 9.45160151e-01 4.05710477e+02 1.84417340e+01 3.67225600e+02 -1.19129288e+01 3.90617142e+00 2.56865091e+02 -2.8349 -0.0008 0.0003 0.0007 5.2732 6.8203 21.8531 26.4373 39.5775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6225 26.3764 39.5382 52.5929 71.7444 79.2817 93.9625 99.5245 112.5057 134.1523 139.8671 166.5262 190.7111 214.2593 219.6310 244.9416 248.1042 255.8872 274.5656 278.7373 295.9370 321.5310 328.9562 354.7863 369.2098 406.6163 417.2827 438.4669 446.3882 502.3752 527.8747 535.5625 549.2355 555.1908 564.3139 576.3746 598.5246 623.7637 634.7596 662.1398 721.6029 733.4021 758.9929 772.1405 773.8241 802.2829 815.3277 851.1119 874.5671 889.6418 910.0713 925.7701 926.5444 937.2810 952.9550 957.2836 991.1938 997.0368 1015.6852 1019.9547 1029.4069 1056.6076 1068.2970 1090.9264 1095.5453 1110.1905 1143.7763 1149.8949 1152.1465 1179.1310 1183.4356 1191.7180 1206.3367 1227.6008 1245.9483 1263.6861 1278.4192 1288.3108 1312.5009 1320.3591 1325.1696 1349.1922 1355.4716 1359.0670 1359.6701 1392.5469 1404.0427 1408.4616 1422.5893 1444.5873 1461.8970 1465.0627 1470.8671 1473.7797 1475.4345 1477.5507 1482.7838 1485.0917 1487.1706 1490.0191 1497.0096 1504.3380 1516.0152 1539.7627 1571.1263 1615.5525 1629.3843 1638.1396 3013.1224 3015.2203 3020.2654 3021.4747 3026.2161 3067.0047 3076.4171 3079.2123 3080.3566 3082.4182 3085.5119 3086.2870 3112.8164 3141.8057 3153.7495 3167.4438 3170.7945 3176.4955 3189.2732 3273.5907 3594.1615 5.1075 5.2757 4.2572 8.5599 1.2420 4.9480 5.4769 2.6632 4.4135 5.5627 3.1887 6.1367 5.2086 1.6791 3.4496 2.7497 1.4589 1.4479 1.9282 3.2859 1.3976 2.7684 3.0066 7.2622 3.2941 3.8903 3.8719 4.3752 3.8980 4.2048 3.7556 1.4016 3.0388 4.1312 5.0975 5.1479 3.2512 4.5813 4.2616 4.6395 8.8478 5.8601 2.3174 2.3021 4.8255 4.4250 2.9976 2.5137 1.6084 3.7968 2.0665 1.5936 1.6690 8.0451 1.6362 2.2465 1.4665 1.8994 1.4792 6.5764 1.7139 6.6836 1.7366 1.5709 1.8929 2.1487 2.1613 1.3287 2.1893 1.4018 2.3273 2.2814 2.0362 2.2352 2.5408 1.9358 2.1011 2.5178 1.7906 2.0891 1.8618 4.7185 1.1319 1.6311 1.9015 1.2344 1.2298 1.2228 3.3112 1.7158 2.3208 1.0517 1.0461 1.4607 1.0672 1.0826 1.0834 1.1253 1.0569 1.1339 2.0770 3.1067 2.4009 2.8114 5.1726 4.6672 8.7155 5.2923 1.0371 1.0511 1.0560 1.0538 1.0548 1.0325 1.1009 1.1024 1.1018 1.1019 1.1029 1.1024 1.0979 1.1073 1.0908 1.0870 1.1055 1.0915 1.0971 1.1006 1.0779 0.0014 0.0022 0.0039 0.0139 0.0038 0.0183 0.0285 0.0155 0.0329 0.0590 0.0368 0.1003 0.1116 0.0454 0.0980 0.0972 0.0529 0.0559 0.0856 0.1504 0.0721 0.1686 0.1917 0.5386 0.2646 0.3790 0.3972 0.4956 0.4576 0.6252 0.6166 0.2369 0.5401 0.7503 0.9564 1.0076 0.6862 1.0502 1.0117 1.1985 2.7145 1.8571 0.7865 0.8087 1.7025 1.6781 1.1741 1.0729 0.7248 1.7705 1.0084 0.8047 0.8442 4.1641 0.8755 1.2129 0.8489 1.1125 0.8991 4.0309 1.0701 4.3963 1.1677 1.1015 1.3386 1.5604 1.6659 1.0351 1.7123 1.1483 1.9204 1.9090 1.7459 1.9846 2.3239 1.8213 2.0232 2.4621 1.8174 2.1458 1.9263 5.0606 1.2253 1.7751 2.0711 1.4104 1.4284 1.4292 3.9482 2.1096 2.9222 1.3300 1.3335 1.8693 1.3688 1.3925 1.4034 1.4622 1.3773 1.4833 2.7424 4.1422 3.2510 3.9272 7.5228 7.1771 13.6329 8.3675 5.5478 5.6304 5.6753 5.6679 5.6914 5.7225 6.1389 6.1586 6.1595 6.1687 6.1866 6.1866 6.2681 6.4396 6.3924 6.4252 6.5484 6.4887 6.5749 6.9492 8.2043 1.2727 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction inpyrfluxam CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 678 A 654 A 654 1032 678 88 88 2116.4744248644 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497927293 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.200428 0.000000 4.473832 4.819962 0.000000 3.253661 3.021616 2.277045 0.000000 4.352359 4.371748 4.177551 4.593753 0.000000 3.389202 3.375230 4.586457 4.381889 1.346252 0.000000 7.946043 7.618407 5.012984 4.889494 8.825426 9.027981 0.000000 7.801305 7.187227 4.588282 4.563980 8.023826 8.334203 1.548671 0.000000 6.406613 5.867511 3.135981 3.159604 6.504492 6.805227 2.485924 1.548096 0.000000 6.602881 6.396046 4.307194 3.743569 8.046415 8.069474 1.522597 2.373067 2.404223 0.000000 5.573925 5.265123 3.119023 2.480037 6.672678 6.721515 2.413429 2.386833 1.520502 1.403739 0.000000 9.085390 8.610386 6.501764 6.113465 10.203984 10.332771 1.532197 2.558952 3.804525 2.553416 3.671079 0.000000 8.502025 8.503101 5.110703 5.571619 9.174605 9.514940 1.543465 2.545225 3.247484 2.498138 3.274525 2.515289 0.000000 6.294183 5.314235 3.498482 3.205203 5.855537 6.152010 3.812269 2.553366 1.531616 3.674401 2.595078 4.890740 4.721681 0.000000 4.232271 4.101205 2.840247 1.427605 5.970548 5.800258 3.726047 3.756748 2.651314 2.412222 1.397559 4.874325 4.477058 3.249847 0.000000 6.583636 6.580636 5.093174 4.231347 8.733788 8.586687 2.613097 3.718121 3.728257 1.390535 2.437500 3.115852 3.339798 4.889853 2.805126 0.000000 4.186313 4.362384 3.933599 2.417186 6.867449 6.494922 4.285644 4.720299 3.888762 2.773292 2.421732 5.185509 4.999585 4.573318 1.401367 2.417471 0.000000 5.491966 5.670867 4.938387 3.705343 8.207102 7.880157 3.857901 4.706172 4.306632 2.403823 2.803309 4.463305 4.541615 5.247788 2.425316 1.397630 1.391962 0.000000 3.458250 3.583546 1.240157 1.354764 3.621191 3.728521 5.410005 4.934928 3.405292 4.483072 3.165577 6.795460 5.809137 3.404839 2.464393 5.139616 3.515241 4.741399 0.000000 3.105234 3.176319 2.362165 2.418201 2.204732 2.273216 6.824912 6.204095 4.657450 5.916644 4.567287 8.186673 7.246753 4.274579 3.776760 6.538329 4.686678 6.010634 1.479619 0.000000 2.363123 2.372059 3.702303 3.123660 2.130231 1.332438 7.901931 7.325646 5.804343 6.853328 5.540015 9.175625 8.444285 5.289678 4.528359 7.298764 5.169333 6.557301 2.665678 1.420606 0.000000 4.267155 4.330047 2.893644 3.670433 1.346643 2.235162 7.580871 6.800187 5.282606 6.873551 5.513878 8.996488 7.862816 4.782374 4.949484 7.639571 5.967882 7.242769 2.516633 1.387691 2.208369 0.000000 1.382883 1.394510 4.576956 3.320013 3.532035 2.409546 8.190088 7.789153 6.348983 6.962219 5.777693 9.331236 8.864175 5.909719 4.557129 7.154745 4.831192 6.200124 3.419018 2.646072 1.485013 3.675855 0.000000 5.679785 5.681503 5.380199 6.018083 1.458901 2.433373 10.039569 9.144365 7.666378 9.365742 7.988818 11.433109 10.319458 6.938073 7.376605 10.118709 8.312316 9.640493 4.987467 3.631162 3.521797 2.516922 4.823148 0.000000 8.076394 7.186561 5.292774 4.881753 8.382641 8.603628 2.167913 1.095934 2.162556 2.841054 2.869698 2.605129 3.449021 2.602623 4.115693 4.042686 5.014460 4.984149 5.426889 6.598972 7.596051 7.244682 7.958330 9.506140 0.000000 8.606404 8.023137 4.995959 5.363268 8.377545 8.840916 2.210222 1.092775 2.208449 3.320987 3.324818 3.058870 2.660123 3.031829 4.681454 4.655099 5.707162 5.698003 5.515660 6.720476 7.932588 7.124343 8.545554 9.382287 1.767376 0.000000 6.506468 6.242121 2.584817 3.397727 6.199481 6.672125 2.953073 2.175367 1.095854 2.978268 2.131547 4.411267 3.183589 2.146318 3.076755 4.257799 4.329562 4.803705 3.227723 4.467286 5.763604 4.896436 6.495907 7.282132 3.035303 2.414347 0.000000 9.381543 9.086856 7.005903 6.596175 10.839744 10.913760 2.182273 3.514407 4.604382 2.872173 4.195736 1.094064 2.742267 5.799620 5.252979 2.971643 5.302450 4.337572 7.319728 8.753672 9.708682 9.630065 9.770800 12.110117 3.660184 4.010206 5.128596 0.000000 8.951092 8.258564 6.771961 6.040277 10.208298 10.237547 2.178843 2.812598 3.957267 2.783937 3.758174 1.093807 3.478258 4.776735 4.843487 3.239869 5.108888 4.433402 6.875460 8.195721 9.068404 9.074499 9.116900 11.461333 2.439371 3.484609 4.772609 1.772528 0.000000 9.992749 9.458656 7.096681 6.918931 10.775319 11.006256 2.168802 2.812135 4.274572 3.491609 4.468380 1.094519 2.778927 5.277244 5.763978 4.178449 6.201442 5.535375 7.485067 8.849581 9.907988 9.541893 10.169707 11.932243 2.823790 2.929045 4.780268 1.768026 1.772532 0.000000 8.728049 8.908690 5.659687 6.019533 9.800883 10.062856 2.184426 3.498102 4.114654 2.769849 3.790837 2.780047 1.094037 5.621267 4.809856 3.146793 5.039994 4.345435 6.334965 7.802680 8.939172 8.506167 9.242008 10.991923 4.304339 3.725985 4.073081 2.556953 3.771876 3.169362 0.000000 9.487689 9.400088 5.869310 6.474794 9.845718 10.281524 2.179272 2.844110 3.829183 3.454980 4.171888 2.740052 1.094527 5.178027 5.452391 4.335626 6.054248 5.592288 6.631130 8.022404 9.270906 8.518362 9.776401 10.911531 3.669939 2.557903 3.710431 3.043360 3.764063 2.552553 1.774009 0.000000 7.941169 8.087988 4.253780 5.080184 8.353876 8.772962 2.191027 2.750664 2.957599 2.732919 3.082525 3.477614 1.093840 4.442461 4.165454 3.663898 4.834116 4.633789 5.097485 6.501943 7.762158 7.024444 8.300676 9.456559 3.805841 2.798507 2.556958 3.766688 4.334254 3.770881 1.770915 1.772961 0.000000 7.265794 6.233383 4.180225 4.240631 6.291888 6.750474 4.209755 2.731694 2.159443 4.422223 3.508402 5.189696 5.006433 1.094288 4.306593 5.724268 5.632470 6.227431 4.249360 4.983979 6.040446 5.236642 6.792672 7.207045 2.719411 2.828871 2.527316 6.185055 5.121751 5.356166 6.009257 5.242305 4.747537 0.000000 5.544910 4.602397 2.906437 2.698619 4.769176 5.089454 4.644948 3.515176 2.198209 4.273814 2.981339 5.835097 5.413711 1.090604 3.213403 5.381198 4.578861 5.496902 2.636417 3.276110 4.295196 3.729526 5.052102 5.862128 3.672962 3.956530 2.465849 6.676592 5.744316 6.283404 6.262852 5.948013 4.958328 1.762365 0.000000 6.338846 5.077387 4.275023 3.383034 6.340964 6.440424 4.000282 2.857349 2.174232 3.745616 2.806761 4.819179 5.178018 1.094489 3.335444 4.814279 4.490964 5.112006 3.930893 4.730730 5.521335 5.400597 5.907759 7.469774 2.503531 3.524327 3.060758 5.730599 4.462996 5.275621 6.002927 5.664831 5.085389 1.769383 1.770369 0.000000 7.576090 7.602701 6.084645 5.315576 9.806994 9.666347 2.882069 4.233820 4.556705 2.155029 3.419931 2.915448 3.448325 5.770423 3.889480 1.084392 3.401087 2.158264 6.202803 7.613157 8.375758 8.697011 8.196689 11.185471 4.510880 5.076870 5.065858 2.407279 3.119532 3.947637 2.992472 4.328923 4.008290 6.518311 6.354629 5.664406 0.000000 3.383341 3.821430 4.283338 2.602507 6.655624 6.103493 5.368513 5.739577 4.785795 3.857832 3.397442 6.250538 6.040766 5.284754 2.147307 3.403889 1.084603 2.156092 3.663246 4.574817 4.782588 5.924032 4.196882 8.110793 5.998944 6.717808 5.168259 6.333904 6.124101 7.275818 6.042677 7.104564 5.806976 6.370450 5.110499 5.167860 4.302351 0.000000 5.823062 6.158043 5.854475 4.562380 8.960399 8.527023 4.760365 5.723081 5.389271 3.390435 3.887370 5.166256 5.365230 6.305051 3.403995 2.157723 2.145759 1.084184 5.610021 6.794702 7.200526 8.070252 6.667975 10.406339 5.956237 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6.323891 3.537074 5.073324 1.781106 0.000000 5.790095 6.099007 5.965369 6.613193 2.092865 2.723956 10.793043 9.993015 8.487786 10.041344 8.688834 12.210090 11.011542 7.859145 7.972802 10.701641 8.790842 10.129860 5.581353 4.203010 3.904609 3.215385 5.057644 1.089870 10.397563 10.259091 8.070247 12.829609 12.262463 12.751313 11.617152 11.645845 10.115906 8.190169 6.778418 8.386742 11.764180 8.487136 10.825528 6.555938 3.570477 5.006740 1.781014 1.783482 0.000000 C18H21F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8686,2.61,-.5368;-2.5885,2.0757,1.5793;-.4868,-1.0777,-1.3993;-.3823,.6163,.1188;-4.4847,-1.42,-.2364;-4.6954,-.155,.1732;4.3116,-.7488,.0137;3.4594,-1.7379,.8466;1.9774,-1.4492,.5043;3.3477,.4207,-.1331;2.0235,.0145,.0952;5.6208,-.3742,.7161;4.6176,-1.3303,-1.3829;1.0409,-1.8053,1.6627;.9944,.9461,-.0661;3.6562,1.7345,-.4681;1.3016,2.2758,-.3848;2.6229,2.6693,-.5765;-1.0489,-.3304,-.5846;-2.499,-.4658,-.3239;-3.5005,.4331,.1312;-3.1949,-1.6446,-.5517;-3.4329,1.873,.4882;-5.5916,-2.3686,-.2941;3.6173,-1.5333,1.9116;3.7325,-2.7801,.6643;1.6825,-2.037,-.3723;6.2076,.3271,.1154;5.4265,.0876,1.6884;6.2318,-1.2677,.8782;5.1183,-.5866,-2.0099;5.2727,-2.2027,-1.2947;3.7006,-1.6412,-1.8918;1.2304,-2.8344,1.9829;-.0132,-1.7342,1.3921;1.2195,-1.1485,2.5198;4.685,2.0348,-.6332;.4929,2.9912,-.4872;2.8441,3.7021,-.8215;-.9074,1.2318,.7254;-2.8505,-2.6049,-.8995;-4.4036,2.2995,.7329;-5.2129,-3.313,-.6785;-6.0013,-2.5156,.7053;-6.3663,-1.985,-.9579; 0.4804545 0.1309150 0.1127993 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 654 RedAO= T EigKep= 1.96D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 5.78D-07 NBFU= 650 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= 672 672 672 672 672 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.12354829958 -1138.12354830 1 1.133454159020e+03 -6.892683183739e+03 2.504667575898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.47773 2.48416 2.49209 2.50773 2.51156 2.52054 2.52627 2.53600 2.53945 2.54314 2.55463 2.56069 2.57047 2.57304 2.58532 2.58993 2.59391 2.61550 2.61852 2.62379 2.64400 2.65371 2.66524 2.67875 2.69666 2.70609 2.71400 2.71873 2.72257 2.72622 2.73102 2.73288 2.74525 2.75484 2.75814 2.77307 2.77900 2.78061 2.78625 2.80136 2.80689 2.81635 2.82878 2.85056 2.86848 2.87235 2.87897 2.88490 2.89151 2.90243 2.91926 2.92201 2.93409 2.93969 2.95589 2.96031 2.98289 2.98757 3.01669 3.02156 3.02423 3.03218 3.04001 3.04845 3.06557 3.07847 3.08712 3.10160 3.14533 3.15478 3.18864 3.21045 3.23071 3.23765 3.24421 3.25947 3.28888 3.30046 3.34186 3.37742 3.37900 3.41791 3.43579 3.45886 3.46406 3.49702 3.54539 3.55968 3.60510 3.61127 3.68147 3.68470 3.71725 3.73263 3.74829 3.76884 3.77134 3.77845 3.79163 3.80208 3.81665 3.82389 3.82742 3.83885 3.84309 3.84979 3.85214 3.85386 3.86948 3.89804 3.95389 3.97707 4.00436 4.00732 4.04783 4.05524 4.07850 4.09238 4.13179 4.16098 4.21674 4.25980 4.29361 4.31596 4.33747 4.37612 4.44467 4.46207 4.60020 4.76227 4.86696 4.87380 4.89453 4.98673 5.09522 5.13692 5.27826 5.43781 5.81365 6.35344 6.38662 6.41361 6.47038 6.56902 6.65676 23.59683 23.65974 23.76136 23.84891 23.88846 23.89242 23.93189 23.94156 23.95611 23.96223 23.97947 23.98942 23.99922 24.01830 24.08154 24.10086 24.11088 24.18927 35.50207 35.57073 35.65684 50.04080 66.75786 66.83074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.119485 -0.127396 -0.435346 -0.046299 0.088123 -0.166499 1.122501 -1.110105 0.445021 0.339008 -0.096787 -0.662849 -0.640497 -0.723863 0.108808 -0.469908 -0.035207 -0.546811 -0.403042 1.101847 -0.815139 -0.158743 -0.142754 -0.293747 0.158596 0.172207 0.188822 0.150473 0.150856 0.155006 0.153956 0.152932 0.154611 0.154971 0.168262 0.158251 0.153335 0.165973 0.163983 0.351739 0.191948 0.251816 0.187356 0.202837 0.201237 -0.00000 -3.7532 -3.0058 2.4024 5.3752 -104.4046 -127.3545 -151.9531 18.4328 1.9664 -1.5477 23.4995 0.5495 -24.0490 18.4328 1.9664 -1.5477 -169.1160 -4.8519 15.5705 -68.2194 -87.8417 -21.7101 -21.4218 4.9860 -3.9209 -21.8503 -8799.0459 -2098.1643 -759.2067 452.1522 38.0991 119.0487 21.7062 9.8306 9.5303 -1608.4036 -1782.9531 -520.7809 52.3463 -11.9448 -5.8506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2021-12-25T00:00:00.000 0 Wavefunction inpyrfluxam CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1138.1235483 RMSD=4.829e-09 Dipole=-1.4941746,1.0574457,-1.0590194 Quadrupole=17.8452402,-0.4019919,-17.4432482,-13.545568,-0.0832502,-2.9819455 PG=C01 [X(C18H21F2N3O1)] 0 -2.7485136404 -2.5318063526 0.7877158506 0 -2.4786551381 -2.2168457751 -1.3732701753 0 -0.4171792605 1.2578526282 1.2551928404 0 -0.2910347798 -0.5833295626 -0.0786245879 0 -4.420893857 1.4225412874 0.074056405 0 -4.6145357682 0.1190163489 -0.2011175839 0 4.3835612108 0.8494180023 -0.129031105 0 3.5165375311 1.7346726861 -1.0579961522 0 2.0392079505 1.462936558 -0.683487631 0 3.4361691198 -0.3114804647 0.1412733266 0 2.1061923445 0.0505385362 -0.1244066576 0 5.6968660168 0.4217312239 -0.79231343 0 4.6832148588 1.577330841 1.1986109048 0 1.0962967067 1.6836637557 -1.870099166 0 1.0902769828 -0.8732433739 0.1358151809 0 3.7633884639 -1.5789513375 0.6103505822 0 1.4164106639 -2.1581388861 0.5902489169 0 2.7433302156 -2.5114881961 0.8182573267 0 -0.9698415246 0.4222405161 0.524230609 0 -2.422083913 0.5098947346 0.2548226564 0 -3.4115542187 -0.445160578 -0.1014619611 0 -3.1339149416 1.6963956645 0.3606514664 0 -3.3244360246 -1.9133145963 -0.3068828969 0 -5.5408510843 2.3566825597 0.0357269592 0 3.6758836141 1.4225771196 -2.0963971433 0 3.7753948367 2.7938950213 -0.9859007585 0 1.7373116922 2.1346973478 0.1279871463 0 6.2941339926 -0.2050950185 -0.1234809932 0 5.5077454112 -0.1414189068 -1.7107412998 0 6.2951426168 1.3018173946 -1.0482127711 0 5.1950881077 0.9098432591 1.8981565019 0 5.3260006387 2.4446709001 1.0182283107 0 3.7626401699 1.9268891139 1.6748850426 0 1.271019709 2.676339364 -2.2961672049 0 0.0436349067 1.6267005938 -1.5906778142 0 1.2828375219 0.9436973528 -2.654675156 0 4.7964888382 -1.8463497207 0.8029816457 0 0.6178289995 -2.8700009538 0.768808955 0 2.9791402206 -3.5099991329 1.1687217634 0 -0.8084056863 -1.2658018177 -0.6164755707 0 -2.802485325 2.6922498774 0.6057230941 0 -4.2894161821 -2.3761764836 -0.5032413059 0 -5.1747841357 3.3411486032 0.3187612671 0 -5.9538609634 2.3933268854 -0.9723668171 0 -6.3092171724 2.033728722 0.7379600116 Gaussian 16 25-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H21F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7485,-2.5318,.7877;-2.4787,-2.2168,-1.3733;-.4172,1.2579,1.2552;-.291,-.5833,-.0786;-4.4209,1.4225,.0741;-4.6145,.119,-.2011;4.3836,.8494,-.129;3.5165,1.7347,-1.058;2.0392,1.4629,-.6835;3.4362,-.3115,.1413;2.1062,.0505,-.1244;5.6969,.4217,-.7923;4.6832,1.5773,1.1986;1.0963,1.6837,-1.8701;1.0903,-.8732,.1358;3.7634,-1.579,.6104;1.4164,-2.1581,.5902;2.7433,-2.5115,.8183;-.9698,.4222,.5242;-2.4221,.5099,.2548;-3.4116,-.4452,-.1015;-3.1339,1.6964,.3607;-3.3244,-1.9133,-.3069;-5.5409,2.3567,.0357;3.6759,1.4226,-2.0964;3.7754,2.7939,-.9859;1.7373,2.1347,.128;6.2941,-.2051,-.1235;5.5077,-.1414,-1.7107;6.2951,1.3018,-1.0482;5.1951,.9098,1.8982;5.326,2.4447,1.0182;3.7626,1.9269,1.6749;1.271,2.6763,-2.2962;.0436,1.6267,-1.5907;1.2828,.9437,-2.6547;4.7965,-1.8463,.803;.6178,-2.87,.7688;2.9791,-3.51,1.1687;-.8084,-1.2658,-.6165;-2.8025,2.6923,.6057;-4.2894,-2.3762,-.5032;-5.1748,3.3411,.3188;-5.9539,2.3933,-.9724;-6.3092,2.0337,.738; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum inpyrfluxam CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 678 A 654 A 654 1032 678 88 88 2116.4744248644 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497927293 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.200428 0.000000 4.473832 4.819962 0.000000 3.253661 3.021616 2.277045 0.000000 4.352359 4.371748 4.177551 4.593753 0.000000 3.389202 3.375230 4.586457 4.381889 1.346252 0.000000 7.946043 7.618407 5.012984 4.889494 8.825426 9.027981 0.000000 7.801305 7.187227 4.588282 4.563980 8.023826 8.334203 1.548671 0.000000 6.406613 5.867511 3.135981 3.159604 6.504492 6.805227 2.485924 1.548096 0.000000 6.602881 6.396046 4.307194 3.743569 8.046415 8.069474 1.522597 2.373067 2.404223 0.000000 5.573925 5.265123 3.119023 2.480037 6.672678 6.721515 2.413429 2.386833 1.520502 1.403739 0.000000 9.085390 8.610386 6.501764 6.113465 10.203984 10.332771 1.532197 2.558952 3.804525 2.553416 3.671079 0.000000 8.502025 8.503101 5.110703 5.571619 9.174605 9.514940 1.543465 2.545225 3.247484 2.498138 3.274525 2.515289 0.000000 6.294183 5.314235 3.498482 3.205203 5.855537 6.152010 3.812269 2.553366 1.531616 3.674401 2.595078 4.890740 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0.4804545 0.1309150 0.1127993 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 654 RedAO= T EigKep= 1.96D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 5.78D-07 NBFU= 650 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= 672 672 672 672 672 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.12354829958 -1138.12354830 1 1.133454159020e+03 -6.892683183739e+03 2.504667575898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8018 258.20 0.1027 0.000 87 89 0.65684 87 92 -0.11404 88 91 0.18496 -1137.94708432 2 Singlet-A 4.8372 256.32 0.2620 0.000 86 89 -0.12849 88 89 0.67248 3 Singlet-A 5.1467 240.90 0.0042 0.000 84 89 0.40498 85 89 -0.21183 86 89 0.47792 88 89 0.11948 4 Singlet-A 5.2464 236.32 0.0063 0.000 87 89 -0.21509 87 90 0.29954 87 91 0.14678 87 92 -0.34459 88 89 -0.13587 88 91 0.41303 88 92 0.10682 5 Singlet-A 5.4496 227.51 0.0404 0.000 85 89 -0.10210 87 90 -0.23735 87 91 -0.15619 88 90 0.60797 6 Singlet-A 5.6067 221.13 0.0075 0.000 84 89 0.13425 87 90 0.41106 87 91 -0.39515 87 92 0.15603 88 92 -0.33097 7 Singlet-A 5.6332 220.10 0.0924 0.000 84 89 -0.17652 85 89 0.13182 86 89 0.19551 87 90 0.38472 87 91 0.10195 88 90 0.30957 88 91 -0.29342 88 92 0.21750 8 Singlet-A 5.6963 217.66 0.2024 0.000 84 89 -0.26926 85 89 0.34779 86 89 0.36072 87 90 -0.12079 87 91 -0.20597 87 92 -0.21128 88 92 -0.18281 9 Singlet-A 5.8297 212.68 0.0468 0.000 84 89 0.35421 85 89 0.41997 86 89 -0.10957 86 90 0.35506 87 91 0.10158 88 90 0.10655 10 Singlet-A 5.9382 208.79 0.1693 0.000 83 89 0.19580 83 92 -0.10838 84 89 -0.10175 86 89 0.13723 87 91 0.33314 87 92 0.28534 87 93 -0.17067 88 91 0.22617 88 92 -0.22332 88 93 -0.21935 PT17181.900S 2021-12-25T00:41:12.000 -24.70436 -24.70170 -19.10581 -14.41510 -14.35760 -14.35382 -10.35119 -10.29772 -10.22762 -10.22603 -10.21973 -10.20850 -10.19876 -10.17966 -10.17890 -10.17525 -10.17456 -10.17413 -10.17254 -10.17105 -10.15484 -10.15118 -10.15057 -10.14956 -1.26715 -1.21002 -1.08016 -1.05481 -0.94742 -0.87648 -0.87257 -0.82454 -0.81564 -0.78037 -0.75875 -0.74303 -0.72969 -0.70205 -0.68125 -0.67785 -0.65565 -0.62630 -0.61699 -0.60485 -0.59504 -0.57579 -0.56476 -0.56125 -0.55630 -0.54759 -0.51523 -0.50034 -0.49304 -0.48861 -0.47881 -0.47492 -0.45769 -0.45248 -0.44730 -0.44146 -0.43884 -0.43241 -0.43004 -0.42370 -0.42036 -0.41748 -0.40887 -0.40210 -0.39846 -0.39015 -0.38828 -0.38104 -0.37013 -0.36904 -0.36271 -0.34973 -0.34405 -0.33360 -0.32935 -0.32127 -0.31950 -0.30815 -0.29401 -0.28820 -0.28280 -0.26962 -0.24344 -0.24261 -0.04148 -0.02212 -0.01385 -0.01139 0.00635 0.01314 0.01721 0.02433 0.02624 0.02912 0.03638 0.04027 0.04124 0.04509 0.04598 0.05146 0.05503 0.05730 0.06175 0.06597 0.06788 0.06988 0.07385 0.07631 0.08242 0.08371 0.08647 0.08880 0.08958 0.09297 0.10357 0.10603 0.10942 0.11333 0.11531 0.11946 0.12341 0.12628 0.12918 0.13166 0.13697 0.14092 0.14268 0.14359 0.14838 0.15115 0.15639 0.15676 0.15898 0.16015 0.16527 0.16801 0.17101 0.17357 0.17685 0.18001 0.18136 0.18541 0.18688 0.19040 0.19080 0.19686 0.19834 0.19994 0.20454 0.20586 0.20800 0.21112 0.21311 0.21368 0.21792 0.21878 0.21938 0.22331 0.22716 0.23042 0.23185 0.23235 0.23669 0.23924 0.24088 0.24549 0.24843 0.25085 0.25102 0.25199 0.25720 0.25972 0.26218 0.26476 0.26779 0.26887 0.27000 0.27331 0.27460 0.27623 0.28340 0.28613 0.28792 0.29305 0.29669 0.30139 0.30404 0.30837 0.31001 0.31186 0.31521 0.32172 0.32370 0.32607 0.33334 0.33712 0.34158 0.34686 0.34995 0.35409 0.35664 0.36024 0.36247 0.36679 0.37009 0.37074 0.37700 0.37911 0.38624 0.39082 0.39584 0.40219 0.40773 0.41400 0.41958 0.42432 0.43903 0.44402 0.44859 0.45086 0.45453 0.46331 0.46892 0.47254 0.47658 0.48224 0.48450 0.49370 0.49500 0.51053 0.51639 0.51788 0.52505 0.53197 0.53698 0.54273 0.54983 0.55448 0.55793 0.56183 0.57099 0.57583 0.57992 0.58962 0.59540 0.60318 0.60633 0.61260 0.61584 0.62007 0.62384 0.63158 0.63354 0.63729 0.64422 0.64974 0.65319 0.65924 0.66971 0.67276 0.67748 0.68399 0.68791 0.68940 0.69735 0.70147 0.70326 0.70627 0.70961 0.71232 0.71490 0.71988 0.72746 0.73592 0.73767 0.74009 0.74586 0.75017 0.75691 0.75899 0.76391 0.77005 0.77820 0.77963 0.78674 0.78748 0.79714 0.80332 0.80616 0.81018 0.81763 0.82235 0.83064 0.85350 0.85618 0.85812 0.86154 0.86914 0.87420 0.88557 0.89669 0.89694 0.90026 0.90505 0.91468 0.91871 0.92420 0.92675 0.93615 0.94897 0.95975 0.97427 0.98468 0.99310 1.00227 1.00715 1.01225 1.02989 1.03423 1.04602 1.05221 1.06203 1.06934 1.07248 1.08371 1.09553 1.10068 1.10716 1.11556 1.13027 1.13631 1.14450 1.16527 1.17905 1.18549 1.19901 1.20748 1.22434 1.23265 1.24216 1.24897 1.27039 1.28030 1.28663 1.29835 1.30661 1.31252 1.32793 1.33581 1.35282 1.36698 1.37106 1.38590 1.41084 1.42440 1.43448 1.43820 1.44644 1.45160 1.46158 1.46690 1.47171 1.48486 1.48993 1.50212 1.50393 1.51174 1.51734 1.51958 1.52513 1.53152 1.53744 1.53810 1.54209 1.54779 1.55419 1.56024 1.56393 1.56915 1.57427 1.57699 1.58426 1.59736 1.60081 1.61174 1.61377 1.61820 1.62912 1.63416 1.64187 1.64486 1.65128 1.65785 1.66116 1.67091 1.67435 1.67536 1.69601 1.70059 1.70447 1.71020 1.71357 1.71911 1.73529 1.73764 1.74340 1.75321 1.76167 1.76914 1.77130 1.78296 1.79533 1.79926 1.81038 1.82021 1.82600 1.83098 1.83975 1.84831 1.86047 1.86714 1.87972 1.88767 1.88913 1.89933 1.91418 1.92393 1.93351 1.93861 1.94308 1.94954 1.96170 1.96615 1.97352 1.98266 1.99255 2.00302 2.01843 2.03845 2.04512 2.04872 2.05546 2.06250 2.06715 2.07283 2.07639 2.08499 2.11174 2.13067 2.13488 2.14703 2.15329 2.16775 2.18254 2.18871 2.19642 2.20360 2.20529 2.21016 2.23286 2.23969 2.25847 2.26970 2.28938 2.30570 2.31579 2.33358 2.35278 2.37455 2.39341 2.40118 2.40665 2.42103 2.43692 2.44164 2.45894 2.47197 2.47773 2.48416 2.49209 2.50773 2.51156 2.52054 2.52627 2.53600 2.53945 2.54314 2.55463 2.56069 2.57047 2.57304 2.58532 2.58993 2.59391 2.61550 2.61852 2.62379 2.64400 2.65371 2.66524 2.67875 2.69666 2.70609 2.71400 2.71873 2.72257 2.72622 2.73102 2.73288 2.74525 2.75484 2.75814 2.77307 2.77900 2.78061 2.78625 2.80136 2.80689 2.81635 2.82878 2.85056 2.86848 2.87235 2.87897 2.88490 2.89151 2.90243 2.91926 2.92201 2.93409 2.93969 2.95589 2.96031 2.98289 2.98757 3.01669 3.02156 3.02423 3.03218 3.04001 3.04845 3.06557 3.07847 3.08712 3.10160 3.14533 3.15478 3.18864 3.21045 3.23071 3.23765 3.24421 3.25947 3.28888 3.30046 3.34186 3.37742 3.37900 3.41791 3.43579 3.45886 3.46406 3.49702 3.54539 3.55968 3.60510 3.61127 3.68147 3.68470 3.71725 3.73263 3.74829 3.76884 3.77134 3.77845 3.79163 3.80208 3.81665 3.82389 3.82742 3.83885 3.84309 3.84979 3.85214 3.85386 3.86948 3.89804 3.95389 3.97707 4.00436 4.00732 4.04783 4.05524 4.07850 4.09238 4.13179 4.16098 4.21674 4.25980 4.29361 4.31596 4.33747 4.37612 4.44467 4.46207 4.60020 4.76227 4.86696 4.87380 4.89453 4.98673 5.09522 5.13692 5.27826 5.43781 5.81365 6.35344 6.38662 6.41361 6.47038 6.56902 6.65676 23.59683 23.65974 23.76136 23.84891 23.88846 23.89242 23.93189 23.94156 23.95611 23.96223 23.97947 23.98942 23.99922 24.01830 24.08154 24.10086 24.11088 24.18927 35.50207 35.57073 35.65684 50.04080 66.75786 66.83074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.119485 -0.127396 -0.435346 -0.046299 0.088123 -0.166499 1.122501 -1.110105 0.445021 0.339008 -0.096787 -0.662849 -0.640497 -0.723863 0.108808 -0.469908 -0.035207 -0.546811 -0.403042 1.101847 -0.815139 -0.158743 -0.142754 -0.293747 0.158596 0.172207 0.188822 0.150473 0.150856 0.155006 0.153956 0.152932 0.154611 0.154971 0.168262 0.158251 0.153335 0.165973 0.163983 0.351739 0.191948 0.251816 0.187356 0.202837 0.201237 -0.00000 -3.7532 -3.0058 2.4024 5.3752 -104.4046 -127.3545 -151.9531 18.4328 1.9664 -1.5477 23.4995 0.5495 -24.0490 18.4328 1.9664 -1.5477 -169.1160 -4.8519 15.5705 -68.2194 -87.8417 -21.7101 -21.4218 4.9860 -3.9209 -21.8503 -8799.0459 -2098.1643 -759.2067 452.1522 38.0991 119.0487 21.7062 9.8306 9.5303 -1608.4036 -1782.9531 -520.7809 52.3463 -11.9448 -5.8506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2021-12-25T00:00:00.000 0 Electronic spectrum inpyrfluxam CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1138.1235483 RMSD=4.619e-09 PG=C01 [X(C18H21F2N3O1)] 0 -2.7485136404 -2.5318063526 0.7877158506 0 -2.4786551381 -2.2168457751 -1.3732701753 0 -0.4171792605 1.2578526282 1.2551928404 0 -0.2910347798 -0.5833295626 -0.0786245879 0 -4.420893857 1.4225412874 0.074056405 0 -4.6145357682 0.1190163489 -0.2011175839 0 4.3835612108 0.8494180023 -0.129031105 0 3.5165375311 1.7346726861 -1.0579961522 0 2.0392079505 1.462936558 -0.683487631 0 3.4361691198 -0.3114804647 0.1412733266 0 2.1061923445 0.0505385362 -0.1244066576 0 5.6968660168 0.4217312239 -0.79231343 0 4.6832148588 1.577330841 1.1986109048 0 1.0962967067 1.6836637557 -1.870099166 0 1.0902769828 -0.8732433739 0.1358151809 0 3.7633884639 -1.5789513375 0.6103505822 0 1.4164106639 -2.1581388861 0.5902489169 0 2.7433302156 -2.5114881961 0.8182573267 0 -0.9698415246 0.4222405161 0.524230609 0 -2.422083913 0.5098947346 0.2548226564 0 -3.4115542187 -0.445160578 -0.1014619611 0 -3.1339149416 1.6963956645 0.3606514664 0 -3.3244360246 -1.9133145963 -0.3068828969 0 -5.5408510843 2.3566825597 0.0357269592 0 3.6758836141 1.4225771196 -2.0963971433 0 3.7753948367 2.7938950213 -0.9859007585 0 1.7373116922 2.1346973478 0.1279871463 0 6.2941339926 -0.2050950185 -0.1234809932 0 5.5077454112 -0.1414189068 -1.7107412998 0 6.2951426168 1.3018173946 -1.0482127711 0 5.1950881077 0.9098432591 1.8981565019 0 5.3260006387 2.4446709001 1.0182283107 0 3.7626401699 1.9268891139 1.6748850426 0 1.271019709 2.676339364 -2.2961672049 0 0.0436349067 1.6267005938 -1.5906778142 0 1.2828375219 0.9436973528 -2.654675156 0 4.7964888382 -1.8463497207 0.8029816457 0 0.6178289995 -2.8700009538 0.768808955 0 2.9791402206 -3.5099991329 1.1687217634 0 -0.8084056863 -1.2658018177 -0.6164755707 0 -2.802485325 2.6922498774 0.6057230941 0 -4.2894161821 -2.3761764836 -0.5032413059 0 -5.1747841357 3.3411486032 0.3187612671 0 -5.9538609634 2.3933268854 -0.9723668171 0 -6.3092171724 2.033728722 0.7379600116 Gaussian 16 25-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H21F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7485,-2.5318,.7877;-2.4787,-2.2168,-1.3733;-.4172,1.2579,1.2552;-.291,-.5833,-.0786;-4.4209,1.4225,.0741;-4.6145,.119,-.2011;4.3836,.8494,-.129;3.5165,1.7347,-1.058;2.0392,1.4629,-.6835;3.4362,-.3115,.1413;2.1062,.0505,-.1244;5.6969,.4217,-.7923;4.6832,1.5773,1.1986;1.0963,1.6837,-1.8701;1.0903,-.8732,.1358;3.7634,-1.579,.6104;1.4164,-2.1581,.5902;2.7433,-2.5115,.8183;-.9698,.4222,.5242;-2.4221,.5099,.2548;-3.4116,-.4452,-.1015;-3.1339,1.6964,.3607;-3.3244,-1.9133,-.3069;-5.5409,2.3567,.0357;3.6759,1.4226,-2.0964;3.7754,2.7939,-.9859;1.7373,2.1347,.128;6.2941,-.2051,-.1235;5.5077,-.1414,-1.7107;6.2951,1.3018,-1.0482;5.1951,.9098,1.8982;5.326,2.4447,1.0182;3.7626,1.9269,1.6749;1.271,2.6763,-2.2962;.0436,1.6267,-1.5907;1.2828,.9437,-2.6547;4.7965,-1.8463,.803;.6178,-2.87,.7688;2.9791,-3.51,1.1687;-.8084,-1.2658,-.6165;-2.8025,2.6923,.6057;-4.2894,-2.3762,-.5032;-5.1748,3.3411,.3188;-5.9539,2.3933,-.9724;-6.3092,2.0337,.738; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point inpyrfluxam CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1269 A 1125 A 1125 1623 1269 88 88 2116.4744248644 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497927293 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.200428 0.000000 4.473832 4.819962 0.000000 3.253661 3.021616 2.277045 0.000000 4.352359 4.371748 4.177551 4.593753 0.000000 3.389202 3.375230 4.586457 4.381889 1.346252 0.000000 7.946043 7.618407 5.012984 4.889494 8.825426 9.027981 0.000000 7.801305 7.187227 4.588282 4.563980 8.023826 8.334203 1.548671 0.000000 6.406613 5.867511 3.135981 3.159604 6.504492 6.805227 2.485924 1.548096 0.000000 6.602881 6.396046 4.307194 3.743569 8.046415 8.069474 1.522597 2.373067 2.404223 0.000000 5.573925 5.265123 3.119023 2.480037 6.672678 6.721515 2.413429 2.386833 1.520502 1.403739 0.000000 9.085390 8.610386 6.501764 6.113465 10.203984 10.332771 1.532197 2.558952 3.804525 2.553416 3.671079 0.000000 8.502025 8.503101 5.110703 5.571619 9.174605 9.514940 1.543465 2.545225 3.247484 2.498138 3.274525 2.515289 0.000000 6.294183 5.314235 3.498482 3.205203 5.855537 6.152010 3.812269 2.553366 1.531616 3.674401 2.595078 4.890740 4.721681 0.000000 4.232271 4.101205 2.840247 1.427605 5.970548 5.800258 3.726047 3.756748 2.651314 2.412222 1.397559 4.874325 4.477058 3.249847 0.000000 6.583636 6.580636 5.093174 4.231347 8.733788 8.586687 2.613097 3.718121 3.728257 1.390535 2.437500 3.115852 3.339798 4.889853 2.805126 0.000000 4.186313 4.362384 3.933599 2.417186 6.867449 6.494922 4.285644 4.720299 3.888762 2.773292 2.421732 5.185509 4.999585 4.573318 1.401367 2.417471 0.000000 5.491966 5.670867 4.938387 3.705343 8.207102 7.880157 3.857901 4.706172 4.306632 2.403823 2.803309 4.463305 4.541615 5.247788 2.425316 1.397630 1.391962 0.000000 3.458250 3.583546 1.240157 1.354764 3.621191 3.728521 5.410005 4.934928 3.405292 4.483072 3.165577 6.795460 5.809137 3.404839 2.464393 5.139616 3.515241 4.741399 0.000000 3.105234 3.176319 2.362165 2.418201 2.204732 2.273216 6.824912 6.204095 4.657450 5.916644 4.567287 8.186673 7.246753 4.274579 3.776760 6.538329 4.686678 6.010634 1.479619 0.000000 2.363123 2.372059 3.702303 3.123660 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6.323891 3.537074 5.073324 1.781106 0.000000 5.790095 6.099007 5.965369 6.613193 2.092865 2.723956 10.793043 9.993015 8.487786 10.041344 8.688834 12.210090 11.011542 7.859145 7.972802 10.701641 8.790842 10.129860 5.581353 4.203010 3.904609 3.215385 5.057644 1.089870 10.397563 10.259091 8.070247 12.829609 12.262463 12.751313 11.617152 11.645845 10.115906 8.190169 6.778418 8.386742 11.764180 8.487136 10.825528 6.555938 3.570477 5.006740 1.781014 1.783482 0.000000 C18H21F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8686,2.61,-.5368;-2.5885,2.0757,1.5793;-.4868,-1.0777,-1.3993;-.3823,.6163,.1188;-4.4847,-1.42,-.2364;-4.6954,-.155,.1732;4.3116,-.7488,.0137;3.4594,-1.7379,.8466;1.9774,-1.4492,.5043;3.3477,.4207,-.1331;2.0235,.0145,.0952;5.6208,-.3742,.7161;4.6176,-1.3303,-1.3829;1.0409,-1.8053,1.6627;.9944,.9461,-.0661;3.6562,1.7345,-.4681;1.3016,2.2758,-.3848;2.6229,2.6693,-.5765;-1.0489,-.3304,-.5846;-2.499,-.4658,-.3239;-3.5005,.4331,.1312;-3.1949,-1.6446,-.5517;-3.4329,1.873,.4882;-5.5916,-2.3686,-.2941;3.6173,-1.5333,1.9116;3.7325,-2.7801,.6643;1.6825,-2.037,-.3723;6.2076,.3271,.1154;5.4265,.0876,1.6884;6.2318,-1.2677,.8782;5.1183,-.5866,-2.0099;5.2727,-2.2027,-1.2947;3.7006,-1.6412,-1.8918;1.2304,-2.8344,1.9829;-.0132,-1.7342,1.3921;1.2195,-1.1485,2.5198;4.685,2.0348,-.6332;.4929,2.9912,-.4872;2.8441,3.7021,-.8215;-.9074,1.2318,.7254;-2.8505,-2.6049,-.8995;-4.4036,2.2995,.7329;-5.2129,-3.313,-.6785;-6.0013,-2.5156,.7053;-6.3663,-1.985,-.9579; 0.4804545 0.1309150 0.1127993 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1125 RedAO= T EigKep= 1.20D-06 NBF= 1125 NBsUse= 1120 1.00D-06 EigRej= 6.18D-07 NBFU= 1120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1254 1254 1254 1254 1254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.12921798952 -1138.19605595896 -0.066837969440 -1138.19611947939 -0.000063520428 -1138.19640456864 -0.000285089247 -1138.19642929038 -0.000024721742 -1138.19643227958 -0.000002989200 -1138.19643272775 -0.000000448166 -1138.19643275952 -0.000000031770 -1138.19643276058 -0.000000001058 -1138.19643276053 0.000000000046 -1138.19643276085 -0.000000000318 -1138.19643276 11 1.133113651031e+03 -6.892745859784e+03 2.504997875472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321378270 LenY= 11319766640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.51970 1.52323 1.52641 1.53832 1.54088 1.54613 1.54862 1.55653 1.55904 1.56216 1.56613 1.57597 1.57941 1.58751 1.59147 1.59373 1.60332 1.60445 1.60613 1.62058 1.62954 1.63830 1.64468 1.65090 1.65373 1.66334 1.66882 1.67235 1.68062 1.69190 1.69351 1.70342 1.71123 1.71292 1.72032 1.72406 1.73126 1.73960 1.75470 1.76016 1.76961 1.77849 1.78101 1.78730 1.79745 1.80208 1.80413 1.81251 1.81465 1.81958 1.83340 1.84965 1.85085 1.86159 1.86784 1.87080 1.87976 1.88429 1.89273 1.89809 1.90516 1.90638 1.92372 1.92684 1.94427 1.95205 1.95692 1.96499 1.96872 1.98489 1.98750 1.98964 1.99818 2.00457 2.01050 2.02050 2.03040 2.04085 2.04773 2.05727 2.07032 2.07926 2.08445 2.09145 2.09691 2.10104 2.10318 2.11113 2.12621 2.13198 2.13882 2.14066 2.15096 2.15462 2.16616 2.17197 2.18028 2.19009 2.19856 2.20557 2.21283 2.22507 2.23898 2.25150 2.25616 2.25917 2.26935 2.27675 2.29228 2.29514 2.30888 2.31975 2.32433 2.32812 2.34386 2.35184 2.35626 2.36648 2.39066 2.40186 2.40322 2.41487 2.43217 2.44907 2.45902 2.46026 2.47676 2.48681 2.49196 2.50702 2.51145 2.52954 2.53434 2.54387 2.54889 2.55945 2.56701 2.57855 2.59310 2.59740 2.63251 2.66064 2.67753 2.69378 2.69679 2.70562 2.72455 2.73122 2.74210 2.75255 2.75372 2.77047 2.78743 2.79232 2.79536 2.81138 2.81786 2.82498 2.82720 2.83978 2.85016 2.85447 2.85677 2.85944 2.87298 2.87828 2.88875 2.89766 2.90065 2.91358 2.91755 2.92089 2.93020 2.93391 2.93725 2.94512 2.94750 2.95272 2.95305 2.96464 2.97389 2.98391 2.98913 2.99768 3.00429 3.00999 3.01143 3.01499 3.01791 3.02983 3.03731 3.03963 3.04512 3.05233 3.07082 3.07763 3.08152 3.08973 3.10617 3.11497 3.12297 3.13599 3.14132 3.15111 3.15599 3.16287 3.16929 3.18040 3.18693 3.20269 3.20485 3.20993 3.21343 3.21834 3.22189 3.22716 3.23090 3.24639 3.25155 3.25985 3.26334 3.26869 3.27613 3.28796 3.29212 3.30040 3.30899 3.31053 3.32047 3.32537 3.33530 3.33830 3.34290 3.34922 3.36428 3.37118 3.37445 3.38782 3.39945 3.40112 3.40754 3.41187 3.42000 3.42552 3.42857 3.43212 3.44092 3.44724 3.45827 3.46430 3.47170 3.48247 3.49067 3.49905 3.50257 3.50837 3.51909 3.52367 3.53574 3.54498 3.55673 3.56380 3.57061 3.58155 3.58803 3.59396 3.59761 3.60367 3.60739 3.61318 3.62993 3.63780 3.65117 3.65940 3.66917 3.67660 3.69447 3.70414 3.70991 3.72315 3.73699 3.75492 3.75871 3.76872 3.77587 3.77866 3.79742 3.80423 3.81483 3.82266 3.83021 3.83891 3.84456 3.85427 3.86476 3.87717 3.88203 3.88793 3.90539 3.91546 3.91989 3.92837 3.93893 3.95714 3.96849 3.97017 3.97744 3.98439 3.99415 4.00090 4.01830 4.03407 4.03784 4.04871 4.06317 4.07163 4.07779 4.07942 4.10781 4.11086 4.13006 4.14419 4.14505 4.15203 4.15959 4.16689 4.17967 4.19835 4.20650 4.22783 4.23870 4.25625 4.26065 4.27029 4.28405 4.29406 4.29678 4.31568 4.31921 4.33171 4.33761 4.34389 4.35399 4.35943 4.36535 4.37502 4.38191 4.38384 4.39130 4.39544 4.40173 4.40449 4.41004 4.41619 4.42139 4.42999 4.43079 4.44382 4.44967 4.46070 4.46353 4.47677 4.47816 4.49229 4.50292 4.50532 4.51198 4.51519 4.52316 4.53176 4.53984 4.54898 4.55273 4.55721 4.56562 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7.27392 7.29425 7.30171 7.30598 7.32726 7.33303 7.33737 7.33968 7.35169 7.36085 7.36536 7.37055 7.37430 7.38172 7.40988 7.41762 7.42892 7.44812 7.47119 7.47520 7.48888 7.50810 7.54566 7.55512 7.56575 7.57105 7.59029 7.60619 7.61775 7.64585 7.64964 7.67508 7.68180 7.70051 7.71317 7.72304 7.73303 7.74275 7.75908 7.77881 7.81750 7.82566 7.83955 7.87115 7.87687 7.88608 7.89420 7.89755 7.92909 7.94639 7.94908 7.98595 8.01255 8.02003 8.03296 8.04240 8.04803 8.07286 8.08542 8.11447 8.13105 8.16728 8.18164 8.20020 8.26399 8.31228 8.33252 8.33976 8.36809 8.38374 8.42012 8.45907 8.46286 8.50499 8.52719 8.56704 8.65436 8.69918 8.74981 8.77105 8.79423 8.92106 8.98510 9.30143 9.44981 10.16487 10.42668 10.47884 10.50521 10.57787 10.69899 10.77053 10.79867 10.86114 10.95263 11.02404 11.21426 11.39947 11.46061 12.19310 14.46794 14.49108 14.68135 14.84643 15.12683 19.31206 19.33689 19.36072 19.39342 19.40861 19.42219 19.45089 19.46543 19.66951 19.77161 24.14324 24.32854 24.36569 24.39236 24.40062 24.43395 24.46478 24.52814 24.62069 24.67585 24.98149 25.00280 25.15415 25.24363 25.39254 25.41013 25.47796 25.79478 36.13293 36.18864 36.23808 50.45321 67.01413 67.02226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.437875 -0.448434 -0.834044 -0.802608 -0.475207 -0.686715 -0.035059 -0.399329 0.169150 0.606202 -0.190578 -0.372423 -0.413695 -0.518296 0.183639 -0.344041 -0.015958 -0.426169 0.538383 0.203459 0.069802 0.096883 0.979317 -0.047928 0.139236 0.149872 0.141348 0.156104 0.158154 0.150934 0.152154 0.151327 0.149914 0.147721 0.232226 0.159520 0.155640 0.159610 0.154846 0.334136 0.221683 0.194851 0.170285 0.161554 0.160406 -0.00000 -3.7038 -2.9140 2.4123 5.2942 -105.0933 -127.3027 -151.2892 18.0415 1.9846 -1.4879 22.8017 0.5924 -23.3941 18.0415 1.9846 -1.4879 -168.9724 -4.0142 15.6056 -68.5022 -87.1622 -21.5701 -22.2651 5.6952 -3.7428 -21.3401 -8818.5627 -2098.5748 -757.2060 445.4614 38.5523 114.1126 22.1311 9.1044 10.7509 -1613.6941 -1779.3195 -518.8014 51.5575 -11.0601 -6.9549 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2021-12-25T00:00:00.000 0 Single Point inpyrfluxam CONF16water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1138.1964328 RMSD=4.725e-09 Dipole=-1.4742337,1.0214008,-1.0591931 Quadrupole=17.3184617,-0.3482467,-16.970215,-13.2652266,-0.1254423,-2.8927277 PG=C01 [X(C18H21F2N3O1)] 0 -2.7485136404 -2.5318063526 0.7877158506 0 -2.4786551381 -2.2168457751 -1.3732701753 0 -0.4171792605 1.2578526282 1.2551928404 0 -0.2910347798 -0.5833295626 -0.0786245879 0 -4.420893857 1.4225412874 0.074056405 0 -4.6145357682 0.1190163489 -0.2011175839 0 4.3835612108 0.8494180023 -0.129031105 0 3.5165375311 1.7346726861 -1.0579961522 0 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