Gaussian 16 GINC-HAMILTON03 ALCAMI Optimization Fenpropathrin CONF103 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 93 93 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C22H23NO3)] C1[X(C22H23NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 326.24029999999976 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6586,1.5191,.7068;.7336,2.7561,-1.1485;-2.1149,-2.6808,-.7481;-1.3762,1.3456,3.2949;3.5407,1.4326,-1.5847;3.8557,2.6162,-.7287;2.7211,1.6769,-.3181;2.9251,1.606,-2.9547;4.4394,.2152,-1.5497;5.072,2.5929,.172;3.5646,4.021,-1.2034;1.3075,2.0653,-.3448;-.7366,1.774,.7973;-1.5405,.8791,-.1156;-1.0794,1.5258,2.2;-1.4431,-.5005,.0246;-2.349,1.435,-1.0964;-2.185,-1.3204,-.8129;-3.0722,.6011,-1.9374;-2.9994,-.7747,-1.7977;-2.0424,-3.3119,.4654;-1.217,-4.4239,.5496;-2.8029,-2.9079,1.5566;-1.1535,-5.1378,1.7379;-2.7189,-3.6242,2.7417;-1.8971,-4.7391,2.84;2.964,1.0175,.5078;3.7207,1.6361,-3.7026;2.2862,.7546,-3.1975;2.3316,2.5057,-3.0809;3.9086,-.6546,-1.942;5.3201,.3715,-2.1766;4.7848,-.0437,-.5506;4.9615,3.3253,.9741;5.2482,1.627,.6414;5.9699,2.857,-.3913;2.7058,4.1147,-1.8602;3.3953,4.68,-.3494;4.4323,4.4076,-1.7425;-.963,2.8246,.5893;-.7994,-.9315,.7834;-2.4156,2.5099,-1.2045;-3.7033,1.0264,-2.7065;-3.569,-1.427,-2.4476;-.6346,-4.7301,-.3106;-3.4584,-2.0483,1.4911;-.5117,-6.0072,1.8009;-3.3087,-3.3072,3.5922;-1.8396,-5.2937,3.7672; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491428/Gau-3445287.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491428/" 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 Fenpropathrin CONF103 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 48 49 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 -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 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.351 1.4212 1.2051 1.3638 1.3697 1.1487 1.4943 1.5283 1.5119 1.5136 1.5291 1.5137 1.5111 1.4662 1.0844 1.0923 1.0918 1.0852 1.0919 1.0923 1.0884 1.0918 1.0883 1.0923 1.0853 1.0919 1.0923 1.5102 1.4652 1.0946 1.3901 1.3874 1.3871 1.0843 1.3877 1.0823 1.3895 1.3849 1.082 1.0828 1.3875 1.39 1.3877 1.0829 1.3873 1.083 1.388 1.0824 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.6495 120.2964 120.9321 119.9145 120.9498 115.3314 110.7899 119.8694 121.0525 115.2789 120.8305 110.8547 122.9772 114.4472 123.2157 114.3197 113.0087 109.0885 110.5025 115.0327 107.1804 107.2181 107.4942 110.1113 110.5131 113.6385 107.44 107.135 107.755 110.2085 113.6044 110.4868 107.145 107.4519 107.6969 115.0124 110.1983 109.3377 107.3657 107.4242 107.1881 121.4735 109.9867 128.539 112.1961 105.0876 111.2972 110.7156 110.1061 107.2241 119.3303 120.0075 120.6538 119.2197 120.4403 120.339 119.4305 120.2915 120.278 122.2341 117.1003 120.6193 120.5622 119.908 119.529 119.502 119.8158 120.6821 117.034 122.1832 120.7154 119.4407 119.8889 120.6694 119.1697 120.9539 119.8759 120.5044 119.3518 120.1424 120.7229 119.1447 120.1313 119.4413 120.3156 120.2429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 4 4 15 15 13 13 3 3 -1 -2 180.1841 estimate D2E/DX2|estimate D2E/DX2 178.3102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 1.4757 -178.2234 79.9266 -159.6972 -43.9593 39.9358 -142.5273 -141.7173 41.25 -145.3739 0.2152 -0.0703 145.5188 1.0512 144.8358 -136.8305 6.9541 93.4527 -148.9595 -27.0324 165.7271 -76.685 45.242 -54.6936 62.8942 -175.1788 160.6253 -80.8344 40.4424 91.1715 -150.2882 -29.0114 -50.8597 67.6805 -171.0426 137.2744 -6.6866 -0.4865 -144.4475 -158.8205 -38.578 82.5801 -89.4686 30.7739 151.932 52.383 172.6255 -66.2164 31.3263 152.8323 -89.5993 -40.8792 80.6268 -161.8048 179.6977 -58.7962 58.7721 145.7933 -33.8786 -142.8263 37.5018 1.5495 -178.1224 58.1919 -120.7621 -58.8642 122.1817 -177.2602 3.7857 179.8434 0.1956 -1.2095 179.1427 179.3545 -0.6649 0.4145 -179.6049 178.581 1.129 -1.7708 -179.2229 0.4775 -179.8528 -179.5031 0.1667 -177.8348 2.1108 -0.2558 179.6898 -0.5566 179.4983 179.7724 -0.1727 -177.0567 2.5765 0.0222 179.6553 177.5153 -2.2507 0.5898 -179.1763 -0.6383 179.7903 179.7314 0.1601 -0.5973 179.7947 179.1713 -0.4367 0.631 -179.5401 -179.801 0.0278 -0.0067 -179.8357 179.5975 -0.2315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 736 A 710 A 1120 736 2233.9735552434 49 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= 710 RedAO= T EigKep= 1.16D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 6.35D-07 NBFU= 709 Berny optimization. local minimum Step number 59 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00155 0.00213 0.00394 0.00467 0.00523 0.00778 0.01579 0.01789 0.01974 0.02013 0.02068 0.02109 0.02176 0.02236 0.02242 0.02245 0.02248 0.02250 0.02253 0.02256 0.02261 0.02264 0.02276 0.02280 0.02378 0.02584 0.02607 0.02861 0.03364 0.03893 0.04251 0.05253 0.05341 0.05406 0.05479 0.05509 0.05773 0.05832 0.05885 0.05975 0.06017 0.06294 0.06322 0.07390 0.08027 0.08812 0.09571 0.09812 0.13603 0.14329 0.15072 0.15153 0.15540 0.15874 0.15918 0.15936 0.15993 0.15995 0.15997 0.16001 0.16004 0.16009 0.16022 0.16026 0.16053 0.16096 0.16112 0.16171 0.16200 0.16588 0.16774 0.18939 0.19336 0.20162 0.21162 0.21914 0.21991 0.22133 0.22472 0.23373 0.23465 0.23791 0.24343 0.24450 0.25457 0.26349 0.27211 0.28342 0.29386 0.30780 0.31144 0.31336 0.31571 0.33038 0.33579 0.34474 0.34537 0.34547 0.34554 0.34566 0.34605 0.34640 0.34709 0.35005 0.35194 0.35455 0.35539 0.35651 0.35658 0.35677 0.35694 0.35720 0.35754 0.35793 0.35867 0.35905 0.36414 0.37256 0.37482 0.38520 0.39128 0.42032 0.43225 0.43328 0.43899 0.46223 0.46535 0.47505 0.47718 0.47810 0.47940 0.48156 0.49104 0.50818 0.51808 0.53214 0.59850 1.00018 1.07174 1.35792 -3.96307473e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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0.00010 0.00003 -0.00004 0.00007 -0.00000 0.00001 -0.00006 0.00003 -0.00003 -0.00012 -0.00005 -0.00004 0.00002 0.00003 0.00002 0.00004 0.00002 -0.00003 -0.00004 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00000 2.60348 2.71465 2.28972 2.60586 2.63235 2.17705 2.84720 2.93477 2.87003 2.87260 2.90582 2.87655 2.87269 2.76967 2.04659 2.06974 2.06738 2.05519 2.06692 2.07067 2.05961 2.06856 2.05956 2.06992 2.05274 2.06864 2.06987 2.88394 2.77649 2.06746 2.63469 2.63324 2.63411 2.04287 2.63579 2.04879 2.63758 2.62761 2.04864 2.04773 2.62691 2.63201 2.63630 2.04738 2.63350 2.04790 2.63532 2.04883 2.63882 2.04917 2.04877 2.02557 2.09874 2.10298 2.10678 2.08546 2.01389 1.94598 2.09310 2.10285 2.00998 2.10658 1.93897 2.11421 1.99304 2.17179 2.01854 1.96632 1.90959 1.91806 1.98668 1.87966 1.88669 1.87996 1.91838 1.92007 1.97757 1.87944 1.87961 1.88572 1.91676 1.97779 1.92251 1.87761 1.88035 1.88575 1.98933 1.92029 1.90394 1.87825 1.89056 1.87814 2.11649 1.90947 2.25696 1.97652 1.83676 1.91863 1.93437 1.91231 1.88201 2.09466 2.07689 2.11158 2.07607 2.10083 2.10618 2.08108 2.09953 2.10257 2.15353 2.02099 2.10822 2.10496 2.09201 2.08619 2.08441 2.07967 2.11906 2.05686 2.10515 2.11934 2.07884 2.08359 2.12075 2.07648 2.08992 2.11677 2.09894 2.08633 2.09789 2.10067 2.08533 2.09716 2.09204 2.09594 2.09521 3.13441 3.10526 0.05640 -3.06241 1.33131 -2.83638 -0.81404 0.20714 -2.96619 -2.03679 1.16908 -2.56692 -0.03340 0.00930 2.54282 0.05941 2.50105 -2.33609 0.10554 1.49035 -2.73242 -0.62228 2.72781 -1.49496 0.61518 -1.13337 0.92705 3.03719 2.70159 -1.51493 0.59785 1.49440 -2.72212 -0.60933 -0.95917 1.10750 -3.06290 2.44192 -0.14016 0.03601 -2.54607 -2.77829 -0.67813 1.43661 -1.55559 0.54457 2.65931 0.91917 3.01933 -1.14912 0.56311 2.67450 -1.55217 -0.70525 1.40615 -2.82053 -3.13789 -1.02649 1.03002 2.23566 -0.88077 -2.81215 0.35461 -0.21563 2.95113 0.33888 -2.81385 -1.72065 1.40981 2.48772 -0.66500 3.13146 -0.02544 0.00122 3.12750 -3.12494 0.01984 0.00541 -3.13299 3.10029 -0.00803 -0.02594 -3.13426 -0.00537 -3.13990 3.13303 -0.00150 -3.10265 0.02909 0.00809 3.13983 -0.00129 -3.13280 3.13326 0.00175 -3.07821 0.06132 -0.00146 3.13808 3.08464 -0.06174 0.00966 -3.13672 -0.00677 -3.14058 3.13692 0.00311 -0.00971 3.13944 3.13675 0.00271 0.00667 -3.13552 3.14043 -0.00176 0.00168 -3.13932 3.13567 -0.00533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001668 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.102275e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3777 1.4365 1.2117 1.379 1.393 1.152 1.5067 1.553 1.5188 1.5201 1.5377 1.5222 1.5202 1.4656 1.083 1.0953 1.094 1.0876 1.0938 1.0957 1.0899 1.0946 1.0899 1.0954 1.0863 1.0947 1.0953 1.5261 1.4693 1.094 1.3942 1.3934 1.3939 1.081 1.3948 1.0842 1.3957 1.3905 1.0841 1.0836 1.3901 1.3928 1.3951 1.0834 1.3936 1.0837 1.3946 1.0842 1.3964 1.0844 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.0533 120.2511 120.4909 120.7117 119.4888 115.3859 111.4967 119.9238 120.4865 115.1633 120.6996 111.0939 121.1304 114.195 124.4393 115.6523 112.661 109.4113 109.8975 113.8277 107.6968 108.0994 107.7132 109.9164 110.0116 113.3056 107.6853 107.6921 108.0446 109.8223 113.3192 110.1519 107.5791 107.7361 108.0456 113.9793 110.0255 109.0868 107.6155 108.3223 107.6092 121.2668 109.4036 129.314 113.2466 105.2404 109.9261 110.8317 109.5669 107.8313 120.0206 118.9918 120.9845 118.9491 120.3715 120.6735 119.2385 120.2929 120.4683 123.3895 115.7922 120.793 120.6048 119.8632 119.5308 119.4278 119.1561 121.4137 117.8474 120.617 121.43 119.1091 119.3805 121.5104 118.9725 119.7435 121.2834 120.2596 119.5383 120.2006 120.3597 119.4807 120.1582 119.8657 120.0881 120.0462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 4 15 13 3 -1 179.5898 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 3.2442 -175.4498 76.2765 -162.5126 -46.6411 11.9117 -169.9081 -116.7417 66.942 -147.0721 -1.9139 0.537 145.6952 3.414 143.3039 -133.8371 6.0529 85.3896 -156.5563 -35.6548 156.2895 -85.6564 35.2451 -64.9411 53.113 174.0146 154.7991 -86.7873 34.2662 85.6335 -155.9529 -34.8993 -54.9447 63.4688 -175.4776 139.9218 -8.0244 2.0734 -145.8728 -159.1705 -38.8402 82.3257 -89.1154 31.215 152.3808 52.6788 173.0091 -65.825 32.2879 153.2617 -88.909 -40.3851 80.5886 -161.5821 -179.7657 -58.7919 59.0374 128.0888 -50.4684 -161.1287 20.3142 -12.3557 169.0872 19.3932 -161.2459 -98.6122 80.7486 142.5092 -38.1299 179.431 -1.4489 0.0831 179.2032 -179.0525 1.1324 0.302 -179.5131 177.6241 -0.4684 -1.4933 -179.5858 -0.3098 -179.9004 179.505 -0.0857 -177.7692 1.6701 0.4619 179.9012 -0.067 -179.4933 179.525 0.0987 -176.3704 3.5127 -0.0857 179.7973 176.7382 -3.5353 0.5556 -179.7179 -0.3873 -179.9411 179.7322 0.1785 -0.5568 179.8763 179.7211 0.1542 0.3831 -179.6524 179.9339 -0.1016 0.0954 -179.8691 179.6594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508683258 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 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6586,1.5191,.7068;.7336,2.7561,-1.1485;-2.1149,-2.6808,-.7481;-1.3762,1.3456,3.2949;3.5407,1.4326,-1.5847;3.8557,2.6162,-.7287;2.7211,1.6769,-.3181;2.9251,1.6061,-2.9547;4.4394,.2152,-1.5497;5.0721,2.5929,.172;3.5646,4.021,-1.2034;1.3075,2.0653,-.3448;-.7366,1.774,.7973;-1.5405,.8791,-.1156;-1.0794,1.5258,2.2;-1.4431,-.5005,.0246;-2.349,1.435,-1.0964;-2.185,-1.3204,-.8129;-3.0722,.6011,-1.9374;-2.9994,-.7747,-1.7977;-2.0424,-3.3119,.4654;-1.217,-4.4239,.5496;-2.8029,-2.9079,1.5566;-1.1535,-5.1378,1.7379;-2.7189,-3.6242,2.7417;-1.8971,-4.7391,2.84;2.964,1.0175,.5078;3.7207,1.636,-3.7026;2.2862,.7546,-3.1975;2.3316,2.5057,-3.0809;3.9086,-.6546,-1.942;5.3201,.3714,-2.1766;4.7848,-.0437,-.5506;4.9615,3.3253,.9741;5.2482,1.627,.6415;5.9699,2.857,-.3913;2.7058,4.1147,-1.8602;3.3953,4.68,-.3494;4.4323,4.4076,-1.7425;-.963,2.8246,.5893;-.7994,-.9315,.7834;-2.4156,2.5099,-1.2045;-3.7033,1.0264,-2.7065;-3.569,-1.427,-2.4476;-.6346,-4.7301,-.3106;-3.4584,-2.0483,1.4911;-.5117,-6.0072,1.8009;-3.3087,-3.3072,3.5922;-1.8396,-5.2937,3.7672; 0.000000 2.231111 0.000000 5.239092 6.150942 0.000000 3.296818 5.117100 5.753576 0.000000 3.683013 3.133892 7.043115 6.927759 0.000000 3.672255 3.153217 7.981625 6.721347 1.494272 0.000000 2.308497 2.409133 6.523910 5.472823 1.528252 1.529081 0.000000 4.307120 3.063926 6.974824 7.591263 1.511937 2.615607 2.645403 0.000000 4.591936 4.511038 7.210236 7.653038 1.513601 2.603790 2.570201 2.490279 0.000000 4.573564 4.537844 8.961617 7.272456 2.603306 1.513727 2.570262 3.919085 3.002990 0.000000 4.284065 3.101214 8.796486 7.197520 2.616411 1.511074 2.643813 3.050892 3.920350 2.490644 0.000000 1.351036 1.205146 5.865196 4.579087 2.631452 2.635154 1.466194 3.104681 3.831844 3.836319 3.107504 0.000000 1.421168 2.629047 4.912603 2.613597 4.907654 4.911861 3.634401 5.245349 5.893087 5.899277 5.248967 2.359539 0.000000 2.433506 3.124332 3.660974 3.446227 5.318126 5.701901 4.340316 5.341388 6.185108 6.837047 6.092353 3.093615 1.510179 0.000000 2.291404 4.001651 5.240091 1.148651 5.973097 5.841370 4.561558 6.527940 6.799625 6.564488 6.275070 3.530538 1.465193 2.448026 0.000000 2.993517 4.088955 2.408767 3.755983 5.582515 6.193382 4.711566 5.691681 6.131363 7.213707 6.857760 3.779586 2.503941 1.390110 2.995024 0.000000 3.507790 3.354211 4.137172 4.498686 5.909910 6.326816 5.135196 5.594580 6.911998 7.617210 6.455232 3.785797 2.510198 1.387370 3.533603 2.413253 0.000000 4.296290 5.024760 1.363798 4.963478 6.399808 7.210625 5.770448 6.266123 6.839780 8.303503 7.857504 4.886611 3.777050 2.395655 4.289572 1.387136 2.774774 0.000000 4.664054 4.444131 3.619685 5.550521 6.674228 7.315481 6.110738 6.165398 7.531414 8.645512 7.502075 4.884820 3.782797 2.396332 4.684477 2.778016 1.387672 2.396609 0.000000 4.991491 5.179123 2.348869 5.750259 6.905778 7.722215 6.397129 6.488940 7.508396 8.964833 8.150950 5.359610 4.283756 2.773604 4.996003 2.412105 2.407849 1.389500 1.384852 0.000000 5.540054 6.865222 1.369680 5.490215 7.608157 8.447237 6.942142 7.782021 7.649467 9.250321 9.380557 6.386879 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3.568616 5.284483 2.946911 3.766918 4.540805 7.905508 6.558464 6.976473 7.061460 8.152284 7.365501 8.257014 4.893354 8.933191 8.810808 6.969386 2.495918 4.962947 0.000000 5.954672 7.450560 4.560779 6.748442 6.262610 7.459758 6.309552 6.567517 5.488758 7.958319 8.751521 6.571344 6.498226 6.110787 6.503932 4.981963 7.176943 5.151307 7.278720 6.371599 3.383216 3.877308 2.146004 3.399393 1.084375 2.155755 5.835296 7.190716 5.746003 7.256518 4.503652 6.156565 5.516028 8.716853 7.276770 8.553644 8.722201 9.381516 9.372379 7.570804 4.263101 8.089730 8.253461 6.769975 4.960477 2.490042 4.298089 0.000000 6.699364 7.670555 5.249506 8.431135 5.551698 6.874437 6.167561 5.797467 4.386293 7.237792 8.177454 6.837613 7.567916 7.223423 7.948326 5.968575 8.383094 6.105580 8.464638 7.434881 3.858247 3.401177 3.401811 2.153169 2.154392 1.084163 5.841123 6.069669 5.062311 6.730697 3.419709 4.650622 4.541180 8.186719 6.586894 7.535769 8.253088 8.983087 8.530376 8.528228 5.089119 9.343271 9.477493 7.768926 4.308665 4.307032 2.483462 2.484028 0.000000 C22H23NO3 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 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6033,-1.7501,1.0508;-1.3774,-2.0499,-1.0492;2.8849,1.3174,-1.0434;1.4276,-3.4393,3.0581;-2.7269,.7836,-.3949;-3.8157,-.2439,-.2253;-2.4582,-.4885,.4543;-2.0271,.9513,-1.7324;-2.7643,2.0898,.3818;-4.9748,.0275,.7233;-4.2598,-1.0983,-1.4015;-1.4848,-1.4959,.023;.4779,-2.6461,.7476;1.5812,-1.9989,-.0847;.995,-3.0826,2.0518;1.6939,-.6101,-.1343;2.4731,-2.8162,-.7762;2.7173,-.0429,-.8919;3.4957,-2.2305,-1.5224;3.624,-.8473,-1.5841;2.1753,2.2058,-.2387;1.2734,3.0639,-.8573;2.4256,2.2786,1.1295;.6051,4.016,-.0872;1.745,3.227,1.8907;.8357,4.0971,1.2858;-2.4299,-.3114,1.5224;-2.6093,1.6295,-2.3653;-1.0408,1.4004,-1.5828;-1.8874,.0192,-2.275;-1.751,2.4865,.4926;-3.3552,2.8339,-.164;-3.1904,1.9861,1.3795;-5.4501,-.9165,1.0083;-4.6727,.5338,1.6399;-5.7312,.6456,.2277;-3.466,-1.3243,-2.1077;-4.6642,-2.05,-1.0421;-5.0611,-.5795,-1.9387;.0956,-3.5287,.2263;.9888,.0148,.3956;2.3703,-3.8947,-.7361;4.1943,-2.8567,-2.0656;4.4084,-.3783,-2.1662;1.1065,2.9802,-1.9245;3.1377,1.599,1.5827;-.1006,4.6882,-.5623;1.932,3.2895,2.957;.3106,4.8344,1.8825; 0.2233869 0.1845850 0.1286055 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= 725 725 725 725 725 MxSgAt= 49 MxSgA2= 49. 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= 710 RedAO= T EigKep= 1.09D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.52D-07 NBFU= 709 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 -9.76614387e-01 5.91741619e-01 -1.03613997e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 1 1 1 1 1 0.006589475 -0.006965660 0.010991224 -0.005732503 0.009716170 -0.010376212 -0.000023902 -0.006983346 -0.010556287 -0.002182639 -0.001650417 0.007488861 0.002136668 -0.003050311 -0.006080111 0.004541254 0.005264783 0.000700458 -0.005446578 -0.003735253 0.006851095 -0.001950159 0.001347085 -0.004117771 0.002325625 -0.004125163 0.000986680 0.003287431 -0.000744036 0.003279288 -0.001445421 0.004152847 -0.001779621 0.011618489 -0.001683663 -0.002891587 -0.011211097 0.002595165 0.003408577 -0.000000519 0.000636109 -0.000596395 0.000805088 0.002593990 -0.002895526 0.003315052 -0.001988624 0.003562693 -0.001399198 0.005317808 -0.000493242 -0.001304398 0.007681251 -0.000865065 -0.002756696 0.002143262 -0.003473762 -0.002569718 -0.002184411 -0.003860770 0.001463505 -0.003521166 0.006733253 0.002664066 -0.002616031 -0.003443671 -0.004068976 0.003681788 0.000520604 0.003094825 -0.004048537 0.000385258 -0.002741201 0.001483852 0.003874345 0.000262364 -0.002531863 0.004224487 -0.001722711 0.000641177 -0.000215477 0.002043663 -0.000156467 -0.001122231 -0.001172638 -0.001734941 0.000133837 -0.001393221 0.000912560 0.001878425 -0.001335388 -0.001375215 -0.000881308 0.001540721 0.000751495 -0.001396932 0.000237938 0.000196135 0.001213473 -0.000569949 0.001599348 0.001279723 -0.000047104 -0.001268942 0.000151669 0.001465496 0.000654637 -0.001545108 -0.001865565 -0.001576142 -0.000107942 -0.000396739 0.000926113 0.001860575 0.002079226 0.000322371 -0.000936917 0.002102502 -0.000573560 -0.000857060 -0.000630725 -0.000049752 -0.000306451 0.000447963 0.000867525 -0.000021158 -0.000895527 0.000637332 -0.001027761 0.000107316 -0.001596918 0.000395737 -0.000060904 0.001041852 -0.001258240 0.000586709 0.000609474 -0.001383349 0.000970594 -0.001204052 0.000091063 -0.000871321 0.000369057 0.001175139 0.000108826 -0.000778713 0.001303492 0.011618489 0.003402622 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1132.95520561484 -1132.95528225512 -0.000076640280 -1132.95528213804 0.000000117085 -1132.95528297643 -0.000000838389 -1132.95528300325 -0.000000026821 -1132.95528301311 -0.000000009864 -1132.95528301393 -0.000000000814 -1132.95528301373 0.000000000199 -1132.95528301388 -0.000000000153 -1132.95528301 9 1.128027255740e+03 -7.277434902157e+03 2.695997136201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414480134 LenY= 1413937702 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) PT636121.400S 2024-09-21T11:31:27.000 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 48 49 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 H H H H H 0.177840 -0.285070 -0.023446 -0.347430 0.422235 0.285499 -0.041791 -0.654431 -0.446570 -0.479325 -0.637556 -0.690228 0.319261 1.117568 -0.292794 0.565548 -0.324930 -1.126463 -0.317653 -0.192363 -0.279894 -0.210504 0.272501 -0.193375 -0.196692 -0.191442 0.184016 0.159465 0.157059 0.152283 0.158010 0.158212 0.147512 0.154588 0.146921 0.159274 0.153434 0.155765 0.160049 0.239020 0.187851 0.156469 0.166330 0.163445 0.157763 0.173763 0.161695 0.161669 0.156910 -0.00000 -19.18577 -19.17189 -19.12571 -14.33366 -10.31714 -10.28844 -10.24962 -10.24134 -10.23318 -10.20579 -10.19802 -10.19566 -10.18656 -10.18488 -10.18401 -10.18225 -10.18175 -10.18125 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2.16945 2.17539 2.18585 2.20254 2.20916 2.21424 2.22838 2.23415 2.24341 2.27585 2.27980 2.29155 2.32706 2.33717 2.35080 2.36291 2.40142 2.41119 2.41884 2.42129 2.42600 2.43409 2.44200 2.45855 2.46541 2.48326 2.48985 2.49331 2.50315 2.51092 2.51493 2.53108 2.53394 2.55249 2.56204 2.56806 2.59410 2.59951 2.61118 2.62340 2.62524 2.63291 2.63763 2.64273 2.64560 2.65731 2.66766 2.67416 2.68664 2.69124 2.70159 2.71227 2.71554 2.72272 2.73207 2.73591 2.73996 2.74932 2.75266 2.75945 2.76213 2.76653 2.77546 2.77908 2.78239 2.79526 2.79577 2.81053 2.81357 2.81545 2.82300 2.82921 2.84038 2.84490 2.85027 2.86544 2.87243 2.87974 2.88417 2.89159 2.89947 2.90611 2.91743 2.92098 2.93473 2.93758 2.95153 2.95796 2.96707 2.96960 2.99227 3.00401 3.00707 3.05041 3.06143 3.06700 3.08728 3.09255 3.10471 3.11011 3.11498 3.13069 3.13266 3.14102 3.15470 3.16546 3.17160 3.18378 3.19413 3.20942 3.22561 3.23277 3.24974 3.31734 3.32270 3.33940 3.35928 3.36986 3.37681 3.38493 3.40909 3.42925 3.45831 3.51622 3.52288 3.54449 3.55586 3.60338 3.62282 3.62442 3.65939 3.67173 3.68380 3.71144 3.72236 3.73161 3.79174 3.80425 3.81806 3.83542 3.85615 3.85980 3.87549 3.89514 3.90429 3.97703 3.98946 4.01373 4.02722 4.03328 4.03715 4.08097 4.10250 4.14936 4.15217 4.17753 4.18483 4.19250 4.26539 4.27483 4.32915 4.34610 4.58503 4.59541 4.62568 4.83790 4.85737 5.12876 5.14466 5.16106 5.31137 5.42541 5.44435 5.66570 5.89106 5.90515 23.61944 23.63281 23.76204 23.79429 23.82092 23.86879 23.94096 23.95143 23.95652 23.96639 23.98203 23.98847 24.00406 24.00717 24.02314 24.07427 24.07565 24.09071 24.09839 24.18415 24.19389 24.35527 35.88086 49.93452 49.98433 50.03621 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 48 49 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 H H H H H 0.132136 -0.227376 0.003278 -0.339936 0.316463 0.600060 0.011376 -0.788844 -0.477053 -0.529136 -0.662693 -0.821931 0.966902 0.796968 -0.530390 1.001868 -0.138595 -1.580169 -0.309978 -0.561132 -0.297452 -0.001736 -0.070468 -0.063502 -0.114811 -0.202233 0.192489 0.164579 0.170351 0.157324 0.187489 0.160830 0.148924 0.158210 0.147034 0.160941 0.152974 0.158721 0.157452 0.250636 0.202788 0.156026 0.167860 0.163577 0.169622 0.170043 0.167063 0.163839 0.159615 -0.00000 -1.27848180e+00 1.55162640e+00 -7.40127150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2496 3.9438 -1.8812 5.4454 -146.3270 -153.3187 -167.8668 -6.7372 -9.5115 15.6459 9.5105 2.5188 -12.0293 -6.7372 -9.5115 15.6459 -45.8015 20.6706 -50.9796 -30.3448 -15.9980 -21.6917 -16.2291 79.8253 -45.8352 51.7180 -6034.7102 -4720.0704 -1818.7592 -77.3834 -112.6666 -90.5806 242.3141 -99.6374 244.0722 -1902.1711 -1289.3305 -1241.2153 102.9258 -129.3034 87.1521 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1132.955283 9.905E-9 4.421E-6 10.0171497,-1.3696486,-8.6475011,-1.97977,10.3355073,-8.8267365 C01 [X(C22H23N1O3)] 1.713771 -1.0580264 -0.7303544 -0.000005494 -0.000003396 -0.000013262 -0.000003886 -0.000003362 -0.000001763 -0.000009958 -0.000002460 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0626,2.1325,.8656;.6542,2.596,-1.2638;-2.2228,-2.0058,-1.0353;-2.384,3.1147,2.8797;2.8909,.4079,-.565;3.5723,1.7474,-.4573;2.2237,1.5467,.2536;2.2657,-.0354,-1.8761;3.3797,-.7794,.2487;4.7712,1.9175,.4651;3.6822,2.6565,-1.6707;.9605,2.151,-.1791;-1.2623,2.6007,.5673;-2.097,1.5893,-.2133;-1.8738,2.8867,1.8723;-1.7359,.2427,-.2185;-3.224,2.0325,-.9027;-2.521,-.6637,-.9291;-4.0019,1.1094,-1.6014;-3.6575,-.2377,-1.6184;-1.2416,-2.5729,-.2254;-.114,-3.1004,-.844;-1.4292,-2.6741,1.151;.8492,-3.7427,-.0656;-.4558,-3.309,1.9201;.6831,-3.8448,1.3152;2.2751,1.4107,1.3268;3.0315,-.5017,-2.5052;1.4912,-.7841,-1.685;1.8107,.7743,-2.4419;2.5615,-1.4892,.4004;4.1773,-1.3014,-.2916;3.763,-.501,1.2302;4.9053,2.9764,.7081;4.6732,1.374,1.4046;5.6831,1.5716,-.0336;2.8467,2.5756,-2.3601;3.7483,3.7015,-1.3514;4.6022,2.4176,-2.2151;-1.2089,3.5402,.0093;-.8523,-.0883,.3092;-3.49,3.0835,-.8976;-4.8799,1.4433,-2.1426;-4.2478,-.9647,-2.1635;-.0034,-3.0057,-1.9176;-2.3209,-2.257,1.6042;1.7319,-4.1557,-.5407;-.5925,-3.3906,2.9927;1.4361,-4.3396,1.9182; Gaussian 16 GINC-HAMILTON03 ALCAMI Optimization Fenpropathrin CONF103 octanol EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0626,2.1325,.8656;.6542,2.596,-1.2638;-2.2228,-2.0058,-1.0353;-2.384,3.1147,2.8797;2.8909,.4079,-.565;3.5723,1.7474,-.4573;2.2237,1.5467,.2536;2.2657,-.0354,-1.8761;3.3797,-.7794,.2487;4.7712,1.9175,.4651;3.6822,2.6565,-1.6707;.9605,2.151,-.1791;-1.2623,2.6007,.5673;-2.097,1.5893,-.2133;-1.8738,2.8867,1.8723;-1.7359,.2427,-.2185;-3.224,2.0324,-.9027;-2.521,-.6637,-.9291;-4.0019,1.1094,-1.6014;-3.6575,-.2377,-1.6184;-1.2416,-2.5729,-.2254;-.114,-3.1004,-.844;-1.4292,-2.6741,1.151;.8492,-3.7427,-.0656;-.4558,-3.309,1.9201;.6831,-3.8448,1.3152;2.2751,1.4107,1.3268;3.0315,-.5017,-2.5052;1.4912,-.7841,-1.685;1.8107,.7743,-2.4419;2.5615,-1.4892,.4004;4.1773,-1.3014,-.2916;3.763,-.501,1.2302;4.9053,2.9764,.7081;4.6732,1.374,1.4046;5.6831,1.5716,-.0336;2.8467,2.5756,-2.3601;3.7483,3.7015,-1.3514;4.6022,2.4176,-2.2151;-1.2089,3.5402,.0093;-.8523,-.0883,.3092;-3.49,3.0835,-.8976;-4.8799,1.4433,-2.1426;-4.2478,-.9647,-2.1635;-.0034,-3.0057,-1.9176;-2.3209,-2.257,1.6042;1.7319,-4.1557,-.5407;-.5925,-3.3906,2.9927;1.4361,-4.3396,1.9182; Optimization Fenpropathrin CONF103 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 48 49 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 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 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 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3777 1.4365 1.2117 1.379 1.393 1.152 1.5067 1.553 1.5188 1.5201 1.5377 1.5222 1.5202 1.4656 1.083 1.0953 1.094 1.0876 1.0938 1.0957 1.0899 1.0946 1.0899 1.0954 1.0863 1.0947 1.0953 1.5261 1.4693 1.094 1.3942 1.3934 1.3939 1.081 1.3948 1.0842 1.3957 1.3905 1.0841 1.0836 1.3901 1.3928 1.3951 1.0834 1.3936 1.0837 1.3946 1.0842 1.3964 1.0844 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.0533 120.2511 120.4909 120.7117 119.4888 115.3859 111.4967 119.9238 120.4865 115.1633 120.6996 111.0939 121.1304 114.195 124.4393 115.6523 112.661 109.4113 109.8975 113.8277 107.6968 108.0994 107.7132 109.9164 110.0116 113.3056 107.6853 107.6921 108.0446 109.8223 113.3192 110.1519 107.5791 107.7361 108.0456 113.9793 110.0255 109.0868 107.6155 108.3223 107.6092 121.2668 109.4036 129.314 113.2466 105.2404 109.9261 110.8317 109.5669 107.8313 120.0206 118.9918 120.9845 118.9491 120.3715 120.6735 119.2385 120.2929 120.4683 123.3895 115.7922 120.793 120.6048 119.8632 119.5308 119.4278 119.1561 121.4137 117.8474 120.617 121.43 119.1091 119.3805 121.5104 118.9725 119.7435 121.2834 120.2596 119.5383 120.2006 120.3597 119.4807 120.1582 119.8657 120.0881 120.0462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 4 4 15 15 13 13 3 3 -1 -2 179.5898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.918 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 3.2442 -175.4498 76.2765 -162.5126 -46.6411 11.9117 -169.9081 -116.7417 66.942 -147.0721 -1.9139 0.537 145.6952 3.414 143.3039 -133.8371 6.0529 85.3896 -156.5563 -35.6548 156.2895 -85.6564 35.2451 -64.9411 53.113 174.0146 154.7991 -86.7873 34.2662 85.6335 -155.9529 -34.8993 -54.9447 63.4688 -175.4776 139.9218 -8.0244 2.0734 -145.8728 -159.1705 -38.8402 82.3257 -89.1154 31.215 152.3808 52.6788 173.0091 -65.825 32.2879 153.2617 -88.909 -40.3851 80.5886 -161.5821 -179.7657 -58.7919 59.0374 128.0888 -50.4684 -161.1287 20.3142 -12.3557 169.0872 19.3932 -161.2459 -98.6122 80.7486 142.5092 -38.1299 179.431 -1.4489 0.0831 179.2032 -179.0525 1.1324 0.302 -179.5131 177.6241 -0.4684 -1.4933 -179.5858 -0.3098 -179.9004 179.505 -0.0857 -177.7692 1.6701 0.4619 179.9012 -0.067 -179.4933 179.525 0.0987 -176.3704 3.5127 -0.0857 179.7973 176.7382 -3.5353 0.5556 -179.7179 -0.3873 -179.9411 179.7322 0.1785 -0.5568 179.8763 179.7211 0.1542 0.3831 -179.6524 179.9339 -0.1016 0.0954 -179.8691 179.6594 -0.3051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00014 0.00116 0.00144 0.00163 0.00199 0.00223 0.00366 0.00955 0.01420 0.01597 0.01723 0.01742 0.01754 0.01845 0.01861 0.01887 0.01925 0.02051 0.02272 0.02296 0.02344 0.02403 0.02473 0.02536 0.02572 0.02645 0.02790 0.02949 0.02984 0.03095 0.03468 0.03834 0.04020 0.04307 0.04368 0.04429 0.04551 0.04583 0.04674 0.04714 0.04775 0.04833 0.05029 0.06181 0.06345 0.06439 0.07073 0.07588 0.08979 0.10549 0.10829 0.10969 0.11106 0.11207 0.11310 0.11699 0.11887 0.11947 0.12085 0.12129 0.12263 0.12300 0.12415 0.12712 0.13265 0.13451 0.14201 0.14340 0.14967 0.15136 0.15390 0.16269 0.16516 0.16783 0.17123 0.17247 0.17996 0.18044 0.18891 0.19184 0.19313 0.19441 0.19555 0.20321 0.20936 0.21626 0.21805 0.22593 0.24116 0.25549 0.27172 0.27957 0.28840 0.29078 0.29111 0.30094 0.30780 0.30962 0.32177 0.32329 0.32635 0.32740 0.32802 0.32855 0.32904 0.33326 0.33460 0.33613 0.33793 0.33914 0.34366 0.35002 0.35133 0.35476 0.35504 0.35518 0.35603 0.35685 0.35790 0.35830 0.35908 0.35990 0.36044 0.36175 0.36511 0.38579 0.39204 0.40070 0.40806 0.42826 0.43285 0.45891 0.46238 0.46423 0.46471 0.48242 0.50680 0.51105 0.82028 0.91028 1.25156 Angle between quadratic step and forces= 80.20 degrees. 1 2 3 0.01655200 0.00036562 0.00000008 0.00006913 0.00000036 0.00000036 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 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.60351 2.71467 2.28972 2.60587 2.63234 2.17705 2.84725 2.93480 2.87003 2.87260 2.90582 2.87655 2.87269 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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 -0.0560218762 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.258119 0.000000 5.095331 5.431930 0.000000 3.317748 5.164150 6.447740 0.000000 3.608269 3.205968 5.674273 6.856902 0.000000 3.770452 3.144121 6.928523 6.962992 1.506699 0.000000 2.321185 2.422095 5.835483 5.530485 1.553027 1.537695 0.000000 4.131664 3.145798 4.973531 7.359448 1.518754 2.626581 2.653419 0.000000 4.456710 4.594391 5.877143 7.436831 1.520114 2.630653 2.597466 2.511847 0.000000 4.730468 4.516481 8.158445 7.645991 2.622112 1.522206 2.583048 3.946266 3.042447 0.000000 4.450763 3.055834 7.550558 7.597104 2.627746 1.520160 2.657479 3.048860 3.947306 2.508705 0.000000 1.377718 1.211668 5.305303 4.633708 2.629360 2.657391 1.465646 3.060066 3.823971 3.871804 3.144530 0.000000 1.436543 2.650639 4.971022 2.621010 4.831050 5.015108 3.655328 5.036501 5.751025 6.072914 5.427733 2.387526 0.000000 2.474515 3.112271 3.690071 3.460604 5.137954 5.676792 4.346076 4.943508 5.984855 6.909456 6.055000 3.108911 1.526106 0.000000 2.309119 4.038611 5.701959 1.152045 5.898025 6.032029 4.604927 6.302777 6.608718 6.861195 6.593617 3.575338 1.469258 2.466274 0.000000 2.825098 3.513266 2.441351 4.274025 4.642657 5.522511 4.195394 4.340250 5.237538 6.753849 6.106687 3.303623 2.530198 1.394221 3.373547 0.000000 3.733473 3.935521 4.162633 4.022873 6.335964 6.816818 5.590168 5.946434 7.269132 8.112146 6.976749 4.248246 2.516359 1.393438 3.202061 2.426069 0.000000 4.208913 4.562852 1.378968 5.366752 5.529007 6.570009 5.366274 4.919798 6.018232 7.860238 7.074929 4.539435 3.805245 2.401711 4.568539 1.393916 2.786385 0.000000 4.863482 4.899315 3.631783 5.169102 7.005444 7.686635 6.510759 6.377172 7.840767 9.049341 7.838629 5.266254 3.799068 2.405366 4.444570 2.792568 1.394798 2.405946 0.000000 5.062344 5.171676 2.350438 5.752657 6.663911 7.586751 6.424679 5.932238 7.300768 8.945879 7.889926 5.394769 4.309369 2.783397 5.012756 2.425514 2.419427 1.395747 1.390467 0.000000 5.003215 5.602653 1.392975 6.579968 5.106702 6.472487 5.404512 4.633028 4.979745 7.536239 7.326700 5.212241 5.234042 4.249259 5.882770 2.858688 5.059448 2.403615 4.803310 3.637346 0.000000 5.507872 5.763200 2.383651 7.592511 4.627680 6.102418 5.316427 4.015224 4.334363 7.124475 6.945274 5.401297 5.984358 5.130639 6.805854 3.768010 6.001772 3.426163 5.780239 4.620723 1.390100 0.000000 5.040815 6.159940 2.420020 6.116377 5.577317 6.866688 5.653624 5.456936 5.246830 7.745852 7.905962 5.546331 5.309588 4.525905 5.624907 3.236832 5.439701 3.092028 5.339385 4.309392 1.392803 2.427241 0.000000 6.000249 6.453794 3.659843 8.133401 4.652436 6.140809 5.474291 4.362086 3.909334 6.906597 7.179963 5.895840 6.715442 6.093620 7.424159 4.752808 7.116427 4.645906 7.030933 5.916632 2.401128 1.395068 2.795215 0.000000 5.566918 6.799843 3.681725 6.775191 5.584974 6.888088 5.790920 5.703894 4.889148 7.533649 8.099719 6.018740 6.115981 5.589153 6.356056 4.338978 6.645464 4.402363 6.670663 5.674908 2.400496 2.792939 1.393586 2.415405 0.000000 6.026159 6.937944 4.165471 7.764604 5.147365 6.539304 5.706861 5.215429 4.219702 7.116168 7.757454 6.185474 6.774065 6.292439 7.222199 4.991098 7.397709 5.042100 7.416145 6.360644 2.774087 2.419037 2.420572 1.394555 1.396406 0.000000 2.372481 3.277665 6.122354 5.198341 2.227882 2.231432 1.083007 3.514281 2.679308 2.688880 3.537993 2.131697 3.808687 4.638885 4.437304 4.454203 5.966327 5.691657 6.932945 6.825450 5.535838 5.547027 5.517035 5.525259 5.485017 5.491296 0.000000 5.207279 4.097332 5.659539 8.450081 2.147530 3.089524 3.529817 1.095261 2.789718 4.207404 3.330846 4.091056 6.123883 5.993914 7.396336 5.339572 6.936901 5.774153 7.271880 6.752661 5.267518 4.405295 6.163172 4.606251 6.294894 5.593485 4.349008 0.000000 4.129521 3.507540 3.963419 7.145261 2.152772 3.499533 3.118828 1.094007 2.702841 4.762336 4.079070 3.341309 4.910355 4.546938 6.119823 3.690415 5.547795 4.084627 5.810880 5.178065 3.577514 2.940923 4.488157 3.433284 4.812760 4.361431 3.808185 1.767745 0.000000 3.979998 2.458454 5.096725 7.168903 2.196349 2.826479 2.834259 1.087557 3.480669 4.303761 2.764119 2.781815 4.672747 4.571810 6.053951 4.219536 5.412946 4.808362 5.882564 5.621686 5.043148 4.612019 5.941140 5.193645 6.390437 6.059997 3.850195 1.767054 1.761712 0.000000 4.424644 4.805828 5.021752 7.197311 2.154031 3.497642 3.058165 2.717333 1.093772 4.061159 4.767935 4.018793 5.601495 5.617479 6.402096 4.674410 6.897256 5.318034 7.337445 6.657173 4.003711 3.361941 4.229986 2.868263 3.837346 3.148641 3.057705 3.104685 2.447786 3.710299 0.000000 5.482809 5.342876 6.481611 8.521180 2.156717 3.112655 3.496464 2.787051 1.095749 3.359538 4.220422 4.720131 6.749321 6.908677 7.670628 6.111919 8.140455 6.758795 8.627085 8.017248 5.566527 4.685835 5.949676 4.133670 5.512586 4.610954 3.686851 2.617736 3.069877 3.812230 1.767818 0.000000 4.556377 5.047314 6.574736 7.319811 2.193074 2.817734 2.741558 3.479701 1.089898 2.729690 4.288598 4.107725 5.942494 6.386930 6.607713 5.734920 7.732094 6.646671 8.420488 7.952829 5.608724 5.107860 5.629141 4.547259 5.114621 4.546873 2.424356 3.806446 3.706692 4.350017 1.763172 1.768728 0.000000 4.918139 4.701531 8.869701 7.607149 3.503633 2.155323 3.072716 4.766234 4.079739 1.094638 2.693896 4.126676 6.180594 7.197577 6.878913 7.241303 8.340883 8.430941 9.389200 9.437363 8.333692 8.032997 8.499948 7.886411 8.349645 8.045110 3.122824 5.092562 5.614624 4.934432 5.052689 4.452920 3.697227 0.000000 4.703564 4.976534 8.058031 7.416948 2.826538 2.195078 2.712008 4.306524 2.765203 1.089867 3.476319 4.110525 6.118534 6.964232 6.735802 6.707532 8.253683 7.833006 9.184987 9.007612 7.295226 6.927735 7.327383 6.554715 6.964443 6.569986 2.399686 4.636879 4.932352 4.832160 3.696716 3.206324 2.091505 1.762576 0.000000 5.719479 5.277482 8.735234 8.714731 3.071278 2.160040 3.471370 4.201911 3.303384 1.095359 2.803683 4.760186 7.046852 7.782191 7.903696 7.539289 8.961197 8.550196 9.821908 9.645266 8.072481 7.489318 8.367382 7.183877 8.082283 7.493755 3.672984 4.175970 5.084089 4.629379 4.393314 3.253867 3.095087 1.768776 1.768400 0.000000 4.283999 2.451366 6.960209 7.423374 2.814834 2.198413 2.877206 2.718365 4.283231 3.481167 1.086255 2.914520 5.045193 5.479222 6.347678 5.570366 6.266718 6.430664 7.044724 7.125250 6.912221 6.578850 7.626951 7.012508 7.990986 7.707861 3.908594 3.086324 3.685241 2.079634 4.921905 4.591337 4.816205 3.716513 4.353557 3.803406 0.000000 4.578381 3.286843 8.266082 7.473459 3.493045 2.156132 3.089344 4.054435 4.772299 2.743840 1.094679 3.398535 5.477187 6.318611 6.531839 6.582057 7.183308 7.651035 8.176016 8.392536 8.095436 7.838415 8.585862 8.091588 8.804860 8.570509 3.819865 4.417294 5.032563 3.675918 5.605500 5.131874 4.932179 2.471073 3.724092 3.164905 1.760108 0.000000 5.493608 4.064862 8.218200 8.674691 3.112898 2.144662 3.536986 3.404614 4.217288 2.731683 1.095324 4.180651 6.493638 7.040783 7.672386 6.991965 7.944756 7.866910 8.724535 8.696469 7.938136 7.387155 8.580974 7.526850 8.687775 8.187801 4.355962 3.327712 4.495544 3.247192 5.125311 4.208435 4.592703 2.991587 3.767860 2.577438 1.768542 1.767350 0.000000 2.081310 2.446111 5.733904 3.130717 5.191237 5.127540 3.976995 5.330365 6.306435 6.213087 5.246565 2.582950 1.094046 2.155058 2.083291 3.347111 2.676862 4.502777 4.037845 4.787210 6.117725 6.784111 6.322130 7.568454 7.150547 7.734538 4.290571 6.375002 5.372232 4.772491 6.297948 7.248638 6.522384 6.179745 6.421764 7.167732 4.794994 5.143098 6.322708 0.000000 2.465462 3.456749 2.713484 4.383217 3.875845 4.851284 3.483974 3.807983 4.288504 5.972592 5.658322 2.922252 2.732262 2.153278 3.512382 1.081041 3.404541 2.156178 3.873569 3.406886 2.571152 3.308741 2.779870 4.048491 3.622889 4.181010 3.614297 4.814156 3.154887 3.924868 3.691247 5.208668 4.724384 6.534626 5.819801 6.751610 5.282469 6.187604 6.511786 3.658279 0.000000 4.078583 4.188881 5.246483 3.936018 6.927129 7.201083 6.027738 6.619178 7.964202 8.453666 7.226450 4.603593 2.709588 2.154345 3.212962 3.407082 1.084177 3.870534 2.157421 3.402582 6.123888 7.045590 6.449265 8.131253 7.616406 8.385222 6.401793 7.613679 6.355400 5.984568 7.695165 8.853387 8.365538 8.548158 8.652263 9.336923 6.523096 7.278857 8.225757 2.496930 4.298114 0.000000 5.826925 5.720786 4.492464 5.852087 7.996587 8.623927 7.497541 7.301820 8.881370 10.008415 8.660509 6.202133 4.665871 3.389386 5.219129 3.876653 2.150943 3.387620 1.084095 2.143508 5.748266 6.711535 6.301409 8.001901 7.659122 8.418232 7.951829 8.154978 6.764727 6.730580 8.392902 9.643244 9.479205 10.306613 10.190668 10.772195 7.812110 8.953843 9.532237 4.743835 4.957644 2.484352 0.000000 6.111310 6.125172 2.541084 6.749046 7.443114 8.451072 7.350468 6.585691 8.001946 9.826442 8.731640 6.385313 5.392856 3.866827 6.062724 3.398636 3.408953 2.143835 2.162931 1.083613 3.921687 4.836344 4.674650 6.172320 6.045692 6.686527 7.769986 7.301947 5.761746 6.309250 7.294876 8.637114 8.712343 10.370969 9.888660 10.468579 7.931211 9.293596 9.474396 5.852383 4.290875 4.308672 2.489672 0.000000 5.843932 5.677897 2.589192 8.132705 4.675412 6.124572 5.513445 3.738043 4.592886 7.260320 6.760611 5.526611 6.260291 5.329368 7.251312 4.054696 6.065061 3.577802 5.746421 4.593888 2.141023 1.083429 3.399877 2.167941 3.876144 3.409773 5.934808 3.978150 2.687655 4.225413 3.775149 4.798665 5.510740 8.171592 7.217313 7.539038 6.282529 7.706029 7.121230 6.929282 3.767063 7.090479 6.604832 4.715996 0.000000 5.049140 6.373952 2.653259 5.521411 6.242550 7.417186 6.078221 6.171259 6.042916 8.307925 8.420507 5.777412 5.078654 4.259972 5.169978 3.148446 5.049692 2.999368 4.943090 4.031019 2.147554 3.402231 1.083706 3.878782 2.164474 3.410014 5.886544 6.972501 5.245946 6.529117 5.086836 6.836220 6.343227 8.967051 7.882961 9.022370 8.110074 9.004136 9.185158 6.114542 2.921775 6.012171 5.854832 4.424764 4.281840 0.000000 6.656263 6.875273 4.528412 9.027714 4.708612 6.183963 5.778424 4.364065 3.839030 6.865388 7.175493 6.364059 7.472770 6.911843 8.271587 5.610306 7.936326 5.516590 7.856361 6.749667 3.383262 2.147805 3.879408 1.084197 3.399809 2.154391 5.896399 4.347406 3.568616 5.284483 2.946911 3.766918 4.540805 7.905508 6.558464 6.976473 7.061460 8.152284 7.365501 8.257014 4.893354 8.933191 8.810808 6.969386 2.495918 4.962947 0.000000 5.954672 7.450560 4.560779 6.748442 6.262610 7.459758 6.309552 6.567517 5.488758 7.958319 8.751521 6.571344 6.498226 6.110787 6.503932 4.981963 7.176943 5.151307 7.278720 6.371599 3.383216 3.877308 2.146004 3.399393 1.084375 2.155755 5.835296 7.190716 5.746003 7.256518 4.503652 6.156565 5.516028 8.716853 7.276770 8.553644 8.722201 9.381516 9.372379 7.570804 4.263101 8.089730 8.253461 6.769975 4.960477 2.490042 4.298089 0.000000 6.699364 7.670555 5.249506 8.431135 5.551698 6.874437 6.167561 5.797467 4.386293 7.237792 8.177454 6.837613 7.567916 7.223423 7.948326 5.968575 8.383094 6.105580 8.464638 7.434881 3.858247 3.401177 3.401811 2.153169 2.154392 1.084163 5.841123 6.069669 5.062311 6.730697 3.419709 4.650622 4.541180 8.186719 6.586894 7.535769 8.253088 8.983087 8.530376 8.528228 5.089119 9.343271 9.477493 7.768926 4.308665 4.307032 2.483462 2.484028 0.000000 C22H23NO3 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 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6033,-1.7501,1.0508;-1.3774,-2.0499,-1.0492;2.8849,1.3174,-1.0434;1.4276,-3.4393,3.0581;-2.7269,.7836,-.3949;-3.8157,-.2439,-.2253;-2.4582,-.4885,.4543;-2.0271,.9513,-1.7324;-2.7643,2.0898,.3818;-4.9748,.0275,.7233;-4.2598,-1.0983,-1.4015;-1.4848,-1.4959,.023;.4779,-2.6461,.7476;1.5812,-1.9989,-.0847;.995,-3.0826,2.0518;1.6939,-.6101,-.1343;2.4731,-2.8162,-.7762;2.7173,-.0429,-.8919;3.4957,-2.2305,-1.5224;3.624,-.8473,-1.5841;2.1753,2.2058,-.2387;1.2734,3.0639,-.8573;2.4256,2.2786,1.1295;.6051,4.016,-.0872;1.745,3.227,1.8907;.8357,4.0971,1.2858;-2.4299,-.3114,1.5224;-2.6093,1.6295,-2.3653;-1.0408,1.4004,-1.5828;-1.8874,.0192,-2.275;-1.751,2.4865,.4926;-3.3552,2.8339,-.164;-3.1904,1.9861,1.3795;-5.4501,-.9165,1.0083;-4.6727,.5338,1.6399;-5.7312,.6456,.2277;-3.466,-1.3243,-2.1077;-4.6642,-2.05,-1.0421;-5.0611,-.5795,-1.9387;.0956,-3.5287,.2263;.9888,.0148,.3956;2.3703,-3.8947,-.7361;4.1943,-2.8567,-2.0656;4.4084,-.3783,-2.1662;1.1065,2.9802,-1.9245;3.1377,1.599,1.5827;-.1006,4.6882,-.5623;1.932,3.2895,2.957;.3106,4.8344,1.8825; 0.2233869 0.1845850 0.1286055 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= 710 RedAO= T EigKep= 1.09D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.52D-07 NBFU= 709 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.95528301396 -1132.95528301379 0.000000000175 -1132.95528301386 -0.000000000078 -1132.95528301 3 1.128027258431e+03 -7.277434913268e+03 2.695997144620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414480134 LenY= 1413937702 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15135 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= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.73D-14 1.00D-09 XBig12= 2.75D+02 6.43D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.73D-14 1.00D-09 XBig12= 6.05D+01 1.01D+00. 147 vectors produced by pass 2 Test12= 5.73D-14 1.00D-09 XBig12= 8.22D-01 8.66D-02. 147 vectors produced by pass 3 Test12= 5.73D-14 1.00D-09 XBig12= 3.52D-03 5.23D-03. 147 vectors produced by pass 4 Test12= 5.73D-14 1.00D-09 XBig12= 8.44D-06 2.29D-04. 125 vectors produced by pass 5 Test12= 5.73D-14 1.00D-09 XBig12= 1.55D-08 9.57D-06. 42 vectors produced by pass 6 Test12= 5.73D-14 1.00D-09 XBig12= 2.28D-11 2.87D-07. 3 vectors produced by pass 7 Test12= 5.73D-14 1.00D-09 XBig12= 3.16D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 905 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.011 -44.790 393.730 -14.110 4.733 346.579 376.273 -46.585 423.387 -13.076 1.723 406.215 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT128439S 2024-09-21T16:00:34.000 -19.18577 -19.17189 -19.12571 -14.33366 -10.31714 -10.28844 -10.24962 -10.24134 -10.23318 -10.20579 -10.19802 -10.19566 -10.18656 -10.18488 -10.18401 -10.18225 -10.18175 -10.18125 -10.18028 -10.18012 -10.17990 -10.17757 -10.15693 -10.15626 -10.15437 -10.15359 -1.12500 -1.08916 -1.03996 -0.93389 -0.88612 -0.87856 -0.86307 -0.81369 -0.77126 -0.75870 -0.75532 -0.75375 -0.73628 -0.71554 -0.70001 -0.67251 -0.65678 -0.64211 -0.62472 -0.61714 -0.59467 -0.57233 -0.56054 -0.53732 -0.51896 -0.51613 -0.51164 -0.49608 -0.48824 -0.48465 -0.48032 -0.47363 -0.46914 -0.45380 -0.44930 -0.44517 -0.43711 -0.43168 -0.41815 -0.41715 -0.41072 -0.40758 -0.39763 -0.39351 -0.39195 -0.38957 -0.38284 -0.38045 -0.37799 -0.37479 -0.37226 -0.36913 -0.36774 -0.36641 -0.35989 -0.35779 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24.18415 24.19389 24.35527 35.88086 49.93452 49.98433 50.03621 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 48 49 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 H H H H H 0.132136 -0.227376 0.003278 -0.339937 0.316463 0.600060 0.011376 -0.788844 -0.477053 -0.529136 -0.662693 -0.821931 0.966902 0.796968 -0.530389 1.001868 -0.138595 -1.580169 -0.309978 -0.561132 -0.297452 -0.001736 -0.070468 -0.063502 -0.114811 -0.202233 0.192489 0.164579 0.170351 0.157324 0.187489 0.160830 0.148924 0.158210 0.147034 0.160941 0.152974 0.158721 0.157452 0.250636 0.202788 0.156026 0.167860 0.163577 0.169622 0.170043 0.167063 0.163839 0.159615 -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 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 0.132136 -0.227376 0.003278 -0.339937 0.316463 0.600060 0.203865 -0.296590 0.020190 -0.062951 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.1894 13.1041 30.1664 38.2241 53.3047 57.5080 60.1506 85.6931 96.2334 135.9334 145.8347 164.6021 166.4475 180.0048 191.2126 201.1605 208.6505 228.1006 240.5315 268.2954 272.2856 289.4884 324.4756 336.2078 361.6566 378.8202 390.9154 400.1098 412.5767 423.4370 425.6156 450.8261 456.1281 465.2620 495.1998 508.7871 570.3350 581.3983 612.1895 624.0782 631.2831 644.5195 666.7051 669.7450 704.9201 706.0938 745.0392 764.1940 788.0441 798.3422 806.2202 846.3451 847.2771 854.9889 891.9720 907.2771 930.7771 936.7043 959.4044 968.0727 971.4191 981.1098 982.0409 990.4569 992.8894 1007.8645 1011.0531 1012.7189 1016.3788 1022.2045 1032.4498 1039.8976 1048.7972 1063.0099 1092.9769 1109.7548 1128.9525 1138.0065 1151.8944 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 0 326.24029999999976 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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 Fenpropathrin CONF103 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 48 49 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 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 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 736 A 710 A 710 1120 736 93 93 2320.5085994636 49 49 49 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 -0.0560218762 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.258119 0.000000 5.095331 5.431930 0.000000 3.317748 5.164150 6.447740 0.000000 3.608269 3.205968 5.674273 6.856902 0.000000 3.770452 3.144121 6.928523 6.962992 1.506699 0.000000 2.321185 2.422095 5.835483 5.530485 1.553027 1.537695 0.000000 4.131664 3.145798 4.973531 7.359448 1.518754 2.626581 2.653419 0.000000 4.456710 4.594391 5.877143 7.436831 1.520114 2.630653 2.597466 2.511847 0.000000 4.730468 4.516481 8.158445 7.645991 2.622112 1.522206 2.583048 3.946266 3.042447 0.000000 4.450763 3.055834 7.550558 7.597104 2.627746 1.520160 2.657479 3.048860 3.947306 2.508705 0.000000 1.377718 1.211668 5.305303 4.633708 2.629360 2.657391 1.465646 3.060066 3.823971 3.871804 3.144530 0.000000 1.436543 2.650639 4.971022 2.621010 4.831050 5.015108 3.655328 5.036501 5.751025 6.072914 5.427733 2.387526 0.000000 2.474515 3.112271 3.690071 3.460604 5.137954 5.676792 4.346076 4.943508 5.984855 6.909456 6.055000 3.108911 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8.253088 8.983087 8.530376 8.528228 5.089119 9.343271 9.477493 7.768926 4.308665 4.307032 2.483462 2.484028 0.000000 C22H23NO3 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 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6033,-1.7501,1.0508;-1.3774,-2.0499,-1.0492;2.8849,1.3174,-1.0434;1.4276,-3.4393,3.0581;-2.7269,.7836,-.3949;-3.8157,-.2439,-.2253;-2.4582,-.4885,.4543;-2.0271,.9513,-1.7324;-2.7643,2.0898,.3818;-4.9748,.0275,.7233;-4.2598,-1.0983,-1.4015;-1.4848,-1.4959,.023;.4779,-2.6461,.7476;1.5812,-1.9989,-.0847;.995,-3.0826,2.0518;1.6939,-.6101,-.1343;2.4731,-2.8162,-.7762;2.7173,-.0429,-.8919;3.4957,-2.2305,-1.5224;3.624,-.8473,-1.5841;2.1753,2.2058,-.2387;1.2734,3.0639,-.8573;2.4256,2.2786,1.1295;.6051,4.016,-.0872;1.745,3.227,1.8907;.8357,4.0971,1.2858;-2.4299,-.3114,1.5224;-2.6093,1.6295,-2.3653;-1.0408,1.4004,-1.5828;-1.8874,.0192,-2.275;-1.751,2.4865,.4926;-3.3552,2.8339,-.164;-3.1904,1.9861,1.3795;-5.4501,-.9165,1.0083;-4.6727,.5338,1.6399;-5.7312,.6456,.2277;-3.466,-1.3243,-2.1077;-4.6642,-2.05,-1.0421;-5.0611,-.5795,-1.9387;.0956,-3.5287,.2263;.9888,.0148,.3956;2.3703,-3.8947,-.7361;4.1943,-2.8567,-2.0656;4.4084,-.3783,-2.1662;1.1065,2.9802,-1.9245;3.1377,1.599,1.5827;-.1006,4.6882,-.5623;1.932,3.2895,2.957;.3106,4.8344,1.8825; 0.2233869 0.1845850 0.1286055 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= 710 RedAO= T EigKep= 1.09D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.52D-07 NBFU= 709 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.95528301373 -1132.95528301383 -0.000000000100 -1132.95528301 2 1.128027258351e+03 -7.277434911263e+03 2.695997142695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414480134 LenY= 1413937702 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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0.02998 0.03451 0.03624 0.03894 0.04371 0.04645 0.04822 0.05139 0.05393 0.06089 0.06190 0.06431 0.07044 0.07308 0.07566 0.07823 0.08346 0.08821 0.09039 0.09270 0.09399 0.09563 0.10219 0.10607 0.10655 0.10893 0.11092 0.11466 0.12135 0.12307 0.12573 0.12856 0.12906 0.13179 0.13370 0.13756 0.14161 0.14208 0.14562 0.14745 0.15046 0.15438 0.15579 0.15665 0.16006 0.16083 0.16351 0.16645 0.16854 0.17005 0.17309 0.17668 0.18013 0.18203 0.18664 0.18998 0.19254 0.19562 0.19817 0.19926 0.20062 0.20154 0.20442 0.20666 0.20845 0.21002 0.21069 0.21550 0.21728 0.21799 0.22115 0.22187 0.22419 0.22619 0.23091 0.23237 0.23360 0.23566 0.23863 0.24090 0.24208 0.24354 0.24405 0.24749 0.25220 0.25379 0.25496 0.25550 0.25898 0.26221 0.26282 0.26405 0.26889 0.27049 0.27245 0.27416 0.27593 0.27817 0.28543 0.28692 0.28996 0.29353 0.29458 0.29516 0.29890 0.30229 0.30774 0.30907 0.31401 0.31696 0.31841 0.31976 0.32300 0.32900 0.33195 0.33787 0.34074 0.34466 0.34860 0.35030 0.35414 0.35632 0.36029 0.36478 0.36849 0.37322 0.37618 0.37835 0.38562 0.38741 0.39270 0.39628 0.40268 0.40519 0.40851 0.41116 0.41958 0.42026 0.42626 0.44367 0.44715 0.45119 0.45728 0.46520 0.47961 0.48413 0.49337 0.49963 0.50639 0.51511 0.52294 0.52634 0.53303 0.53476 0.54072 0.54884 0.55237 0.55411 0.56313 0.56598 0.57136 0.57301 0.57673 0.58410 0.58740 0.58967 0.59486 0.59647 0.60066 0.60464 0.61093 0.61810 0.62006 0.62918 0.63524 0.63749 0.63950 0.64895 0.65138 0.65367 0.65617 0.66155 0.66435 0.66987 0.67459 0.67968 0.68313 0.68472 0.68758 0.69141 0.69504 0.69937 0.70044 0.70297 0.70685 0.70910 0.71345 0.71891 0.72237 0.72804 0.73096 0.73670 0.74073 0.74394 0.74698 0.75106 0.75372 0.75826 0.76217 0.76969 0.77202 0.77919 0.78236 0.78543 0.78981 0.79411 0.79683 0.79973 0.80790 0.81178 0.81568 0.81959 0.83013 0.83258 0.83695 0.84569 0.84891 0.85642 0.86041 0.86418 0.86814 0.87752 0.88202 0.89011 0.89587 0.90827 0.91091 0.91300 0.92873 0.94024 0.94677 0.94934 0.95486 0.96645 0.96819 0.97746 0.98255 0.99213 0.99641 1.00794 1.01489 1.01970 1.02629 1.03653 1.03911 1.04410 1.05470 1.05927 1.06543 1.07369 1.07745 1.08519 1.08993 1.09995 1.10718 1.11572 1.12583 1.13024 1.13752 1.14425 1.15149 1.16544 1.16850 1.17924 1.18528 1.19113 1.19829 1.21788 1.24926 1.27238 1.29079 1.29916 1.30380 1.30892 1.31796 1.32775 1.33462 1.33928 1.35407 1.36038 1.37355 1.38919 1.39687 1.40996 1.41399 1.42934 1.44808 1.45212 1.46223 1.47045 1.48171 1.48264 1.48807 1.49310 1.50061 1.50266 1.50797 1.51453 1.51998 1.52770 1.53289 1.53855 1.54427 1.54992 1.55174 1.56066 1.56721 1.57457 1.57691 1.57925 1.58480 1.58592 1.60099 1.60966 1.61077 1.62161 1.62628 1.62917 1.63615 1.64965 1.65299 1.65775 1.66459 1.67320 1.67431 1.67641 1.68373 1.68777 1.69331 1.70078 1.70555 1.71485 1.72381 1.73187 1.73550 1.74194 1.74372 1.74698 1.75736 1.76572 1.76811 1.76931 1.78108 1.78702 1.78948 1.79834 1.80673 1.81127 1.82292 1.83697 1.84139 1.85010 1.85764 1.87077 1.88218 1.89711 1.90787 1.91705 1.92295 1.92687 1.93138 1.93427 1.93621 1.93734 1.95145 1.95801 1.96023 1.96758 1.97128 1.97788 1.98315 1.98774 2.00147 2.00861 2.01231 2.02259 2.02439 2.03409 2.03785 2.04364 2.05860 2.07418 2.07767 2.08148 2.09003 2.09222 2.10081 2.11622 2.11952 2.12319 2.13442 2.15179 2.16945 2.17539 2.18585 2.20254 2.20916 2.21424 2.22838 2.23415 2.24341 2.27585 2.27980 2.29155 2.32706 2.33717 2.35080 2.36291 2.40142 2.41119 2.41884 2.42129 2.42600 2.43409 2.44200 2.45855 2.46541 2.48326 2.48985 2.49331 2.50315 2.51092 2.51493 2.53108 2.53394 2.55249 2.56204 2.56806 2.59410 2.59951 2.61118 2.62340 2.62524 2.63291 2.63763 2.64273 2.64560 2.65731 2.66766 2.67416 2.68664 2.69124 2.70159 2.71227 2.71554 2.72272 2.73207 2.73591 2.73996 2.74932 2.75266 2.75945 2.76213 2.76653 2.77546 2.77908 2.78239 2.79526 2.79577 2.81053 2.81357 2.81545 2.82300 2.82921 2.84038 2.84490 2.85027 2.86544 2.87243 2.87974 2.88417 2.89159 2.89947 2.90611 2.91743 2.92098 2.93473 2.93758 2.95153 2.95796 2.96707 2.96960 2.99227 3.00401 3.00707 3.05041 3.06143 3.06700 3.08728 3.09255 3.10471 3.11011 3.11498 3.13069 3.13266 3.14102 3.15470 3.16546 3.17160 3.18378 3.19413 3.20942 3.22561 3.23277 3.24974 3.31734 3.32270 3.33940 3.35928 3.36986 3.37681 3.38493 3.40909 3.42925 3.45831 3.51622 3.52288 3.54449 3.55586 3.60338 3.62282 3.62442 3.65939 3.67173 3.68380 3.71144 3.72236 3.73161 3.79174 3.80425 3.81806 3.83542 3.85615 3.85980 3.87549 3.89514 3.90429 3.97703 3.98946 4.01373 4.02722 4.03328 4.03715 4.08097 4.10250 4.14936 4.15217 4.17753 4.18483 4.19250 4.26539 4.27483 4.32915 4.34610 4.58503 4.59541 4.62568 4.83790 4.85737 5.12876 5.14466 5.16106 5.31137 5.42541 5.44435 5.66570 5.89106 5.90515 23.61944 23.63281 23.76204 23.79429 23.82092 23.86879 23.94096 23.95143 23.95652 23.96639 23.98203 23.98847 24.00406 24.00717 24.02314 24.07427 24.07565 24.09071 24.09839 24.18415 24.19389 24.35527 35.88086 49.93452 49.98433 50.03621 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 48 49 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 H H H H H 0.132136 -0.227376 0.003278 -0.339937 0.316463 0.600060 0.011376 -0.788844 -0.477053 -0.529136 -0.662693 -0.821931 0.966902 0.796968 -0.530389 1.001868 -0.138595 -1.580169 -0.309978 -0.561132 -0.297452 -0.001736 -0.070468 -0.063502 -0.114811 -0.202233 0.192489 0.164579 0.170351 0.157324 0.187489 0.160830 0.148924 0.158210 0.147034 0.160941 0.152974 0.158721 0.157452 0.250636 0.202788 0.156026 0.167860 0.163577 0.169622 0.170043 0.167063 0.163839 0.159615 -0.00000 -3.2496 3.9438 -1.8812 5.4454 -146.3271 -153.3187 -167.8668 -6.7372 -9.5115 15.6459 9.5105 2.5188 -12.0293 -6.7372 -9.5115 15.6459 -45.8015 20.6707 -50.9797 -30.3448 -15.9980 -21.6917 -16.2291 79.8254 -45.8353 51.7181 -6034.7100 -4720.0703 -1818.7594 -77.3834 -112.6666 -90.5805 242.3143 -99.6375 244.0724 -1902.1711 -1289.3305 -1241.2155 102.9259 -129.3035 87.1522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Fenpropathrin CONF103 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.955283 RMSD=4.029e-10 Dipole=1.7137719,-1.0580265,-0.7303553 Quadrupole=10.0171517,-1.3696448,-8.6475069,-1.9797728,10.3355149,-8.8267454 PG=C01[X(C22H23N1O3)] 0 0.0626410836 2.1324698921 0.8656355919 0 0.6542349126 2.5959502551 -1.263755332 0 -2.2228129574 -2.0058193669 -1.0353279849 0 -2.3840190992 3.1147075214 2.8797152309 0 2.8908831766 0.4079470874 -0.5649848759 0 3.5723141455 1.7474259704 -0.4573329727 0 2.2236911869 1.5466642251 0.2535940799 0 2.2656891192 -0.0354434361 -1.8761485856 0 3.3796820845 -0.7793818505 0.2486929954 0 4.7712151626 1.9175241802 0.4650625581 0 3.6822417585 2.6565317714 -1.670728609 0 0.9605281347 2.1510452786 -0.1791428756 0 -1.2622837774 2.6006958814 0.5673152065 0 -2.0970247484 1.5893212855 -0.2132787945 0 -1.8738191877 2.8866512148 1.8722955983 0 -1.7358741349 0.2426977635 -0.2184703997 0 -3.2239651469 2.0324502583 -0.9027072365 0 -2.5210433386 -0.6636850932 -0.9290899741 0 -4.0018689134 1.1093572431 -1.6014396378 0 -3.6574939222 -0.2376828281 -1.6183731519 0 -1.2416059922 -2.5729278876 -0.2253892302 0 -0.113990645 -3.1003732887 -0.8439875557 0 -1.429184165 -2.6740706351 1.1510140516 0 0.8492386261 -3.7426508217 -0.065602214 0 -0.4558221904 -3.3090283465 1.9200894495 0 0.683074551 -3.8447787215 1.3152459938 0 2.2751027827 1.4106609852 1.3267971331 0 3.0314646345 -0.5017284427 -2.5052456348 0 1.4912270026 -0.784116857 -1.6849736813 0 1.8106904556 0.7742741771 -2.4419337257 0 2.5615044067 -1.4892361517 0.400444727 0 4.1773383619 -1.3013617469 -0.2916287581 0 3.7629865562 -0.5009826939 1.230247034 0 4.9052742174 2.976381441 0.7081288158 0 4.6732463862 1.3739620553 1.404612062 0 5.6830715443 1.5715871739 -0.0335933816 0 2.8466775334 2.5756379814 -2.3601035213 0 3.7483183231 3.7015248732 -1.3514392479 0 4.6021670983 2.4175860516 -2.2151342033 0 -1.2088866597 3.5402066998 0.0092793818 0 -0.8523358411 -0.0882793459 0.3092263328 0 -3.4900356499 3.083459678 -0.897584252 0 -4.8798676945 1.4432648999 -2.1426285425 0 -4.2477708166 -0.9647389971 -2.1635151937 0 -0.0034086642 -3.0057028546 -1.9175928735 0 -2.3208571582 -2.2569813544 1.6041962021 0 1.7319002206 -4.1557358447 -0.5407359332 0 -0.5925050234 -3.3906115168 2.9927171611 0 1.4361087252 -4.3395618244 1.9181868328 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0626,2.1325,.8656;.6542,2.596,-1.2638;-2.2228,-2.0058,-1.0353;-2.384,3.1147,2.8797;2.8909,.4079,-.565;3.5723,1.7474,-.4573;2.2237,1.5467,.2536;2.2657,-.0354,-1.8761;3.3797,-.7794,.2487;4.7712,1.9175,.4651;3.6822,2.6565,-1.6707;.9605,2.151,-.1791;-1.2623,2.6007,.5673;-2.097,1.5893,-.2133;-1.8738,2.8867,1.8723;-1.7359,.2427,-.2185;-3.224,2.0324,-.9027;-2.521,-.6637,-.9291;-4.0019,1.1094,-1.6014;-3.6575,-.2377,-1.6184;-1.2416,-2.5729,-.2254;-.114,-3.1004,-.844;-1.4292,-2.6741,1.151;.8492,-3.7427,-.0656;-.4558,-3.309,1.9201;.6831,-3.8448,1.3152;2.2751,1.4107,1.3268;3.0315,-.5017,-2.5052;1.4912,-.7841,-1.685;1.8107,.7743,-2.4419;2.5615,-1.4892,.4004;4.1773,-1.3014,-.2916;3.763,-.501,1.2302;4.9053,2.9764,.7081;4.6732,1.374,1.4046;5.6831,1.5716,-.0336;2.8467,2.5756,-2.3601;3.7483,3.7015,-1.3514;4.6022,2.4176,-2.2151;-1.2089,3.5402,.0093;-.8523,-.0883,.3092;-3.49,3.0835,-.8976;-4.8799,1.4433,-2.1426;-4.2478,-.9647,-2.1635;-.0034,-3.0057,-1.9176;-2.3209,-2.257,1.6042;1.7319,-4.1557,-.5407;-.5925,-3.3906,2.9927;1.4361,-4.3396,1.9182; 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 Fenpropathrin CONF103 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 48 49 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 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 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 736 A 710 A 710 1120 736 93 93 2320.5085994636 49 49 49 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 -0.0560218762 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.258119 0.000000 5.095331 5.431930 0.000000 3.317748 5.164150 6.447740 0.000000 3.608269 3.205968 5.674273 6.856902 0.000000 3.770452 3.144121 6.928523 6.962992 1.506699 0.000000 2.321185 2.422095 5.835483 5.530485 1.553027 1.537695 0.000000 4.131664 3.145798 4.973531 7.359448 1.518754 2.626581 2.653419 0.000000 4.456710 4.594391 5.877143 7.436831 1.520114 2.630653 2.597466 2.511847 0.000000 4.730468 4.516481 8.158445 7.645991 2.622112 1.522206 2.583048 3.946266 3.042447 0.000000 4.450763 3.055834 7.550558 7.597104 2.627746 1.520160 2.657479 3.048860 3.947306 2.508705 0.000000 1.377718 1.211668 5.305303 4.633708 2.629360 2.657391 1.465646 3.060066 3.823971 3.871804 3.144530 0.000000 1.436543 2.650639 4.971022 2.621010 4.831050 5.015108 3.655328 5.036501 5.751025 6.072914 5.427733 2.387526 0.000000 2.474515 3.112271 3.690071 3.460604 5.137954 5.676792 4.346076 4.943508 5.984855 6.909456 6.055000 3.108911 1.526106 0.000000 2.309119 4.038611 5.701959 1.152045 5.898025 6.032029 4.604927 6.302777 6.608718 6.861195 6.593617 3.575338 1.469258 2.466274 0.000000 2.825098 3.513266 2.441351 4.274025 4.642657 5.522511 4.195394 4.340250 5.237538 6.753849 6.106687 3.303623 2.530198 1.394221 3.373547 0.000000 3.733473 3.935521 4.162633 4.022873 6.335964 6.816818 5.590168 5.946434 7.269132 8.112146 6.976749 4.248246 2.516359 1.393438 3.202061 2.426069 0.000000 4.208913 4.562852 1.378968 5.366752 5.529007 6.570009 5.366274 4.919798 6.018232 7.860238 7.074929 4.539435 3.805245 2.401711 4.568539 1.393916 2.786385 0.000000 4.863482 4.899315 3.631783 5.169102 7.005444 7.686635 6.510759 6.377172 7.840767 9.049341 7.838629 5.266254 3.799068 2.405366 4.444570 2.792568 1.394798 2.405946 0.000000 5.062344 5.171676 2.350438 5.752657 6.663911 7.586751 6.424679 5.932238 7.300768 8.945879 7.889926 5.394769 4.309369 2.783397 5.012756 2.425514 2.419427 1.395747 1.390467 0.000000 5.003215 5.602653 1.392975 6.579968 5.106702 6.472487 5.404512 4.633028 4.979745 7.536239 7.326700 5.212241 5.234042 4.249259 5.882770 2.858688 5.059448 2.403615 4.803310 3.637346 0.000000 5.507872 5.763200 2.383651 7.592511 4.627680 6.102418 5.316427 4.015224 4.334363 7.124475 6.945274 5.401297 5.984358 5.130639 6.805854 3.768010 6.001772 3.426163 5.780239 4.620723 1.390100 0.000000 5.040815 6.159940 2.420020 6.116377 5.577317 6.866688 5.653624 5.456936 5.246830 7.745852 7.905962 5.546331 5.309588 4.525905 5.624907 3.236832 5.439701 3.092028 5.339385 4.309392 1.392803 2.427241 0.000000 6.000249 6.453794 3.659843 8.133401 4.652436 6.140809 5.474291 4.362086 3.909334 6.906597 7.179963 5.895840 6.715442 6.093620 7.424159 4.752808 7.116427 4.645906 7.030933 5.916632 2.401128 1.395068 2.795215 0.000000 5.566918 6.799843 3.681725 6.775191 5.584974 6.888088 5.790920 5.703894 4.889148 7.533649 8.099719 6.018740 6.115981 5.589153 6.356056 4.338978 6.645464 4.402363 6.670663 5.674908 2.400496 2.792939 1.393586 2.415405 0.000000 6.026159 6.937944 4.165471 7.764604 5.147365 6.539304 5.706861 5.215429 4.219702 7.116168 7.757454 6.185474 6.774065 6.292439 7.222199 4.991098 7.397709 5.042100 7.416145 6.360644 2.774087 2.419037 2.420572 1.394555 1.396406 0.000000 2.372481 3.277665 6.122354 5.198341 2.227882 2.231432 1.083007 3.514281 2.679308 2.688880 3.537993 2.131697 3.808687 4.638885 4.437304 4.454203 5.966327 5.691657 6.932945 6.825450 5.535838 5.547027 5.517035 5.525259 5.485017 5.491296 0.000000 5.207279 4.097332 5.659539 8.450081 2.147530 3.089524 3.529817 1.095261 2.789718 4.207404 3.330846 4.091056 6.123883 5.993914 7.396336 5.339572 6.936901 5.774153 7.271880 6.752661 5.267518 4.405295 6.163172 4.606251 6.294894 5.593485 4.349008 0.000000 4.129521 3.507540 3.963419 7.145261 2.152772 3.499533 3.118828 1.094007 2.702841 4.762336 4.079070 3.341309 4.910355 4.546938 6.119823 3.690415 5.547795 4.084627 5.810880 5.178065 3.577514 2.940923 4.488157 3.433284 4.812760 4.361431 3.808185 1.767745 0.000000 3.979998 2.458454 5.096725 7.168903 2.196349 2.826479 2.834259 1.087557 3.480669 4.303761 2.764119 2.781815 4.672747 4.571810 6.053951 4.219536 5.412946 4.808362 5.882564 5.621686 5.043148 4.612019 5.941140 5.193645 6.390437 6.059997 3.850195 1.767054 1.761712 0.000000 4.424644 4.805828 5.021752 7.197311 2.154031 3.497642 3.058165 2.717333 1.093772 4.061159 4.767935 4.018793 5.601495 5.617479 6.402096 4.674410 6.897256 5.318034 7.337445 6.657173 4.003711 3.361941 4.229986 2.868263 3.837346 3.148641 3.057705 3.104685 2.447786 3.710299 0.000000 5.482809 5.342876 6.481611 8.521180 2.156717 3.112655 3.496464 2.787051 1.095749 3.359538 4.220422 4.720131 6.749321 6.908677 7.670628 6.111919 8.140455 6.758795 8.627085 8.017248 5.566527 4.685835 5.949676 4.133670 5.512586 4.610954 3.686851 2.617736 3.069877 3.812230 1.767818 0.000000 4.556377 5.047314 6.574736 7.319811 2.193074 2.817734 2.741558 3.479701 1.089898 2.729690 4.288598 4.107725 5.942494 6.386930 6.607713 5.734920 7.732094 6.646671 8.420488 7.952829 5.608724 5.107860 5.629141 4.547259 5.114621 4.546873 2.424356 3.806446 3.706692 4.350017 1.763172 1.768728 0.000000 4.918139 4.701531 8.869701 7.607149 3.503633 2.155323 3.072716 4.766234 4.079739 1.094638 2.693896 4.126676 6.180594 7.197577 6.878913 7.241303 8.340883 8.430941 9.389200 9.437363 8.333692 8.032997 8.499948 7.886411 8.349645 8.045110 3.122824 5.092562 5.614624 4.934432 5.052689 4.452920 3.697227 0.000000 4.703564 4.976534 8.058031 7.416948 2.826538 2.195078 2.712008 4.306524 2.765203 1.089867 3.476319 4.110525 6.118534 6.964232 6.735802 6.707532 8.253683 7.833006 9.184987 9.007612 7.295226 6.927735 7.327383 6.554715 6.964443 6.569986 2.399686 4.636879 4.932352 4.832160 3.696716 3.206324 2.091505 1.762576 0.000000 5.719479 5.277482 8.735234 8.714731 3.071278 2.160040 3.471370 4.201911 3.303384 1.095359 2.803683 4.760186 7.046852 7.782191 7.903696 7.539289 8.961197 8.550196 9.821908 9.645266 8.072481 7.489318 8.367382 7.183877 8.082283 7.493755 3.672984 4.175970 5.084089 4.629379 4.393314 3.253867 3.095087 1.768776 1.768400 0.000000 4.283999 2.451366 6.960209 7.423374 2.814834 2.198413 2.877206 2.718365 4.283231 3.481167 1.086255 2.914520 5.045193 5.479222 6.347678 5.570366 6.266718 6.430664 7.044724 7.125250 6.912221 6.578850 7.626951 7.012508 7.990986 7.707861 3.908594 3.086324 3.685241 2.079634 4.921905 4.591337 4.816205 3.716513 4.353557 3.803406 0.000000 4.578381 3.286843 8.266082 7.473459 3.493045 2.156132 3.089344 4.054435 4.772299 2.743840 1.094679 3.398535 5.477187 6.318611 6.531839 6.582057 7.183308 7.651035 8.176016 8.392536 8.095436 7.838415 8.585862 8.091588 8.804860 8.570509 3.819865 4.417294 5.032563 3.675918 5.605500 5.131874 4.932179 2.471073 3.724092 3.164905 1.760108 0.000000 5.493608 4.064862 8.218200 8.674691 3.112898 2.144662 3.536986 3.404614 4.217288 2.731683 1.095324 4.180651 6.493638 7.040783 7.672386 6.991965 7.944756 7.866910 8.724535 8.696469 7.938136 7.387155 8.580974 7.526850 8.687775 8.187801 4.355962 3.327712 4.495544 3.247192 5.125311 4.208435 4.592703 2.991587 3.767860 2.577438 1.768542 1.767350 0.000000 2.081310 2.446111 5.733904 3.130717 5.191237 5.127540 3.976995 5.330365 6.306435 6.213087 5.246565 2.582950 1.094046 2.155058 2.083291 3.347111 2.676862 4.502777 4.037845 4.787210 6.117725 6.784111 6.322130 7.568454 7.150547 7.734538 4.290571 6.375002 5.372232 4.772491 6.297948 7.248638 6.522384 6.179745 6.421764 7.167732 4.794994 5.143098 6.322708 0.000000 2.465462 3.456749 2.713484 4.383217 3.875845 4.851284 3.483974 3.807983 4.288504 5.972592 5.658322 2.922252 2.732262 2.153278 3.512382 1.081041 3.404541 2.156178 3.873569 3.406886 2.571152 3.308741 2.779870 4.048491 3.622889 4.181010 3.614297 4.814156 3.154887 3.924868 3.691247 5.208668 4.724384 6.534626 5.819801 6.751610 5.282469 6.187604 6.511786 3.658279 0.000000 4.078583 4.188881 5.246483 3.936018 6.927129 7.201083 6.027738 6.619178 7.964202 8.453666 7.226450 4.603593 2.709588 2.154345 3.212962 3.407082 1.084177 3.870534 2.157421 3.402582 6.123888 7.045590 6.449265 8.131253 7.616406 8.385222 6.401793 7.613679 6.355400 5.984568 7.695165 8.853387 8.365538 8.548158 8.652263 9.336923 6.523096 7.278857 8.225757 2.496930 4.298114 0.000000 5.826925 5.720786 4.492464 5.852087 7.996587 8.623927 7.497541 7.301820 8.881370 10.008415 8.660509 6.202133 4.665871 3.389386 5.219129 3.876653 2.150943 3.387620 1.084095 2.143508 5.748266 6.711535 6.301409 8.001901 7.659122 8.418232 7.951829 8.154978 6.764727 6.730580 8.392902 9.643244 9.479205 10.306613 10.190668 10.772195 7.812110 8.953843 9.532237 4.743835 4.957644 2.484352 0.000000 6.111310 6.125172 2.541084 6.749046 7.443114 8.451072 7.350468 6.585691 8.001946 9.826442 8.731640 6.385313 5.392856 3.866827 6.062724 3.398636 3.408953 2.143835 2.162931 1.083613 3.921687 4.836344 4.674650 6.172320 6.045692 6.686527 7.769986 7.301947 5.761746 6.309250 7.294876 8.637114 8.712343 10.370969 9.888660 10.468579 7.931211 9.293596 9.474396 5.852383 4.290875 4.308672 2.489672 0.000000 5.843932 5.677897 2.589192 8.132705 4.675412 6.124572 5.513445 3.738043 4.592886 7.260320 6.760611 5.526611 6.260291 5.329368 7.251312 4.054696 6.065061 3.577802 5.746421 4.593888 2.141023 1.083429 3.399877 2.167941 3.876144 3.409773 5.934808 3.978150 2.687655 4.225413 3.775149 4.798665 5.510740 8.171592 7.217313 7.539038 6.282529 7.706029 7.121230 6.929282 3.767063 7.090479 6.604832 4.715996 0.000000 5.049140 6.373952 2.653259 5.521411 6.242550 7.417186 6.078221 6.171259 6.042916 8.307925 8.420507 5.777412 5.078654 4.259972 5.169978 3.148446 5.049692 2.999368 4.943090 4.031019 2.147554 3.402231 1.083706 3.878782 2.164474 3.410014 5.886544 6.972501 5.245946 6.529117 5.086836 6.836220 6.343227 8.967051 7.882961 9.022370 8.110074 9.004136 9.185158 6.114542 2.921775 6.012171 5.854832 4.424764 4.281840 0.000000 6.656263 6.875273 4.528412 9.027714 4.708612 6.183963 5.778424 4.364065 3.839030 6.865388 7.175493 6.364059 7.472770 6.911843 8.271587 5.610306 7.936326 5.516590 7.856361 6.749667 3.383262 2.147805 3.879408 1.084197 3.399809 2.154391 5.896399 4.347406 3.568616 5.284483 2.946911 3.766918 4.540805 7.905508 6.558464 6.976473 7.061460 8.152284 7.365501 8.257014 4.893354 8.933191 8.810808 6.969386 2.495918 4.962947 0.000000 5.954672 7.450560 4.560779 6.748442 6.262610 7.459758 6.309552 6.567517 5.488758 7.958319 8.751521 6.571344 6.498226 6.110787 6.503932 4.981963 7.176943 5.151307 7.278720 6.371599 3.383216 3.877308 2.146004 3.399393 1.084375 2.155755 5.835296 7.190716 5.746003 7.256518 4.503652 6.156565 5.516028 8.716853 7.276770 8.553644 8.722201 9.381516 9.372379 7.570804 4.263101 8.089730 8.253461 6.769975 4.960477 2.490042 4.298089 0.000000 6.699364 7.670555 5.249506 8.431135 5.551698 6.874437 6.167561 5.797467 4.386293 7.237792 8.177454 6.837613 7.567916 7.223423 7.948326 5.968575 8.383094 6.105580 8.464638 7.434881 3.858247 3.401177 3.401811 2.153169 2.154392 1.084163 5.841123 6.069669 5.062311 6.730697 3.419709 4.650622 4.541180 8.186719 6.586894 7.535769 8.253088 8.983087 8.530376 8.528228 5.089119 9.343271 9.477493 7.768926 4.308665 4.307032 2.483462 2.484028 0.000000 C22H23NO3 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 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6033,-1.7501,1.0508;-1.3774,-2.0499,-1.0492;2.8849,1.3174,-1.0434;1.4276,-3.4393,3.0581;-2.7269,.7836,-.3949;-3.8157,-.2439,-.2253;-2.4582,-.4885,.4543;-2.0271,.9513,-1.7324;-2.7643,2.0898,.3818;-4.9748,.0275,.7233;-4.2598,-1.0983,-1.4015;-1.4848,-1.4959,.023;.4779,-2.6461,.7476;1.5812,-1.9989,-.0847;.995,-3.0826,2.0518;1.6939,-.6101,-.1343;2.4731,-2.8162,-.7762;2.7173,-.0429,-.8919;3.4957,-2.2305,-1.5224;3.624,-.8473,-1.5841;2.1753,2.2058,-.2387;1.2734,3.0639,-.8573;2.4256,2.2786,1.1295;.6051,4.016,-.0872;1.745,3.227,1.8907;.8357,4.0971,1.2858;-2.4299,-.3114,1.5224;-2.6093,1.6295,-2.3653;-1.0408,1.4004,-1.5828;-1.8874,.0192,-2.275;-1.751,2.4865,.4926;-3.3552,2.8339,-.164;-3.1904,1.9861,1.3795;-5.4501,-.9165,1.0083;-4.6727,.5338,1.6399;-5.7312,.6456,.2277;-3.466,-1.3243,-2.1077;-4.6642,-2.05,-1.0421;-5.0611,-.5795,-1.9387;.0956,-3.5287,.2263;.9888,.0148,.3956;2.3703,-3.8947,-.7361;4.1943,-2.8567,-2.0656;4.4084,-.3783,-2.1662;1.1065,2.9802,-1.9245;3.1377,1.599,1.5827;-.1006,4.6882,-.5623;1.932,3.2895,2.957;.3106,4.8344,1.8825; 0.2233869 0.1845850 0.1286055 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= 710 RedAO= T EigKep= 1.09D-06 NBF= 710 NBsUse= 709 1.00D-06 EigRej= 5.52D-07 NBFU= 709 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= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.95528301373 -1132.95528301 1 1.128027258315e+03 -7.277434911365e+03 2.695997142833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414480134 LenY= 1413937702 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 4.6698 265.50 0.0562 0.000 91 95 -0.11358 93 94 0.67015 -1132.78366967 2 Singlet-A 5.0446 245.77 0.1049 0.000 92 94 0.14745 93 95 0.53506 93 96 -0.34879 93 98 -0.10116 3 Singlet-A 5.1262 241.86 0.0820 0.000 90 95 0.12614 91 98 -0.11645 92 94 -0.12840 93 95 0.39733 93 96 0.47445 93 97 -0.18674 4 Singlet-A 5.2873 234.49 0.0023 0.000 93 95 0.13411 93 96 0.15226 93 97 0.66141 5 Singlet-A 5.3565 231.46 0.0328 0.000 90 95 -0.10385 92 94 0.57656 92 96 -0.13809 93 96 0.29880 6 Singlet-A 5.4689 226.71 0.0146 0.000 90 94 -0.24034 91 94 0.11050 92 94 0.10050 92 95 0.11554 92 96 0.10072 93 98 0.58807 7 Singlet-A 5.5644 222.82 0.0313 0.000 91 94 -0.35611 91 95 0.29306 92 94 0.17653 92 95 -0.12893 92 96 0.36604 92 97 -0.12713 93 96 -0.10897 93 98 -0.11233 8 Singlet-A 5.6359 219.99 0.0653 0.000 90 94 -0.14187 91 94 0.42548 91 95 0.15362 92 95 -0.10344 92 96 0.13031 93 98 -0.19071 93 99 -0.37642 93 100 -0.14023 9 Singlet-A 5.6527 219.34 0.0197 0.000 90 94 0.42916 91 94 0.33541 92 94 0.19038 92 95 0.12162 92 96 0.16682 92 97 -0.13108 93 99 0.21594 10 Singlet-A 5.7157 216.92 0.0284 0.000 87 95 -0.12811 87 97 -0.26889 90 94 -0.19727 90 95 0.20534 90 97 0.17419 91 94 0.12466 92 95 -0.16607 93 99 0.39069 PT47296S 2024-09-21T17:42:39.000 -19.18577 -19.17189 -19.12571 -14.33366 -10.31714 -10.28844 -10.24962 -10.24134 -10.23318 -10.20579 -10.19802 -10.19566 -10.18656 -10.18488 -10.18401 -10.18225 -10.18175 -10.18125 -10.18028 -10.18012 -10.17990 -10.17757 -10.15693 -10.15626 -10.15437 -10.15359 -1.12500 -1.08916 -1.03996 -0.93389 -0.88612 -0.87856 -0.86307 -0.81369 -0.77126 -0.75870 -0.75532 -0.75375 -0.73628 -0.71554 -0.70001 -0.67251 -0.65678 -0.64211 -0.62472 -0.61714 -0.59467 -0.57233 -0.56054 -0.53732 -0.51896 -0.51613 -0.51164 -0.49608 -0.48824 -0.48465 -0.48032 -0.47363 -0.46914 -0.45380 -0.44930 -0.44517 -0.43711 -0.43168 -0.41815 -0.41715 -0.41072 -0.40758 -0.39763 -0.39351 -0.39195 -0.38957 -0.38284 -0.38045 -0.37799 -0.37479 -0.37226 -0.36913 -0.36774 -0.36641 -0.35989 -0.35779 -0.34998 -0.33798 -0.32866 -0.32546 -0.29612 -0.28032 -0.27663 -0.26754 -0.26396 -0.26038 -0.23640 -0.03832 -0.02525 -0.02098 -0.01879 -0.01219 -0.00320 0.00332 0.01093 0.01441 0.01810 0.02069 0.02718 0.02998 0.03451 0.03624 0.03894 0.04371 0.04645 0.04822 0.05139 0.05393 0.06089 0.06190 0.06431 0.07044 0.07308 0.07566 0.07823 0.08346 0.08821 0.09039 0.09270 0.09399 0.09563 0.10219 0.10607 0.10655 0.10893 0.11092 0.11466 0.12135 0.12307 0.12573 0.12856 0.12906 0.13179 0.13370 0.13756 0.14161 0.14208 0.14562 0.14745 0.15046 0.15438 0.15579 0.15665 0.16006 0.16083 0.16351 0.16645 0.16854 0.17005 0.17309 0.17668 0.18013 0.18203 0.18664 0.18998 0.19254 0.19562 0.19817 0.19926 0.20062 0.20154 0.20442 0.20666 0.20845 0.21002 0.21069 0.21550 0.21728 0.21799 0.22115 0.22187 0.22419 0.22619 0.23091 0.23237 0.23360 0.23566 0.23863 0.24090 0.24208 0.24354 0.24405 0.24749 0.25220 0.25379 0.25496 0.25550 0.25898 0.26221 0.26282 0.26405 0.26889 0.27049 0.27245 0.27416 0.27593 0.27817 0.28543 0.28692 0.28996 0.29353 0.29458 0.29516 0.29890 0.30229 0.30774 0.30907 0.31401 0.31696 0.31841 0.31976 0.32300 0.32900 0.33195 0.33787 0.34074 0.34466 0.34860 0.35030 0.35414 0.35632 0.36029 0.36478 0.36849 0.37322 0.37618 0.37835 0.38562 0.38741 0.39270 0.39628 0.40268 0.40519 0.40851 0.41116 0.41958 0.42026 0.42626 0.44367 0.44715 0.45119 0.45728 0.46520 0.47961 0.48413 0.49337 0.49963 0.50639 0.51511 0.52294 0.52634 0.53303 0.53476 0.54072 0.54884 0.55237 0.55411 0.56313 0.56598 0.57136 0.57301 0.57673 0.58410 0.58740 0.58967 0.59486 0.59647 0.60066 0.60464 0.61093 0.61810 0.62006 0.62918 0.63524 0.63749 0.63950 0.64895 0.65138 0.65367 0.65617 0.66155 0.66435 0.66987 0.67459 0.67968 0.68313 0.68472 0.68758 0.69141 0.69504 0.69937 0.70044 0.70297 0.70685 0.70910 0.71345 0.71891 0.72237 0.72804 0.73096 0.73670 0.74073 0.74394 0.74698 0.75106 0.75372 0.75826 0.76217 0.76969 0.77202 0.77919 0.78236 0.78543 0.78981 0.79411 0.79683 0.79973 0.80790 0.81178 0.81568 0.81959 0.83013 0.83258 0.83695 0.84569 0.84891 0.85642 0.86041 0.86418 0.86814 0.87752 0.88202 0.89011 0.89587 0.90827 0.91091 0.91300 0.92873 0.94024 0.94677 0.94934 0.95486 0.96645 0.96819 0.97746 0.98255 0.99213 0.99641 1.00794 1.01489 1.01970 1.02629 1.03653 1.03911 1.04410 1.05470 1.05927 1.06543 1.07369 1.07745 1.08519 1.08993 1.09995 1.10718 1.11572 1.12583 1.13024 1.13752 1.14425 1.15149 1.16544 1.16850 1.17924 1.18528 1.19113 1.19829 1.21788 1.24926 1.27238 1.29079 1.29916 1.30380 1.30892 1.31796 1.32775 1.33462 1.33928 1.35407 1.36038 1.37355 1.38919 1.39687 1.40996 1.41399 1.42934 1.44808 1.45212 1.46223 1.47045 1.48171 1.48264 1.48807 1.49310 1.50061 1.50266 1.50797 1.51453 1.51998 1.52770 1.53289 1.53855 1.54427 1.54992 1.55174 1.56066 1.56721 1.57457 1.57691 1.57925 1.58480 1.58592 1.60099 1.60966 1.61077 1.62161 1.62628 1.62917 1.63615 1.64965 1.65299 1.65775 1.66459 1.67320 1.67431 1.67641 1.68373 1.68777 1.69331 1.70078 1.70555 1.71485 1.72381 1.73187 1.73550 1.74194 1.74372 1.74698 1.75736 1.76572 1.76811 1.76931 1.78108 1.78702 1.78948 1.79834 1.80673 1.81127 1.82292 1.83697 1.84139 1.85010 1.85764 1.87077 1.88218 1.89711 1.90787 1.91705 1.92295 1.92687 1.93138 1.93427 1.93621 1.93734 1.95145 1.95801 1.96023 1.96758 1.97128 1.97788 1.98315 1.98774 2.00147 2.00861 2.01231 2.02259 2.02439 2.03409 2.03785 2.04364 2.05860 2.07418 2.07767 2.08148 2.09003 2.09222 2.10081 2.11622 2.11952 2.12319 2.13442 2.15179 2.16945 2.17539 2.18585 2.20254 2.20916 2.21424 2.22838 2.23415 2.24341 2.27585 2.27980 2.29155 2.32706 2.33717 2.35080 2.36291 2.40142 2.41119 2.41884 2.42129 2.42600 2.43409 2.44200 2.45855 2.46541 2.48326 2.48985 2.49331 2.50315 2.51092 2.51493 2.53108 2.53394 2.55249 2.56204 2.56806 2.59410 2.59951 2.61118 2.62340 2.62524 2.63291 2.63763 2.64273 2.64560 2.65731 2.66766 2.67416 2.68664 2.69124 2.70159 2.71227 2.71554 2.72272 2.73207 2.73591 2.73996 2.74932 2.75266 2.75945 2.76213 2.76653 2.77546 2.77908 2.78239 2.79526 2.79577 2.81053 2.81357 2.81545 2.82300 2.82921 2.84038 2.84490 2.85027 2.86544 2.87243 2.87974 2.88417 2.89159 2.89947 2.90611 2.91743 2.92098 2.93473 2.93758 2.95153 2.95796 2.96707 2.96960 2.99227 3.00401 3.00707 3.05041 3.06143 3.06700 3.08728 3.09255 3.10471 3.11011 3.11498 3.13069 3.13266 3.14102 3.15470 3.16546 3.17160 3.18378 3.19413 3.20942 3.22561 3.23277 3.24974 3.31734 3.32270 3.33940 3.35928 3.36986 3.37681 3.38493 3.40909 3.42925 3.45831 3.51622 3.52288 3.54449 3.55586 3.60338 3.62282 3.62442 3.65939 3.67173 3.68380 3.71144 3.72236 3.73161 3.79174 3.80425 3.81806 3.83542 3.85615 3.85980 3.87549 3.89514 3.90429 3.97703 3.98946 4.01373 4.02722 4.03328 4.03715 4.08097 4.10250 4.14936 4.15217 4.17753 4.18483 4.19250 4.26539 4.27483 4.32915 4.34610 4.58503 4.59541 4.62568 4.83790 4.85737 5.12876 5.14466 5.16106 5.31137 5.42541 5.44435 5.66570 5.89106 5.90515 23.61944 23.63281 23.76204 23.79429 23.82092 23.86879 23.94096 23.95143 23.95652 23.96639 23.98203 23.98847 24.00406 24.00717 24.02314 24.07427 24.07565 24.09071 24.09839 24.18415 24.19389 24.35527 35.88086 49.93452 49.98433 50.03621 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 48 49 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 H H H H H 0.132136 -0.227376 0.003278 -0.339936 0.316463 0.600060 0.011376 -0.788844 -0.477053 -0.529136 -0.662693 -0.821931 0.966902 0.796968 -0.530389 1.001868 -0.138595 -1.580169 -0.309978 -0.561132 -0.297452 -0.001736 -0.070468 -0.063502 -0.114811 -0.202233 0.192489 0.164579 0.170351 0.157324 0.187489 0.160830 0.148924 0.158210 0.147034 0.160941 0.152974 0.158721 0.157452 0.250636 0.202788 0.156026 0.167860 0.163577 0.169622 0.170043 0.167063 0.163839 0.159615 -0.00000 -3.2496 3.9438 -1.8812 5.4454 -146.3271 -153.3187 -167.8668 -6.7372 -9.5115 15.6459 9.5105 2.5188 -12.0293 -6.7372 -9.5115 15.6459 -45.8015 20.6707 -50.9797 -30.3448 -15.9980 -21.6917 -16.2291 79.8254 -45.8353 51.7181 -6034.7101 -4720.0703 -1818.7594 -77.3834 -112.6666 -90.5805 242.3143 -99.6375 244.0724 -1902.1711 -1289.3305 -1241.2155 102.9259 -129.3035 87.1522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Fenpropathrin CONF103 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.955283 RMSD=2.774e-09 PG=C01 [X(C22H23N1O3)] 0 0.0626410836 2.1324698921 0.8656355919 0 0.6542349126 2.5959502551 -1.263755332 0 -2.2228129574 -2.0058193669 -1.0353279849 0 -2.3840190992 3.1147075214 2.8797152309 0 2.8908831766 0.4079470874 -0.5649848759 0 3.5723141455 1.7474259704 -0.4573329727 0 2.2236911869 1.5466642251 0.2535940799 0 2.2656891192 -0.0354434361 -1.8761485856 0 3.3796820845 -0.7793818505 0.2486929954 0 4.7712151626 1.9175241802 0.4650625581 0 3.6822417585 2.6565317714 -1.670728609 0 0.9605281347 2.1510452786 -0.1791428756 0 -1.2622837774 2.6006958814 0.5673152065 0 -2.0970247484 1.5893212855 -0.2132787945 0 -1.8738191877 2.8866512148 1.8722955983 0 -1.7358741349 0.2426977635 -0.2184703997 0 -3.2239651469 2.0324502583 -0.9027072365 0 -2.5210433386 -0.6636850932 -0.9290899741 0 -4.0018689134 1.1093572431 -1.6014396378 0 -3.6574939222 -0.2376828281 -1.6183731519 0 -1.2416059922 -2.5729278876 -0.2253892302 0 -0.113990645 -3.1003732887 -0.8439875557 0 -1.429184165 -2.6740706351 1.1510140516 0 0.8492386261 -3.7426508217 -0.065602214 0 -0.4558221904 -3.3090283465 1.9200894495 0 0.683074551 -3.8447787215 1.3152459938 0 2.2751027827 1.4106609852 1.3267971331 0 3.0314646345 -0.5017284427 -2.5052456348 0 1.4912270026 -0.784116857 -1.6849736813 0 1.8106904556 0.7742741771 -2.4419337257 0 2.5615044067 -1.4892361517 0.400444727 0 4.1773383619 -1.3013617469 -0.2916287581 0 3.7629865562 -0.5009826939 1.230247034 0 4.9052742174 2.976381441 0.7081288158 0 4.6732463862 1.3739620553 1.404612062 0 5.6830715443 1.5715871739 -0.0335933816 0 2.8466775334 2.5756379814 -2.3601035213 0 3.7483183231 3.7015248732 -1.3514392479 0 4.6021670983 2.4175860516 -2.2151342033 0 -1.2088866597 3.5402066998 0.0092793818 0 -0.8523358411 -0.0882793459 0.3092263328 0 -3.4900356499 3.083459678 -0.897584252 0 -4.8798676945 1.4432648999 -2.1426285425 0 -4.2477708166 -0.9647389971 -2.1635151937 0 -0.0034086642 -3.0057028546 -1.9175928735 0 -2.3208571582 -2.2569813544 1.6041962021 0 1.7319002206 -4.1557358447 -0.5407359332 0 -0.5925050234 -3.3906115168 2.9927171611 0 1.4361087252 -4.3395618244 1.9181868328 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0626,2.1325,.8656;.6542,2.596,-1.2638;-2.2228,-2.0058,-1.0353;-2.384,3.1147,2.8797;2.8909,.4079,-.565;3.5723,1.7474,-.4573;2.2237,1.5467,.2536;2.2657,-.0354,-1.8761;3.3797,-.7794,.2487;4.7712,1.9175,.4651;3.6822,2.6565,-1.6707;.9605,2.151,-.1791;-1.2623,2.6007,.5673;-2.097,1.5893,-.2133;-1.8738,2.8867,1.8723;-1.7359,.2427,-.2185;-3.224,2.0324,-.9027;-2.521,-.6637,-.9291;-4.0019,1.1094,-1.6014;-3.6575,-.2377,-1.6184;-1.2416,-2.5729,-.2254;-.114,-3.1004,-.844;-1.4292,-2.6741,1.151;.8492,-3.7427,-.0656;-.4558,-3.309,1.9201;.6831,-3.8448,1.3152;2.2751,1.4107,1.3268;3.0315,-.5017,-2.5052;1.4912,-.7841,-1.685;1.8107,.7743,-2.4419;2.5615,-1.4892,.4004;4.1773,-1.3014,-.2916;3.763,-.501,1.2302;4.9053,2.9764,.7081;4.6732,1.374,1.4046;5.6831,1.5716,-.0336;2.8467,2.5756,-2.3601;3.7483,3.7015,-1.3514;4.6022,2.4176,-2.2151;-1.2089,3.5402,.0093;-.8523,-.0883,.3092;-3.49,3.0835,-.8976;-4.8799,1.4433,-2.1426;-4.2478,-.9647,-2.1635;-.0034,-3.0057,-1.9176;-2.3209,-2.257,1.6042;1.7319,-4.1557,-.5407;-.5925,-3.3906,2.9927;1.4361,-4.3396,1.9182; 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 Fenpropathrin CONF103 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 48 49 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 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 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 1377 A 1221 A 1221 1761 1377 93 93 2320.5085994636 49 49 49 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 -0.0560218762 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.258119 0.000000 5.095331 5.431930 0.000000 3.317748 5.164150 6.447740 0.000000 3.608269 3.205968 5.674273 6.856902 0.000000 3.770452 3.144121 6.928523 6.962992 1.506699 0.000000 2.321185 2.422095 5.835483 5.530485 1.553027 1.537695 0.000000 4.131664 3.145798 4.973531 7.359448 1.518754 2.626581 2.653419 0.000000 4.456710 4.594391 5.877143 7.436831 1.520114 2.630653 2.597466 2.511847 0.000000 4.730468 4.516481 8.158445 7.645991 2.622112 1.522206 2.583048 3.946266 3.042447 0.000000 4.450763 3.055834 7.550558 7.597104 2.627746 1.520160 2.657479 3.048860 3.947306 2.508705 0.000000 1.377718 1.211668 5.305303 4.633708 2.629360 2.657391 1.465646 3.060066 3.823971 3.871804 3.144530 0.000000 1.436543 2.650639 4.971022 2.621010 4.831050 5.015108 3.655328 5.036501 5.751025 6.072914 5.427733 2.387526 0.000000 2.474515 3.112271 3.690071 3.460604 5.137954 5.676792 4.346076 4.943508 5.984855 6.909456 6.055000 3.108911 1.526106 0.000000 2.309119 4.038611 5.701959 1.152045 5.898025 6.032029 4.604927 6.302777 6.608718 6.861195 6.593617 3.575338 1.469258 2.466274 0.000000 2.825098 3.513266 2.441351 4.274025 4.642657 5.522511 4.195394 4.340250 5.237538 6.753849 6.106687 3.303623 2.530198 1.394221 3.373547 0.000000 3.733473 3.935521 4.162633 4.022873 6.335964 6.816818 5.590168 5.946434 7.269132 8.112146 6.976749 4.248246 2.516359 1.393438 3.202061 2.426069 0.000000 4.208913 4.562852 1.378968 5.366752 5.529007 6.570009 5.366274 4.919798 6.018232 7.860238 7.074929 4.539435 3.805245 2.401711 4.568539 1.393916 2.786385 0.000000 4.863482 4.899315 3.631783 5.169102 7.005444 7.686635 6.510759 6.377172 7.840767 9.049341 7.838629 5.266254 3.799068 2.405366 4.444570 2.792568 1.394798 2.405946 0.000000 5.062344 5.171676 2.350438 5.752657 6.663911 7.586751 6.424679 5.932238 7.300768 8.945879 7.889926 5.394769 4.309369 2.783397 5.012756 2.425514 2.419427 1.395747 1.390467 0.000000 5.003215 5.602653 1.392975 6.579968 5.106702 6.472487 5.404512 4.633028 4.979745 7.536239 7.326700 5.212241 5.234042 4.249259 5.882770 2.858688 5.059448 2.403615 4.803310 3.637346 0.000000 5.507872 5.763200 2.383651 7.592511 4.627680 6.102418 5.316427 4.015224 4.334363 7.124475 6.945274 5.401297 5.984358 5.130639 6.805854 3.768010 6.001772 3.426163 5.780239 4.620723 1.390100 0.000000 5.040815 6.159940 2.420020 6.116377 5.577317 6.866688 5.653624 5.456936 5.246830 7.745852 7.905962 5.546331 5.309588 4.525905 5.624907 3.236832 5.439701 3.092028 5.339385 4.309392 1.392803 2.427241 0.000000 6.000249 6.453794 3.659843 8.133401 4.652436 6.140809 5.474291 4.362086 3.909334 6.906597 7.179963 5.895840 6.715442 6.093620 7.424159 4.752808 7.116427 4.645906 7.030933 5.916632 2.401128 1.395068 2.795215 0.000000 5.566918 6.799843 3.681725 6.775191 5.584974 6.888088 5.790920 5.703894 4.889148 7.533649 8.099719 6.018740 6.115981 5.589153 6.356056 4.338978 6.645464 4.402363 6.670663 5.674908 2.400496 2.792939 1.393586 2.415405 0.000000 6.026159 6.937944 4.165471 7.764604 5.147365 6.539304 5.706861 5.215429 4.219702 7.116168 7.757454 6.185474 6.774065 6.292439 7.222199 4.991098 7.397709 5.042100 7.416145 6.360644 2.774087 2.419037 2.420572 1.394555 1.396406 0.000000 2.372481 3.277665 6.122354 5.198341 2.227882 2.231432 1.083007 3.514281 2.679308 2.688880 3.537993 2.131697 3.808687 4.638885 4.437304 4.454203 5.966327 5.691657 6.932945 6.825450 5.535838 5.547027 5.517035 5.525259 5.485017 5.491296 0.000000 5.207279 4.097332 5.659539 8.450081 2.147530 3.089524 3.529817 1.095261 2.789718 4.207404 3.330846 4.091056 6.123883 5.993914 7.396336 5.339572 6.936901 5.774153 7.271880 6.752661 5.267518 4.405295 6.163172 4.606251 6.294894 5.593485 4.349008 0.000000 4.129521 3.507540 3.963419 7.145261 2.152772 3.499533 3.118828 1.094007 2.702841 4.762336 4.079070 3.341309 4.910355 4.546938 6.119823 3.690415 5.547795 4.084627 5.810880 5.178065 3.577514 2.940923 4.488157 3.433284 4.812760 4.361431 3.808185 1.767745 0.000000 3.979998 2.458454 5.096725 7.168903 2.196349 2.826479 2.834259 1.087557 3.480669 4.303761 2.764119 2.781815 4.672747 4.571810 6.053951 4.219536 5.412946 4.808362 5.882564 5.621686 5.043148 4.612019 5.941140 5.193645 6.390437 6.059997 3.850195 1.767054 1.761712 0.000000 4.424644 4.805828 5.021752 7.197311 2.154031 3.497642 3.058165 2.717333 1.093772 4.061159 4.767935 4.018793 5.601495 5.617479 6.402096 4.674410 6.897256 5.318034 7.337445 6.657173 4.003711 3.361941 4.229986 2.868263 3.837346 3.148641 3.057705 3.104685 2.447786 3.710299 0.000000 5.482809 5.342876 6.481611 8.521180 2.156717 3.112655 3.496464 2.787051 1.095749 3.359538 4.220422 4.720131 6.749321 6.908677 7.670628 6.111919 8.140455 6.758795 8.627085 8.017248 5.566527 4.685835 5.949676 4.133670 5.512586 4.610954 3.686851 2.617736 3.069877 3.812230 1.767818 0.000000 4.556377 5.047314 6.574736 7.319811 2.193074 2.817734 2.741558 3.479701 1.089898 2.729690 4.288598 4.107725 5.942494 6.386930 6.607713 5.734920 7.732094 6.646671 8.420488 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5.084089 4.629379 4.393314 3.253867 3.095087 1.768776 1.768400 0.000000 4.283999 2.451366 6.960209 7.423374 2.814834 2.198413 2.877206 2.718365 4.283231 3.481167 1.086255 2.914520 5.045193 5.479222 6.347678 5.570366 6.266718 6.430664 7.044724 7.125250 6.912221 6.578850 7.626951 7.012508 7.990986 7.707861 3.908594 3.086324 3.685241 2.079634 4.921905 4.591337 4.816205 3.716513 4.353557 3.803406 0.000000 4.578381 3.286843 8.266082 7.473459 3.493045 2.156132 3.089344 4.054435 4.772299 2.743840 1.094679 3.398535 5.477187 6.318611 6.531839 6.582057 7.183308 7.651035 8.176016 8.392536 8.095436 7.838415 8.585862 8.091588 8.804860 8.570509 3.819865 4.417294 5.032563 3.675918 5.605500 5.131874 4.932179 2.471073 3.724092 3.164905 1.760108 0.000000 5.493608 4.064862 8.218200 8.674691 3.112898 2.144662 3.536986 3.404614 4.217288 2.731683 1.095324 4.180651 6.493638 7.040783 7.672386 6.991965 7.944756 7.866910 8.724535 8.696469 7.938136 7.387155 8.580974 7.526850 8.687775 8.187801 4.355962 3.327712 4.495544 3.247192 5.125311 4.208435 4.592703 2.991587 3.767860 2.577438 1.768542 1.767350 0.000000 2.081310 2.446111 5.733904 3.130717 5.191237 5.127540 3.976995 5.330365 6.306435 6.213087 5.246565 2.582950 1.094046 2.155058 2.083291 3.347111 2.676862 4.502777 4.037845 4.787210 6.117725 6.784111 6.322130 7.568454 7.150547 7.734538 4.290571 6.375002 5.372232 4.772491 6.297948 7.248638 6.522384 6.179745 6.421764 7.167732 4.794994 5.143098 6.322708 0.000000 2.465462 3.456749 2.713484 4.383217 3.875845 4.851284 3.483974 3.807983 4.288504 5.972592 5.658322 2.922252 2.732262 2.153278 3.512382 1.081041 3.404541 2.156178 3.873569 3.406886 2.571152 3.308741 2.779870 4.048491 3.622889 4.181010 3.614297 4.814156 3.154887 3.924868 3.691247 5.208668 4.724384 6.534626 5.819801 6.751610 5.282469 6.187604 6.511786 3.658279 0.000000 4.078583 4.188881 5.246483 3.936018 6.927129 7.201083 6.027738 6.619178 7.964202 8.453666 7.226450 4.603593 2.709588 2.154345 3.212962 3.407082 1.084177 3.870534 2.157421 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8.253088 8.983087 8.530376 8.528228 5.089119 9.343271 9.477493 7.768926 4.308665 4.307032 2.483462 2.484028 0.000000 C22H23NO3 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 0 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6033,-1.7501,1.0508;-1.3774,-2.0499,-1.0492;2.8849,1.3174,-1.0434;1.4276,-3.4393,3.0581;-2.7269,.7836,-.3949;-3.8157,-.2439,-.2253;-2.4582,-.4885,.4543;-2.0271,.9513,-1.7324;-2.7643,2.0898,.3818;-4.9748,.0275,.7233;-4.2598,-1.0983,-1.4015;-1.4848,-1.4959,.023;.4779,-2.6461,.7476;1.5812,-1.9989,-.0847;.995,-3.0826,2.0518;1.6939,-.6101,-.1343;2.4731,-2.8162,-.7762;2.7173,-.0429,-.8919;3.4957,-2.2305,-1.5224;3.624,-.8473,-1.5841;2.1753,2.2058,-.2387;1.2734,3.0639,-.8573;2.4256,2.2786,1.1295;.6051,4.016,-.0872;1.745,3.227,1.8907;.8357,4.0971,1.2858;-2.4299,-.3114,1.5224;-2.6093,1.6295,-2.3653;-1.0408,1.4004,-1.5828;-1.8874,.0192,-2.275;-1.751,2.4865,.4926;-3.3552,2.8339,-.164;-3.1904,1.9861,1.3795;-5.4501,-.9165,1.0083;-4.6727,.5338,1.6399;-5.7312,.6456,.2277;-3.466,-1.3243,-2.1077;-4.6642,-2.05,-1.0421;-5.0611,-.5795,-1.9387;.0956,-3.5287,.2263;.9888,.0148,.3956;2.3703,-3.8947,-.7361;4.1943,-2.8567,-2.0656;4.4084,-.3783,-2.1662;1.1065,2.9802,-1.9245;3.1377,1.599,1.5827;-.1006,4.6882,-.5623;1.932,3.2895,2.957;.3106,4.8344,1.8825; 0.2233869 0.1845850 0.1286055 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= 1221 RedAO= T EigKep= 1.12D-06 NBF= 1221 NBsUse= 1216 1.00D-06 EigRej= 9.74D-07 NBFU= 1216 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= 1366 1366 1366 1366 1366 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.96152644144 -1133.03257156526 -0.071045123819 -1133.03263295688 -0.000061391623 -1133.03285833379 -0.000225376914 -1133.03288926182 -0.000030928029 -1133.03289508922 -0.000005827399 -1133.03289570485 -0.000000615629 -1133.03289575813 -0.000000053281 -1133.03289576323 -0.000000005096 -1133.03289576389 -0.000000000660 -1133.03289576424 -0.000000000348 -1133.03289576407 0.000000000170 -1133.03289576 12 1.127696903667e+03 -7.277491564263e+03 2.696306537629e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411761682 LenY= 1409864176 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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0.35549 0.35727 0.35977 0.36229 0.36376 0.36805 0.37372 0.37393 0.37677 0.38545 0.38605 0.38924 0.39329 0.39528 0.39760 0.40497 0.40773 0.40910 0.41517 0.41819 0.42057 0.42174 0.42697 0.42925 0.43212 0.43709 0.43857 0.44116 0.44513 0.44700 0.44861 0.45374 0.45580 0.45809 0.46433 0.46710 0.46981 0.47449 0.48165 0.48432 0.48784 0.48948 0.49315 0.49768 0.50317 0.50588 0.50865 0.51274 0.51529 0.51627 0.52379 0.52611 0.52943 0.53586 0.53808 0.54304 0.54572 0.54973 0.55083 0.55444 0.55640 0.55954 0.56158 0.56442 0.56584 0.56862 0.57357 0.57444 0.57821 0.57978 0.58173 0.58348 0.58611 0.59185 0.59306 0.59570 0.59639 0.59910 0.60190 0.60536 0.60681 0.61108 0.61322 0.61668 0.62218 0.62396 0.62551 0.62816 0.63248 0.63575 0.63703 0.63997 0.64364 0.64611 0.65081 0.65624 0.65857 0.66079 0.66189 0.66939 0.67080 0.67374 0.67666 0.67996 0.68168 0.68552 0.68837 0.69240 0.69416 0.70175 0.70596 0.70831 0.71205 0.71767 0.72122 0.72299 0.72736 0.73203 0.73691 0.73749 0.74208 0.74904 0.75071 0.75578 0.76078 0.76165 0.76631 0.77042 0.77743 0.77944 0.78172 0.79297 0.79500 0.79785 0.79911 0.80212 0.80805 0.80938 0.81262 0.81443 0.82175 0.82663 0.82971 0.83313 0.83502 0.83669 0.84556 0.84824 0.85018 0.85452 0.85671 0.86570 0.86942 0.87401 0.87771 0.88801 0.89479 0.89729 0.89865 0.90453 0.90915 0.91069 0.91413 0.91913 0.92379 0.92721 0.92992 0.93610 0.94019 0.95013 0.95564 0.96109 0.96193 0.97116 0.97494 0.98153 0.98687 0.99139 0.99219 0.99725 1.00460 1.00860 1.01384 1.01813 1.02181 1.03118 1.03296 1.03487 1.04390 1.04948 1.05327 1.05848 1.06408 1.06765 1.07625 1.07806 1.08567 1.09105 1.09674 1.09918 1.10297 1.10644 1.11763 1.12270 1.12589 1.13049 1.13582 1.14055 1.14321 1.14736 1.14952 1.15642 1.16009 1.16756 1.16905 1.17008 1.17464 1.18097 1.18382 1.18635 1.18994 1.19459 1.19829 1.20043 1.20160 1.21043 1.21214 1.21981 1.22311 1.23073 1.23244 1.23492 1.23938 1.24417 1.24475 1.24951 1.25117 1.25970 1.26140 1.26455 1.26891 1.27155 1.27968 1.28532 1.28572 1.28896 1.29520 1.30170 1.30568 1.30868 1.31437 1.31452 1.31850 1.32076 1.32426 1.32463 1.32943 1.33217 1.33789 1.33940 1.34486 1.34847 1.35355 1.35485 1.35877 1.36490 1.36868 1.37071 1.37385 1.37952 1.38189 1.38619 1.38740 1.39022 1.39216 1.39578 1.40066 1.40443 1.40784 1.41352 1.41812 1.41943 1.42684 1.42822 1.42934 1.43760 1.43984 1.44571 1.45312 1.45562 1.46211 1.46322 1.46858 1.47071 1.47606 1.47886 1.48201 1.48762 1.49606 1.49962 1.50169 1.50926 1.51125 1.51523 1.51996 1.52292 1.52864 1.53358 1.53724 1.53919 1.54661 1.55091 1.55362 1.56276 1.56514 1.56846 1.57471 1.57653 1.57896 1.58945 1.59582 1.59978 1.60419 1.60884 1.61284 1.61804 1.62416 1.63271 1.63639 1.64453 1.65152 1.66006 1.66177 1.66855 1.67086 1.67810 1.68563 1.69065 1.69687 1.70115 1.70564 1.71647 1.72200 1.72621 1.73998 1.74903 1.75294 1.75906 1.76156 1.77777 1.79105 1.79993 1.80128 1.80440 1.80982 1.81887 1.82756 1.83395 1.84620 1.85273 1.85543 1.86177 1.86440 1.87003 1.88042 1.88690 1.89564 1.91195 1.91356 1.92107 1.92382 1.93541 1.94095 1.94751 1.95616 1.95970 1.96181 1.96796 1.96954 1.98622 1.98984 1.99163 1.99503 2.00446 2.00863 2.01809 2.02974 2.03673 2.04369 2.04582 2.06063 2.06338 2.07016 2.07896 2.08632 2.09769 2.09993 2.10492 2.11200 2.13057 2.13965 2.14219 2.14758 2.15811 2.16459 2.17136 2.17402 2.18051 2.18535 2.19332 2.19821 2.20113 2.22557 2.22740 2.24375 2.25634 2.25785 2.26712 2.28433 2.29215 2.30366 2.32646 2.34576 2.35141 2.35962 2.36696 2.37491 2.38554 2.39577 2.40248 2.40965 2.42006 2.42350 2.42764 2.42803 2.43503 2.45017 2.45352 2.46535 2.47539 2.48421 2.48801 2.49950 2.50603 2.50927 2.53459 2.54546 2.54856 2.56281 2.57288 2.59073 2.60403 2.62015 2.63363 2.65512 2.66648 2.67252 2.67760 2.68839 2.70525 2.71157 2.72699 2.73530 2.75449 2.77113 2.77581 2.78497 2.80198 2.80547 2.81056 2.81968 2.82539 2.82826 2.83566 2.84246 2.84551 2.85212 2.85536 2.85939 2.86408 2.87037 2.87363 2.87545 2.87700 2.89293 2.89878 2.90440 2.90648 2.91093 2.91789 2.92170 2.92877 2.93425 2.93975 2.94091 2.94790 2.95199 2.96010 2.96694 2.97125 2.98126 2.98527 2.99931 3.00622 3.00685 3.01311 3.01505 3.02516 3.02672 3.03349 3.03537 3.04469 3.04983 3.05907 3.06315 3.07102 3.07594 3.07850 3.08833 3.08925 3.09869 3.10566 3.10854 3.11099 3.12678 3.13093 3.13581 3.13905 3.14272 3.15240 3.16740 3.16964 3.17971 3.18208 3.19208 3.19315 3.20095 3.20773 3.21518 3.22064 3.23189 3.23567 3.24139 3.25147 3.25319 3.25775 3.26019 3.26846 3.27251 3.27904 3.28240 3.28703 3.28876 3.29341 3.29729 3.30140 3.30365 3.30829 3.31667 3.32123 3.33147 3.33524 3.34259 3.35259 3.35695 3.36034 3.37119 3.37405 3.38172 3.38610 3.39287 3.39751 3.40188 3.40580 3.41218 3.41803 3.42131 3.43307 3.43790 3.44153 3.45126 3.45618 3.45781 3.46824 3.48253 3.48540 3.49179 3.50442 3.51638 3.52814 3.53646 3.54165 3.55211 3.55501 3.56206 3.56979 3.57788 3.59004 3.59557 3.59998 3.60264 3.61457 3.61615 3.62473 3.62858 3.63626 3.64394 3.65107 3.66278 3.66998 3.67481 3.68397 3.68800 3.69714 3.70214 3.70826 3.71460 3.71739 3.73413 3.73769 3.74941 3.75745 3.76110 3.76848 3.78147 3.78635 3.79105 3.79400 3.80296 3.80467 3.81138 3.81793 3.82342 3.82623 3.84118 3.84520 3.86275 3.87572 3.90349 3.90810 3.91849 3.93014 3.93493 3.94212 3.95439 3.96913 3.97202 3.97841 3.98381 3.99437 3.99891 4.01112 4.01889 4.02452 4.04616 4.06390 4.08130 4.09198 4.11910 4.12645 4.15757 4.17515 4.18372 4.19846 4.20053 4.20177 4.21357 4.21920 4.23075 4.23270 4.24895 4.25482 4.26803 4.28205 4.28847 4.29550 4.30458 4.30730 4.31693 4.32816 4.33126 4.33900 4.34223 4.34281 4.35044 4.35165 4.35567 4.36397 4.36578 4.36653 4.38023 4.38465 4.39361 4.39808 4.40042 4.40939 4.41317 4.41702 4.42715 4.43548 4.43824 4.44755 4.45523 4.45758 4.46506 4.46994 4.47407 4.47654 4.48298 4.49022 4.49407 4.50411 4.51535 4.52921 4.53608 4.54364 4.54586 4.55311 4.55743 4.57082 4.58105 4.58408 4.58917 4.59489 4.60532 4.60720 4.61027 4.61727 4.62319 4.62929 4.63581 4.65579 4.66070 4.66256 4.67661 4.69622 4.70871 4.71942 4.72746 4.75448 4.75965 4.76206 4.76831 4.78139 4.78955 4.79622 4.80442 4.80776 4.81951 4.83603 4.85828 4.86006 4.89769 4.92125 4.93416 4.96228 4.98496 5.00073 5.00589 5.03255 5.07315 5.11100 5.11857 5.13044 5.17780 5.18318 5.22788 5.23827 5.24813 5.25642 5.31020 5.32427 5.33482 5.35584 5.37127 5.38477 5.42680 5.44369 5.50439 5.51224 5.52434 5.54287 5.55795 5.56060 5.58023 5.58541 5.61610 5.63687 5.65475 5.68518 5.71233 5.73888 5.75077 5.78077 5.79134 5.80609 5.81075 5.82293 5.83122 5.85439 5.86234 5.88143 5.88848 5.89407 5.90813 5.92713 5.93339 5.94493 5.94947 5.95620 5.96487 5.97684 5.98521 5.99020 6.00249 6.02695 6.11161 6.15070 6.21001 6.26793 6.29917 6.36803 6.45052 6.50914 6.62567 6.65388 6.68822 6.76961 6.84678 6.91640 7.03486 7.06412 7.08085 7.10095 7.10538 7.11984 7.14506 7.15419 7.16504 7.18886 7.19629 7.21937 7.22239 7.23180 7.24895 7.25621 7.28187 7.29646 7.30264 7.30569 7.30882 7.31615 7.32015 7.32566 7.32826 7.33193 7.33293 7.34715 7.35122 7.36585 7.37492 7.40024 7.42775 7.44583 7.44927 7.45059 7.46347 7.47315 7.47945 7.48373 7.50634 7.51149 7.52085 7.54294 7.54365 7.57117 7.60618 7.61904 7.63021 7.63698 7.64159 7.65265 7.66826 7.67530 7.69160 7.69657 7.70186 7.71412 7.72762 7.75670 7.77494 7.81593 7.86167 7.87452 7.90828 7.91565 7.92325 7.94065 7.94751 7.95562 7.97162 7.97269 7.97741 7.98479 8.00014 8.00642 8.01608 8.02945 8.06427 8.09861 8.11901 8.12413 8.13043 8.16029 8.17275 8.19258 8.21659 8.23475 8.26948 8.27542 8.28319 8.29537 8.31812 8.35115 8.36324 8.41917 8.46380 8.46648 8.47276 8.49626 8.59839 8.61651 8.67104 8.71736 8.72155 8.74080 8.81176 8.88056 9.06011 9.38384 9.39499 10.19997 10.20260 10.89139 10.90073 11.17660 14.44808 14.45867 14.46910 14.47463 14.50550 14.50962 14.57465 14.62996 14.70158 14.82738 14.97833 15.06291 15.09981 15.11864 15.24179 23.97904 24.11368 24.32320 24.38115 24.44386 24.48355 24.56880 24.61223 24.64965 24.73811 24.96666 24.97217 24.97884 24.99617 25.18127 25.24709 25.38472 25.39508 25.40255 25.41443 25.80308 25.81020 37.01589 50.25384 50.30406 50.51971 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 48 49 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 H H H H H -0.527718 -0.765382 -0.854659 -1.162566 0.580410 0.108284 -0.088848 -0.820621 -0.613331 -0.546697 -0.546067 0.354339 1.147053 0.567807 0.737110 -0.652447 -0.501188 0.172747 -0.110875 -0.244080 0.813636 -0.452532 -0.124639 0.041320 -0.067974 -0.436664 0.141369 0.154381 0.278652 0.171001 0.308024 0.161588 0.161342 0.151821 0.156791 0.157006 0.167121 0.153567 0.151049 0.189041 0.239603 0.161280 0.154128 0.154334 0.171086 0.160837 0.144250 0.153845 0.151463 -0.00000 -3.1843 4.0025 -1.9182 5.4625 -145.9550 -153.5569 -167.5759 -6.1478 -9.6966 15.3607 9.7409 2.1390 -11.8800 -6.1478 -9.6966 15.3607 -43.6842 21.2744 -51.2644 -29.9323 -14.2677 -21.9322 -16.1764 79.1035 -46.3482 51.0408 -6029.6589 -4724.3992 -1817.9626 -70.4944 -111.4759 -82.5123 239.4205 -100.9332 241.6799 -1898.9258 -1289.5848 -1241.3135 98.8624 -129.4501 88.1830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Fenpropathrin CONF103 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1133.0328958 RMSD=2.772e-09 Dipole=1.6971299,-1.0889315,-0.7434608 Quadrupole=9.8608617,-1.3043144,-8.5565473,-1.491016,10.3798187,-8.5873929 PG=C01 [X(C22H23N1O3)] 0 0.0626410836 2.1324698921 0.8656355919 0 0.6542349126 2.5959502551 -1.263755332 0 -2.2228129574 -2.0058193669 -1.0353279849 0 -2.3840190992 3.1147075214 2.8797152309 0 2.8908831766 0.4079470874 -0.5649848759 0 3.5723141455 1.7474259704 -0.4573329727 0 2.2236911869 1.5466642251 0.2535940799 0 2.2656891192 -0.0354434361 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