Gaussian 16 GINC-BELVIS6 ALCAMI Optimization Cyfluthrin_beta CONF47 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1142,3.5806,-1.5966;-5.4579,4.0548,.9119;4.7176,-3.1842,-1.461;1.118,1.1603,1.416;.5635,1.5462,-.7141;2.376,-3.4804,-.1504;3.7625,1.707,3.318;-2.1009,.1474,.3226;-2.305,1.6124,.0649;-1.1451,1.1612,.9268;-1.6653,-.7208,-.831;-2.9992,-.5756,1.2964;-3.3949,2.3637,.7005;.2278,1.3185,.4179;-4.2057,3.2124,.082;2.4852,1.2878,1.0776;3.0592,.0656,.3908;3.1807,1.5186,2.3462;2.4129,-1.1598,.4353;4.278,.1864,-.2654;2.9773,-2.2579,-.1955;4.8551,-.9115,-.8799;4.192,-2.1215,-.8479;1.2326,-3.6654,-.8855;1.0142,-3.0273,-2.0991;.3008,-4.5587,-.3748;-.1505,-3.2982,-2.8046;-.8564,-4.8204,-1.0932;-1.0895,-4.1913,-2.3088;-2.0311,1.9357,-.9332;-1.2463,1.3015,1.9972;-2.5445,-1.1335,-1.3289;-1.0889,-.1851,-1.5822;-1.0652,-1.5598,-.4734;-2.5239,-1.4998,1.6299;-3.2311,.01,2.1853;-3.9425,-.8432,.8164;-3.5576,2.2211,1.7623;2.6545,2.1716,.4518;1.4717,-1.2896,.9559;4.7877,1.1413,-.2994;5.8037,-.8262,-1.3937;1.736,-2.329,-2.5042;.4839,-5.0462,.5747;-.32,-2.8018,-3.7514;-1.5824,-5.5165,-.6931;-1.9951,-4.3953,-2.8645; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491419/Gau-3086633.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491419/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cyfluthrin_beta CONF47 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.721 1.7223 1.3347 1.3467 1.4142 1.2026 1.363 1.3719 1.1482 1.5015 1.5187 1.5081 1.5093 1.5139 1.4684 1.0843 1.4726 1.0843 1.0914 1.0879 1.0918 1.0915 1.0894 1.0918 1.3267 1.0836 1.5149 1.465 1.0961 1.3861 1.3895 1.3865 1.0834 1.3842 1.0829 1.3856 1.3801 1.0822 1.3885 1.3882 1.3884 1.0829 1.3869 1.0829 1.3875 1.0825 1.3885 1.0825 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.8117 118.093 118.0106 119.8155 120.4561 115.9554 112.9376 121.7238 114.4957 118.3391 114.7926 115.6826 121.3704 114.857 119.0611 116.8676 114.4791 109.5119 113.4412 110.5176 107.3395 107.555 108.2632 110.0952 113.3077 110.3667 107.373 107.6399 107.8494 125.3853 117.9214 116.6932 122.3691 110.3406 127.2885 113.8273 123.9913 122.1813 113.7061 105.4226 111.0225 109.8621 109.464 107.0935 121.467 118.445 120.0685 119.722 121.768 118.5096 120.4248 120.29 119.285 121.046 119.3796 119.5448 118.9969 120.9104 120.0849 118.8884 119.8825 121.2276 122.5125 116.6905 120.7769 119.1033 121.2293 119.6668 119.402 119.9107 120.6869 120.7817 119.0973 120.121 120.5353 119.3078 120.1554 119.3995 120.2811 120.3193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 7 7 18 18 16 16 42 42 -1 -2 178.2315 estimate D2E/DX2|estimate D2E/DX2 181.4276 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 0.632 -179.8273 -77.8471 161.751 46.1135 72.1651 -109.8193 32.8664 -148.7557 142.1623 -5.1443 -2.2893 -149.596 -0.5526 -145.3686 141.5449 -3.2711 -91.6705 28.2157 150.0169 -161.7369 -41.8507 79.9504 55.1173 175.0035 -63.1953 -160.287 -40.0341 81.0267 -91.3128 28.9402 150.001 53.5861 173.839 -65.1002 -136.3101 8.0735 6.0165 150.4001 -134.127 45.9631 154.8212 -25.0886 12.8205 -167.0893 -124.3246 55.1878 165.8075 -14.6801 20.6135 -159.8741 0.0142 -179.8354 179.925 0.0754 -16.6896 164.9159 101.1784 -77.2161 -141.4903 40.1153 -179.3873 0.3933 -1.0186 178.762 178.4892 -1.372 0.0715 -179.7896 178.9166 0.9043 -0.8711 -178.8834 0.9768 179.9604 -179.1606 -0.1771 2.5512 -177.8871 -179.4031 0.1586 178.461 -1.0965 -0.5312 179.9114 178.0097 -1.7008 -0.3034 179.9861 -177.9752 1.7937 0.4326 -179.7984 0.1248 -179.9077 179.84 -0.1925 -0.3839 -179.9447 179.8489 0.2882 -0.0785 179.8996 179.9543 -0.0676 0.209 -179.7691 179.766 -0.212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 791 A 762 A 1222 791 2974.2749766298 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.11D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 6.89D-07 NBFU= 761 Berny optimization. local minimum Step number 23 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00158 0.00258 0.00618 0.00881 0.01386 0.01533 0.01825 0.01935 0.02069 0.02100 0.02141 0.02163 0.02234 0.02245 0.02247 0.02249 0.02251 0.02253 0.02255 0.02256 0.02262 0.02272 0.02311 0.02319 0.02330 0.02340 0.02379 0.02423 0.02797 0.03028 0.03472 0.04161 0.04267 0.04697 0.05346 0.05555 0.05614 0.05910 0.05936 0.05970 0.06443 0.07881 0.08460 0.08864 0.09413 0.10113 0.12607 0.13242 0.15383 0.15610 0.15800 0.15970 0.15992 0.15997 0.15999 0.16000 0.16003 0.16012 0.16026 0.16039 0.16086 0.16134 0.16226 0.16734 0.17281 0.18986 0.20730 0.21952 0.22008 0.22071 0.22157 0.22808 0.23178 0.23642 0.24133 0.24547 0.24689 0.24743 0.24934 0.25027 0.25091 0.25300 0.26060 0.27538 0.28341 0.29286 0.30808 0.31340 0.31474 0.31732 0.33080 0.33414 0.34165 0.34619 0.34638 0.34673 0.34709 0.34996 0.35110 0.35423 0.35476 0.35574 0.35581 0.35644 0.35665 0.35698 0.35700 0.35730 0.35747 0.35838 0.35938 0.36142 0.36866 0.40388 0.43162 0.43210 0.43613 0.44312 0.47477 0.47576 0.47654 0.47740 0.47930 0.48032 0.48582 0.49959 0.52093 0.52775 0.53268 0.58010 0.63102 1.02023 1.35625 1.49830 -9.09744996e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.30685 3.31355 2.55846 2.58401 2.71912 2.28658 2.60701 2.63106 2.17648 2.86207 2.90043 2.86306 2.86570 2.88774 2.78023 2.04735 2.78477 2.04613 2.06720 2.05945 2.06562 2.06765 2.06220 2.06875 2.51625 2.04873 2.88209 2.77673 2.06714 2.62918 2.63870 2.62824 2.04584 2.62902 2.04882 2.62796 2.61757 2.04669 2.63216 2.63275 2.63605 2.04645 2.63171 2.04808 2.63359 2.04921 2.63870 2.04938 2.04844 2.03317 2.06009 2.04892 2.10025 2.09346 2.02325 1.97801 2.13850 1.98998 2.07367 1.98150 2.02186 2.10831 2.01039 2.07409 2.05641 1.99360 1.91005 1.96685 1.92840 1.88589 1.87988 1.89029 1.91513 1.97313 1.91954 1.88140 1.88291 1.88921 2.19385 2.05744 2.03189 2.13596 1.91906 2.22790 1.98221 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0.00011 0.00011 -0.00001 -0.00001 0.00000 0.00000 -0.00012 -0.00013 -0.00012 -0.00014 -0.00009 -0.00011 -0.00003 -0.00002 -0.00001 -0.00000 0.00004 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00001 0.00005 0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 3.30685 3.31355 2.55846 2.58400 2.71914 2.28657 2.60701 2.63107 2.17648 2.86208 2.90042 2.86306 2.86570 2.88773 2.78023 2.04735 2.78478 2.04614 2.06720 2.05945 2.06562 2.06764 2.06220 2.06875 2.51625 2.04873 2.88208 2.77672 2.06714 2.62919 2.63870 2.62824 2.04584 2.62902 2.04882 2.62796 2.61757 2.04669 2.63216 2.63274 2.63605 2.04645 2.63171 2.04808 2.63359 2.04921 2.63870 2.04938 2.04844 2.03316 2.06009 2.04891 2.10025 2.09345 2.02326 1.97802 2.13848 1.98998 2.07367 1.98151 2.02187 2.10830 2.01039 2.07411 2.05641 1.99359 1.91005 1.96685 1.92840 1.88590 1.87988 1.89029 1.91513 1.97313 1.91953 1.88140 1.88291 1.88920 2.19385 2.05744 2.03189 2.13596 1.91906 2.22789 1.98221 2.17040 2.13058 1.97328 1.83629 1.91519 1.94064 1.91218 1.88316 2.10790 2.07755 2.09772 2.09139 2.12426 2.06744 2.09862 2.09762 2.08694 2.10606 2.09469 2.08175 2.07440 2.12282 2.08584 2.07349 2.08737 2.12222 2.14304 2.02509 2.11483 2.07564 2.10549 2.10198 2.08069 2.08219 2.12029 2.10691 2.07887 2.09739 2.10248 2.08321 2.09748 2.08580 2.09873 2.09865 3.11325 3.15468 -0.01686 3.10149 -1.36658 2.79557 0.77378 1.38768 -1.79422 0.40418 -2.75961 2.48197 -0.10516 -0.05041 -2.63754 -0.01810 -2.52992 2.46067 -0.05116 -1.52255 0.57622 2.69348 -2.73734 -0.63857 1.47870 1.05115 -3.13327 -1.01600 -2.76655 -0.66582 1.44802 -1.56066 0.54007 2.65391 0.96136 3.06210 -1.10725 -2.37586 0.15674 0.09310 2.62569 -2.47383 0.66437 2.55798 -0.58701 0.10403 -3.04096 -2.10521 1.01160 2.96573 -0.20065 0.41221 -2.75417 -0.00371 3.13689 3.14123 -0.00135 -0.27102 2.87765 1.79009 -1.34443 -2.41306 0.73561 3.13416 0.00744 -0.01458 -3.14131 3.12924 -0.01226 -0.00532 3.13637 3.12525 0.02367 -0.03072 -3.13231 0.01567 3.14066 -3.12602 -0.00102 0.04213 -3.11516 -3.13921 -0.01331 3.11939 -0.00638 -0.00596 -3.13174 3.12372 -0.03063 0.00543 3.13427 -3.12398 0.02282 -0.00420 -3.14058 -0.00228 3.13348 -3.13114 0.00462 -0.00024 -3.13602 3.13603 0.00025 -0.00203 3.13563 -3.13773 -0.00007 0.00331 -3.13436 3.13904 0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000559 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.553199e-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 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7499 1.7535 1.3539 1.3674 1.4389 1.21 1.3796 1.3923 1.1517 1.5145 1.5348 1.5151 1.5165 1.5281 1.4712 1.0834 1.4736 1.0828 1.0939 1.0898 1.0931 1.0942 1.0913 1.0947 1.3315 1.0841 1.5251 1.4694 1.0939 1.3913 1.3963 1.3908 1.0826 1.3912 1.0842 1.3907 1.3852 1.0831 1.3929 1.3932 1.3949 1.0829 1.3926 1.0838 1.3936 1.0844 1.3963 1.0845 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.492 118.0345 117.3946 120.3356 119.9463 115.9236 113.3315 122.5268 114.0173 118.8128 113.5315 115.8439 120.7972 115.1867 118.8367 117.8237 114.2249 109.4378 112.6924 110.4891 108.0538 107.7092 108.3054 109.7287 113.0521 109.9814 107.7961 107.883 108.2435 125.6982 117.8825 116.419 122.3815 109.954 127.649 113.5723 124.3547 122.073 113.0618 105.2117 109.733 111.1894 109.5594 107.8964 120.7736 119.0349 120.1902 119.8281 121.7112 118.4553 120.2422 120.1851 119.5727 120.6683 120.0167 119.2752 118.8549 121.6286 119.5097 118.803 119.5971 121.5939 122.7871 116.0295 121.171 118.9257 120.6356 120.4346 119.2146 119.3009 121.4838 120.7172 119.1102 120.1718 120.4635 119.3591 120.1766 119.5073 120.2486 120.2438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 42 -1 178.3763 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 -0.9649 177.7038 -78.2993 160.1751 44.3352 79.4986 -102.8116 23.1568 -158.1139 142.2059 -6.0266 -2.8891 -151.1216 -1.0347 -144.9531 140.987 -2.9313 -87.2341 33.0164 154.3269 -156.8372 -36.5867 84.7239 60.2284 -179.5211 -58.2106 -158.5066 -38.1439 82.9703 -89.4143 30.9484 152.0627 55.0865 175.4493 -63.4365 -136.1245 8.9821 5.3347 150.4413 -141.7465 38.0597 146.5539 -33.6399 5.9547 -174.2391 -120.6271 57.9528 169.9171 -11.5029 23.6118 -157.8082 -0.2124 179.7309 179.9789 -0.0779 -15.5215 164.885 102.5713 -77.0222 -138.2527 42.1538 179.576 0.4272 -0.8352 -179.984 179.2901 -0.7032 -0.3058 179.7008 179.0636 1.3568 -1.7601 -179.4668 0.8982 179.948 -179.1084 -0.0586 2.4118 -178.4859 -179.8662 -0.764 178.7302 -0.365 -0.3401 -179.4353 178.9757 -1.7545 0.3102 179.58 -178.991 1.3072 -0.2396 -179.9413 -0.1298 179.5359 -179.4011 0.2646 -0.0136 -179.6806 179.6814 0.0144 -0.1163 179.6582 -179.7785 -0.0039 0.189 -179.5856 179.8533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0561757903 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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8.054840 5.329312 6.713159 6.041750 4.336315 5.435796 7.920498 5.930950 8.994858 6.408072 5.438714 7.254807 4.082935 6.192472 3.534073 5.856604 4.615847 1.388209 2.414074 0.000000 8.030380 9.800308 5.051413 6.269000 5.324245 3.668997 8.823242 5.045270 6.081886 5.899030 3.582237 5.687269 7.407307 5.642851 8.195392 6.561204 5.641619 7.799280 4.651942 6.180729 4.203886 5.870047 4.906225 2.393911 1.388362 2.774222 0.000000 9.024608 10.196253 5.820760 6.779573 6.534001 3.623940 9.132340 5.313380 6.694838 6.320102 4.186912 5.321668 7.827697 6.414474 8.782108 7.293035 6.434806 8.264994 5.140462 7.219056 4.697750 6.924316 5.729792 2.396006 2.779623 1.386860 2.396713 0.000000 8.370113 9.871903 5.954381 6.883796 6.180149 4.144134 9.486448 5.174117 6.387115 6.254763 3.815780 5.451420 7.572271 6.287193 8.381075 7.366575 6.528439 8.515063 5.383922 7.221442 4.974167 6.938092 5.857682 2.773857 2.413344 2.409955 1.387460 1.388462 0.000000 2.735861 4.431411 8.487467 4.004572 2.632844 7.026340 7.189594 2.186352 1.084264 2.200975 2.683521 3.494980 2.170704 2.703499 2.718322 4.985915 5.582246 6.171741 5.586024 6.581063 6.573771 7.451825 7.429376 6.482843 5.938388 6.922976 5.867937 6.859396 6.349816 0.000000 5.131694 5.147384 8.224958 2.438800 3.269117 6.371835 5.195904 2.206082 2.225220 1.084350 3.502085 2.662189 2.725079 2.160446 4.009620 3.843181 4.758771 4.446042 4.678428 6.072998 5.942775 7.099535 7.027658 6.255109 6.374085 6.508709 6.739124 6.868862 6.981291 3.099241 0.000000 4.975726 6.358226 7.547245 5.119550 4.149516 5.577494 8.333108 2.136566 3.088663 3.508894 1.091409 2.722175 4.131816 4.092614 4.861797 6.078773 5.983044 7.301895 5.262012 7.029898 5.747952 7.416576 6.825576 4.568812 4.104119 4.553925 3.548882 4.061889 3.525311 3.136938 4.321809 0.000000 4.830417 6.579147 6.536409 3.958520 2.545889 4.991447 7.150415 2.182413 2.724497 2.847971 1.087851 3.476766 4.126111 2.827593 4.901745 4.692340 4.600281 6.046845 4.157258 5.538550 4.770041 6.029314 5.672488 4.241169 3.573218 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0.1983317 0.0797748 0.0639007 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= 767 767 767 767 767 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.16D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 7.23D-07 NBFU= 761 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= 767 767 767 767 767 MxSgAt= 47 MxSgA2= 47. 1 -4.49760294e-01 1.20637955e+00 1.38693907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000776262 0.003099215 -0.014696469 -0.011133993 0.007265580 0.007858992 0.005978417 -0.011623471 -0.006681880 -0.003740454 -0.002165117 0.012427547 0.003414131 0.002728134 -0.014512704 0.005167202 -0.008706627 0.007696781 0.004208192 0.000996562 0.007419567 -0.002178039 -0.006752540 -0.001179090 -0.004825151 0.006019132 -0.004775237 0.005927950 0.002166370 0.006423251 0.001577790 -0.002334047 -0.003126033 -0.002097580 -0.001963819 0.003578635 0.002794975 -0.001998455 0.003669298 -0.011810893 0.000062892 0.002478163 0.004849834 -0.004620879 0.003092450 0.011071565 0.002919279 -0.000524486 -0.000090528 -0.000284460 -0.001172710 -0.002045367 0.001111526 -0.002948777 -0.003476565 0.000262410 0.003417431 0.002969834 0.004010283 -0.000856792 0.002213589 0.005765888 -0.000420972 0.004745534 0.001339804 -0.002598231 -0.002044507 0.007591801 0.004362937 -0.007806965 -0.001188499 -0.003141125 0.003013352 0.003361600 -0.003570349 0.000173380 -0.003409698 0.003879912 -0.000912864 0.002234630 -0.004090098 -0.003473558 -0.003119109 0.002005251 -0.003917177 -0.000850817 -0.002939762 0.001005924 -0.000433503 0.000756354 0.001461072 -0.000038316 -0.000845693 -0.001769402 -0.000777451 -0.000385256 0.001729778 0.001646777 0.000089222 0.000760307 -0.001091476 0.000280888 0.001232264 -0.001675141 0.000219872 -0.000295133 0.001087248 0.000863015 -0.001542323 -0.000387520 -0.001424568 -0.000107750 -0.000202813 0.000121950 -0.002093796 -0.000687294 -0.000233130 -0.000266635 0.000382669 -0.000605785 0.000175858 0.001127862 0.000071589 0.000545393 -0.001156400 -0.000832093 0.000981723 0.000167972 0.001393244 0.001376241 0.000482608 0.000755641 -0.000258327 0.000801811 -0.001176983 -0.000982635 -0.000994301 0.000569947 -0.001280924 -0.000170299 -0.000693714 0.014696469 0.004123950 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.23287924917 -2150.23304009780 -0.000160848623 -2150.23303940081 0.000000696988 -2150.23304190826 -0.000002507452 -2150.23304195393 -0.000000045664 -2150.23304196514 -0.000000011219 -2150.23304196602 -0.000000000877 -2150.23304196631 -0.000000000294 -2150.23304196623 0.000000000084 -2150.23304196628 -0.000000000046 -2150.23304197 10 2.143007362782e+03 -1.098082408996e+04 3.724532077453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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) PT340148.800S 2024-09-21T04:16:39.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.380119 0.528327 -0.171839 0.173933 -0.226112 -0.050353 -0.338399 0.569149 0.594268 -0.159494 -1.128116 -0.484960 -0.626313 -0.745090 -0.726007 0.685576 0.969940 -0.510444 0.053996 -0.520921 -0.683214 0.253153 -0.109894 -0.270598 0.232386 -0.316734 -0.241702 -0.113293 -0.190037 0.185743 0.204785 0.167443 0.165408 0.176059 0.166260 0.153454 0.165945 0.190911 0.262789 0.175474 0.166497 0.176685 0.181281 0.157539 0.161251 0.161794 0.153353 -0.00000 -101.57455 -101.57316 -24.70635 -19.19563 -19.17665 -19.13530 -14.33719 -10.32653 -10.29578 -10.29001 -10.27537 -10.25566 -10.24579 -10.23639 -10.21319 -10.21177 -10.20383 -10.20282 -10.20244 -10.19801 -10.19734 -10.19659 -10.18100 -10.18062 -10.17904 -10.17823 -10.17377 -10.16411 -10.15880 -9.48893 -9.48744 -7.25374 -7.25234 -7.24362 -7.24335 -7.24206 -7.24189 -1.24463 -1.13527 -1.09459 -1.04989 -0.93739 -0.92514 -0.89776 -0.89099 -0.86344 -0.84470 -0.82268 -0.78306 -0.77625 -0.76143 -0.75656 -0.74331 -0.73403 -0.69571 -0.67788 -0.65708 -0.64018 -0.61942 -0.60855 -0.60191 -0.57792 -0.56747 -0.56413 -0.55308 -0.54197 -0.53186 -0.52129 -0.51376 -0.49981 -0.49577 -0.49116 -0.49030 -0.47758 -0.47369 -0.46305 -0.45485 -0.44846 -0.44583 -0.44027 -0.43562 -0.43109 -0.42543 -0.41905 -0.41545 -0.40820 -0.40802 -0.40262 -0.39646 -0.39262 -0.38624 -0.38200 -0.37882 -0.37587 -0.36873 -0.36575 -0.36157 -0.35686 -0.35203 -0.34838 -0.33987 -0.33925 -0.33439 -0.33092 -0.32342 -0.30877 -0.29410 -0.27695 -0.26486 -0.26284 -0.24943 -0.24138 -0.04043 -0.03705 -0.03364 -0.02101 -0.01898 -0.01345 -0.01112 -0.00691 0.00149 0.00785 0.00954 0.01557 0.01783 0.01835 0.02005 0.02798 0.03043 0.03174 0.03545 0.04009 0.04421 0.04867 0.05031 0.05460 0.05805 0.06179 0.06311 0.06614 0.07080 0.07372 0.07762 0.08400 0.08453 0.08553 0.08843 0.09160 0.09505 0.09701 0.09812 0.10152 0.10516 0.10560 0.10832 0.11062 0.11138 0.11720 0.11922 0.12064 0.12497 0.12898 0.13143 0.13262 0.13610 0.13637 0.13865 0.14233 0.14373 0.14488 0.14678 0.14709 0.15016 0.15481 0.15712 0.15882 0.16304 0.16507 0.16758 0.16972 0.17189 0.17285 0.17425 0.17820 0.17940 0.18403 0.18637 0.18824 0.19008 0.19341 0.19408 0.19642 0.20093 0.20439 0.20660 0.20832 0.20873 0.21133 0.21394 0.21762 0.22021 0.22062 0.22407 0.22533 0.22590 0.22798 0.22909 0.23213 0.23464 0.23691 0.23842 0.24027 0.24281 0.24413 0.24541 0.24774 0.25032 0.25344 0.25666 0.25823 0.26092 0.26198 0.26383 0.26683 0.26831 0.27122 0.27181 0.27699 0.27904 0.28304 0.28366 0.28563 0.28778 0.29101 0.29603 0.29721 0.30234 0.30280 0.30680 0.30889 0.31046 0.31571 0.31874 0.32267 0.32616 0.32864 0.33377 0.33550 0.33708 0.34012 0.34477 0.34825 0.35164 0.35451 0.35656 0.35915 0.36489 0.36770 0.37146 0.37378 0.37436 0.37953 0.38348 0.38542 0.39279 0.39734 0.40057 0.40828 0.41169 0.41667 0.41974 0.43113 0.43328 0.43989 0.44591 0.44952 0.45313 0.45809 0.46189 0.46734 0.47162 0.47832 0.48153 0.48556 0.48964 0.49689 0.50190 0.50483 0.51457 0.52325 0.52517 0.53519 0.53885 0.54432 0.54926 0.55348 0.55454 0.56324 0.56708 0.56868 0.57589 0.57666 0.58212 0.58563 0.59022 0.59532 0.59996 0.60557 0.61351 0.61758 0.61964 0.62503 0.63181 0.63397 0.64032 0.64220 0.65093 0.65402 0.66198 0.66438 0.66560 0.67035 0.67201 0.68209 0.68419 0.68774 0.68882 0.69210 0.69507 0.70130 0.70227 0.70651 0.71020 0.71390 0.71951 0.72305 0.72443 0.72525 0.72850 0.73167 0.73454 0.73990 0.74200 0.75148 0.75578 0.76023 0.76703 0.76890 0.77220 0.77312 0.77517 0.78522 0.78734 0.79654 0.80013 0.80598 0.80873 0.81876 0.82521 0.83017 0.83142 0.83470 0.84365 0.85023 0.85587 0.85937 0.86134 0.86599 0.87306 0.87577 0.88056 0.88229 0.88590 0.89087 0.89871 0.89901 0.90582 0.91439 0.92026 0.92183 0.92946 0.93389 0.93904 0.94060 0.94626 0.94706 0.95026 0.95567 0.96242 0.96821 0.97601 0.97877 0.98837 0.99417 1.00686 1.01123 1.01507 1.02132 1.02920 1.03156 1.03733 1.03845 1.05181 1.05592 1.06425 1.07728 1.08585 1.08876 1.09760 1.10086 1.10535 1.12072 1.12430 1.13356 1.14384 1.14514 1.15766 1.16550 1.16988 1.17998 1.18610 1.19724 1.21092 1.21732 1.22543 1.23144 1.24266 1.25580 1.27221 1.28713 1.29228 1.30908 1.31415 1.31880 1.33129 1.34416 1.35367 1.36442 1.37217 1.38230 1.39139 1.39901 1.41335 1.43009 1.44093 1.45051 1.45656 1.46329 1.46851 1.47127 1.47910 1.49071 1.49429 1.50324 1.50417 1.50841 1.51458 1.51832 1.52572 1.53453 1.53869 1.54868 1.55008 1.56619 1.56970 1.57444 1.57793 1.58101 1.58491 1.58877 1.59525 1.60182 1.61147 1.61863 1.62327 1.63306 1.64253 1.64418 1.64871 1.66326 1.66755 1.67142 1.68151 1.68997 1.69550 1.70288 1.71161 1.72247 1.72923 1.73915 1.74533 1.74825 1.76075 1.76123 1.76969 1.77676 1.77997 1.78739 1.79996 1.80178 1.80664 1.81379 1.81841 1.82135 1.83766 1.84504 1.85683 1.86062 1.87349 1.88495 1.90152 1.90851 1.91438 1.91584 1.92503 1.92741 1.93399 1.94367 1.94580 1.95721 1.96768 1.97000 1.97519 1.98316 1.99335 2.00101 2.00537 2.01115 2.01948 2.02487 2.03461 2.03794 2.04896 2.05846 2.06363 2.07325 2.07821 2.09009 2.09272 2.10198 2.10504 2.11207 2.12729 2.14016 2.15174 2.16573 2.17638 2.18467 2.19269 2.20333 2.21024 2.22180 2.23458 2.24085 2.25243 2.25913 2.26884 2.27473 2.29053 2.30560 2.31760 2.32692 2.33421 2.33884 2.34626 2.35366 2.38557 2.40561 2.41496 2.42806 2.43493 2.44502 2.45866 2.47089 2.47917 2.48953 2.49563 2.50611 2.53116 2.54052 2.54410 2.56049 2.56693 2.57883 2.58417 2.59146 2.60474 2.63334 2.64122 2.64244 2.65140 2.65659 2.66539 2.68315 2.68700 2.69920 2.71293 2.72200 2.72493 2.73927 2.74185 2.74545 2.75372 2.75672 2.76396 2.76791 2.77337 2.77608 2.77882 2.78886 2.79795 2.80163 2.80780 2.82317 2.82994 2.83745 2.84446 2.84558 2.85007 2.85774 2.86867 2.87957 2.88999 2.89316 2.91454 2.92099 2.92771 2.93766 2.94118 2.95279 2.95942 2.96482 2.97446 2.98769 3.00530 3.03386 3.04493 3.05521 3.06353 3.07570 3.08572 3.08814 3.09627 3.10780 3.11635 3.13133 3.14181 3.14691 3.15440 3.16135 3.18461 3.18474 3.20058 3.20428 3.21528 3.23269 3.26860 3.29605 3.30767 3.33947 3.36131 3.36676 3.37167 3.38869 3.41434 3.42711 3.43734 3.46012 3.51918 3.55253 3.56274 3.56762 3.61757 3.63827 3.65503 3.66075 3.68393 3.69094 3.72186 3.77706 3.78475 3.78592 3.81265 3.83576 3.84716 3.86459 3.88593 3.89558 3.95591 3.97081 3.98535 3.99677 4.01174 4.03303 4.06523 4.06688 4.10561 4.13390 4.16002 4.16495 4.18005 4.18868 4.22836 4.25072 4.30508 4.31850 4.52929 4.55538 4.61835 4.84222 4.85010 4.87834 5.10951 5.13632 5.17971 5.28134 5.40979 5.44365 5.66468 5.87726 5.89975 6.35414 6.46490 6.75436 9.74670 9.78098 23.50085 23.54719 23.64600 23.75779 23.79644 23.86411 23.88336 23.91623 23.94500 23.95528 23.97236 23.97785 24.00666 24.01532 24.03635 24.07620 24.08592 24.09726 24.17064 24.17927 24.19551 24.34874 25.79481 25.86004 25.91441 26.04601 26.43684 26.52800 35.87795 49.92674 49.98904 50.01837 66.81523 215.73673 215.77338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.372826 0.520268 -0.177424 0.147941 -0.220901 -0.061483 -0.330974 0.621642 0.559212 -0.132803 -1.248648 -0.434176 -0.626208 -0.704193 -0.673538 0.663838 1.020022 -0.531759 -0.005644 -0.533112 -0.777417 0.220517 0.052396 -0.294708 0.228067 -0.297245 -0.249332 -0.094293 -0.230634 0.187308 0.208143 0.172241 0.161454 0.181041 0.169527 0.156677 0.169844 0.191825 0.263751 0.178465 0.169943 0.180140 0.187767 0.158927 0.161928 0.163262 0.155519 -0.00000 -3.37515181e-01 1.25051206e+00 1.11934606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8579 3.1785 0.2845 3.3045 -216.4967 -193.6594 -180.6499 -3.5650 18.6248 -19.4766 -19.5613 3.2759 16.2854 -3.5650 18.6248 -19.4766 22.0866 180.2265 15.6266 -32.0137 -56.1816 -6.9302 -1.6367 35.9746 90.7157 -56.3906 -15465.4182 -6359.8676 -1416.9723 -256.2399 292.0296 236.8823 -560.5752 36.7145 -73.1621 -3383.2184 -2488.8128 -1256.2977 -166.8148 148.4517 37.1604 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-BELVIS6 ALCAMI Optimization Cyfluthrin_beta CONF47 octanol EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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Optimization Cyfluthrin_beta CONF47 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7499 1.7535 1.3539 1.3674 1.4389 1.21 1.3796 1.3923 1.1517 1.5145 1.5348 1.5151 1.5165 1.5281 1.4712 1.0834 1.4736 1.0828 1.0939 1.0898 1.0931 1.0942 1.0913 1.0947 1.3315 1.0841 1.5251 1.4694 1.0939 1.3913 1.3963 1.3908 1.0826 1.3912 1.0842 1.3907 1.3852 1.0831 1.3929 1.3932 1.3949 1.0829 1.3926 1.0838 1.3936 1.0844 1.3963 1.0845 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.492 118.0345 117.3946 120.3356 119.9463 115.9236 113.3315 122.5268 114.0173 118.8128 113.5315 115.8439 120.7972 115.1867 118.8367 117.8237 114.2249 109.4378 112.6924 110.4891 108.0538 107.7092 108.3054 109.7287 113.0521 109.9814 107.7961 107.883 108.2435 125.6982 117.8825 116.419 122.3815 109.954 127.649 113.5723 124.3547 122.073 113.0618 105.2117 109.733 111.1894 109.5594 107.8964 120.7736 119.0349 120.1902 119.8281 121.7112 118.4553 120.2422 120.1851 119.5727 120.6683 120.0167 119.2752 118.8549 121.6286 119.5097 118.803 119.5971 121.5939 122.7871 116.0295 121.171 118.9257 120.6356 120.4346 119.2146 119.3009 121.4838 120.7172 119.1102 120.1718 120.4635 119.3591 120.1766 119.5073 120.2486 120.2438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 7 7 18 18 16 16 42 42 -1 -2 178.3763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7494 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -0.9649 177.7038 -78.2993 160.1751 44.3352 79.4986 -102.8116 23.1568 -158.1139 142.2059 -6.0266 -2.8891 -151.1216 -1.0347 -144.9531 140.987 -2.9313 -87.2341 33.0164 154.3269 -156.8372 -36.5867 84.7239 60.2284 -179.5211 -58.2106 -158.5066 -38.1439 82.9703 -89.4143 30.9484 152.0627 55.0865 175.4493 -63.4365 -136.1245 8.9821 5.3347 150.4413 -141.7465 38.0597 146.5539 -33.6399 5.9547 -174.2391 -120.6271 57.9528 169.9171 -11.5029 23.6118 -157.8082 -0.2124 179.7309 179.9789 -0.0779 -15.5215 164.885 102.5713 -77.0222 -138.2527 42.1538 179.576 0.4272 -0.8352 -179.984 179.2901 -0.7032 -0.3058 179.7008 179.0636 1.3568 -1.7601 -179.4668 0.8982 179.948 -179.1084 -0.0586 2.4118 -178.4859 -179.8662 -0.764 178.7302 -0.365 -0.3401 -179.4353 178.9757 -1.7545 0.3102 179.58 -178.991 1.3072 -0.2396 -179.9413 -0.1298 179.5359 -179.4011 0.2646 -0.0136 -179.6806 179.6814 0.0144 -0.1163 179.6582 -179.7785 -0.0039 0.189 -179.5856 179.8533 0.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00148 0.00160 0.00235 0.00244 0.00341 0.01245 0.01574 0.01698 0.01732 0.01743 0.01778 0.01798 0.01819 0.01941 0.01972 0.02064 0.02081 0.02140 0.02258 0.02301 0.02386 0.02407 0.02446 0.02561 0.02658 0.02833 0.02862 0.02871 0.02922 0.03085 0.03158 0.03276 0.03396 0.04356 0.04416 0.04580 0.04679 0.05130 0.05269 0.05529 0.06241 0.06451 0.06489 0.07790 0.08143 0.08385 0.09355 0.10685 0.10691 0.11044 0.11127 0.11456 0.11583 0.11807 0.12022 0.12131 0.12191 0.12325 0.12371 0.12429 0.12542 0.13706 0.14132 0.14789 0.15652 0.15737 0.16613 0.16847 0.17420 0.17773 0.17955 0.18003 0.18176 0.18842 0.18917 0.19354 0.19703 0.20195 0.20998 0.21417 0.21719 0.21854 0.22312 0.24400 0.25112 0.25606 0.26411 0.26813 0.28705 0.29844 0.29964 0.30221 0.30961 0.31166 0.31867 0.32636 0.32991 0.33177 0.33453 0.33478 0.33747 0.34233 0.34292 0.34597 0.35373 0.35494 0.35620 0.35704 0.35753 0.35765 0.35806 0.35850 0.35945 0.36007 0.36165 0.36434 0.37108 0.37749 0.39413 0.41016 0.41539 0.43036 0.43962 0.45899 0.46582 0.46700 0.47242 0.48503 0.51431 0.51972 0.61932 0.82954 0.94945 1.25417 Angle between quadratic step and forces= 74.23 degrees. 1 2 0.00129677 0.00000085 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.30685 3.31355 2.55846 2.58401 2.71912 2.28658 2.60701 2.63106 2.17648 2.86207 2.90043 2.86306 2.86570 2.88774 2.78023 2.04735 2.78477 2.04613 2.06720 2.05945 2.06562 2.06765 2.06220 2.06875 2.51625 2.04873 2.88209 2.77673 2.06714 2.62918 2.63870 2.62824 2.04584 2.62902 2.04882 2.62796 2.61757 2.04669 2.63216 2.63275 2.63605 2.04645 2.63171 2.04808 2.63359 2.04921 2.63870 2.04938 2.04844 2.03317 2.06009 2.04892 2.10025 2.09346 2.02325 1.97801 2.13850 1.98998 2.07367 1.98150 2.02186 2.10831 2.01039 2.07409 2.05641 1.99360 1.91005 1.96685 1.92840 1.88589 1.87988 1.89029 1.91513 1.97313 1.91954 1.88140 1.88291 1.88921 2.19385 2.05744 2.03189 2.13596 1.91906 2.22790 1.98221 2.17040 2.13057 1.97330 1.83629 1.91520 1.94062 1.91217 1.88315 2.10790 2.07755 2.09771 2.09140 2.12426 2.06744 2.09862 2.09762 2.08694 2.10606 2.09469 2.08175 2.07441 2.12282 2.08584 2.07350 2.08736 2.12221 2.14304 2.02510 2.11483 2.07565 2.10549 2.10198 2.08069 2.08219 2.12029 2.10691 2.07887 2.09739 2.10248 2.08321 2.09748 2.08580 2.09873 2.09865 3.11325 3.15467 -0.01684 3.10152 -1.36658 2.79558 0.77380 1.38751 -1.79440 0.40416 -2.75961 2.48196 -0.10518 -0.05043 -2.63757 -0.01806 -2.52991 2.46069 -0.05116 -1.52252 0.57624 2.69351 -2.73733 -0.63856 1.47871 1.05118 -3.13323 -1.01597 -2.76646 -0.66574 1.44811 -1.56057 0.54015 2.65399 0.96144 3.06217 -1.10718 -2.37582 0.15677 0.09311 2.62570 -2.47394 0.66427 2.55785 -0.58713 0.10393 -3.04105 -2.10534 1.01147 2.96561 -0.20076 0.41210 -2.75427 -0.00371 3.13690 3.14122 -0.00136 -0.27090 2.87779 1.79021 -1.34429 -2.41296 0.73572 3.13419 0.00746 -0.01458 -3.14131 3.12920 -0.01227 -0.00534 3.13637 3.12525 0.02368 -0.03072 -3.13229 0.01568 3.14068 -3.12603 -0.00102 0.04209 -3.11517 -3.13926 -0.01333 3.11943 -0.00637 -0.00594 -3.13174 3.12372 -0.03062 0.00541 3.13426 -3.12398 0.02281 -0.00418 -3.14057 -0.00227 3.13349 -3.13114 0.00462 -0.00024 -3.13602 3.13603 0.00025 -0.00203 3.13563 -3.13773 -0.00007 0.00330 -3.13436 3.13903 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00000 0.00002 -0.00000 3.30685 3.31354 2.55846 2.58399 2.71917 2.28658 2.60701 2.63106 2.17649 2.86211 2.90043 2.86306 2.86570 2.88768 2.78023 2.04735 2.78480 2.04614 2.06720 2.05945 2.06562 2.06765 2.06220 2.06875 2.51625 2.04874 2.88206 2.77671 2.06713 2.62920 2.63869 2.62823 2.04584 2.62903 2.04882 2.62798 2.61756 2.04669 2.63215 2.63275 2.63606 2.04645 2.63171 2.04808 2.63359 2.04921 2.63871 2.04938 2.04844 2.03311 2.06015 2.04890 2.10023 2.09345 2.02329 1.97803 2.13846 1.98997 2.07372 1.98154 2.02184 2.10822 2.01040 2.07407 2.05647 1.99361 1.91006 1.96684 1.92841 1.88589 1.87988 1.89029 1.91514 1.97312 1.91953 1.88140 1.88291 1.88920 2.19383 2.05745 2.03190 2.13595 1.91909 2.22787 1.98222 2.17038 2.13058 1.97329 1.83627 1.91519 1.94066 1.91217 1.88315 2.10788 2.07756 2.09772 2.09139 2.12425 2.06745 2.09862 2.09762 2.08694 2.10601 2.09474 2.08174 2.07440 2.12282 2.08585 2.07348 2.08738 2.12223 2.14310 2.02504 2.11482 2.07564 2.10552 2.10195 2.08070 2.08219 2.12029 2.10692 2.07886 2.09739 2.10248 2.08321 2.09748 2.08579 2.09874 2.09865 3.11323 3.15467 -0.01683 3.10149 -1.36610 2.79603 0.77425 1.38878 -1.79314 0.40320 -2.76045 2.48191 -0.10512 -0.05045 -2.63747 -0.01812 -2.52987 2.46071 -0.05104 -1.52252 0.57624 2.69351 -2.73727 -0.63851 1.47876 1.05115 -3.13328 -1.01600 -2.76660 -0.66586 1.44796 -1.56073 0.54000 2.65383 0.96135 3.06208 -1.10728 -2.37597 0.15671 0.09304 2.62572 -2.47309 0.66510 2.55869 -0.58630 0.10466 -3.04033 -2.10456 1.01221 2.96640 -0.20001 0.41280 -2.75362 -0.00373 3.13687 3.14121 -0.00136 -0.27194 2.87670 1.78916 -1.34538 -2.41398 0.73466 3.13413 0.00745 -0.01459 -3.14127 3.12927 -0.01225 -0.00531 3.13635 3.12523 0.02366 -0.03079 -3.13236 0.01566 3.14066 -3.12600 -0.00100 0.04216 -3.11513 -3.13920 -0.01330 3.11938 -0.00639 -0.00597 -3.13174 3.12388 -0.03049 0.00545 3.13426 -3.12414 0.02269 -0.00422 -3.14058 -0.00227 3.13348 -3.13111 0.00464 -0.00023 -3.13601 3.13601 0.00023 -0.00205 3.13563 -3.13774 -0.00006 0.00331 -3.13436 3.13905 0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.005020 0.001297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.355565e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7499 1.7535 1.3539 1.3674 1.4389 1.21 1.3796 1.3923 1.1517 1.5145 1.5348 1.5151 1.5165 1.5281 1.4712 1.0834 1.4736 1.0828 1.0939 1.0898 1.0931 1.0942 1.0913 1.0947 1.3315 1.0841 1.5251 1.4694 1.0939 1.3913 1.3963 1.3908 1.0826 1.3912 1.0842 1.3907 1.3852 1.0831 1.3929 1.3932 1.3949 1.0829 1.3926 1.0838 1.3936 1.0844 1.3963 1.0845 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.492 118.0345 117.3946 120.3356 119.9463 115.9236 113.3315 122.5268 114.0173 118.8128 113.5315 115.8439 120.7972 115.1867 118.8367 117.8237 114.2249 109.4378 112.6924 110.4891 108.0538 107.7092 108.3054 109.7287 113.0521 109.9814 107.7961 107.883 108.2435 125.6982 117.8825 116.419 122.3815 109.954 127.649 113.5723 124.3547 122.073 113.0618 105.2117 109.733 111.1894 109.5594 107.8964 120.7736 119.0349 120.1902 119.8281 121.7112 118.4553 120.2422 120.1851 119.5727 120.6683 120.0167 119.2752 118.8549 121.6286 119.5097 118.803 119.5971 121.5939 122.7871 116.0295 121.171 118.9257 120.6356 120.4346 119.2146 119.3009 121.4838 120.7172 119.1102 120.1718 120.4635 119.3591 120.1766 119.5073 120.2486 120.2438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 42 -1 178.3763 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 -0.9649 177.7038 -78.2993 160.1751 44.3352 79.4986 -102.8116 23.1568 -158.1139 142.2059 -6.0266 -2.8891 -151.1216 -1.0347 -144.9531 140.987 -2.9313 -87.2341 33.0164 154.3269 -156.8372 -36.5867 84.7239 60.2284 -179.5211 -58.2106 -158.5066 -38.1439 82.9703 -89.4143 30.9484 152.0627 55.0865 175.4493 -63.4365 -136.1245 8.9821 5.3347 150.4413 -141.7465 38.0597 146.5539 -33.6399 5.9547 -174.2391 -120.6271 57.9528 169.9171 -11.5029 23.6118 -157.8082 -0.2124 179.7309 179.9789 -0.0779 -15.5215 164.885 102.5713 -77.0222 -138.2527 42.1538 179.576 0.4272 -0.8352 -179.984 179.2901 -0.7032 -0.3058 179.7008 179.0636 1.3568 -1.7601 -179.4668 0.8982 179.948 -179.1084 -0.0586 2.4118 -178.4859 -179.8662 -0.764 178.7302 -0.365 -0.3401 -179.4353 178.9757 -1.7545 0.3102 179.58 -178.991 1.3072 -0.2396 -179.9413 -0.1298 179.5359 -179.4011 0.2646 -0.0136 -179.6806 179.6814 0.0144 -0.1163 179.6582 -179.7785 -0.0039 0.189 -179.5856 179.8533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 2963.1070130300 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0566223776 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.931029 0.000000 11.025733 12.669309 0.000000 6.461140 7.261771 6.357606 0.000000 5.065893 6.717584 6.385337 2.259668 0.000000 9.574032 10.801891 2.733559 5.043150 5.386978 0.000000 9.424478 9.929976 7.005816 3.318894 5.171419 6.476576 0.000000 4.540766 5.260044 7.656117 3.542397 3.210465 5.570624 6.778859 0.000000 3.187343 4.114248 8.557481 3.741659 2.982875 6.762915 6.952484 1.514542 0.000000 4.583703 5.227821 7.640795 2.327387 2.411235 5.826286 5.522163 1.534844 1.528128 0.000000 5.149438 6.423686 6.656225 4.009528 3.204035 4.669977 7.216971 1.515065 2.588601 2.640602 0.000000 5.381835 5.375111 8.425114 4.457471 4.641068 6.027065 7.418501 1.516464 2.629356 2.586596 2.532780 0.000000 2.732213 2.706873 9.994011 4.780501 4.285052 8.106697 7.758201 2.618128 1.471234 2.582010 3.873200 3.072960 0.000000 5.222378 6.345842 6.648384 1.367399 1.210005 5.263581 4.617939 2.615999 2.584385 1.473639 3.046102 3.855060 3.797066 0.000000 1.749911 1.753456 11.005205 5.869654 5.064950 9.243276 8.780748 3.787875 2.494746 3.779770 4.836730 4.271127 1.331541 4.804679 0.000000 7.431539 8.500446 5.641799 1.438898 2.670621 4.943570 2.620825 4.788890 4.959734 3.667817 4.945491 5.791284 6.070703 2.386534 7.062725 0.000000 8.171982 9.469550 4.116793 2.473004 3.149665 3.673366 3.466948 5.115196 5.599385 4.384214 4.839333 6.099140 6.890246 3.126202 7.919931 1.525135 0.000000 8.496374 9.222473 6.320289 2.310634 4.049724 5.708918 1.151746 5.831609 6.005585 4.603462 6.177133 6.611555 6.931334 3.563607 7.951842 1.469381 2.470861 0.000000 8.236144 9.435374 3.629454 2.824101 3.499366 2.407262 4.334073 4.585831 5.420089 4.231302 4.125079 5.379783 6.754120 3.301201 7.878677 2.536359 1.391304 3.417793 0.000000 9.084113 10.607766 3.628445 3.743986 4.028231 4.164606 3.985388 6.363926 6.761496 5.655198 5.926483 7.423408 8.079972 4.298632 9.020509 2.518528 1.396341 3.176590 2.416483 0.000000 9.185951 10.536829 2.362447 4.206700 4.556427 1.379571 5.429353 5.486031 6.450837 5.407862 4.708129 6.202742 7.836376 4.542990 8.936795 3.812363 2.407290 4.611900 1.390807 2.785328 0.000000 9.971635 11.612677 2.367298 4.879072 4.990806 3.676010 5.146784 7.055050 7.628217 6.594242 6.363967 8.052058 9.018519 5.324860 9.973583 3.804957 2.417039 4.432266 2.796692 1.391218 2.423002 0.000000 10.000265 11.561890 1.353877 5.042784 5.192275 2.399295 5.752188 6.658679 7.473781 6.470006 5.816891 7.501920 8.891776 5.404345 9.917355 4.287994 2.763036 5.004046 2.399975 2.390424 1.390657 1.385161 0.000000 8.957032 10.300423 3.518283 5.424291 5.319589 1.392297 7.426995 5.082024 6.321892 5.668007 3.929775 5.534577 7.664856 5.298817 8.724654 5.558328 4.416727 6.543373 3.151426 4.988826 2.376393 4.553147 3.326772 0.000000 8.265615 9.950494 3.709732 5.487157 4.807252 2.445186 7.769953 4.945547 5.974426 5.558802 3.577747 5.691556 7.378055 5.081411 8.292980 5.571859 4.473537 6.768882 3.472034 4.908014 2.836159 4.500748 3.489899 1.392878 0.000000 9.365583 10.460517 4.667550 6.244675 6.271077 2.362606 8.323879 5.315143 6.706271 6.154502 4.238845 5.406825 7.915782 6.092372 8.995334 6.595977 5.586341 7.499434 4.238426 6.284177 3.593407 5.880272 4.609950 1.393189 2.426914 0.000000 7.979717 9.745124 4.969346 6.357554 5.381053 3.698566 8.940856 5.035505 6.023154 5.945051 3.539401 5.705132 7.337220 5.709369 8.123757 6.628379 5.687477 7.901174 4.720393 6.171290 4.216622 5.816078 4.859394 2.401147 1.394938 2.788838 0.000000 9.109345 10.264301 5.714378 7.018241 6.714005 3.645108 9.422765 5.399087 6.747291 6.503601 4.205294 5.425903 7.876508 6.620625 8.837266 7.504368 6.592876 8.531149 5.306013 7.305926 4.755516 6.931167 5.711195 2.402998 2.793963 1.392643 2.410171 0.000000 8.423141 9.904803 5.847872 7.073094 6.319812 4.171104 9.706631 5.264719 6.417963 6.407794 3.870370 5.577006 7.591281 6.451297 8.403992 7.523871 6.642109 8.715899 5.512100 7.264210 5.012157 6.911131 5.821143 2.780590 2.423655 2.420951 1.393637 1.396340 0.000000 2.757482 4.471733 8.383092 4.018858 2.615358 6.853393 7.234189 2.191650 1.083411 2.197943 2.679081 3.516649 2.174393 2.690030 2.724655 5.015876 5.566613 6.211400 5.500801 6.575590 6.450157 7.405935 7.332039 6.344977 5.769649 6.867955 5.752465 6.848817 6.315088 0.000000 5.131149 5.195034 8.203599 2.446916 3.271761 6.290168 5.237103 2.223200 2.247698 1.082767 3.516078 2.686840 2.768010 2.157178 4.021484 3.877710 4.772424 4.488199 4.645353 6.100338 5.894666 7.107011 7.000179 6.275694 6.357355 6.665483 6.812964 7.101042 7.172965 3.104822 0.000000 5.121260 6.423286 7.294157 5.090237 4.135654 5.290020 8.308106 2.143630 3.061712 3.514682 1.093915 2.779478 4.120923 4.073297 4.912994 6.030074 5.872554 7.270947 5.097348 6.897831 5.512680 7.229098 6.593939 4.321179 3.874896 4.390382 3.427120 4.000771 3.498960 3.080958 4.344072 0.000000 4.963844 6.668019 6.289353 3.853968 2.505565 4.705455 7.036773 2.181073 2.735158 2.816256 1.089813 3.490222 4.150773 2.753810 4.968874 4.567806 4.421272 5.930540 3.926123 5.355788 4.500811 5.810439 5.419065 4.020047 3.359197 4.631319 3.402851 4.658074 4.096949 2.419930 3.843886 1.767276 0.000000 6.221447 7.340750 5.896422 3.976191 3.610742 3.691255 6.946803 2.156293 3.474219 3.108506 1.093080 2.779665 4.738551 3.336029 5.807197 4.802253 4.451759 5.950947 3.484453 5.547834 3.911599 5.841762 5.121952 2.975268 2.921011 3.236810 3.115088 3.414058 3.360381 3.674187 3.822771 1.766048 1.769412 0.000000 6.414520 6.439783 7.850067 4.456171 4.950569 5.308644 7.190759 2.148729 3.507319 3.078059 2.745085 1.094151 4.109886 4.110479 5.343742 5.699775 5.822119 6.434290 4.925002 7.150596 5.635233 7.667536 6.992574 4.897069 5.298159 4.645238 5.437451 4.810847 5.210585 4.326997 3.096328 3.079657 3.755962 2.541060 0.000000 5.421545 4.879471 9.195657 4.581576 5.048745 6.815335 7.334307 2.187811 2.826573 2.715371 3.492802 1.091269 2.820933 4.120304 4.036114 5.995592 6.528460 6.636706 5.943540 7.893879 6.900799 8.647995 8.195588 6.465107 6.679567 6.355138 6.768899 6.453667 6.661102 3.867208 2.412376 3.801240 4.344189 3.769584 1.765753 0.000000 5.328707 5.301871 9.010581 5.464561 5.355961 6.587989 8.494487 2.152368 3.080531 3.469138 2.813684 1.094735 3.325806 4.725954 4.304569 6.766770 6.990878 7.659858 6.208138 8.269191 6.896910 8.811871 8.185374 5.895485 5.963103 5.601708 5.719376 5.347482 5.408564 3.835037 3.679478 2.615549 3.811224 3.170670 1.769531 1.771242 0.000000 3.699041 2.792870 10.355036 4.928344 4.909826 8.305460 7.705327 2.901826 2.198125 2.818577 4.336600 2.862869 1.084141 4.188231 2.057414 6.308081 7.182181 6.989163 6.981824 8.453359 8.102249 9.412086 9.237917 7.944459 7.839213 8.083206 7.862002 8.105960 7.996464 3.119844 2.598739 4.616596 4.799834 5.039846 3.844257 2.246382 3.195081 0.000000 7.116214 8.412686 6.087787 2.080836 2.455067 5.696165 3.130829 5.160455 5.044719 3.970805 5.294936 6.330956 6.125977 2.569621 6.956085 1.093882 2.153988 2.084110 3.332679 2.699472 4.492073 4.051700 4.760241 6.200211 5.988356 7.315668 6.964113 8.126592 7.975674 4.909013 4.300320 6.337983 4.732571 5.333268 6.393487 6.529519 7.250775 6.499890 0.000000 7.748715 8.704452 4.490659 2.487435 3.418299 2.621058 4.493989 3.763612 4.750182 3.511667 3.482491 4.390459 6.014845 2.911769 7.212887 2.768234 2.165928 3.601535 1.082610 3.408405 2.131019 3.879031 3.373047 3.129394 3.598659 3.939959 4.675334 4.941795 5.258220 5.008775 3.837959 4.470326 3.541034 2.791130 3.882138 4.931614 5.253991 6.140621 3.665759 0.000000 9.265373 10.825254 4.507104 4.095203 4.312309 5.248780 3.852466 6.977264 7.171536 6.098795 6.654989 8.107294 8.420467 4.668106 9.275639 2.710835 2.155829 3.156681 3.399127 1.084191 3.869473 2.144709 3.373642 6.045269 5.871295 7.348903 7.078105 8.336260 8.224569 6.926185 6.507065 7.640376 6.006455 6.398815 7.927078 8.496395 8.978269 8.823225 2.539103 4.308789 0.000000 10.771566 12.530161 2.597951 5.853253 5.840884 4.535934 5.820654 8.070420 8.581337 7.595269 7.332218 9.106925 9.974724 6.278793 10.877232 4.682699 3.408697 5.206166 3.879519 2.165377 3.395899 1.083064 2.137668 5.380870 5.242790 6.708429 6.505053 7.726517 7.646177 8.286237 8.126318 8.158838 6.712132 6.839301 8.736868 9.711513 9.846883 10.409246 4.779107 4.961664 2.494354 0.000000 8.167770 10.029250 3.265767 5.177058 4.326815 2.709396 7.312223 5.172235 5.998211 5.530260 3.878822 6.135313 7.453868 4.791075 8.319901 5.037781 3.882845 6.283718 3.158713 4.111852 2.565619 3.698960 2.908569 2.156419 1.082935 3.408404 2.156161 3.876872 3.405226 5.667056 6.373672 4.332662 3.375208 3.386818 5.839038 7.060573 6.508661 7.991625 5.318656 3.557293 5.006254 4.382818 0.000000 10.058328 10.916665 4.966053 6.512130 6.881467 2.553099 8.305096 5.788206 7.242311 6.551155 4.922474 5.667101 8.378520 6.548144 9.530616 6.874212 5.891005 7.596255 4.504121 6.628580 3.878701 6.228309 4.931254 2.143244 3.400002 1.083796 3.872436 2.165779 3.411499 7.531886 6.906347 5.138140 5.422368 3.863384 4.758817 6.513865 5.922990 8.415652 7.704585 4.134407 7.705709 7.066854 4.291494 0.000000 7.644908 9.666968 5.475261 6.712748 5.387728 4.581649 9.387556 5.326331 6.084308 6.202361 3.816947 6.163307 7.383632 5.911093 8.019070 6.941322 6.073769 8.300296 5.299422 6.452364 4.879892 6.135757 5.354218 3.381417 2.143258 3.873204 1.084395 3.395891 2.153423 5.633792 7.161734 3.604332 3.448399 3.683138 6.068493 7.215586 6.115092 8.034374 7.114623 5.333798 7.256553 6.736473 2.471093 4.956741 0.000000 9.636992 10.582524 6.646181 7.799585 7.601432 4.505318 10.194485 5.928396 7.315662 7.133111 4.875555 5.697326 8.316335 7.415311 9.268023 8.382719 7.531658 9.347265 6.209928 8.300975 5.695708 7.937029 6.687759 3.384256 3.878431 2.143947 3.395580 1.084485 2.155983 7.508713 7.645634 4.537977 5.471451 4.129574 5.039084 6.682170 5.483532 8.456664 9.050352 5.747234 9.340497 8.739407 4.961329 2.490455 4.296380 0.000000 8.450857 9.952202 6.849403 7.885900 6.971993 5.254928 10.657010 5.707607 6.765732 6.975425 4.352053 5.950261 7.828121 7.142991 8.518503 8.412412 7.607080 9.644742 6.520701 8.234367 6.074165 7.904920 6.853753 3.864561 3.405172 3.402927 2.153896 2.156280 1.083986 6.621567 7.762817 3.725458 4.601323 4.049037 5.702158 7.034130 5.588036 8.267442 8.806525 6.226142 9.161240 8.611787 4.299910 4.310057 2.484709 2.487458 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2831,.3235,1.9723;-6.911,-.0376,-.4382;5.6869,.0352,.903;-.0108,-2.2851,-.7006;-.5423,-1.3189,1.2717;3.8346,.9731,-.8751;1.5787,-5.0534,-1.609;-1.7332,.8081,-.8174;-2.8186,.097,-.0363;-1.7371,-.7246,-.7366;-.7143,1.6045,-.0282;-2.0338,1.4009,-2.1805;-4.2055,.0004,-.5176;-.744,-1.4393,.0847;-5.2981,.0843,.2389;1.0396,-3.0195,-.0466;2.2905,-2.1822,.199;1.3264,-4.155,-.9339;2.478,-.972,-.4613;3.2551,-2.651,1.0931;3.6219,-.22,-.2158;4.4125,-1.9147,1.3248;4.5783,-.706,.6691;3.1644,2.1034,-.4152;2.6888,2.2199,.8888;3.0147,3.141,-1.3328;2.0469,3.3982,1.2701;2.373,4.3117,-.9363;1.8846,4.4455,.365;-2.6943,.1489,1.0387;-2.004,-1.2338,-1.6542;-1.0907,2.6189,.1331;-.5,1.165,.9458;.2239,1.6824,-.5836;-1.1038,1.521,-2.7442;-2.7074,.7826,-2.7762;-2.4878,2.3904,-2.0662;-4.3644,-.1493,-1.5795;.6742,-3.4194,.9038;1.7463,-.5851,-1.1591;3.1067,-3.5918,1.6113;5.1748,-2.2567,2.014;2.8039,1.4053,1.593;3.3955,3.0175,-2.3399;1.6687,3.4892,2.2823;2.2505,5.1189,-1.6502;1.3798,5.3556,.6679; 0.1983317 0.0797748 0.0639007 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= 762 RedAO= T EigKep= 1.16D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 7.23D-07 NBFU= 761 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= 767 767 767 767 767 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23304196636 -2150.23304196667 -0.000000000307 -2150.23304197 2 2.143007362163e+03 -1.098082409047e+04 3.724532078579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.27D-14 1.00D-09 XBig12= 2.96D+02 5.05D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.27D-14 1.00D-09 XBig12= 6.00D+01 1.16D+00. 141 vectors produced by pass 2 Test12= 7.27D-14 1.00D-09 XBig12= 1.28D+00 9.30D-02. 141 vectors produced by pass 3 Test12= 7.27D-14 1.00D-09 XBig12= 7.43D-03 6.91D-03. 141 vectors produced by pass 4 Test12= 7.27D-14 1.00D-09 XBig12= 2.73D-05 3.84D-04. 134 vectors produced by pass 5 Test12= 7.27D-14 1.00D-09 XBig12= 5.55D-08 1.24D-05. 60 vectors produced by pass 6 Test12= 7.27D-14 1.00D-09 XBig12= 7.97D-11 4.45D-07. 3 vectors produced by pass 7 Test12= 7.27D-14 1.00D-09 XBig12= 9.47D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 902 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 394.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.768 -23.964 413.027 -2.009 -13.214 361.125 436.507 -22.660 449.465 -8.001 -11.096 439.978 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT192304.200S 2024-09-21T13:18:55.000 -101.57455 -101.57316 -24.70635 -19.19563 -19.17665 -19.13530 -14.33719 -10.32653 -10.29578 -10.29001 -10.27537 -10.25566 -10.24579 -10.23639 -10.21319 -10.21177 -10.20383 -10.20282 -10.20244 -10.19801 -10.19734 -10.19659 -10.18100 -10.18062 -10.17904 -10.17823 -10.17377 -10.16411 -10.15880 -9.48893 -9.48744 -7.25374 -7.25234 -7.24362 -7.24335 -7.24206 -7.24189 -1.24463 -1.13527 -1.09459 -1.04989 -0.93739 -0.92514 -0.89776 -0.89099 -0.86344 -0.84470 -0.82268 -0.78306 -0.77625 -0.76143 -0.75656 -0.74331 -0.73403 -0.69571 -0.67788 -0.65708 -0.64018 -0.61942 -0.60855 -0.60191 -0.57792 -0.56747 -0.56413 -0.55308 -0.54197 -0.53186 -0.52129 -0.51376 -0.49981 -0.49577 -0.49116 -0.49030 -0.47758 -0.47369 -0.46305 -0.45485 -0.44846 -0.44583 -0.44027 -0.43562 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4.18868 4.22836 4.25072 4.30508 4.31850 4.52929 4.55538 4.61835 4.84222 4.85010 4.87834 5.10951 5.13632 5.17971 5.28134 5.40979 5.44365 5.66468 5.87726 5.89975 6.35414 6.46490 6.75436 9.74670 9.78098 23.50085 23.54719 23.64600 23.75779 23.79644 23.86411 23.88336 23.91623 23.94500 23.95528 23.97236 23.97785 24.00666 24.01532 24.03635 24.07620 24.08592 24.09726 24.17064 24.17927 24.19551 24.34874 25.79481 25.86004 25.91441 26.04601 26.43684 26.52800 35.87795 49.92674 49.98904 50.01837 66.81523 215.73673 215.77338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.372826 0.520268 -0.177424 0.147941 -0.220900 -0.061483 -0.330974 0.621642 0.559212 -0.132803 -1.248648 -0.434176 -0.626208 -0.704193 -0.673538 0.663838 1.020022 -0.531759 -0.005644 -0.533112 -0.777417 0.220517 0.052396 -0.294708 0.228067 -0.297245 -0.249332 -0.094293 -0.230634 0.187308 0.208143 0.172241 0.161454 0.181041 0.169527 0.156677 0.169844 0.191825 0.263751 0.178465 0.169943 0.180140 0.187767 0.158927 0.161928 0.163262 0.155519 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C 0.372826 0.520268 -0.177424 0.147941 -0.220900 -0.061483 -0.330974 0.621642 0.746520 0.075340 -0.733911 0.061871 -0.434383 -0.704193 -0.673538 0.927589 1.020022 -0.531759 0.172821 -0.363168 -0.777417 0.400657 0.052396 -0.294708 0.415835 -0.138319 -0.087404 0.068969 -0.075115 -0.00000 -3.37514852e-01 1.25051171e+00 1.11934412e-01 4.08767639e+02 -2.39643134e+01 4.13026868e+02 -2.00901601e+00 -1.32143015e+01 3.61125344e+02 -9.5241 -6.8599 -0.0015 -0.0014 -0.0010 5.0007 12.2294 14.0078 21.6262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2407 13.8473 21.5771 22.1584 30.2363 47.2037 62.7030 66.4233 72.7208 79.4474 85.4278 106.4639 135.0855 143.9570 167.2962 174.3382 198.0546 207.8863 224.5880 232.5155 241.8321 253.2398 264.7661 269.4441 300.1695 323.4088 350.9941 352.6318 362.9206 372.3256 400.5685 421.7279 425.4125 441.9237 464.7519 467.8662 473.8432 496.1066 515.2407 531.9812 549.9529 590.6405 599.1886 626.0230 632.0581 638.3109 659.3909 662.9616 701.1508 741.7463 744.6346 756.6402 763.0704 789.5160 801.4557 823.6322 834.3096 839.6156 844.4395 859.7819 895.8719 913.6505 924.5497 938.9479 960.0261 968.4885 975.2612 981.4036 987.3617 989.8139 1003.9211 1010.9119 1014.0275 1017.7373 1043.3600 1048.5388 1076.6428 1102.9950 1105.1891 1127.8263 1132.6537 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyfluthrin_beta CONF47 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 2963.1070130300 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0566223776 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931029 0.000000 11.025733 12.669309 0.000000 6.461140 7.261771 6.357606 0.000000 5.065893 6.717584 6.385337 2.259668 0.000000 9.574032 10.801891 2.733559 5.043150 5.386978 0.000000 9.424478 9.929976 7.005816 3.318894 5.171419 6.476576 0.000000 4.540766 5.260044 7.656117 3.542397 3.210465 5.570624 6.778859 0.000000 3.187343 4.114248 8.557481 3.741659 2.982875 6.762915 6.952484 1.514542 0.000000 4.583703 5.227821 7.640795 2.327387 2.411235 5.826286 5.522163 1.534844 1.528128 0.000000 5.149438 6.423686 6.656225 4.009528 3.204035 4.669977 7.216971 1.515065 2.588601 2.640602 0.000000 5.381835 5.375111 8.425114 4.457471 4.641068 6.027065 7.418501 1.516464 2.629356 2.586596 2.532780 0.000000 2.732213 2.706873 9.994011 4.780501 4.285052 8.106697 7.758201 2.618128 1.471234 2.582010 3.873200 3.072960 0.000000 5.222378 6.345842 6.648384 1.367399 1.210005 5.263581 4.617939 2.615999 2.584385 1.473639 3.046102 3.855060 3.797066 0.000000 1.749911 1.753456 11.005205 5.869654 5.064950 9.243276 8.780748 3.787875 2.494746 3.779770 4.836730 4.271127 1.331541 4.804679 0.000000 7.431539 8.500446 5.641799 1.438898 2.670621 4.943570 2.620825 4.788890 4.959734 3.667817 4.945491 5.791284 6.070703 2.386534 7.062725 0.000000 8.171982 9.469550 4.116793 2.473004 3.149665 3.673366 3.466948 5.115196 5.599385 4.384214 4.839333 6.099140 6.890246 3.126202 7.919931 1.525135 0.000000 8.496374 9.222473 6.320289 2.310634 4.049724 5.708918 1.151746 5.831609 6.005585 4.603462 6.177133 6.611555 6.931334 3.563607 7.951842 1.469381 2.470861 0.000000 8.236144 9.435374 3.629454 2.824101 3.499366 2.407262 4.334073 4.585831 5.420089 4.231302 4.125079 5.379783 6.754120 3.301201 7.878677 2.536359 1.391304 3.417793 0.000000 9.084113 10.607766 3.628445 3.743986 4.028231 4.164606 3.985388 6.363926 6.761496 5.655198 5.926483 7.423408 8.079972 4.298632 9.020509 2.518528 1.396341 3.176590 2.416483 0.000000 9.185951 10.536829 2.362447 4.206700 4.556427 1.379571 5.429353 5.486031 6.450837 5.407862 4.708129 6.202742 7.836376 4.542990 8.936795 3.812363 2.407290 4.611900 1.390807 2.785328 0.000000 9.971635 11.612677 2.367298 4.879072 4.990806 3.676010 5.146784 7.055050 7.628217 6.594242 6.363967 8.052058 9.018519 5.324860 9.973583 3.804957 2.417039 4.432266 2.796692 1.391218 2.423002 0.000000 10.000265 11.561890 1.353877 5.042784 5.192275 2.399295 5.752188 6.658679 7.473781 6.470006 5.816891 7.501920 8.891776 5.404345 9.917355 4.287994 2.763036 5.004046 2.399975 2.390424 1.390657 1.385161 0.000000 8.957032 10.300423 3.518283 5.424291 5.319589 1.392297 7.426995 5.082024 6.321892 5.668007 3.929775 5.534577 7.664856 5.298817 8.724654 5.558328 4.416727 6.543373 3.151426 4.988826 2.376393 4.553147 3.326772 0.000000 8.265615 9.950494 3.709732 5.487157 4.807252 2.445186 7.769953 4.945547 5.974426 5.558802 3.577747 5.691556 7.378055 5.081411 8.292980 5.571859 4.473537 6.768882 3.472034 4.908014 2.836159 4.500748 3.489899 1.392878 0.000000 9.365583 10.460517 4.667550 6.244675 6.271077 2.362606 8.323879 5.315143 6.706271 6.154502 4.238845 5.406825 7.915782 6.092372 8.995334 6.595977 5.586341 7.499434 4.238426 6.284177 3.593407 5.880272 4.609950 1.393189 2.426914 0.000000 7.979717 9.745124 4.969346 6.357554 5.381053 3.698566 8.940856 5.035505 6.023154 5.945051 3.539401 5.705132 7.337220 5.709369 8.123757 6.628379 5.687477 7.901174 4.720393 6.171290 4.216622 5.816078 4.859394 2.401147 1.394938 2.788838 0.000000 9.109345 10.264301 5.714378 7.018241 6.714005 3.645108 9.422765 5.399087 6.747291 6.503601 4.205294 5.425903 7.876508 6.620625 8.837266 7.504368 6.592876 8.531149 5.306013 7.305926 4.755516 6.931167 5.711195 2.402998 2.793963 1.392643 2.410171 0.000000 8.423141 9.904803 5.847872 7.073094 6.319812 4.171104 9.706631 5.264719 6.417963 6.407794 3.870370 5.577006 7.591281 6.451297 8.403992 7.523871 6.642109 8.715899 5.512100 7.264210 5.012157 6.911131 5.821143 2.780590 2.423655 2.420951 1.393637 1.396340 0.000000 2.757482 4.471733 8.383092 4.018858 2.615358 6.853393 7.234189 2.191650 1.083411 2.197943 2.679081 3.516649 2.174393 2.690030 2.724655 5.015876 5.566613 6.211400 5.500801 6.575590 6.450157 7.405935 7.332039 6.344977 5.769649 6.867955 5.752465 6.848817 6.315088 0.000000 5.131149 5.195034 8.203599 2.446916 3.271761 6.290168 5.237103 2.223200 2.247698 1.082767 3.516078 2.686840 2.768010 2.157178 4.021484 3.877710 4.772424 4.488199 4.645353 6.100338 5.894666 7.107011 7.000179 6.275694 6.357355 6.665483 6.812964 7.101042 7.172965 3.104822 0.000000 5.121260 6.423286 7.294157 5.090237 4.135654 5.290020 8.308106 2.143630 3.061712 3.514682 1.093915 2.779478 4.120923 4.073297 4.912994 6.030074 5.872554 7.270947 5.097348 6.897831 5.512680 7.229098 6.593939 4.321179 3.874896 4.390382 3.427120 4.000771 3.498960 3.080958 4.344072 0.000000 4.963844 6.668019 6.289353 3.853968 2.505565 4.705455 7.036773 2.181073 2.735158 2.816256 1.089813 3.490222 4.150773 2.753810 4.968874 4.567806 4.421272 5.930540 3.926123 5.355788 4.500811 5.810439 5.419065 4.020047 3.359197 4.631319 3.402851 4.658074 4.096949 2.419930 3.843886 1.767276 0.000000 6.221447 7.340750 5.896422 3.976191 3.610742 3.691255 6.946803 2.156293 3.474219 3.108506 1.093080 2.779665 4.738551 3.336029 5.807197 4.802253 4.451759 5.950947 3.484453 5.547834 3.911599 5.841762 5.121952 2.975268 2.921011 3.236810 3.115088 3.414058 3.360381 3.674187 3.822771 1.766048 1.769412 0.000000 6.414520 6.439783 7.850067 4.456171 4.950569 5.308644 7.190759 2.148729 3.507319 3.078059 2.745085 1.094151 4.109886 4.110479 5.343742 5.699775 5.822119 6.434290 4.925002 7.150596 5.635233 7.667536 6.992574 4.897069 5.298159 4.645238 5.437451 4.810847 5.210585 4.326997 3.096328 3.079657 3.755962 2.541060 0.000000 5.421545 4.879471 9.195657 4.581576 5.048745 6.815335 7.334307 2.187811 2.826573 2.715371 3.492802 1.091269 2.820933 4.120304 4.036114 5.995592 6.528460 6.636706 5.943540 7.893879 6.900799 8.647995 8.195588 6.465107 6.679567 6.355138 6.768899 6.453667 6.661102 3.867208 2.412376 3.801240 4.344189 3.769584 1.765753 0.000000 5.328707 5.301871 9.010581 5.464561 5.355961 6.587989 8.494487 2.152368 3.080531 3.469138 2.813684 1.094735 3.325806 4.725954 4.304569 6.766770 6.990878 7.659858 6.208138 8.269191 6.896910 8.811871 8.185374 5.895485 5.963103 5.601708 5.719376 5.347482 5.408564 3.835037 3.679478 2.615549 3.811224 3.170670 1.769531 1.771242 0.000000 3.699041 2.792870 10.355036 4.928344 4.909826 8.305460 7.705327 2.901826 2.198125 2.818577 4.336600 2.862869 1.084141 4.188231 2.057414 6.308081 7.182181 6.989163 6.981824 8.453359 8.102249 9.412086 9.237917 7.944459 7.839213 8.083206 7.862002 8.105960 7.996464 3.119844 2.598739 4.616596 4.799834 5.039846 3.844257 2.246382 3.195081 0.000000 7.116214 8.412686 6.087787 2.080836 2.455067 5.696165 3.130829 5.160455 5.044719 3.970805 5.294936 6.330956 6.125977 2.569621 6.956085 1.093882 2.153988 2.084110 3.332679 2.699472 4.492073 4.051700 4.760241 6.200211 5.988356 7.315668 6.964113 8.126592 7.975674 4.909013 4.300320 6.337983 4.732571 5.333268 6.393487 6.529519 7.250775 6.499890 0.000000 7.748715 8.704452 4.490659 2.487435 3.418299 2.621058 4.493989 3.763612 4.750182 3.511667 3.482491 4.390459 6.014845 2.911769 7.212887 2.768234 2.165928 3.601535 1.082610 3.408405 2.131019 3.879031 3.373047 3.129394 3.598659 3.939959 4.675334 4.941795 5.258220 5.008775 3.837959 4.470326 3.541034 2.791130 3.882138 4.931614 5.253991 6.140621 3.665759 0.000000 9.265373 10.825254 4.507104 4.095203 4.312309 5.248780 3.852466 6.977264 7.171536 6.098795 6.654989 8.107294 8.420467 4.668106 9.275639 2.710835 2.155829 3.156681 3.399127 1.084191 3.869473 2.144709 3.373642 6.045269 5.871295 7.348903 7.078105 8.336260 8.224569 6.926185 6.507065 7.640376 6.006455 6.398815 7.927078 8.496395 8.978269 8.823225 2.539103 4.308789 0.000000 10.771566 12.530161 2.597951 5.853253 5.840884 4.535934 5.820654 8.070420 8.581337 7.595269 7.332218 9.106925 9.974724 6.278793 10.877232 4.682699 3.408697 5.206166 3.879519 2.165377 3.395899 1.083064 2.137668 5.380870 5.242790 6.708429 6.505053 7.726517 7.646177 8.286237 8.126318 8.158838 6.712132 6.839301 8.736868 9.711513 9.846883 10.409246 4.779107 4.961664 2.494354 0.000000 8.167770 10.029250 3.265767 5.177058 4.326815 2.709396 7.312223 5.172235 5.998211 5.530260 3.878822 6.135313 7.453868 4.791075 8.319901 5.037781 3.882845 6.283718 3.158713 4.111852 2.565619 3.698960 2.908569 2.156419 1.082935 3.408404 2.156161 3.876872 3.405226 5.667056 6.373672 4.332662 3.375208 3.386818 5.839038 7.060573 6.508661 7.991625 5.318656 3.557293 5.006254 4.382818 0.000000 10.058328 10.916665 4.966053 6.512130 6.881467 2.553099 8.305096 5.788206 7.242311 6.551155 4.922474 5.667101 8.378520 6.548144 9.530616 6.874212 5.891005 7.596255 4.504121 6.628580 3.878701 6.228309 4.931254 2.143244 3.400002 1.083796 3.872436 2.165779 3.411499 7.531886 6.906347 5.138140 5.422368 3.863384 4.758817 6.513865 5.922990 8.415652 7.704585 4.134407 7.705709 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7.607080 9.644742 6.520701 8.234367 6.074165 7.904920 6.853753 3.864561 3.405172 3.402927 2.153896 2.156280 1.083986 6.621567 7.762817 3.725458 4.601323 4.049037 5.702158 7.034130 5.588036 8.267442 8.806525 6.226142 9.161240 8.611787 4.299910 4.310057 2.484709 2.487458 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2831,.3235,1.9723;-6.911,-.0376,-.4382;5.6869,.0352,.903;-.0108,-2.2851,-.7006;-.5423,-1.3189,1.2717;3.8346,.9731,-.8751;1.5787,-5.0534,-1.609;-1.7332,.8081,-.8174;-2.8186,.097,-.0363;-1.7371,-.7246,-.7366;-.7143,1.6045,-.0282;-2.0338,1.4009,-2.1805;-4.2055,.0004,-.5176;-.744,-1.4393,.0847;-5.2981,.0843,.2389;1.0396,-3.0195,-.0466;2.2905,-2.1822,.199;1.3264,-4.155,-.9339;2.478,-.972,-.4613;3.2551,-2.651,1.0931;3.6219,-.22,-.2158;4.4125,-1.9147,1.3248;4.5783,-.706,.6691;3.1644,2.1034,-.4152;2.6888,2.2199,.8888;3.0147,3.141,-1.3328;2.0469,3.3982,1.2701;2.373,4.3117,-.9363;1.8846,4.4455,.365;-2.6943,.1489,1.0387;-2.004,-1.2338,-1.6542;-1.0907,2.6189,.1331;-.5,1.165,.9458;.2239,1.6824,-.5836;-1.1038,1.521,-2.7442;-2.7074,.7826,-2.7762;-2.4878,2.3904,-2.0662;-4.3644,-.1493,-1.5795;.6742,-3.4194,.9038;1.7463,-.5851,-1.1591;3.1067,-3.5918,1.6113;5.1748,-2.2567,2.014;2.8039,1.4053,1.593;3.3955,3.0175,-2.3399;1.6687,3.4892,2.2823;2.2505,5.1189,-1.6502;1.3798,5.3556,.6679; 0.1983317 0.0797748 0.0639007 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= 762 RedAO= T EigKep= 1.16D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 7.23D-07 NBFU= 761 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= 767 767 767 767 767 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23304196668 -2150.23304196663 0.000000000048 -2150.23304197 2 2.143007362205e+03 -1.098082408935e+04 3.724532077423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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. PT2296S 2024-09-21T13:24:42.000 -101.57455 -101.57316 -24.70635 -19.19563 -19.17665 -19.13530 -14.33719 -10.32653 -10.29578 -10.29001 -10.27537 -10.25566 -10.24579 -10.23639 -10.21319 -10.21177 -10.20383 -10.20282 -10.20244 -10.19801 -10.19734 -10.19659 -10.18100 -10.18062 -10.17904 -10.17823 -10.17377 -10.16411 -10.15880 -9.48893 -9.48744 -7.25374 -7.25234 -7.24362 -7.24335 -7.24206 -7.24189 -1.24463 -1.13527 -1.09459 -1.04989 -0.93739 -0.92514 -0.89776 -0.89099 -0.86344 -0.84470 -0.82268 -0.78306 -0.77625 -0.76143 -0.75656 -0.74331 -0.73403 -0.69571 -0.67788 -0.65708 -0.64018 -0.61942 -0.60855 -0.60191 -0.57792 -0.56747 -0.56413 -0.55308 -0.54197 -0.53186 -0.52129 -0.51376 -0.49981 -0.49577 -0.49116 -0.49030 -0.47758 -0.47369 -0.46305 -0.45485 -0.44846 -0.44583 -0.44027 -0.43562 -0.43109 -0.42543 -0.41905 -0.41545 -0.40820 -0.40802 -0.40262 -0.39646 -0.39262 -0.38624 -0.38200 -0.37882 -0.37587 -0.36873 -0.36575 -0.36157 -0.35686 -0.35203 -0.34838 -0.33987 -0.33925 -0.33439 -0.33092 -0.32342 -0.30877 -0.29410 -0.27695 -0.26486 -0.26284 -0.24943 -0.24138 -0.04043 -0.03705 -0.03364 -0.02101 -0.01898 -0.01345 -0.01112 -0.00691 0.00149 0.00785 0.00954 0.01557 0.01783 0.01835 0.02005 0.02798 0.03043 0.03174 0.03545 0.04009 0.04421 0.04867 0.05031 0.05460 0.05805 0.06179 0.06311 0.06614 0.07080 0.07372 0.07762 0.08400 0.08453 0.08553 0.08843 0.09160 0.09505 0.09701 0.09812 0.10152 0.10516 0.10560 0.10832 0.11062 0.11138 0.11720 0.11922 0.12064 0.12497 0.12898 0.13143 0.13262 0.13610 0.13637 0.13865 0.14233 0.14373 0.14488 0.14678 0.14709 0.15016 0.15481 0.15712 0.15882 0.16304 0.16507 0.16758 0.16972 0.17189 0.17285 0.17425 0.17820 0.17940 0.18403 0.18637 0.18824 0.19008 0.19341 0.19408 0.19642 0.20093 0.20439 0.20660 0.20832 0.20873 0.21133 0.21394 0.21762 0.22021 0.22062 0.22407 0.22533 0.22590 0.22798 0.22909 0.23213 0.23464 0.23691 0.23842 0.24027 0.24281 0.24413 0.24541 0.24774 0.25032 0.25344 0.25666 0.25823 0.26092 0.26198 0.26383 0.26683 0.26831 0.27122 0.27181 0.27699 0.27904 0.28304 0.28366 0.28563 0.28778 0.29101 0.29603 0.29721 0.30234 0.30280 0.30680 0.30889 0.31046 0.31571 0.31874 0.32267 0.32616 0.32864 0.33377 0.33550 0.33708 0.34012 0.34477 0.34825 0.35164 0.35451 0.35656 0.35915 0.36489 0.36770 0.37146 0.37378 0.37436 0.37953 0.38348 0.38542 0.39279 0.39734 0.40057 0.40828 0.41169 0.41667 0.41974 0.43113 0.43328 0.43989 0.44591 0.44952 0.45313 0.45809 0.46189 0.46734 0.47162 0.47832 0.48153 0.48556 0.48964 0.49689 0.50190 0.50483 0.51457 0.52325 0.52517 0.53519 0.53885 0.54432 0.54926 0.55348 0.55454 0.56324 0.56708 0.56868 0.57589 0.57666 0.58212 0.58563 0.59022 0.59532 0.59996 0.60557 0.61351 0.61758 0.61964 0.62503 0.63181 0.63397 0.64032 0.64220 0.65093 0.65402 0.66198 0.66438 0.66560 0.67035 0.67201 0.68209 0.68419 0.68774 0.68882 0.69210 0.69507 0.70130 0.70227 0.70651 0.71020 0.71390 0.71951 0.72305 0.72443 0.72525 0.72850 0.73167 0.73454 0.73990 0.74200 0.75148 0.75578 0.76023 0.76703 0.76890 0.77220 0.77312 0.77517 0.78522 0.78734 0.79654 0.80013 0.80598 0.80873 0.81876 0.82521 0.83017 0.83142 0.83470 0.84365 0.85023 0.85587 0.85937 0.86134 0.86599 0.87306 0.87577 0.88056 0.88229 0.88590 0.89087 0.89871 0.89901 0.90582 0.91439 0.92026 0.92183 0.92946 0.93389 0.93904 0.94060 0.94626 0.94706 0.95026 0.95567 0.96242 0.96821 0.97601 0.97877 0.98837 0.99417 1.00686 1.01123 1.01507 1.02132 1.02920 1.03156 1.03733 1.03845 1.05181 1.05592 1.06425 1.07728 1.08585 1.08876 1.09760 1.10086 1.10535 1.12072 1.12430 1.13356 1.14384 1.14514 1.15766 1.16550 1.16988 1.17998 1.18610 1.19724 1.21092 1.21732 1.22543 1.23144 1.24266 1.25580 1.27221 1.28713 1.29228 1.30908 1.31415 1.31880 1.33129 1.34416 1.35367 1.36442 1.37217 1.38230 1.39139 1.39901 1.41335 1.43009 1.44093 1.45051 1.45656 1.46329 1.46851 1.47127 1.47910 1.49071 1.49429 1.50324 1.50417 1.50841 1.51458 1.51832 1.52572 1.53453 1.53869 1.54868 1.55008 1.56619 1.56970 1.57444 1.57793 1.58101 1.58491 1.58877 1.59525 1.60182 1.61147 1.61863 1.62327 1.63306 1.64253 1.64418 1.64871 1.66326 1.66755 1.67142 1.68151 1.68997 1.69550 1.70288 1.71161 1.72247 1.72923 1.73915 1.74533 1.74825 1.76075 1.76123 1.76969 1.77676 1.77997 1.78739 1.79996 1.80178 1.80664 1.81379 1.81841 1.82135 1.83766 1.84504 1.85683 1.86062 1.87349 1.88495 1.90152 1.90851 1.91438 1.91584 1.92503 1.92741 1.93399 1.94367 1.94580 1.95721 1.96768 1.97000 1.97519 1.98316 1.99335 2.00101 2.00537 2.01115 2.01948 2.02487 2.03461 2.03794 2.04896 2.05846 2.06363 2.07325 2.07821 2.09009 2.09272 2.10198 2.10504 2.11207 2.12729 2.14016 2.15174 2.16573 2.17638 2.18467 2.19269 2.20333 2.21024 2.22180 2.23458 2.24085 2.25243 2.25913 2.26884 2.27473 2.29053 2.30560 2.31760 2.32692 2.33421 2.33884 2.34626 2.35366 2.38557 2.40561 2.41496 2.42806 2.43493 2.44502 2.45866 2.47089 2.47917 2.48953 2.49563 2.50611 2.53116 2.54052 2.54410 2.56049 2.56693 2.57883 2.58417 2.59146 2.60474 2.63334 2.64122 2.64244 2.65140 2.65659 2.66539 2.68315 2.68700 2.69920 2.71293 2.72200 2.72493 2.73927 2.74185 2.74545 2.75372 2.75672 2.76396 2.76791 2.77337 2.77608 2.77882 2.78886 2.79795 2.80163 2.80780 2.82317 2.82994 2.83745 2.84446 2.84558 2.85007 2.85774 2.86867 2.87957 2.88999 2.89316 2.91454 2.92099 2.92771 2.93766 2.94118 2.95279 2.95942 2.96482 2.97446 2.98769 3.00530 3.03386 3.04493 3.05521 3.06353 3.07570 3.08572 3.08814 3.09627 3.10780 3.11635 3.13133 3.14181 3.14691 3.15440 3.16135 3.18461 3.18474 3.20058 3.20428 3.21528 3.23269 3.26860 3.29605 3.30767 3.33947 3.36131 3.36676 3.37167 3.38869 3.41434 3.42711 3.43734 3.46012 3.51918 3.55253 3.56274 3.56762 3.61757 3.63827 3.65503 3.66075 3.68393 3.69094 3.72186 3.77706 3.78475 3.78592 3.81265 3.83576 3.84716 3.86459 3.88593 3.89558 3.95591 3.97081 3.98535 3.99677 4.01174 4.03303 4.06523 4.06688 4.10561 4.13390 4.16002 4.16495 4.18005 4.18868 4.22836 4.25072 4.30508 4.31850 4.52929 4.55538 4.61835 4.84222 4.85010 4.87834 5.10951 5.13632 5.17971 5.28134 5.40979 5.44365 5.66468 5.87726 5.89975 6.35414 6.46490 6.75436 9.74670 9.78098 23.50085 23.54719 23.64600 23.75779 23.79644 23.86411 23.88336 23.91623 23.94500 23.95528 23.97236 23.97785 24.00666 24.01532 24.03635 24.07620 24.08592 24.09726 24.17064 24.17927 24.19551 24.34874 25.79481 25.86004 25.91441 26.04601 26.43684 26.52800 35.87795 49.92674 49.98904 50.01837 66.81523 215.73673 215.77338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.372826 0.520268 -0.177424 0.147941 -0.220900 -0.061483 -0.330974 0.621642 0.559212 -0.132803 -1.248648 -0.434176 -0.626208 -0.704193 -0.673538 0.663838 1.020022 -0.531759 -0.005644 -0.533112 -0.777417 0.220517 0.052396 -0.294708 0.228067 -0.297245 -0.249332 -0.094293 -0.230634 0.187308 0.208143 0.172241 0.161454 0.181041 0.169527 0.156677 0.169844 0.191825 0.263751 0.178465 0.169943 0.180140 0.187767 0.158927 0.161928 0.163262 0.155519 -0.00000 -0.8579 3.1785 0.2845 3.3045 -216.4966 -193.6594 -180.6499 -3.5650 18.6248 -19.4766 -19.5613 3.2759 16.2854 -3.5650 18.6248 -19.4766 22.0866 180.2264 15.6266 -32.0137 -56.1816 -6.9302 -1.6367 35.9746 90.7157 -56.3906 -15465.4178 -6359.8674 -1416.9723 -256.2398 292.0296 236.8822 -560.5751 36.7145 -73.1621 -3383.2183 -2488.8128 -1256.2977 -166.8148 148.4516 37.1604 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Cyfluthrin_beta CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.233042 RMSD=6.364e-10 Dipole=-0.9752615,-0.6237484,-0.5916318 Quadrupole=2.5398781,-3.7554924,1.2156143,16.8583985,-16.5881981,-4.4808473 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -3.9877080178 3.6608909654 -1.6634956631 0 -5.537091451 4.0243823637 0.7978491573 0 4.5820495141 -3.2718139938 -1.4111988797 0 1.145934803 1.2562293997 1.4364476586 0 0.5572648091 1.635797228 -0.7119232358 0 2.2220652599 -3.4435581941 -0.0425050212 0 3.8341464029 1.876010808 3.2815614766 0 -2.0422840295 0.1135514992 0.3981211991 0 -2.321723367 1.5643769851 0.0651688858 0 -1.1312038539 1.2149566353 0.9572139569 0 -1.5506851429 -0.7771326113 -0.7245692968 0 -2.8984029307 -0.6177696796 1.413942427 0 -3.4506081349 2.3064679347 0.6477920305 0 0.2317943057 1.406208401 0.4306480455 0 -4.2063641736 3.1980313227 0.0098663178 0 2.5319741645 1.3642790142 1.0654386936 0 3.0728977906 0.1022026168 0.4016604117 0 3.2448300064 1.6531492544 2.3174254082 0 2.3789816636 -1.1006364974 0.4875941814 0 4.2840879459 0.1662406751 -0.2902108289 0 2.8858998749 -2.2375711939 -0.132694768 0 4.8080449654 -0.9731057168 -0.8925779251 0 4.098826484 -2.1599544019 -0.8084989681 0 1.1255682689 -3.6508304725 -0.8751054823 0 0.9447909619 -2.9591669902 -2.0705265447 0 0.2164205583 -4.6208865645 -0.4586720734 0 -0.1732506983 -3.2462906167 -2.8537215995 0 -0.8940048443 -4.8971584932 -1.2524499285 0 -1.0954058475 -4.2107494117 -2.4516353462 0 -2.0393286689 1.8480543914 -0.9415886675 0 -1.2261414256 1.3958586962 2.020532582 0 -2.4082970637 -1.194049075 -1.2606030723 0 -0.9299480726 -0.2431540276 -1.4437661022 0 -0.9707094331 -1.6126392886 -0.3240936865 0 -2.3512616476 -1.480764793 1.8051477274 0 -3.1844370224 0.0077849215 2.2611338509 0 -3.8118451673 -0.9870115918 0.9367329159 0 -3.7002447913 2.1170505745 1.6856576046 0 2.6695369659 2.218077986 0.3956016969 0 1.4380469568 -1.1781870118 1.0173787066 0 4.8223511003 1.1046950817 -0.361242276 0 5.7449819884 -0.9488086441 -1.4353356289 0 1.6533691961 -2.2020112771 -2.3825848476 0 0.3862513322 -5.1399467878 0.4774619867 0 -0.3209394866 -2.7042216016 -3.7812240241 0 -1.6059502586 -5.6481294062 -0.9279739979 0 -1.964490438 -4.4238961564 -3.0634241659 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9877,3.6609,-1.6635;-5.5371,4.0244,.7978;4.582,-3.2718,-1.4112;1.1459,1.2562,1.4364;.5573,1.6358,-.7119;2.2221,-3.4436,-.0425;3.8341,1.876,3.2816;-2.0423,.1136,.3981;-2.3217,1.5644,.0652;-1.1312,1.215,.9572;-1.5507,-.7771,-.7246;-2.8984,-.6178,1.4139;-3.4506,2.3065,.6478;.2318,1.4062,.4306;-4.2064,3.198,.0099;2.532,1.3643,1.0654;3.0729,.1022,.4017;3.2448,1.6531,2.3174;2.379,-1.1006,.4876;4.2841,.1662,-.2902;2.8859,-2.2376,-.1327;4.808,-.9731,-.8926;4.0988,-2.16,-.8085;1.1256,-3.6508,-.8751;.9448,-2.9592,-2.0705;.2164,-4.6209,-.4587;-.1733,-3.2463,-2.8537;-.894,-4.8972,-1.2525;-1.0954,-4.2107,-2.4516;-2.0393,1.8481,-.9416;-1.2261,1.3959,2.0205;-2.4083,-1.194,-1.2606;-.9299,-.2432,-1.4438;-.9707,-1.6126,-.3241;-2.3513,-1.4808,1.8051;-3.1844,.0078,2.2611;-3.8118,-.987,.9367;-3.7002,2.1171,1.6857;2.6695,2.2181,.3956;1.438,-1.1782,1.0174;4.8224,1.1047,-.3612;5.745,-.9488,-1.4353;1.6534,-2.202,-2.3826;.3863,-5.1399,.4775;-.3209,-2.7042,-3.7812;-1.6059,-5.6481,-.928;-1.9645,-4.4239,-3.0634; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cyfluthrin_beta CONF47 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 2963.1070130300 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0566223776 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931029 0.000000 11.025733 12.669309 0.000000 6.461140 7.261771 6.357606 0.000000 5.065893 6.717584 6.385337 2.259668 0.000000 9.574032 10.801891 2.733559 5.043150 5.386978 0.000000 9.424478 9.929976 7.005816 3.318894 5.171419 6.476576 0.000000 4.540766 5.260044 7.656117 3.542397 3.210465 5.570624 6.778859 0.000000 3.187343 4.114248 8.557481 3.741659 2.982875 6.762915 6.952484 1.514542 0.000000 4.583703 5.227821 7.640795 2.327387 2.411235 5.826286 5.522163 1.534844 1.528128 0.000000 5.149438 6.423686 6.656225 4.009528 3.204035 4.669977 7.216971 1.515065 2.588601 2.640602 0.000000 5.381835 5.375111 8.425114 4.457471 4.641068 6.027065 7.418501 1.516464 2.629356 2.586596 2.532780 0.000000 2.732213 2.706873 9.994011 4.780501 4.285052 8.106697 7.758201 2.618128 1.471234 2.582010 3.873200 3.072960 0.000000 5.222378 6.345842 6.648384 1.367399 1.210005 5.263581 4.617939 2.615999 2.584385 1.473639 3.046102 3.855060 3.797066 0.000000 1.749911 1.753456 11.005205 5.869654 5.064950 9.243276 8.780748 3.787875 2.494746 3.779770 4.836730 4.271127 1.331541 4.804679 0.000000 7.431539 8.500446 5.641799 1.438898 2.670621 4.943570 2.620825 4.788890 4.959734 3.667817 4.945491 5.791284 6.070703 2.386534 7.062725 0.000000 8.171982 9.469550 4.116793 2.473004 3.149665 3.673366 3.466948 5.115196 5.599385 4.384214 4.839333 6.099140 6.890246 3.126202 7.919931 1.525135 0.000000 8.496374 9.222473 6.320289 2.310634 4.049724 5.708918 1.151746 5.831609 6.005585 4.603462 6.177133 6.611555 6.931334 3.563607 7.951842 1.469381 2.470861 0.000000 8.236144 9.435374 3.629454 2.824101 3.499366 2.407262 4.334073 4.585831 5.420089 4.231302 4.125079 5.379783 6.754120 3.301201 7.878677 2.536359 1.391304 3.417793 0.000000 9.084113 10.607766 3.628445 3.743986 4.028231 4.164606 3.985388 6.363926 6.761496 5.655198 5.926483 7.423408 8.079972 4.298632 9.020509 2.518528 1.396341 3.176590 2.416483 0.000000 9.185951 10.536829 2.362447 4.206700 4.556427 1.379571 5.429353 5.486031 6.450837 5.407862 4.708129 6.202742 7.836376 4.542990 8.936795 3.812363 2.407290 4.611900 1.390807 2.785328 0.000000 9.971635 11.612677 2.367298 4.879072 4.990806 3.676010 5.146784 7.055050 7.628217 6.594242 6.363967 8.052058 9.018519 5.324860 9.973583 3.804957 2.417039 4.432266 2.796692 1.391218 2.423002 0.000000 10.000265 11.561890 1.353877 5.042784 5.192275 2.399295 5.752188 6.658679 7.473781 6.470006 5.816891 7.501920 8.891776 5.404345 9.917355 4.287994 2.763036 5.004046 2.399975 2.390424 1.390657 1.385161 0.000000 8.957032 10.300423 3.518283 5.424291 5.319589 1.392297 7.426995 5.082024 6.321892 5.668007 3.929775 5.534577 7.664856 5.298817 8.724654 5.558328 4.416727 6.543373 3.151426 4.988826 2.376393 4.553147 3.326772 0.000000 8.265615 9.950494 3.709732 5.487157 4.807252 2.445186 7.769953 4.945547 5.974426 5.558802 3.577747 5.691556 7.378055 5.081411 8.292980 5.571859 4.473537 6.768882 3.472034 4.908014 2.836159 4.500748 3.489899 1.392878 0.000000 9.365583 10.460517 4.667550 6.244675 6.271077 2.362606 8.323879 5.315143 6.706271 6.154502 4.238845 5.406825 7.915782 6.092372 8.995334 6.595977 5.586341 7.499434 4.238426 6.284177 3.593407 5.880272 4.609950 1.393189 2.426914 0.000000 7.979717 9.745124 4.969346 6.357554 5.381053 3.698566 8.940856 5.035505 6.023154 5.945051 3.539401 5.705132 7.337220 5.709369 8.123757 6.628379 5.687477 7.901174 4.720393 6.171290 4.216622 5.816078 4.859394 2.401147 1.394938 2.788838 0.000000 9.109345 10.264301 5.714378 7.018241 6.714005 3.645108 9.422765 5.399087 6.747291 6.503601 4.205294 5.425903 7.876508 6.620625 8.837266 7.504368 6.592876 8.531149 5.306013 7.305926 4.755516 6.931167 5.711195 2.402998 2.793963 1.392643 2.410171 0.000000 8.423141 9.904803 5.847872 7.073094 6.319812 4.171104 9.706631 5.264719 6.417963 6.407794 3.870370 5.577006 7.591281 6.451297 8.403992 7.523871 6.642109 8.715899 5.512100 7.264210 5.012157 6.911131 5.821143 2.780590 2.423655 2.420951 1.393637 1.396340 0.000000 2.757482 4.471733 8.383092 4.018858 2.615358 6.853393 7.234189 2.191650 1.083411 2.197943 2.679081 3.516649 2.174393 2.690030 2.724655 5.015876 5.566613 6.211400 5.500801 6.575590 6.450157 7.405935 7.332039 6.344977 5.769649 6.867955 5.752465 6.848817 6.315088 0.000000 5.131149 5.195034 8.203599 2.446916 3.271761 6.290168 5.237103 2.223200 2.247698 1.082767 3.516078 2.686840 2.768010 2.157178 4.021484 3.877710 4.772424 4.488199 4.645353 6.100338 5.894666 7.107011 7.000179 6.275694 6.357355 6.665483 6.812964 7.101042 7.172965 3.104822 0.000000 5.121260 6.423286 7.294157 5.090237 4.135654 5.290020 8.308106 2.143630 3.061712 3.514682 1.093915 2.779478 4.120923 4.073297 4.912994 6.030074 5.872554 7.270947 5.097348 6.897831 5.512680 7.229098 6.593939 4.321179 3.874896 4.390382 3.427120 4.000771 3.498960 3.080958 4.344072 0.000000 4.963844 6.668019 6.289353 3.853968 2.505565 4.705455 7.036773 2.181073 2.735158 2.816256 1.089813 3.490222 4.150773 2.753810 4.968874 4.567806 4.421272 5.930540 3.926123 5.355788 4.500811 5.810439 5.419065 4.020047 3.359197 4.631319 3.402851 4.658074 4.096949 2.419930 3.843886 1.767276 0.000000 6.221447 7.340750 5.896422 3.976191 3.610742 3.691255 6.946803 2.156293 3.474219 3.108506 1.093080 2.779665 4.738551 3.336029 5.807197 4.802253 4.451759 5.950947 3.484453 5.547834 3.911599 5.841762 5.121952 2.975268 2.921011 3.236810 3.115088 3.414058 3.360381 3.674187 3.822771 1.766048 1.769412 0.000000 6.414520 6.439783 7.850067 4.456171 4.950569 5.308644 7.190759 2.148729 3.507319 3.078059 2.745085 1.094151 4.109886 4.110479 5.343742 5.699775 5.822119 6.434290 4.925002 7.150596 5.635233 7.667536 6.992574 4.897069 5.298159 4.645238 5.437451 4.810847 5.210585 4.326997 3.096328 3.079657 3.755962 2.541060 0.000000 5.421545 4.879471 9.195657 4.581576 5.048745 6.815335 7.334307 2.187811 2.826573 2.715371 3.492802 1.091269 2.820933 4.120304 4.036114 5.995592 6.528460 6.636706 5.943540 7.893879 6.900799 8.647995 8.195588 6.465107 6.679567 6.355138 6.768899 6.453667 6.661102 3.867208 2.412376 3.801240 4.344189 3.769584 1.765753 0.000000 5.328707 5.301871 9.010581 5.464561 5.355961 6.587989 8.494487 2.152368 3.080531 3.469138 2.813684 1.094735 3.325806 4.725954 4.304569 6.766770 6.990878 7.659858 6.208138 8.269191 6.896910 8.811871 8.185374 5.895485 5.963103 5.601708 5.719376 5.347482 5.408564 3.835037 3.679478 2.615549 3.811224 3.170670 1.769531 1.771242 0.000000 3.699041 2.792870 10.355036 4.928344 4.909826 8.305460 7.705327 2.901826 2.198125 2.818577 4.336600 2.862869 1.084141 4.188231 2.057414 6.308081 7.182181 6.989163 6.981824 8.453359 8.102249 9.412086 9.237917 7.944459 7.839213 8.083206 7.862002 8.105960 7.996464 3.119844 2.598739 4.616596 4.799834 5.039846 3.844257 2.246382 3.195081 0.000000 7.116214 8.412686 6.087787 2.080836 2.455067 5.696165 3.130829 5.160455 5.044719 3.970805 5.294936 6.330956 6.125977 2.569621 6.956085 1.093882 2.153988 2.084110 3.332679 2.699472 4.492073 4.051700 4.760241 6.200211 5.988356 7.315668 6.964113 8.126592 7.975674 4.909013 4.300320 6.337983 4.732571 5.333268 6.393487 6.529519 7.250775 6.499890 0.000000 7.748715 8.704452 4.490659 2.487435 3.418299 2.621058 4.493989 3.763612 4.750182 3.511667 3.482491 4.390459 6.014845 2.911769 7.212887 2.768234 2.165928 3.601535 1.082610 3.408405 2.131019 3.879031 3.373047 3.129394 3.598659 3.939959 4.675334 4.941795 5.258220 5.008775 3.837959 4.470326 3.541034 2.791130 3.882138 4.931614 5.253991 6.140621 3.665759 0.000000 9.265373 10.825254 4.507104 4.095203 4.312309 5.248780 3.852466 6.977264 7.171536 6.098795 6.654989 8.107294 8.420467 4.668106 9.275639 2.710835 2.155829 3.156681 3.399127 1.084191 3.869473 2.144709 3.373642 6.045269 5.871295 7.348903 7.078105 8.336260 8.224569 6.926185 6.507065 7.640376 6.006455 6.398815 7.927078 8.496395 8.978269 8.823225 2.539103 4.308789 0.000000 10.771566 12.530161 2.597951 5.853253 5.840884 4.535934 5.820654 8.070420 8.581337 7.595269 7.332218 9.106925 9.974724 6.278793 10.877232 4.682699 3.408697 5.206166 3.879519 2.165377 3.395899 1.083064 2.137668 5.380870 5.242790 6.708429 6.505053 7.726517 7.646177 8.286237 8.126318 8.158838 6.712132 6.839301 8.736868 9.711513 9.846883 10.409246 4.779107 4.961664 2.494354 0.000000 8.167770 10.029250 3.265767 5.177058 4.326815 2.709396 7.312223 5.172235 5.998211 5.530260 3.878822 6.135313 7.453868 4.791075 8.319901 5.037781 3.882845 6.283718 3.158713 4.111852 2.565619 3.698960 2.908569 2.156419 1.082935 3.408404 2.156161 3.876872 3.405226 5.667056 6.373672 4.332662 3.375208 3.386818 5.839038 7.060573 6.508661 7.991625 5.318656 3.557293 5.006254 4.382818 0.000000 10.058328 10.916665 4.966053 6.512130 6.881467 2.553099 8.305096 5.788206 7.242311 6.551155 4.922474 5.667101 8.378520 6.548144 9.530616 6.874212 5.891005 7.596255 4.504121 6.628580 3.878701 6.228309 4.931254 2.143244 3.400002 1.083796 3.872436 2.165779 3.411499 7.531886 6.906347 5.138140 5.422368 3.863384 4.758817 6.513865 5.922990 8.415652 7.704585 4.134407 7.705709 7.066854 4.291494 0.000000 7.644908 9.666968 5.475261 6.712748 5.387728 4.581649 9.387556 5.326331 6.084308 6.202361 3.816947 6.163307 7.383632 5.911093 8.019070 6.941322 6.073769 8.300296 5.299422 6.452364 4.879892 6.135757 5.354218 3.381417 2.143258 3.873204 1.084395 3.395891 2.153423 5.633792 7.161734 3.604332 3.448399 3.683138 6.068493 7.215586 6.115092 8.034374 7.114623 5.333798 7.256553 6.736473 2.471093 4.956741 0.000000 9.636992 10.582524 6.646181 7.799585 7.601432 4.505318 10.194485 5.928396 7.315662 7.133111 4.875555 5.697326 8.316335 7.415311 9.268023 8.382719 7.531658 9.347265 6.209928 8.300975 5.695708 7.937029 6.687759 3.384256 3.878431 2.143947 3.395580 1.084485 2.155983 7.508713 7.645634 4.537977 5.471451 4.129574 5.039084 6.682170 5.483532 8.456664 9.050352 5.747234 9.340497 8.739407 4.961329 2.490455 4.296380 0.000000 8.450857 9.952202 6.849403 7.885900 6.971993 5.254928 10.657010 5.707607 6.765732 6.975425 4.352053 5.950261 7.828121 7.142991 8.518503 8.412412 7.607080 9.644742 6.520701 8.234367 6.074165 7.904920 6.853753 3.864561 3.405172 3.402927 2.153896 2.156280 1.083986 6.621567 7.762817 3.725458 4.601323 4.049037 5.702158 7.034130 5.588036 8.267442 8.806525 6.226142 9.161240 8.611787 4.299910 4.310057 2.484709 2.487458 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2831,.3235,1.9723;-6.911,-.0376,-.4382;5.6869,.0352,.903;-.0108,-2.2851,-.7006;-.5423,-1.3189,1.2717;3.8346,.9731,-.8751;1.5787,-5.0534,-1.609;-1.7332,.8081,-.8174;-2.8186,.097,-.0363;-1.7371,-.7246,-.7366;-.7143,1.6045,-.0282;-2.0338,1.4009,-2.1805;-4.2055,.0004,-.5176;-.744,-1.4393,.0847;-5.2981,.0843,.2389;1.0396,-3.0195,-.0466;2.2905,-2.1822,.199;1.3264,-4.155,-.9339;2.478,-.972,-.4613;3.2551,-2.651,1.0931;3.6219,-.22,-.2158;4.4125,-1.9147,1.3248;4.5783,-.706,.6691;3.1644,2.1034,-.4152;2.6888,2.2199,.8888;3.0147,3.141,-1.3328;2.0469,3.3982,1.2701;2.373,4.3117,-.9363;1.8846,4.4455,.365;-2.6943,.1489,1.0387;-2.004,-1.2338,-1.6542;-1.0907,2.6189,.1331;-.5,1.165,.9458;.2239,1.6824,-.5836;-1.1038,1.521,-2.7442;-2.7074,.7826,-2.7762;-2.4878,2.3904,-2.0662;-4.3644,-.1493,-1.5795;.6742,-3.4194,.9038;1.7463,-.5851,-1.1591;3.1067,-3.5918,1.6113;5.1748,-2.2567,2.014;2.8039,1.4053,1.593;3.3955,3.0175,-2.3399;1.6687,3.4892,2.2823;2.2505,5.1189,-1.6502;1.3798,5.3556,.6679; 0.1983317 0.0797748 0.0639007 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= 762 RedAO= T EigKep= 1.16D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 7.23D-07 NBFU= 761 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= 767 767 767 767 767 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23304196668 -2150.23304196666 0.000000000012 -2150.23304197 2 2.143007362205e+03 -1.098082408935e+04 3.724532077423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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 4.7819 259.28 0.0066 0.000 112 113 0.67711 -2150.05730931 2 Singlet-A 4.9020 252.93 0.0405 0.000 110 113 -0.10274 112 114 0.50961 112 115 -0.43245 3 Singlet-A 5.1166 242.32 0.0858 0.000 109 119 -0.10061 111 113 -0.11396 111 114 0.25941 111 115 0.14901 111 117 -0.16916 112 114 0.35839 112 115 0.37887 112 116 0.22378 4 Singlet-A 5.1357 241.42 0.0265 0.000 108 114 -0.14830 108 115 0.15174 109 113 -0.19000 109 119 -0.16511 110 113 -0.28221 110 119 0.10768 111 113 0.10197 111 114 -0.22035 111 115 -0.10702 111 117 0.14666 112 116 0.40430 5 Singlet-A 5.1606 240.25 0.0654 0.000 110 113 -0.20821 111 113 -0.14672 111 114 0.33879 111 115 0.20875 111 117 -0.25114 112 114 -0.30033 112 115 -0.27332 6 Singlet-A 5.2000 238.43 0.0338 0.000 108 114 0.14296 108 115 -0.13729 109 114 -0.10403 109 115 0.11377 109 119 -0.12813 110 113 0.35177 112 113 0.13872 112 115 -0.25692 112 116 0.39745 7 Singlet-A 5.2614 235.65 0.0294 0.000 111 113 -0.38847 111 114 0.14524 111 117 0.51945 111 118 -0.16563 8 Singlet-A 5.3090 233.54 0.0892 0.000 111 113 0.54067 111 114 0.34393 111 117 0.24057 111 118 -0.10311 9 Singlet-A 5.4678 226.75 0.0198 0.000 111 114 -0.31825 111 115 0.61820 10 Singlet-A 5.5225 224.51 0.0022 0.000 109 113 0.56223 110 113 -0.27228 110 114 0.25424 112 119 -0.12244 PT77694.400S 2024-09-21T17:05:36.000 -101.57455 -101.57316 -24.70635 -19.19563 -19.17665 -19.13530 -14.33719 -10.32653 -10.29578 -10.29001 -10.27537 -10.25566 -10.24579 -10.23639 -10.21319 -10.21177 -10.20383 -10.20282 -10.20244 -10.19801 -10.19734 -10.19659 -10.18100 -10.18062 -10.17904 -10.17823 -10.17377 -10.16411 -10.15880 -9.48893 -9.48744 -7.25374 -7.25234 -7.24362 -7.24335 -7.24206 -7.24189 -1.24463 -1.13527 -1.09459 -1.04989 -0.93739 -0.92514 -0.89776 -0.89099 -0.86344 -0.84470 -0.82268 -0.78306 -0.77625 -0.76143 -0.75656 -0.74331 -0.73403 -0.69571 -0.67788 -0.65708 -0.64018 -0.61942 -0.60855 -0.60191 -0.57792 -0.56747 -0.56413 -0.55308 -0.54197 -0.53186 -0.52129 -0.51376 -0.49981 -0.49577 -0.49116 -0.49030 -0.47758 -0.47369 -0.46305 -0.45485 -0.44846 -0.44583 -0.44027 -0.43562 -0.43109 -0.42543 -0.41905 -0.41545 -0.40820 -0.40802 -0.40262 -0.39646 -0.39262 -0.38624 -0.38200 -0.37882 -0.37587 -0.36873 -0.36575 -0.36157 -0.35686 -0.35203 -0.34838 -0.33987 -0.33925 -0.33439 -0.33092 -0.32342 -0.30877 -0.29410 -0.27695 -0.26486 -0.26284 -0.24943 -0.24138 -0.04043 -0.03705 -0.03364 -0.02101 -0.01898 -0.01345 -0.01112 -0.00691 0.00149 0.00785 0.00954 0.01557 0.01783 0.01835 0.02005 0.02798 0.03043 0.03174 0.03545 0.04009 0.04421 0.04867 0.05031 0.05460 0.05805 0.06179 0.06311 0.06614 0.07080 0.07372 0.07762 0.08400 0.08453 0.08553 0.08843 0.09160 0.09505 0.09701 0.09812 0.10152 0.10516 0.10560 0.10832 0.11062 0.11138 0.11720 0.11922 0.12064 0.12497 0.12898 0.13143 0.13262 0.13610 0.13637 0.13865 0.14233 0.14373 0.14488 0.14678 0.14709 0.15016 0.15481 0.15712 0.15882 0.16304 0.16507 0.16758 0.16972 0.17189 0.17285 0.17425 0.17820 0.17940 0.18403 0.18637 0.18824 0.19008 0.19341 0.19408 0.19642 0.20093 0.20439 0.20660 0.20832 0.20873 0.21133 0.21394 0.21762 0.22021 0.22062 0.22407 0.22533 0.22590 0.22798 0.22909 0.23213 0.23464 0.23691 0.23842 0.24027 0.24281 0.24413 0.24541 0.24774 0.25032 0.25344 0.25666 0.25823 0.26092 0.26198 0.26383 0.26683 0.26831 0.27122 0.27181 0.27699 0.27904 0.28304 0.28366 0.28563 0.28778 0.29101 0.29603 0.29721 0.30234 0.30280 0.30680 0.30889 0.31046 0.31571 0.31874 0.32267 0.32616 0.32864 0.33377 0.33550 0.33708 0.34012 0.34477 0.34825 0.35164 0.35451 0.35656 0.35915 0.36489 0.36770 0.37146 0.37378 0.37436 0.37953 0.38348 0.38542 0.39279 0.39734 0.40057 0.40828 0.41169 0.41667 0.41974 0.43113 0.43328 0.43989 0.44591 0.44952 0.45313 0.45809 0.46189 0.46734 0.47162 0.47832 0.48153 0.48556 0.48964 0.49689 0.50190 0.50483 0.51457 0.52325 0.52517 0.53519 0.53885 0.54432 0.54926 0.55348 0.55454 0.56324 0.56708 0.56868 0.57589 0.57666 0.58212 0.58563 0.59022 0.59532 0.59996 0.60557 0.61351 0.61758 0.61964 0.62503 0.63181 0.63397 0.64032 0.64220 0.65093 0.65402 0.66198 0.66438 0.66560 0.67035 0.67201 0.68209 0.68419 0.68774 0.68882 0.69210 0.69507 0.70130 0.70227 0.70651 0.71020 0.71390 0.71951 0.72305 0.72443 0.72525 0.72850 0.73167 0.73454 0.73990 0.74200 0.75148 0.75578 0.76023 0.76703 0.76890 0.77220 0.77312 0.77517 0.78522 0.78734 0.79654 0.80013 0.80598 0.80873 0.81876 0.82521 0.83017 0.83142 0.83470 0.84365 0.85023 0.85587 0.85937 0.86134 0.86599 0.87306 0.87577 0.88056 0.88229 0.88590 0.89087 0.89871 0.89901 0.90582 0.91439 0.92026 0.92183 0.92946 0.93389 0.93904 0.94060 0.94626 0.94706 0.95026 0.95567 0.96242 0.96821 0.97601 0.97877 0.98837 0.99417 1.00686 1.01123 1.01507 1.02132 1.02920 1.03156 1.03733 1.03845 1.05181 1.05592 1.06425 1.07728 1.08585 1.08876 1.09760 1.10086 1.10535 1.12072 1.12430 1.13356 1.14384 1.14514 1.15766 1.16550 1.16988 1.17998 1.18610 1.19724 1.21092 1.21732 1.22543 1.23144 1.24266 1.25580 1.27221 1.28713 1.29228 1.30908 1.31415 1.31880 1.33129 1.34416 1.35367 1.36442 1.37217 1.38230 1.39139 1.39901 1.41335 1.43009 1.44093 1.45051 1.45656 1.46329 1.46851 1.47127 1.47910 1.49071 1.49429 1.50324 1.50417 1.50841 1.51458 1.51832 1.52572 1.53453 1.53869 1.54868 1.55008 1.56619 1.56970 1.57444 1.57793 1.58101 1.58491 1.58877 1.59525 1.60182 1.61147 1.61863 1.62327 1.63306 1.64253 1.64418 1.64871 1.66326 1.66755 1.67142 1.68151 1.68997 1.69550 1.70288 1.71161 1.72247 1.72923 1.73915 1.74533 1.74825 1.76075 1.76123 1.76969 1.77676 1.77997 1.78739 1.79996 1.80178 1.80664 1.81379 1.81841 1.82135 1.83766 1.84504 1.85683 1.86062 1.87349 1.88495 1.90152 1.90851 1.91438 1.91584 1.92503 1.92741 1.93399 1.94367 1.94580 1.95721 1.96768 1.97000 1.97519 1.98316 1.99335 2.00101 2.00537 2.01115 2.01948 2.02487 2.03461 2.03794 2.04896 2.05846 2.06363 2.07325 2.07821 2.09009 2.09272 2.10198 2.10504 2.11207 2.12729 2.14016 2.15174 2.16573 2.17638 2.18467 2.19269 2.20333 2.21024 2.22180 2.23458 2.24085 2.25243 2.25913 2.26884 2.27473 2.29053 2.30560 2.31760 2.32692 2.33421 2.33884 2.34626 2.35366 2.38557 2.40561 2.41496 2.42806 2.43493 2.44502 2.45866 2.47089 2.47917 2.48953 2.49563 2.50611 2.53116 2.54052 2.54410 2.56049 2.56693 2.57883 2.58417 2.59146 2.60474 2.63334 2.64122 2.64244 2.65140 2.65659 2.66539 2.68315 2.68700 2.69920 2.71293 2.72200 2.72493 2.73927 2.74185 2.74545 2.75372 2.75672 2.76396 2.76791 2.77337 2.77608 2.77882 2.78886 2.79795 2.80163 2.80780 2.82317 2.82994 2.83745 2.84446 2.84558 2.85007 2.85774 2.86867 2.87957 2.88999 2.89316 2.91454 2.92099 2.92771 2.93766 2.94118 2.95279 2.95942 2.96482 2.97446 2.98769 3.00530 3.03386 3.04493 3.05521 3.06353 3.07570 3.08572 3.08814 3.09627 3.10780 3.11635 3.13133 3.14181 3.14691 3.15440 3.16135 3.18461 3.18474 3.20058 3.20428 3.21528 3.23269 3.26860 3.29605 3.30767 3.33947 3.36131 3.36676 3.37167 3.38869 3.41434 3.42711 3.43734 3.46012 3.51918 3.55253 3.56274 3.56762 3.61757 3.63827 3.65503 3.66075 3.68393 3.69094 3.72186 3.77706 3.78475 3.78592 3.81265 3.83576 3.84716 3.86459 3.88593 3.89558 3.95591 3.97081 3.98535 3.99677 4.01174 4.03303 4.06523 4.06688 4.10561 4.13390 4.16002 4.16495 4.18005 4.18868 4.22836 4.25072 4.30508 4.31850 4.52929 4.55538 4.61835 4.84222 4.85010 4.87834 5.10951 5.13632 5.17971 5.28134 5.40979 5.44365 5.66468 5.87726 5.89975 6.35414 6.46490 6.75436 9.74670 9.78098 23.50085 23.54719 23.64600 23.75779 23.79644 23.86411 23.88336 23.91623 23.94500 23.95528 23.97236 23.97785 24.00666 24.01532 24.03635 24.07620 24.08592 24.09726 24.17064 24.17927 24.19551 24.34874 25.79481 25.86004 25.91441 26.04601 26.43684 26.52800 35.87795 49.92674 49.98904 50.01837 66.81523 215.73673 215.77338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.372826 0.520268 -0.177424 0.147941 -0.220900 -0.061483 -0.330974 0.621642 0.559212 -0.132803 -1.248648 -0.434176 -0.626208 -0.704193 -0.673538 0.663838 1.020022 -0.531759 -0.005644 -0.533112 -0.777417 0.220517 0.052396 -0.294708 0.228067 -0.297245 -0.249332 -0.094293 -0.230634 0.187308 0.208143 0.172241 0.161454 0.181041 0.169527 0.156677 0.169844 0.191825 0.263751 0.178465 0.169943 0.180140 0.187767 0.158927 0.161928 0.163262 0.155519 -0.00000 -0.8579 3.1785 0.2845 3.3045 -216.4966 -193.6594 -180.6499 -3.5650 18.6248 -19.4766 -19.5613 3.2759 16.2854 -3.5650 18.6248 -19.4766 22.0866 180.2264 15.6266 -32.0137 -56.1816 -6.9302 -1.6367 35.9746 90.7157 -56.3906 -15465.4178 -6359.8674 -1416.9723 -256.2398 292.0296 236.8822 -560.5751 36.7145 -73.1621 -3383.2183 -2488.8128 -1256.2977 -166.8148 148.4516 37.1604 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Cyfluthrin_beta CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.233042 RMSD=6.322e-10 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -3.9877080178 3.6608909654 -1.6634956631 0 -5.537091451 4.0243823637 0.7978491573 0 4.5820495141 -3.2718139938 -1.4111988797 0 1.145934803 1.2562293997 1.4364476586 0 0.5572648091 1.635797228 -0.7119232358 0 2.2220652599 -3.4435581941 -0.0425050212 0 3.8341464029 1.876010808 3.2815614766 0 -2.0422840295 0.1135514992 0.3981211991 0 -2.321723367 1.5643769851 0.0651688858 0 -1.1312038539 1.2149566353 0.9572139569 0 -1.5506851429 -0.7771326113 -0.7245692968 0 -2.8984029307 -0.6177696796 1.413942427 0 -3.4506081349 2.3064679347 0.6477920305 0 0.2317943057 1.406208401 0.4306480455 0 -4.2063641736 3.1980313227 0.0098663178 0 2.5319741645 1.3642790142 1.0654386936 0 3.0728977906 0.1022026168 0.4016604117 0 3.2448300064 1.6531492544 2.3174254082 0 2.3789816636 -1.1006364974 0.4875941814 0 4.2840879459 0.1662406751 -0.2902108289 0 2.8858998749 -2.2375711939 -0.132694768 0 4.8080449654 -0.9731057168 -0.8925779251 0 4.098826484 -2.1599544019 -0.8084989681 0 1.1255682689 -3.6508304725 -0.8751054823 0 0.9447909619 -2.9591669902 -2.0705265447 0 0.2164205583 -4.6208865645 -0.4586720734 0 -0.1732506983 -3.2462906167 -2.8537215995 0 -0.8940048443 -4.8971584932 -1.2524499285 0 -1.0954058475 -4.2107494117 -2.4516353462 0 -2.0393286689 1.8480543914 -0.9415886675 0 -1.2261414256 1.3958586962 2.020532582 0 -2.4082970637 -1.194049075 -1.2606030723 0 -0.9299480726 -0.2431540276 -1.4437661022 0 -0.9707094331 -1.6126392886 -0.3240936865 0 -2.3512616476 -1.480764793 1.8051477274 0 -3.1844370224 0.0077849215 2.2611338509 0 -3.8118451673 -0.9870115918 0.9367329159 0 -3.7002447913 2.1170505745 1.6856576046 0 2.6695369659 2.218077986 0.3956016969 0 1.4380469568 -1.1781870118 1.0173787066 0 4.8223511003 1.1046950817 -0.361242276 0 5.7449819884 -0.9488086441 -1.4353356289 0 1.6533691961 -2.2020112771 -2.3825848476 0 0.3862513322 -5.1399467878 0.4774619867 0 -0.3209394866 -2.7042216016 -3.7812240241 0 -1.6059502586 -5.6481294062 -0.9279739979 0 -1.964490438 -4.4238961564 -3.0634241659 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9877,3.6609,-1.6635;-5.5371,4.0244,.7978;4.582,-3.2718,-1.4112;1.1459,1.2562,1.4364;.5573,1.6358,-.7119;2.2221,-3.4436,-.0425;3.8341,1.876,3.2816;-2.0423,.1136,.3981;-2.3217,1.5644,.0652;-1.1312,1.215,.9572;-1.5507,-.7771,-.7246;-2.8984,-.6178,1.4139;-3.4506,2.3065,.6478;.2318,1.4062,.4306;-4.2064,3.198,.0099;2.532,1.3643,1.0654;3.0729,.1022,.4017;3.2448,1.6531,2.3174;2.379,-1.1006,.4876;4.2841,.1662,-.2902;2.8859,-2.2376,-.1327;4.808,-.9731,-.8926;4.0988,-2.16,-.8085;1.1256,-3.6508,-.8751;.9448,-2.9592,-2.0705;.2164,-4.6209,-.4587;-.1733,-3.2463,-2.8537;-.894,-4.8972,-1.2525;-1.0954,-4.2107,-2.4516;-2.0393,1.8481,-.9416;-1.2261,1.3959,2.0205;-2.4083,-1.194,-1.2606;-.9299,-.2432,-1.4438;-.9707,-1.6126,-.3241;-2.3513,-1.4808,1.8051;-3.1844,.0078,2.2611;-3.8118,-.987,.9367;-3.7002,2.1171,1.6857;2.6695,2.2181,.3956;1.438,-1.1782,1.0174;4.8224,1.1047,-.3612;5.745,-.9488,-1.4353;1.6534,-2.202,-2.3826;.3863,-5.1399,.4775;-.3209,-2.7042,-3.7812;-1.6059,-5.6481,-.928;-1.9645,-4.4239,-3.0634; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyfluthrin_beta CONF47 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1483 A 1309 A 1309 1914 1483 112 112 2963.1070130300 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0566223776 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931029 0.000000 11.025733 12.669309 0.000000 6.461140 7.261771 6.357606 0.000000 5.065893 6.717584 6.385337 2.259668 0.000000 9.574032 10.801891 2.733559 5.043150 5.386978 0.000000 9.424478 9.929976 7.005816 3.318894 5.171419 6.476576 0.000000 4.540766 5.260044 7.656117 3.542397 3.210465 5.570624 6.778859 0.000000 3.187343 4.114248 8.557481 3.741659 2.982875 6.762915 6.952484 1.514542 0.000000 4.583703 5.227821 7.640795 2.327387 2.411235 5.826286 5.522163 1.534844 1.528128 0.000000 5.149438 6.423686 6.656225 4.009528 3.204035 4.669977 7.216971 1.515065 2.588601 2.640602 0.000000 5.381835 5.375111 8.425114 4.457471 4.641068 6.027065 7.418501 1.516464 2.629356 2.586596 2.532780 0.000000 2.732213 2.706873 9.994011 4.780501 4.285052 8.106697 7.758201 2.618128 1.471234 2.582010 3.873200 3.072960 0.000000 5.222378 6.345842 6.648384 1.367399 1.210005 5.263581 4.617939 2.615999 2.584385 1.473639 3.046102 3.855060 3.797066 0.000000 1.749911 1.753456 11.005205 5.869654 5.064950 9.243276 8.780748 3.787875 2.494746 3.779770 4.836730 4.271127 1.331541 4.804679 0.000000 7.431539 8.500446 5.641799 1.438898 2.670621 4.943570 2.620825 4.788890 4.959734 3.667817 4.945491 5.791284 6.070703 2.386534 7.062725 0.000000 8.171982 9.469550 4.116793 2.473004 3.149665 3.673366 3.466948 5.115196 5.599385 4.384214 4.839333 6.099140 6.890246 3.126202 7.919931 1.525135 0.000000 8.496374 9.222473 6.320289 2.310634 4.049724 5.708918 1.151746 5.831609 6.005585 4.603462 6.177133 6.611555 6.931334 3.563607 7.951842 1.469381 2.470861 0.000000 8.236144 9.435374 3.629454 2.824101 3.499366 2.407262 4.334073 4.585831 5.420089 4.231302 4.125079 5.379783 6.754120 3.301201 7.878677 2.536359 1.391304 3.417793 0.000000 9.084113 10.607766 3.628445 3.743986 4.028231 4.164606 3.985388 6.363926 6.761496 5.655198 5.926483 7.423408 8.079972 4.298632 9.020509 2.518528 1.396341 3.176590 2.416483 0.000000 9.185951 10.536829 2.362447 4.206700 4.556427 1.379571 5.429353 5.486031 6.450837 5.407862 4.708129 6.202742 7.836376 4.542990 8.936795 3.812363 2.407290 4.611900 1.390807 2.785328 0.000000 9.971635 11.612677 2.367298 4.879072 4.990806 3.676010 5.146784 7.055050 7.628217 6.594242 6.363967 8.052058 9.018519 5.324860 9.973583 3.804957 2.417039 4.432266 2.796692 1.391218 2.423002 0.000000 10.000265 11.561890 1.353877 5.042784 5.192275 2.399295 5.752188 6.658679 7.473781 6.470006 5.816891 7.501920 8.891776 5.404345 9.917355 4.287994 2.763036 5.004046 2.399975 2.390424 1.390657 1.385161 0.000000 8.957032 10.300423 3.518283 5.424291 5.319589 1.392297 7.426995 5.082024 6.321892 5.668007 3.929775 5.534577 7.664856 5.298817 8.724654 5.558328 4.416727 6.543373 3.151426 4.988826 2.376393 4.553147 3.326772 0.000000 8.265615 9.950494 3.709732 5.487157 4.807252 2.445186 7.769953 4.945547 5.974426 5.558802 3.577747 5.691556 7.378055 5.081411 8.292980 5.571859 4.473537 6.768882 3.472034 4.908014 2.836159 4.500748 3.489899 1.392878 0.000000 9.365583 10.460517 4.667550 6.244675 6.271077 2.362606 8.323879 5.315143 6.706271 6.154502 4.238845 5.406825 7.915782 6.092372 8.995334 6.595977 5.586341 7.499434 4.238426 6.284177 3.593407 5.880272 4.609950 1.393189 2.426914 0.000000 7.979717 9.745124 4.969346 6.357554 5.381053 3.698566 8.940856 5.035505 6.023154 5.945051 3.539401 5.705132 7.337220 5.709369 8.123757 6.628379 5.687477 7.901174 4.720393 6.171290 4.216622 5.816078 4.859394 2.401147 1.394938 2.788838 0.000000 9.109345 10.264301 5.714378 7.018241 6.714005 3.645108 9.422765 5.399087 6.747291 6.503601 4.205294 5.425903 7.876508 6.620625 8.837266 7.504368 6.592876 8.531149 5.306013 7.305926 4.755516 6.931167 5.711195 2.402998 2.793963 1.392643 2.410171 0.000000 8.423141 9.904803 5.847872 7.073094 6.319812 4.171104 9.706631 5.264719 6.417963 6.407794 3.870370 5.577006 7.591281 6.451297 8.403992 7.523871 6.642109 8.715899 5.512100 7.264210 5.012157 6.911131 5.821143 2.780590 2.423655 2.420951 1.393637 1.396340 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5.930540 3.926123 5.355788 4.500811 5.810439 5.419065 4.020047 3.359197 4.631319 3.402851 4.658074 4.096949 2.419930 3.843886 1.767276 0.000000 6.221447 7.340750 5.896422 3.976191 3.610742 3.691255 6.946803 2.156293 3.474219 3.108506 1.093080 2.779665 4.738551 3.336029 5.807197 4.802253 4.451759 5.950947 3.484453 5.547834 3.911599 5.841762 5.121952 2.975268 2.921011 3.236810 3.115088 3.414058 3.360381 3.674187 3.822771 1.766048 1.769412 0.000000 6.414520 6.439783 7.850067 4.456171 4.950569 5.308644 7.190759 2.148729 3.507319 3.078059 2.745085 1.094151 4.109886 4.110479 5.343742 5.699775 5.822119 6.434290 4.925002 7.150596 5.635233 7.667536 6.992574 4.897069 5.298159 4.645238 5.437451 4.810847 5.210585 4.326997 3.096328 3.079657 3.755962 2.541060 0.000000 5.421545 4.879471 9.195657 4.581576 5.048745 6.815335 7.334307 2.187811 2.826573 2.715371 3.492802 1.091269 2.820933 4.120304 4.036114 5.995592 6.528460 6.636706 5.943540 7.893879 6.900799 8.647995 8.195588 6.465107 6.679567 6.355138 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6.964113 8.126592 7.975674 4.909013 4.300320 6.337983 4.732571 5.333268 6.393487 6.529519 7.250775 6.499890 0.000000 7.748715 8.704452 4.490659 2.487435 3.418299 2.621058 4.493989 3.763612 4.750182 3.511667 3.482491 4.390459 6.014845 2.911769 7.212887 2.768234 2.165928 3.601535 1.082610 3.408405 2.131019 3.879031 3.373047 3.129394 3.598659 3.939959 4.675334 4.941795 5.258220 5.008775 3.837959 4.470326 3.541034 2.791130 3.882138 4.931614 5.253991 6.140621 3.665759 0.000000 9.265373 10.825254 4.507104 4.095203 4.312309 5.248780 3.852466 6.977264 7.171536 6.098795 6.654989 8.107294 8.420467 4.668106 9.275639 2.710835 2.155829 3.156681 3.399127 1.084191 3.869473 2.144709 3.373642 6.045269 5.871295 7.348903 7.078105 8.336260 8.224569 6.926185 6.507065 7.640376 6.006455 6.398815 7.927078 8.496395 8.978269 8.823225 2.539103 4.308789 0.000000 10.771566 12.530161 2.597951 5.853253 5.840884 4.535934 5.820654 8.070420 8.581337 7.595269 7.332218 9.106925 9.974724 6.278793 10.877232 4.682699 3.408697 5.206166 3.879519 2.165377 3.395899 1.083064 2.137668 5.380870 5.242790 6.708429 6.505053 7.726517 7.646177 8.286237 8.126318 8.158838 6.712132 6.839301 8.736868 9.711513 9.846883 10.409246 4.779107 4.961664 2.494354 0.000000 8.167770 10.029250 3.265767 5.177058 4.326815 2.709396 7.312223 5.172235 5.998211 5.530260 3.878822 6.135313 7.453868 4.791075 8.319901 5.037781 3.882845 6.283718 3.158713 4.111852 2.565619 3.698960 2.908569 2.156419 1.082935 3.408404 2.156161 3.876872 3.405226 5.667056 6.373672 4.332662 3.375208 3.386818 5.839038 7.060573 6.508661 7.991625 5.318656 3.557293 5.006254 4.382818 0.000000 10.058328 10.916665 4.966053 6.512130 6.881467 2.553099 8.305096 5.788206 7.242311 6.551155 4.922474 5.667101 8.378520 6.548144 9.530616 6.874212 5.891005 7.596255 4.504121 6.628580 3.878701 6.228309 4.931254 2.143244 3.400002 1.083796 3.872436 2.165779 3.411499 7.531886 6.906347 5.138140 5.422368 3.863384 4.758817 6.513865 5.922990 8.415652 7.704585 4.134407 7.705709 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7.607080 9.644742 6.520701 8.234367 6.074165 7.904920 6.853753 3.864561 3.405172 3.402927 2.153896 2.156280 1.083986 6.621567 7.762817 3.725458 4.601323 4.049037 5.702158 7.034130 5.588036 8.267442 8.806525 6.226142 9.161240 8.611787 4.299910 4.310057 2.484709 2.487458 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2831,.3235,1.9723;-6.911,-.0376,-.4382;5.6869,.0352,.903;-.0108,-2.2851,-.7006;-.5423,-1.3189,1.2717;3.8346,.9731,-.8751;1.5787,-5.0534,-1.609;-1.7332,.8081,-.8174;-2.8186,.097,-.0363;-1.7371,-.7246,-.7366;-.7143,1.6045,-.0282;-2.0338,1.4009,-2.1805;-4.2055,.0004,-.5176;-.744,-1.4393,.0847;-5.2981,.0843,.2389;1.0396,-3.0195,-.0466;2.2905,-2.1822,.199;1.3264,-4.155,-.9339;2.478,-.972,-.4613;3.2551,-2.651,1.0931;3.6219,-.22,-.2158;4.4125,-1.9147,1.3248;4.5783,-.706,.6691;3.1644,2.1034,-.4152;2.6888,2.2199,.8888;3.0147,3.141,-1.3328;2.0469,3.3982,1.2701;2.373,4.3117,-.9363;1.8846,4.4455,.365;-2.6943,.1489,1.0387;-2.004,-1.2338,-1.6542;-1.0907,2.6189,.1331;-.5,1.165,.9458;.2239,1.6824,-.5836;-1.1038,1.521,-2.7442;-2.7074,.7826,-2.7762;-2.4878,2.3904,-2.0662;-4.3644,-.1493,-1.5795;.6742,-3.4194,.9038;1.7463,-.5851,-1.1591;3.1067,-3.5918,1.6113;5.1748,-2.2567,2.014;2.8039,1.4053,1.593;3.3955,3.0175,-2.3399;1.6687,3.4892,2.2823;2.2505,5.1189,-1.6502;1.3798,5.3556,.6679; 0.1983317 0.0797748 0.0639007 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= 1309 RedAO= T EigKep= 1.28D-06 NBF= 1309 NBsUse= 1303 1.00D-06 EigRej= 9.09D-07 NBFU= 1303 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= 1432 1432 1432 1432 1432 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23813418632 -2150.32753066652 -0.089396480198 -2150.32725721349 0.000273453027 -2150.32812162914 -0.000864415651 -2150.32817514474 -0.000053515600 -2150.32818028776 -0.000005143015 -2150.32818134345 -0.000001055693 -2150.32818142055 -0.000000077100 -2150.32818144128 -0.000000020729 -2150.32818144203 -0.000000000745 -2150.32818144210 -0.000000000079 -2150.32818144213 -0.000000000026 -2150.32818144188 0.000000000247 -2150.32818144 13 2.142586320075e+03 -1.098101684333e+04 3.725050734053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.26599 0.26887 0.27196 0.27219 0.27404 0.27717 0.27935 0.28216 0.28302 0.28629 0.29024 0.29181 0.29347 0.29973 0.30003 0.30356 0.30733 0.31020 0.31301 0.31557 0.31693 0.31957 0.32407 0.32834 0.32898 0.32993 0.33208 0.33654 0.33807 0.34169 0.34371 0.34514 0.34757 0.35175 0.35388 0.35596 0.35836 0.36402 0.36795 0.36938 0.37237 0.37745 0.38069 0.38109 0.38297 0.38542 0.38727 0.39041 0.39321 0.39642 0.39991 0.40574 0.40799 0.40904 0.41316 0.41623 0.42160 0.42479 0.42568 0.42862 0.43065 0.43352 0.43526 0.44273 0.44314 0.44760 0.44788 0.44963 0.45418 0.45584 0.46005 0.46369 0.46559 0.46614 0.47293 0.47630 0.47727 0.48231 0.48420 0.48669 0.49134 0.49620 0.49717 0.50129 0.50291 0.50563 0.50892 0.51254 0.51501 0.52081 0.52573 0.52818 0.52877 0.53119 0.53495 0.53696 0.53914 0.54300 0.54534 0.54821 0.55172 0.55213 0.55526 0.55801 0.56554 0.56846 0.56887 0.57123 0.57435 0.57672 0.58006 0.58070 0.58469 0.58641 0.58872 0.59019 0.59223 0.59550 0.60111 0.60306 0.60598 0.60759 0.60872 0.61135 0.61585 0.61758 0.62127 0.62257 0.62704 0.62881 0.63056 0.63270 0.63850 0.64001 0.64196 0.64788 0.64965 0.65418 0.65842 0.66420 0.66907 0.66946 0.67319 0.67690 0.68037 0.68265 0.68536 0.68805 0.69379 0.69670 0.69777 0.70273 0.70420 0.70809 0.71421 0.72106 0.72426 0.72553 0.72804 0.73078 0.73317 0.73484 0.74154 0.74768 0.74936 0.75338 0.75612 0.76155 0.76559 0.76979 0.77243 0.78054 0.78184 0.78620 0.78937 0.79665 0.79903 0.80270 0.80527 0.81002 0.81249 0.81458 0.81980 0.82253 0.82684 0.83114 0.83817 0.83951 0.84816 0.84994 0.85355 0.86220 0.86557 0.86862 0.87350 0.87605 0.88294 0.88964 0.89191 0.89282 0.89908 0.90589 0.91006 0.91213 0.91986 0.92150 0.92957 0.93561 0.94188 0.94609 0.95078 0.95386 0.95547 0.96462 0.96746 0.97862 0.98324 0.98464 0.99335 0.99933 1.00088 1.00198 1.01126 1.01439 1.01814 1.02530 1.02863 1.03173 1.03701 1.04032 1.04690 1.05165 1.05957 1.06087 1.06610 1.07402 1.07837 1.08284 1.08750 1.09126 1.09511 1.09964 1.10232 1.11294 1.11652 1.11914 1.12466 1.12822 1.13104 1.13594 1.13926 1.14235 1.14543 1.14718 1.15036 1.15514 1.15806 1.16280 1.16721 1.16843 1.17603 1.17881 1.18174 1.18531 1.18771 1.18988 1.19435 1.20073 1.20282 1.20433 1.20749 1.21449 1.21757 1.22053 1.22463 1.22775 1.23172 1.23478 1.23639 1.23932 1.24260 1.24803 1.25406 1.25832 1.25945 1.26190 1.26642 1.26857 1.27370 1.27612 1.27989 1.28158 1.28382 1.29231 1.29863 1.29948 1.30801 1.30864 1.31083 1.31418 1.31767 1.31927 1.32383 1.32658 1.32917 1.33109 1.33302 1.33835 1.33962 1.34474 1.34584 1.34952 1.35557 1.35604 1.36296 1.36643 1.37436 1.37540 1.38042 1.38241 1.38679 1.39109 1.39615 1.39824 1.40209 1.40307 1.40575 1.41021 1.41299 1.41713 1.42044 1.42163 1.42373 1.43164 1.43397 1.43743 1.44362 1.44521 1.44678 1.45195 1.45604 1.46365 1.46550 1.47573 1.47898 1.48638 1.49182 1.49325 1.50167 1.50218 1.50635 1.51045 1.51425 1.51513 1.51793 1.52433 1.52941 1.53441 1.54318 1.54604 1.55054 1.55366 1.55818 1.56158 1.56627 1.57429 1.58107 1.58755 1.59060 1.59923 1.60112 1.60560 1.60867 1.61157 1.61240 1.62647 1.62941 1.63162 1.64050 1.64930 1.65252 1.65700 1.66010 1.66088 1.67211 1.67678 1.68327 1.69100 1.69333 1.69786 1.70677 1.71822 1.73200 1.73780 1.74417 1.74740 1.75208 1.75704 1.76432 1.77378 1.78052 1.78263 1.78395 1.79556 1.79931 1.80638 1.81263 1.81410 1.82680 1.82836 1.84024 1.84785 1.85362 1.86410 1.87069 1.87867 1.88868 1.88958 1.90516 1.90930 1.91585 1.93027 1.93309 1.93440 1.94165 1.94547 1.95081 1.95161 1.96074 1.97065 1.97198 1.98028 1.98275 2.00451 2.01005 2.02352 2.02705 2.02976 2.03400 2.04072 2.04727 2.05181 2.05230 2.05684 2.06544 2.06760 2.07174 2.07528 2.08616 2.09596 2.10105 2.10864 2.11046 2.11733 2.11994 2.12994 2.13851 2.14327 2.14871 2.15452 2.16048 2.17462 2.17771 2.18196 2.18826 2.20527 2.20759 2.21212 2.22003 2.22852 2.22943 2.23820 2.24320 2.25191 2.25833 2.26037 2.27395 2.28007 2.30148 2.31418 2.31816 2.32643 2.33038 2.33816 2.34428 2.35654 2.36956 2.37463 2.38406 2.38685 2.39442 2.39627 2.40360 2.40964 2.41777 2.42461 2.43120 2.43636 2.44437 2.45535 2.45985 2.46177 2.47529 2.48039 2.48733 2.50517 2.52201 2.52988 2.54310 2.54588 2.55282 2.55602 2.57677 2.57788 2.58757 2.60273 2.61049 2.62370 2.64054 2.64465 2.66009 2.67144 2.67656 2.69085 2.71108 2.71912 2.73331 2.75596 2.76435 2.77160 2.77472 2.78245 2.78830 2.79186 2.79861 2.80159 2.81204 2.81690 2.82121 2.82764 2.83086 2.83647 2.84454 2.84984 2.85178 2.85963 2.86393 2.87283 2.87744 2.88177 2.88199 2.88767 2.89039 2.90356 2.90984 2.91369 2.91892 2.92286 2.92578 2.93536 2.94119 2.95098 2.95335 2.95852 2.96443 2.97316 2.97879 2.98870 2.99090 2.99720 3.00464 3.00552 3.01888 3.01962 3.02489 3.03053 3.03460 3.04038 3.04345 3.04623 3.05399 3.06040 3.06348 3.06679 3.07208 3.07993 3.08172 3.09737 3.10900 3.11022 3.12010 3.12527 3.13026 3.13636 3.14289 3.14894 3.15511 3.16493 3.16768 3.17240 3.18444 3.19285 3.19897 3.20445 3.20631 3.21801 3.22255 3.22876 3.24058 3.24325 3.25385 3.25640 3.25982 3.26839 3.27433 3.28431 3.28643 3.29324 3.29791 3.29966 3.30338 3.30988 3.31324 3.31960 3.32532 3.33223 3.34274 3.34397 3.35325 3.35518 3.36284 3.36716 3.38141 3.38803 3.39652 3.40649 3.40675 3.41132 3.42081 3.42269 3.42571 3.43663 3.44038 3.44798 3.45462 3.46549 3.46806 3.47473 3.48234 3.48642 3.50150 3.51095 3.51698 3.52322 3.52661 3.53000 3.53781 3.54285 3.54655 3.55111 3.56081 3.58410 3.58547 3.59106 3.60118 3.60271 3.60661 3.61136 3.62970 3.63009 3.64119 3.65508 3.65734 3.66923 3.67199 3.67737 3.67877 3.69132 3.69563 3.70276 3.70722 3.71391 3.72009 3.72631 3.72934 3.73447 3.74657 3.75747 3.76071 3.76377 3.77612 3.78693 3.79271 3.80159 3.80625 3.81350 3.81544 3.82965 3.83591 3.84966 3.86076 3.86752 3.88207 3.88359 3.89668 3.89944 3.93680 3.94455 3.95373 3.97078 3.98548 3.99084 3.99534 4.00471 4.03924 4.04122 4.05153 4.06136 4.06696 4.09096 4.10243 4.12816 4.14030 4.14704 4.16903 4.17307 4.18151 4.19143 4.20411 4.21468 4.21527 4.22320 4.22733 4.23518 4.24233 4.24929 4.26432 4.28081 4.29913 4.30601 4.31274 4.32739 4.33193 4.33352 4.33796 4.34707 4.35224 4.35679 4.36129 4.36902 4.37182 4.37381 4.37710 4.38248 4.38888 4.39150 4.39702 4.40455 4.41188 4.41832 4.42536 4.42961 4.43555 4.45273 4.46591 4.47280 4.47535 4.48603 4.48822 4.50293 4.50454 4.51577 4.52285 4.53247 4.53709 4.54435 4.55675 4.56651 4.57062 4.58058 4.58543 4.58897 4.58977 4.60161 4.61228 4.61517 4.62006 4.64663 4.66333 4.67451 4.67857 4.68605 4.71009 4.72387 4.73836 4.74224 4.74644 4.75116 4.75935 4.76724 4.77073 4.77805 4.79349 4.80706 4.81212 4.82555 4.83907 4.87035 4.88238 4.89931 4.91255 4.91836 4.93658 4.94742 4.96693 5.00865 5.01389 5.02620 5.09231 5.09646 5.11214 5.14737 5.17031 5.17293 5.17534 5.18636 5.20193 5.20962 5.22779 5.23936 5.25309 5.25807 5.26326 5.27810 5.29958 5.32682 5.32846 5.34744 5.35919 5.37784 5.39334 5.39663 5.43935 5.46335 5.50065 5.50612 5.52533 5.54015 5.57006 5.57750 5.60078 5.62193 5.64347 5.64774 5.68775 5.69504 5.70132 5.72448 5.74053 5.75401 5.77811 5.79201 5.80553 5.81190 5.82338 5.84989 5.85161 5.86631 5.88021 5.89378 5.90302 5.93023 5.93560 5.95091 5.95307 5.96947 5.97514 6.00203 6.00638 6.01391 6.07727 6.13828 6.20801 6.28307 6.31110 6.36131 6.42501 6.49387 6.49796 6.53851 6.61061 6.62499 6.66315 6.68312 6.72274 6.75267 6.76381 6.78594 6.89545 6.92111 6.93363 6.94476 7.02845 7.04826 7.07086 7.08687 7.11039 7.11885 7.12681 7.14053 7.16074 7.17230 7.17681 7.19545 7.20410 7.21728 7.22181 7.23752 7.23847 7.24977 7.27953 7.28716 7.28865 7.30107 7.30878 7.31112 7.31968 7.32968 7.33197 7.34160 7.35586 7.36768 7.37524 7.39004 7.40391 7.41136 7.42305 7.43814 7.44796 7.45138 7.46203 7.46629 7.48300 7.49064 7.49477 7.50911 7.52009 7.55096 7.56563 7.57101 7.57994 7.60597 7.62328 7.63175 7.63310 7.63712 7.65340 7.66812 7.67182 7.68382 7.70466 7.70586 7.72366 7.73854 7.75719 7.77982 7.80637 7.82930 7.86098 7.86386 7.91382 7.92027 7.92334 7.95296 7.95839 7.96462 7.96726 7.97051 7.97581 7.98394 8.02370 8.03118 8.05638 8.06484 8.10550 8.13138 8.13596 8.15025 8.16987 8.22418 8.22899 8.25544 8.28401 8.28695 8.29704 8.30073 8.30628 8.34656 8.35703 8.38058 8.44362 8.47014 8.47832 8.52699 8.54021 8.59775 8.63558 8.68559 8.70503 8.74699 8.81359 8.96827 9.03965 9.38301 9.39100 9.99729 10.03873 10.19719 10.19990 10.88767 10.89873 11.17239 14.43078 14.43394 14.46136 14.46670 14.49253 14.51665 14.57276 14.65559 14.69446 14.81489 14.96591 15.02734 15.09993 15.13145 15.23404 19.34109 19.36292 19.39715 19.49277 19.75005 24.02004 24.06196 24.07473 24.33546 24.46526 24.58084 24.60940 24.66748 24.75213 24.96816 24.97453 24.97905 25.00062 25.16024 25.24437 25.38057 25.38810 25.40678 25.42745 25.70770 25.80459 25.81156 25.86449 26.03468 26.55073 26.60364 27.66224 28.23777 37.01396 50.25101 50.31400 50.50463 67.03594 216.01475 216.05520 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.331817 -0.309877 -0.568393 -0.533933 -0.758853 -0.843282 -1.148356 0.365566 0.396639 -0.172277 -0.698401 -0.462097 0.209635 0.397573 -0.231047 1.060235 0.429444 0.744929 -0.311565 -0.286616 0.494438 -0.242060 0.156782 0.604798 -0.669832 -0.082687 0.093450 0.007382 -0.400244 0.172072 0.141297 0.159982 0.178174 0.268659 0.161979 0.161191 0.159234 0.184816 0.198077 0.186962 0.165767 0.169922 0.185830 0.154476 0.139410 0.152045 0.150573 -0.00000 -0.7212 3.2186 0.2239 3.3060 -214.3927 -193.9452 -180.2399 -3.0194 18.0436 -19.1972 -18.2001 2.2474 15.9527 -3.0194 18.0436 -19.1972 29.1448 179.0711 15.7877 -34.0177 -53.3684 -6.1132 -1.7007 35.3888 90.1532 -55.5939 -15353.1013 -6371.2750 -1416.5713 -242.2831 275.0709 239.1977 -556.2762 34.3528 -72.3016 -3373.1801 -2480.7448 -1256.9209 -163.1171 147.0877 37.8140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Cyfluthrin_betaCONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3281814 RMSD=1.393e-09 Dipole=-0.9470547,-0.67661,-0.580591 Quadrupole=2.3338828,-3.3426713,1.0087885,15.8173227,-16.4939537,-4.5750977 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -3.9877080178 3.6608909654 -1.6634956631 0 -5.537091451 4.0243823637 0.7978491573 0 4.5820495141 -3.2718139938 -1.4111988797 0 1.145934803 1.2562293997 1.4364476586 0 0.5572648091 1.635797228 -0.7119232358 0 2.2220652599 -3.4435581941 -0.0425050212 0 3.8341464029 1.876010808 3.2815614766 0 -2.0422840295 0.1135514992 0.3981211991 0 -2.321723367 1.5643769851 0.0651688858 0 -1.1312038539 1.2149566353 0.9572139569 0 -1.5506851429 -0.7771326113 -0.7245692968 0 -2.8984029307 -0.6177696796 1.413942427 0 -3.4506081349 2.3064679347 0.6477920305 0 0.2317943057 1.406208401 0.4306480455 0 -4.2063641736 3.1980313227 0.0098663178 0 2.5319741645 1.3642790142 1.0654386936 0 3.0728977906 0.1022026168 0.4016604117 0 3.2448300064 1.6531492544 2.3174254082 0 2.3789816636 -1.1006364974 0.4875941814 0 4.2840879459 0.1662406751 -0.2902108289 0 2.8858998749 -2.2375711939 -0.132694768 0 4.8080449654 -0.9731057168 -0.8925779251 0 4.098826484 -2.1599544019 -0.8084989681 0 1.1255682689 -3.6508304725 -0.8751054823 0 0.9447909619 -2.9591669902 -2.0705265447 0 0.2164205583 -4.6208865645 -0.4586720734 0 -0.1732506983 -3.2462906167 -2.8537215995 0 -0.8940048443 -4.8971584932 -1.2524499285 0 -1.0954058475 -4.2107494117 -2.4516353462 0 -2.0393286689 1.8480543914 -0.9415886675 0 -1.2261414256 1.3958586962 2.020532582 0 -2.4082970637 -1.194049075 -1.2606030723 0 -0.9299480726 -0.2431540276 -1.4437661022 0 -0.9707094331 -1.6126392886 -0.3240936865 0 -2.3512616476 -1.480764793 1.8051477274 0 -3.1844370224 0.0077849215 2.2611338509 0 -3.8118451673 -0.9870115918 0.9367329159 0 -3.7002447913 2.1170505745 1.6856576046 0 2.6695369659 2.218077986 0.3956016969 0 1.4380469568 -1.1781870118 1.0173787066 0 4.8223511003 1.1046950817 -0.361242276 0 5.7449819884 -0.9488086441 -1.4353356289 0 1.6533691961 -2.2020112771 -2.3825848476 0 0.3862513322 -5.1399467878 0.4774619867 0 -0.3209394866 -2.7042216016 -3.7812240241 0 -1.6059502586 -5.6481294062 -0.9279739979 0 -1.964490438 -4.4238961564 -3.0634241659