Gaussian 16 GINC-FUENLABRADA APULGAR Optimization penthiopyrad_2 CONF354 octanol EM64L-G16RevC.01 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 94 94 656 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C16H20F3N3OS)] C1[X(C16H20F3N3OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 339.2509095999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2377,-1.2566,2.4398;-2.9081,-2.1861,-1.8666;-3.3674,-.6341,-3.2788;-1.3564,-.8569,-2.5427;-.8429,-1.6406,.3021;-.1878,.2709,1.3312;-3.9771,1.5468,-.0623;-3.9954,.8223,-1.169;2.3054,-.8515,-.1702;3.5327,-.0373,-.5992;3.4953,1.453,-.2619;2.049,-.7399,1.3016;2.4456,-2.311,-.5998;4.8053,2.112,-.68;2.3122,2.1605,-.9132;.9596,-.2457,1.9632;1.0905,-.2711,3.3832;2.2803,-.7842,3.7814;-1.0354,-.4711,.5809;-2.229,.2491,.1031;-2.952,.0277,-1.0835;-2.9417,1.2481,.7322;-2.6453,-.9167,-2.1929;-5.0453,2.4819,.206;1.4301,-.4453,-.6811;3.6497,-.1526,-1.6828;4.4302,-.4831,-.1545;3.3998,1.5585,.8249;1.5673,-2.8885,-.3144;2.5565,-2.3816,-1.6833;3.3222,-2.7828,-.1502;4.9534,2.0482,-1.7612;4.8238,3.1695,-.4093;5.665,1.6371,-.2027;2.3294,2.0397,-1.9998;1.3526,1.7828,-.5566;2.3306,3.2317,-.7024;.324,.0793,4.0605;-.4154,1.2382,1.5069;2.6403,-.9258,4.7889;-2.7948,1.737,1.6821;-5.2673,3.0466,-.6944;-4.7311,3.1674,.9864;-5.9391,1.9543,.5317; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3051575/Gau-40152.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3051575/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/octanol #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 penthiopyrad_2 CONF354 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 32 19 19 19 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 2 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 -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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.725 1.7146 1.3367 1.3344 1.3369 1.2177 1.4081 1.3535 1.0091 1.3228 1.3389 1.4447 1.3143 1.534 1.4981 1.5278 1.0919 1.5285 1.096 1.0963 1.5248 1.5247 1.096 1.3671 1.0893 1.0914 1.0923 1.0932 1.0918 1.0921 1.0935 1.0911 1.0919 1.4262 1.3555 1.0812 1.0792 1.4737 1.407 1.3791 1.4889 1.0784 1.0858 1.0853 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 92.805 123.9151 117.2164 118.7311 112.638 119.9768 127.2975 105.4146 111.8456 110.7889 108.2465 111.2957 107.1408 107.2991 115.8621 107.8221 109.0051 108.8647 109.0884 105.72 109.8661 112.1563 108.3455 110.4267 107.7697 108.1393 120.528 109.7629 129.7028 111.0276 110.5062 111.7489 107.9207 108.0717 107.4049 111.2503 111.4163 111.627 107.4269 107.4706 107.4287 111.1639 112.4706 111.0784 107.4854 107.4554 106.9337 124.3844 121.8834 113.7213 112.3168 123.5644 124.1188 111.3839 120.5325 128.0744 123.6751 121.5456 114.7775 127.7903 128.6573 103.4837 111.5695 119.9075 128.4867 106.8912 121.7984 131.2908 107.0615 107.2144 112.3306 107.4143 111.1339 111.4213 109.5027 109.172 110.4424 109.0822 109.4218 109.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 4 178.2848 -0.8844 0.9305 179.91 65.6388 -115.6382 -118.6861 60.037 -5.1568 175.3313 179.2293 -0.2826 0.5017 -176.3372 -0.2391 -178.7986 176.3185 -2.241 -44.892 -164.2543 75.6708 138.7762 19.4139 -100.661 -0.5693 -178.5586 -56.9105 -179.1378 66.5486 178.2887 56.0614 -58.2522 60.897 -61.3303 -175.6439 -60.2442 118.7396 64.2747 -116.7416 -178.7113 0.2725 -178.8781 -59.1602 60.3804 56.0101 175.728 -64.7314 -60.9075 58.8104 178.351 177.0161 -59.7669 59.5196 -61.3109 61.9061 -178.8074 53.6006 176.8176 -63.8958 62.7269 -177.4251 -57.319 -61.5001 58.3479 178.454 -179.4187 -59.5707 60.5354 -57.5414 63.0422 -177.1416 65.3597 -174.0567 -54.2405 -176.9488 -56.3652 63.451 179.4524 0.6367 0.3826 -178.4331 -178.7996 1.2724 0.0493 -179.8787 -0.7228 -179.6061 179.2048 0.3214 -29.9446 146.5326 149.5788 -33.944 177.6011 -4.6257 0.4294 178.2026 -177.2475 1.1231 -0.1097 178.2608 -107.7561 12.1667 131.9237 74.6329 -165.4443 -45.6873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 680 A 656 A 1038 680 2364.5124384218 44 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= 656 RedAO= T EigKep= 1.21D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 6.83D-07 NBFU= 654 Berny optimization. local minimum Step number 20 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00263 0.00332 0.00398 0.00426 0.00454 0.00567 0.00646 0.00952 0.01054 0.01266 0.01624 0.01696 0.01752 0.01852 0.02026 0.02100 0.02311 0.02395 0.02425 0.02541 0.03216 0.03360 0.03644 0.03769 0.04080 0.04242 0.04759 0.04947 0.04986 0.05088 0.05385 0.05519 0.05530 0.05536 0.05574 0.05634 0.05661 0.06185 0.07729 0.07918 0.08843 0.10892 0.11256 0.12789 0.14652 0.15340 0.15965 0.15995 0.15998 0.16000 0.16000 0.16001 0.16002 0.16005 0.16020 0.16039 0.16058 0.16131 0.16316 0.16447 0.17007 0.17342 0.17903 0.18487 0.21754 0.22578 0.23235 0.23817 0.24037 0.24577 0.24814 0.24905 0.25022 0.25051 0.25100 0.25289 0.25351 0.26527 0.29288 0.29675 0.29702 0.29933 0.30205 0.30774 0.31218 0.32706 0.32890 0.33638 0.34105 0.34135 0.34140 0.34399 0.34443 0.34509 0.34575 0.34600 0.34615 0.34660 0.34767 0.35013 0.35073 0.35285 0.35352 0.35581 0.35773 0.35869 0.36092 0.36224 0.37414 0.40499 0.40674 0.43282 0.44493 0.46233 0.47923 0.50895 0.51419 0.52808 0.54336 0.55832 0.57702 0.58435 0.61261 0.62567 0.95884 -7.81523439e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 3.30504 3.28537 2.56259 2.55321 2.55966 2.32474 2.68662 2.57512 1.91125 2.53835 2.54844 2.75553 2.51065 2.91957 2.84553 2.90582 2.06265 2.90629 2.07370 2.07321 2.89798 2.89967 2.07384 2.59377 2.06418 2.06737 2.06901 2.07179 2.06907 2.06918 2.07197 2.06519 2.06916 2.70567 2.57194 2.04587 2.04159 2.79822 2.67583 2.62356 2.82819 2.03881 2.06072 2.05715 2.06086 1.61222 2.16967 2.04281 2.07070 1.96112 2.09287 2.22917 1.83441 1.95319 1.93702 1.88883 1.95292 1.85385 1.87313 2.02054 1.88206 1.89602 1.90045 1.90232 1.85554 1.92187 1.95862 1.88420 1.92961 1.88225 1.88475 2.12474 1.91082 2.24696 1.93480 1.92293 1.94211 1.88983 1.89059 1.88188 1.93503 1.94088 1.94347 1.87932 1.88063 1.88181 1.93205 1.95704 1.93372 1.88098 1.87969 1.87740 2.16136 2.12603 1.99552 1.96220 2.15257 2.16838 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-0.00003 -0.00001 -0.00004 3.30504 3.28535 2.56256 2.55325 2.55970 2.32473 2.68661 2.57511 1.91125 2.53834 2.54844 2.75555 2.51064 2.91957 2.84553 2.90583 2.06265 2.90629 2.07370 2.07320 2.89798 2.89968 2.07384 2.59377 2.06417 2.06736 2.06900 2.07179 2.06907 2.06917 2.07197 2.06518 2.06915 2.70565 2.57194 2.04586 2.04159 2.79822 2.67582 2.62354 2.82814 2.03881 2.06072 2.05714 2.06086 1.61222 2.16967 2.04280 2.07071 1.96110 2.09288 2.22917 1.83443 1.95320 1.93702 1.88881 1.95292 1.85385 1.87315 2.02054 1.88206 1.89603 1.90044 1.90232 1.85554 1.92187 1.95861 1.88419 1.92961 1.88225 1.88475 2.12474 1.91081 2.24696 1.93481 1.92293 1.94208 1.88983 1.89060 1.88189 1.93502 1.94087 1.94347 1.87932 1.88064 1.88182 1.93205 1.95703 1.93372 1.88098 1.87969 1.87741 2.16137 2.12602 1.99551 1.96220 2.15258 2.16836 1.94392 2.09458 2.24446 2.15124 2.12005 2.01187 2.22991 2.24564 1.80703 1.95051 2.08221 2.25034 1.87164 2.12135 2.28989 1.85840 1.86401 1.96406 1.86551 1.95132 1.95405 1.91019 1.89345 1.91224 1.91529 1.91649 1.91601 3.09360 -0.01200 0.01210 3.13298 1.10297 -2.06535 -2.03638 1.07849 -0.03712 3.11164 3.10219 -0.03223 0.01038 -3.12386 -0.00635 -3.12440 3.12719 0.00914 -1.03549 -3.12489 1.06680 2.11470 0.02529 -2.06619 -0.01043 -3.13649 -0.97699 -3.10981 1.16924 3.11086 0.97804 -1.02610 1.05982 -1.07300 -3.07714 -1.09686 2.00123 1.08973 -2.09537 3.12853 -0.05657 -3.12751 -1.03591 1.05043 0.96018 3.05179 -1.14506 -1.06694 1.02467 3.11101 3.05088 -1.07484 1.00011 -1.10928 1.04819 3.12314 0.90797 3.06544 -1.14280 1.08726 -3.10560 -1.00645 -1.08699 1.00334 3.10249 3.13923 -1.05362 1.04553 -1.03592 1.06530 -3.12006 1.11722 -3.06476 -0.96693 -3.11054 -1.00932 1.08850 3.12593 0.00926 0.02358 -3.09309 -3.11756 0.03299 -0.00033 -3.13296 -0.00892 -3.12757 3.12361 0.00497 -0.46407 2.63359 2.67050 -0.51503 3.11307 -0.04593 0.00677 3.13095 -3.10609 0.00884 -0.00022 3.11471 -1.87263 0.21798 2.31076 1.28751 -2.90507 -0.81229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001037 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.198687e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.749 1.7385 1.3561 1.3511 1.3545 1.2302 1.4217 1.3627 1.0114 1.3432 1.3486 1.4582 1.3286 1.545 1.5058 1.5377 1.0915 1.5379 1.0974 1.0971 1.5335 1.5344 1.0974 1.3726 1.0923 1.094 1.0949 1.0963 1.0949 1.095 1.0964 1.0928 1.095 1.4318 1.361 1.0826 1.0804 1.4808 1.416 1.3883 1.4966 1.0789 1.0905 1.0886 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 92.3733 124.3132 117.0441 118.6425 112.3638 119.9125 127.722 105.1042 111.9094 110.9834 108.2223 111.8943 106.2178 107.3223 115.7685 107.8339 108.634 108.8877 108.9947 106.3145 110.1151 112.2206 107.9565 110.5583 107.8449 107.9884 121.7384 109.4817 128.7416 110.8559 110.1755 111.2747 108.2795 108.3229 107.8236 110.869 111.2043 111.3528 107.6769 107.7523 107.8198 110.6982 112.1303 110.794 107.7722 107.6982 107.567 123.8369 121.8126 114.3347 112.4256 123.333 124.2393 111.3788 120.0089 128.5996 123.2574 121.4697 115.2716 127.7644 128.6656 103.5349 111.7567 119.3028 128.9333 107.2368 121.5473 131.1987 106.4789 106.801 112.5303 106.8877 111.8019 111.9585 109.4463 108.4873 109.5625 109.7384 109.8063 109.7789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 177.2506 -0.6847 0.6911 179.5057 63.1947 -118.3338 -116.6707 61.8008 -2.1297 178.2792 177.7337 -1.8574 0.5885 -178.9803 -0.3611 -179.0115 179.1663 0.516 -59.314 -179.0295 61.1377 121.1901 1.4747 -118.3581 -0.59 -179.7014 -55.9769 -178.1792 66.9927 178.2397 56.0374 -58.7907 60.7239 -61.4784 -176.3065 -62.8501 114.6541 62.4324 -120.0634 179.2455 -3.2503 -179.1909 -59.3513 60.1878 55.0173 174.8569 -65.604 -61.1276 58.712 178.2511 174.7958 -61.5906 57.2956 -63.5633 60.0502 178.9365 52.0163 175.6299 -65.4839 62.286 -177.947 -57.6746 -62.2895 57.4775 177.7499 179.8553 -60.3777 59.8947 -59.3694 61.0216 -178.7824 63.9959 -175.6131 -55.4171 -178.2369 -57.8458 62.3502 179.1025 0.528 1.3538 -177.2206 -178.6249 1.8887 -0.0183 -179.5047 -0.5099 -179.1965 178.971 0.2845 -26.5965 150.8884 153.0027 -29.5125 178.362 -2.6342 0.3817 179.3855 -177.9656 0.5057 -0.0104 178.4609 -107.2905 12.4913 132.4005 73.7705 -166.4477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0493295693 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 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2377,-1.2566,2.4398;-2.9081,-2.1861,-1.8666;-3.3674,-.6341,-3.2788;-1.3564,-.8569,-2.5427;-.8429,-1.6407,.3021;-.1878,.2709,1.3312;-3.9771,1.5468,-.0623;-3.9953,.8223,-1.169;2.3054,-.8515,-.1702;3.5327,-.0373,-.5992;3.4953,1.453,-.2619;2.049,-.7398,1.3016;2.4456,-2.3109,-.5998;4.8053,2.112,-.68;2.3122,2.1605,-.9132;.9596,-.2457,1.9632;1.0905,-.2711,3.3832;2.2803,-.7842,3.7814;-1.0354,-.4711,.5809;-2.229,.2491,.1031;-2.952,.0277,-1.0835;-2.9417,1.2481,.7322;-2.6453,-.9167,-2.1929;-5.0453,2.4819,.206;1.4301,-.4453,-.6811;3.6497,-.1526,-1.6828;4.4301,-.4831,-.1545;3.3998,1.5585,.8249;1.5673,-2.8885,-.3144;2.5565,-2.3816,-1.6833;3.3222,-2.7828,-.1502;4.9534,2.0482,-1.7612;4.8237,3.1695,-.4093;5.665,1.6371,-.2027;2.3294,2.0397,-1.9998;1.3526,1.7828,-.5566;2.3306,3.2316,-.7024;.324,.0793,4.0605;-.4155,1.2382,1.5068;2.6403,-.9258,4.7889;-2.7948,1.737,1.6821;-5.2673,3.0466,-.6944;-4.7311,3.1674,.9864;-5.9391,1.9543,.5317; 0.000000 7.561686 0.000000 8.758800 2.148006 0.000000 6.789042 2.152142 2.153006 0.000000 4.622587 3.043954 4.495442 2.995200 0.000000 3.911068 4.864401 5.672789 4.200573 2.267664 0.000000 8.134716 4.281658 3.933659 4.335705 4.485113 4.234241 0.000000 8.346380 3.274042 2.639475 3.416286 4.262439 4.588266 1.322814 0.000000 2.800909 5.642628 6.472354 4.363257 3.279874 3.119305 6.725628 6.595376 0.000000 3.287705 6.907057 7.426174 5.324727 4.746481 4.202822 7.693889 7.598404 1.534045 0.000000 3.835044 7.538030 7.781696 5.837582 5.358098 4.183374 7.475718 7.571715 2.595262 1.528535 0.000000 1.724955 6.058189 7.094256 5.137076 3.189601 2.454769 6.588142 6.714048 1.498107 2.511562 3.056968 0.000000 3.313302 5.502957 6.616647 4.510532 3.475213 4.162899 7.511533 7.185240 1.527790 2.520142 3.922208 2.498192 0.000000 4.851572 8.909359 9.004811 7.088710 6.851887 5.689014 8.822206 8.908021 3.910439 2.499077 1.524773 4.433570 5.013636 0.000000 4.876031 6.859476 6.757437 5.021770 5.087239 3.854532 6.376194 6.452963 3.102317 2.533540 1.524659 3.658759 4.484392 2.504443 0.000000 2.537519 5.778510 6.808228 5.103037 2.820309 1.408122 5.629110 5.958391 2.594168 3.637375 3.777129 1.367056 3.611482 5.228231 3.986581 0.000000 2.544031 6.871373 8.024106 6.437955 3.886748 2.477610 6.391937 6.912540 3.799956 4.677494 4.694963 2.339177 4.675688 5.999040 5.085686 1.426245 0.000000 1.714582 7.796362 9.042348 7.295546 4.753187 3.634284 7.704704 8.152907 3.952202 4.616912 4.778026 2.490929 4.642519 5.887908 5.541769 2.310821 1.355527 0.000000 4.725659 3.526804 4.512417 3.163711 1.217677 1.353471 3.624829 3.673723 3.445267 4.737991 4.993988 3.178874 4.110571 6.509621 4.512595 2.437516 3.523091 4.618933 0.000000 6.132899 3.204751 3.675952 2.997466 2.352027 2.382305 2.183434 2.250904 4.674088 5.811463 5.860974 4.551495 5.375882 7.318796 5.030777 3.724529 4.695626 5.910262 1.473659 0.000000 7.237072 2.348582 2.330191 2.336191 3.025154 3.678396 2.097957 1.314291 5.408102 6.503126 6.653936 5.593561 5.902339 8.042523 5.682371 4.965635 6.031757 7.190441 2.586951 1.406978 0.000000 6.882926 4.306764 4.451045 4.203499 3.596514 2.982906 1.338879 2.214914 5.723216 6.733773 6.516596 5.402188 6.592772 7.921902 5.580619 4.355092 5.059061 6.379387 2.571470 1.379066 2.187751 0.000000 7.495762 1.336711 1.334354 1.336862 3.161904 4.457429 3.518812 2.428043 5.348358 6.440580 6.859422 5.854832 5.513545 8.183658 5.973526 5.542416 6.742800 7.744032 3.237930 2.608374 1.488861 3.651079 0.000000 9.358067 5.536469 4.966670 5.684195 5.887630 5.454278 1.444704 2.397236 8.079929 8.976445 8.615041 7.868193 8.929369 9.897188 7.448988 6.825338 7.437763 8.781433 4.993921 3.595426 3.473813 2.494783 4.802564 0.000000 3.696673 4.822336 5.458861 3.376319 2.749843 2.679469 5.795612 5.592850 1.091905 2.143473 2.836368 2.097805 2.125680 4.234608 2.760860 2.693215 4.082161 4.555324 2.769768 3.806029 4.425841 4.896680 4.372195 7.161343 0.000000 4.287685 6.868265 7.212371 5.128001 5.131999 4.897924 7.980115 7.724052 2.140939 1.095980 2.149633 3.437098 2.698362 2.732983 2.780568 4.531974 5.676992 5.668465 5.213034 6.157096 6.631285 7.158277 6.361654 9.279530 2.452747 0.000000 2.958126 7.725323 8.401509 6.271160 5.417860 4.909305 8.649368 8.586170 2.156487 1.096277 2.152728 2.802841 2.734489 2.674234 3.471346 4.072595 4.869708 4.494874 5.514806 6.704254 7.457885 7.624172 7.375944 9.935007 3.046188 1.747586 0.000000 3.249453 7.813799 8.212358 6.308461 5.339334 3.845150 7.430137 7.694547 2.827738 2.142974 1.096042 2.708189 4.232350 2.132211 2.136915 3.241233 3.901984 3.934767 4.883627 5.824061 6.806696 6.349833 7.195622 8.517932 3.187990 3.046105 2.487780 0.000000 3.610947 4.788675 6.182301 4.200124 2.783187 3.971192 7.104658 6.741179 2.171407 3.474688 4.750729 2.731363 1.089297 5.968523 5.138672 3.541404 4.555310 4.659604 3.663273 4.942732 5.433190 6.207898 5.016200 8.534473 2.474353 3.700584 3.742656 4.942895 0.000000 4.327685 5.471167 6.379041 4.286549 4.005821 4.863526 7.794122 7.311402 2.166453 2.761105 4.195961 3.444149 1.091398 5.124005 4.613363 4.517642 5.680909 5.700006 4.656001 5.745665 6.042194 7.017102 5.428103 9.220043 2.454053 2.482629 3.074342 4.746172 1.763333 0.000000 3.007368 6.489840 7.691236 5.596652 4.342440 4.882574 8.487225 8.220759 2.182643 2.789873 4.240834 2.811087 1.092284 5.141876 5.102761 4.060216 4.875895 4.531801 4.986678 6.330248 6.937938 7.500867 6.577630 9.892274 3.053781 3.061705 2.552633 4.450106 1.765739 1.759947 0.000000 5.613711 8.929900 8.873185 6.990269 7.173702 6.257287 9.104531 9.051735 4.236940 2.778130 2.174457 5.058608 5.161381 1.093183 2.776331 5.923173 6.838617 6.774112 6.906374 7.635438 8.187643 8.318106 8.168059 10.199584 4.449553 2.559145 3.043503 3.056382 6.158759 5.037259 5.347378 0.000000 5.497575 9.517720 9.476075 7.678377 7.466893 6.045369 8.955948 9.157656 4.750570 3.462168 2.175467 5.090120 5.977217 1.091788 2.753196 5.676620 6.337044 6.297844 6.968767 7.650691 8.413555 8.080691 8.698549 9.912042 4.965699 3.746541 3.682623 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5.890811 7.895226 5.501608 5.009088 6.097706 7.253641 2.601113 1.415987 0.000000 6.934407 4.337328 4.496062 4.258084 3.633976 2.992139 1.348577 2.236385 5.652517 6.575612 6.283086 5.406356 6.590197 7.666276 5.283834 4.392061 5.138513 6.457158 2.586287 1.388330 2.202873 0.000000 7.549437 1.356064 1.351102 1.354513 3.155711 4.520661 3.547303 2.439524 5.344538 6.404268 6.814708 5.888728 5.519586 8.151072 5.918683 5.600896 6.808065 7.806771 3.263766 2.628369 1.496613 3.675556 0.000000 9.425544 5.593591 5.016450 5.745168 5.956981 5.485568 1.458164 2.425697 8.005598 8.782609 8.331760 7.884471 8.925931 9.560853 7.089018 6.882379 7.545510 8.886990 5.036179 3.630520 3.510631 2.520152 4.842167 0.000000 3.726246 4.856550 5.455049 3.385104 2.666199 2.634971 5.689891 5.505394 1.091509 2.152436 2.848892 2.092095 2.134332 4.267797 2.797072 2.670369 4.070498 4.567003 2.678782 3.701266 4.341398 4.777700 4.354125 7.046326 0.000000 4.367979 6.904948 7.132088 5.070776 5.078378 4.840290 7.768252 7.536999 2.151645 1.097357 2.159190 3.453702 2.718442 2.771190 2.782295 4.518287 5.687582 5.724316 5.121547 6.003822 6.479416 6.957530 6.294399 9.025075 2.463892 0.000000 3.040927 7.786889 8.368202 6.243134 5.403833 4.875405 8.521422 8.478644 2.161877 1.097094 2.160375 2.817072 2.752988 2.679396 3.487058 4.067223 4.893533 4.561061 5.468380 6.615744 7.371925 7.501006 7.351178 9.776071 3.051262 1.756185 0.000000 3.307852 7.802913 8.174257 6.313530 5.248520 3.722134 7.220017 7.530521 2.819223 2.147156 1.097429 2.690365 4.240720 2.141861 2.144515 3.159889 3.842136 3.939224 4.753665 5.658256 6.668333 6.129716 7.142721 8.266851 3.167177 3.052044 2.501021 0.000000 3.625670 4.904852 6.218591 4.173233 2.852959 4.040936 7.180457 6.804047 2.180281 3.495268 4.776206 2.747591 1.092315 6.005978 5.183825 3.594867 4.617831 4.710391 3.734195 5.004928 5.483437 6.280151 5.061342 8.624350 2.483970 3.723692 3.759908 4.943086 0.000000 4.382786 5.543879 6.322368 4.187340 4.002870 4.874451 7.724032 7.236523 2.172959 2.778021 4.219756 3.463759 1.094004 5.171719 4.639587 4.544414 5.728967 5.766209 4.640897 5.693164 5.975342 6.954228 5.391189 9.141426 2.458958 2.501183 3.095964 4.753299 1.771899 0.000000 3.057305 6.598167 7.692533 5.549181 4.400547 4.929585 8.504988 8.230189 2.187461 2.801708 4.260785 2.836860 1.094872 5.165348 5.136532 4.111264 4.954714 4.619320 5.030807 6.351296 6.944962 7.522028 6.595288 9.911763 3.059298 3.074564 2.563950 4.460294 1.773088 1.768856 0.000000 5.678865 8.990006 8.839132 7.018831 7.127909 6.178254 8.830133 8.837573 4.266938 2.788582 2.179816 5.073046 5.201301 1.096344 2.794792 5.888424 6.810739 6.796017 6.807533 7.463292 8.035353 8.056445 8.138573 9.841373 4.496755 2.591766 3.032837 3.064370 6.203170 5.087205 5.364813 0.000000 5.560200 9.535930 9.437790 7.713724 7.392822 5.929672 8.650815 8.925892 4.773742 3.481089 2.182936 5.094312 6.014703 1.094905 2.760836 5.613203 6.275542 6.298224 6.839277 7.451461 8.243401 7.782427 8.653217 9.516871 4.992509 3.779431 3.694944 2.492638 6.912967 6.173966 6.170065 1.769120 0.000000 4.650144 9.581063 9.780052 7.825329 7.254147 6.105410 9.409040 9.563127 4.194704 2.758207 2.184836 4.569181 5.142118 1.094960 3.484021 5.448049 6.060600 5.755105 6.967404 7.864953 8.676597 8.435215 8.889128 10.448823 4.764687 3.124812 2.460325 2.491740 6.132271 5.342605 5.020199 1.770015 1.769612 0.000000 5.710727 6.787917 6.400531 4.793632 5.339963 4.490967 6.327187 6.267497 3.490157 2.803371 2.178526 4.389585 4.642717 2.806489 1.096439 4.790788 6.005883 6.498014 4.839701 5.151345 5.567042 5.715447 5.770145 7.343839 3.041652 2.586712 3.779472 3.064838 5.349361 4.495461 5.312710 2.633913 3.151064 3.816251 0.000000 4.756480 5.930269 5.902987 4.289908 4.046075 2.785407 5.093531 5.251351 2.842199 2.836327 2.193688 3.250117 4.247768 3.486944 1.092849 3.254190 4.462189 5.182314 3.325104 3.736781 4.493852 4.241492 5.017711 6.180177 2.232279 3.174163 3.846909 2.492197 4.700223 4.461821 5.001551 3.817427 3.757362 4.343286 1.768611 0.000000 5.621604 7.604424 7.311439 5.862190 5.792204 4.253968 6.204748 6.517536 4.144135 3.501822 2.178616 4.471776 5.580081 2.738782 1.094953 4.530863 5.462141 6.021768 5.000585 5.262583 5.987390 5.454630 6.586940 7.028689 3.811142 3.777012 4.317360 2.502523 6.215492 5.731660 6.149405 3.101945 2.523350 3.747740 1.769475 1.765098 0.000000 3.619342 7.160928 8.340512 6.963139 4.334990 2.792887 6.247506 6.928550 4.775436 5.656828 5.484014 3.371116 5.710471 6.765442 5.702057 2.219373 1.082626 2.163916 3.820017 4.786707 6.175164 4.910320 7.059926 7.173039 4.874276 6.635420 5.926677 4.624102 5.499154 6.679349 5.991578 7.642260 6.962054 6.931436 6.667312 5.014337 5.954699 0.000000 4.547187 5.478098 6.028774 4.777004 3.167350 1.011392 3.928981 4.539644 3.782776 4.557717 4.142941 3.167595 5.036005 5.563624 3.601801 2.086070 2.864626 4.091209 2.049664 2.520647 3.868113 2.643948 4.902463 4.985758 3.262217 5.242329 5.324027 3.715860 4.984244 5.649010 5.754339 6.187668 5.713456 6.165638 4.413533 2.646645 3.840506 2.929532 0.000000 2.463427 8.814005 10.147449 8.414743 5.773330 4.650730 8.675696 9.186801 5.012197 5.596192 5.687788 3.567476 5.635118 6.643559 6.541499 3.370756 2.203230 1.080364 5.657907 6.932032 8.237565 7.331860 8.821050 9.707251 5.636604 6.661741 5.354712 4.761807 5.618734 6.704733 5.411608 7.587409 6.981345 6.380531 7.483130 6.194967 6.905850 2.644653 5.012383 0.000000 6.830689 5.320569 5.573916 5.218302 4.182273 3.003414 2.122535 3.247898 5.935793 6.784503 6.325822 5.454398 7.004970 7.670939 5.412914 4.286427 4.778110 6.127716 3.043661 2.250480 3.270347 1.078892 4.723985 2.814960 5.183489 7.299065 7.643933 6.005023 6.741283 7.485441 7.850264 8.183704 7.680017 8.398738 6.010527 4.422257 5.433380 4.377237 2.407818 6.913090 0.000000 9.954048 6.016057 5.045884 5.901138 6.549775 6.051624 2.091450 2.719620 8.328402 8.961742 8.437753 8.357899 9.280647 9.560200 7.080628 7.456659 8.221347 9.535555 5.623517 4.198165 3.894356 3.214699 5.090804 1.090486 7.327607 9.104782 9.996723 8.478133 9.071550 9.392790 10.291221 9.749163 9.466088 10.512528 7.214991 6.271825 6.948023 7.926364 5.505706 10.394634 3.566379 0.000000 9.281392 6.340709 5.955592 6.429337 6.241345 5.409582 2.077970 3.307856 8.136586 8.866830 8.286028 7.845194 9.172067 9.488691 7.104028 6.740220 7.233926 8.583274 5.209330 3.954960 4.191543 2.628815 5.623935 1.088595 7.254167 9.219810 9.814862 8.095855 8.904872 9.489012 10.099773 9.871854 9.356360 10.345216 7.497809 6.220942 6.928454 6.749515 4.773642 9.331020 2.477407 1.782141 0.000000 10.114032 5.653111 5.160494 6.173464 6.382485 6.183333 2.092961 2.733565 8.734792 9.619431 9.268819 8.591900 9.539937 10.543379 8.062730 7.566310 8.179183 9.528349 5.593048 4.185621 3.891852 3.201454 5.095476 1.090562 7.774567 9.852500 10.601624 9.195627 9.135134 9.754026 10.533998 10.816844 10.543325 11.410957 8.296824 7.116091 8.062610 7.754466 5.785066 10.320685 3.537410 1.784492 1.782646 0.000000 C16H20F3N3OS 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 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.007,.8646,-1.2374;3.2713,-1.2607,-2.1657;4.2397,-2.1734,-.4531;2.0719,-2.1912,-.6064;.5655,.1095,-1.7096;-.2947,1.3476,.0039;3.8064,1.4377,1.1618;4.1685,.2635,.6192;-2.1453,-1.1156,-.3951;-3.0347,-1.6876,.7313;-2.9753,-.9408,2.0745;-2.442,.3362,-.6628;-2.2554,-1.968,-1.6702;-3.9966,-1.5335,3.053;-1.5686,-.9594,2.687;-1.6306,1.4273,-.4759;-2.2511,2.6823,-.776;-3.5388,2.5383,-1.1925;.7194,.7131,-.6487;2.0416,.7873,.0137;3.1128,-.1338,-.0827;2.5464,1.7881,.8329;3.1726,-1.4324,-.8242;4.7505,2.1774,1.9912;-1.106,-1.1584,-.0643;-2.7419,-2.7328,.8927;-4.0739,-1.7094,.3805;-3.2519,.1054,1.8924;-1.615,-1.5701,-2.4605;-1.9467,-2.9971,-1.4639;-3.2848,-1.9951,-2.0422;-3.7673,-2.5837,3.2683;-3.9948,-.991,4.004;-5.0116,-1.4903,2.6445;-1.2342,-1.9894,2.8588;-.8324,-.4728,2.0424;-1.5576,-.4407,3.6513;-1.7424,3.6338,-.6872;-.097,1.7934,.89;-4.239,3.3035,-1.4948;2.1098,2.713,1.1763;5.046,1.5623,2.8417;4.2625,3.0839,2.345;5.6294,2.4379,1.4004; 0.3240705 0.1254845 0.1212054 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= 670 670 670 670 670 MxSgAt= 44 MxSgA2= 44. 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= 656 RedAO= T EigKep= 1.25D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 7.03D-07 NBFU= 654 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= 670 670 670 670 670 MxSgAt= 44 MxSgA2= 44. 1 3.87868999e-02 2.97334033e+00 3.19414923e+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 16 9 9 9 8 7 7 7 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 0.013798592 -0.006107684 0.000426550 -0.002935124 -0.016153155 0.003024510 -0.007671910 0.001701635 -0.013976067 0.015700580 -0.000255245 -0.005165939 0.003624276 -0.018569081 -0.004220148 0.000246884 0.004799654 0.001080142 -0.005608055 0.009802699 0.006911793 -0.011689031 -0.001022670 -0.015273828 -0.002689016 0.000563109 -0.001912280 0.003073504 -0.001204593 -0.002473688 0.000785302 0.000687794 0.001328897 -0.001707440 0.000069739 -0.005999015 -0.000322942 -0.004744788 -0.002524283 0.003603908 0.002075216 -0.000070567 -0.004513998 0.002201099 -0.000568893 0.002168567 0.000198832 0.003977769 -0.005291394 0.003029756 0.002261453 -0.000278357 0.000221104 0.010362325 -0.005027725 0.012473645 -0.000382815 0.003482329 -0.003072727 0.001168051 0.007765175 -0.006671953 -0.000639739 0.004691021 0.003051097 0.010064256 -0.004049160 0.009202902 0.009278087 -0.005288388 0.005640213 0.002063028 -0.000941617 0.000288784 0.001002652 -0.000175888 0.000277069 -0.001219347 0.000375513 -0.000368828 0.000678532 -0.000410831 -0.000251194 0.001063170 -0.001570362 -0.000987462 0.000822595 0.000102138 0.000319685 -0.002079215 0.001547314 -0.000149337 0.001091957 -0.000245398 -0.000419825 -0.002189158 -0.000303523 0.002159812 0.000539050 0.001399186 -0.001275449 0.001058171 0.000590021 -0.000509370 -0.001977004 -0.001188299 -0.001193815 0.000688606 0.000638801 0.002138253 0.000491564 -0.001014430 0.000345415 0.000407234 -0.000447483 0.001808409 0.000233543 0.000609410 -0.000325379 0.000712657 -0.000051290 0.000150976 0.000133157 -0.000100172 0.000870077 -0.002654218 0.001326669 0.001224616 0.002063814 -0.002007356 -0.002019032 0.000392642 0.018569081 0.004817509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1559.37419087947 -1559.37419393970 -0.000003060229 -1559.37419391276 0.000000026933 -1559.37419398117 -0.000000068406 -1559.37419398234 -0.000000001169 -1559.37419398291 -0.000000000577 -1559.37419398317 -0.000000000258 -1559.37419398288 0.000000000295 -1559.37419398313 -0.000000000255 -1559.37419398 9 1.554248857621e+03 -8.373458665683e+03 2.906125958201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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) PT67212.100S 2022-01-13T04:15:32.000 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 S F F F O N N N 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 -0.161544 -0.085890 -0.129816 -0.088720 -0.372093 0.041036 0.150883 -0.231907 0.383338 -0.736392 0.270468 0.575882 -0.600175 -0.672129 -0.584596 -0.290494 -0.016050 -0.451518 -0.444006 1.279197 -1.237687 -0.188395 0.471966 -0.295656 0.160698 0.155472 0.157146 0.149967 0.167710 0.149761 0.161751 0.146593 0.143776 0.145828 0.148982 0.144919 0.144193 0.159335 0.301290 0.202893 0.189295 0.196489 0.182972 0.205232 -0.00000 -88.87690 -24.72098 -24.71932 -24.71719 -19.10336 -14.42030 -14.36134 -14.35536 -10.44227 -10.29656 -10.23503 -10.23262 -10.21576 -10.21411 -10.20595 -10.20378 -10.19949 -10.18072 -10.17937 -10.16540 -10.15845 -10.15199 -10.14869 -10.14853 -7.96311 -5.92595 -5.92225 -5.91915 -1.32555 -1.23818 -1.23526 -1.08630 -1.05548 -0.94794 -0.88151 -0.87833 -0.82323 -0.81775 -0.77602 -0.76375 -0.74371 -0.71953 -0.70467 -0.67720 -0.67300 -0.66382 -0.62612 -0.62242 -0.60699 -0.60515 -0.59160 -0.58367 -0.56381 -0.55753 -0.54212 -0.53148 -0.50826 -0.49902 -0.49106 -0.48268 -0.48207 -0.46851 -0.46074 -0.45073 -0.44731 -0.44454 -0.43619 -0.43340 -0.43152 -0.42447 -0.42178 -0.42052 -0.41803 -0.40594 -0.40261 -0.39580 -0.39349 -0.38841 -0.37781 -0.36795 -0.36185 -0.35652 -0.34797 -0.33626 -0.33048 -0.31780 -0.31451 -0.31090 -0.29156 -0.28930 -0.28605 -0.27292 -0.25234 -0.23249 -0.03766 -0.02535 -0.02233 -0.00106 0.00940 0.01298 0.01564 0.01930 0.02390 0.03076 0.03492 0.03864 0.04094 0.04121 0.04395 0.04793 0.05207 0.05438 0.05744 0.05972 0.06237 0.06659 0.07012 0.07371 0.07481 0.07686 0.08160 0.08481 0.08967 0.09182 0.09510 0.10082 0.10486 0.10580 0.10774 0.10952 0.11280 0.11593 0.12160 0.12513 0.12896 0.13283 0.13546 0.13790 0.13830 0.14284 0.14885 0.15220 0.15254 0.15476 0.15535 0.15954 0.16259 0.16585 0.17102 0.17169 0.17502 0.17861 0.18189 0.18764 0.19075 0.19219 0.19291 0.19504 0.19680 0.19839 0.20056 0.20205 0.20933 0.21151 0.21201 0.21489 0.21697 0.21953 0.22290 0.22518 0.22732 0.22975 0.23051 0.23379 0.23774 0.23915 0.24114 0.24391 0.24921 0.25114 0.25328 0.25563 0.26015 0.26170 0.26582 0.26625 0.26955 0.27467 0.27530 0.27975 0.28193 0.28579 0.28764 0.29391 0.29567 0.29913 0.30139 0.30749 0.30964 0.31334 0.31447 0.31771 0.32380 0.32914 0.33014 0.33759 0.33780 0.34344 0.34541 0.35256 0.35367 0.36013 0.36257 0.36943 0.37121 0.37646 0.37778 0.38100 0.38684 0.39146 0.39283 0.39673 0.40482 0.41031 0.41613 0.41945 0.42557 0.43046 0.43498 0.44010 0.44570 0.45000 0.45565 0.46286 0.46674 0.47119 0.48188 0.48475 0.48903 0.48987 0.49816 0.50602 0.51094 0.51410 0.51713 0.52609 0.53362 0.53409 0.54522 0.55124 0.55986 0.56630 0.56760 0.58089 0.58329 0.58802 0.58897 0.59852 0.60426 0.61128 0.61538 0.61948 0.62558 0.63238 0.63614 0.64398 0.65226 0.65676 0.66026 0.66384 0.67485 0.67778 0.68483 0.69040 0.69531 0.69665 0.70415 0.70610 0.70827 0.71523 0.72199 0.72296 0.72539 0.73046 0.73409 0.74304 0.74930 0.75461 0.75552 0.75912 0.77277 0.77411 0.77896 0.78343 0.79062 0.79644 0.79984 0.80506 0.81091 0.81485 0.82190 0.82793 0.83336 0.84922 0.85093 0.85565 0.85805 0.86599 0.87313 0.88334 0.88659 0.89120 0.89933 0.91148 0.91650 0.92501 0.93085 0.95230 0.95985 0.96443 0.97495 0.97727 0.98873 0.99110 0.99490 1.00681 1.02021 1.02945 1.04064 1.04962 1.05424 1.06990 1.07353 1.08446 1.09874 1.10703 1.11484 1.12157 1.13206 1.13477 1.14624 1.15616 1.17082 1.17934 1.19285 1.20646 1.22017 1.23383 1.23928 1.25410 1.26144 1.28081 1.28336 1.29101 1.29857 1.30128 1.32189 1.33797 1.34795 1.36754 1.38088 1.38458 1.40515 1.41500 1.42720 1.43396 1.43741 1.43991 1.44322 1.45566 1.46036 1.46784 1.47089 1.47487 1.48359 1.48893 1.49445 1.50443 1.50649 1.52055 1.52564 1.52876 1.53012 1.54153 1.54646 1.55136 1.55353 1.55452 1.56532 1.57446 1.58035 1.58180 1.59624 1.60014 1.60501 1.61430 1.63029 1.63415 1.63847 1.64489 1.65237 1.65569 1.66039 1.66805 1.67109 1.67363 1.68132 1.68887 1.69548 1.70460 1.71467 1.72284 1.72905 1.73405 1.74653 1.75616 1.75946 1.76388 1.77374 1.77450 1.78345 1.79398 1.80481 1.80618 1.81402 1.81752 1.82675 1.85292 1.85829 1.86923 1.87580 1.87913 1.89288 1.90656 1.91402 1.92387 1.93971 1.94753 1.94963 1.97260 1.97951 1.99726 2.00984 2.01139 2.02064 2.03037 2.03646 2.05469 2.06017 2.06625 2.06700 2.07897 2.08585 2.08650 2.09951 2.11069 2.12308 2.13229 2.14299 2.15740 2.15867 2.17133 2.18254 2.19428 2.20176 2.21192 2.21613 2.22738 2.23445 2.25520 2.27793 2.28940 2.30707 2.33144 2.35254 2.35923 2.36685 2.39882 2.40380 2.42916 2.43261 2.44324 2.45961 2.46429 2.47816 2.48007 2.48359 2.49747 2.50290 2.51744 2.52925 2.53374 2.53862 2.54956 2.55124 2.56407 2.57166 2.57302 2.58459 2.59150 2.61143 2.61639 2.64329 2.65232 2.65939 2.66927 2.67146 2.69399 2.70736 2.71246 2.72351 2.73136 2.73406 2.74750 2.75467 2.76237 2.76595 2.77297 2.78399 2.79450 2.79777 2.81055 2.82194 2.82695 2.83516 2.85298 2.87918 2.88545 2.89960 2.91885 2.92186 2.93287 2.93483 2.94278 2.95888 2.96416 2.97261 3.00029 3.00575 3.01001 3.03361 3.04000 3.05379 3.07083 3.08348 3.08865 3.11700 3.14581 3.15708 3.18135 3.19541 3.20331 3.22690 3.24544 3.27876 3.31726 3.33697 3.36888 3.39107 3.39708 3.43823 3.48387 3.50785 3.52533 3.56140 3.60292 3.63143 3.66889 3.70770 3.71052 3.72930 3.74458 3.74643 3.74848 3.76817 3.77495 3.78619 3.79293 3.79612 3.81392 3.81845 3.83488 3.84080 3.84554 3.84825 3.88244 3.88618 3.91119 3.93949 3.96018 3.99891 4.00318 4.01793 4.02851 4.09817 4.12693 4.14345 4.15659 4.16772 4.17443 4.24550 4.25312 4.31111 4.31576 4.37609 4.44251 4.55330 4.73386 4.86583 4.92066 4.93123 4.98380 5.08054 5.15938 5.32379 5.44289 5.82429 6.32617 6.35573 6.37651 6.38205 6.39859 6.45209 6.48866 6.73621 6.75173 8.03705 17.32582 17.50679 17.55326 23.53735 23.62340 23.74781 23.83291 23.85134 23.88334 23.90806 23.92784 23.94437 23.95055 23.98098 24.00349 24.01204 24.10648 24.11420 24.17268 35.50205 35.57543 35.65393 50.05102 66.75342 66.77022 66.82534 189.21658 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 S F F F O N N N 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 -0.177197 -0.093733 -0.132309 -0.094381 -0.377967 0.014019 0.132606 -0.217515 0.547629 -0.728624 0.226697 0.395737 -0.568131 -0.665553 -0.599009 -0.257378 0.021506 -0.459024 -0.445586 1.344768 -1.244140 -0.206644 0.438695 -0.288060 0.156301 0.156217 0.156185 0.155311 0.169051 0.152496 0.162412 0.148124 0.144392 0.147064 0.148813 0.146252 0.145726 0.162526 0.294623 0.206415 0.193362 0.202129 0.185145 0.201048 -0.00000 -6.59198571e-02 3.30133877e+00 3.13670472e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1676 8.3912 7.9727 11.5760 -147.1504 -130.7851 -154.8540 21.9519 17.2216 7.5391 -2.8873 13.4781 -10.5908 21.9519 17.2216 7.5391 79.4058 39.9520 19.1379 35.2253 103.4064 41.6124 47.0974 11.3068 12.8456 35.5021 -8310.3960 -2117.4967 -2110.9375 262.0328 291.3082 -35.2880 73.6711 43.2719 99.6843 -1579.6215 -1671.6017 -695.4053 108.4832 116.9253 27.0060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1559.374194 4.214E-9 7.929E-6 4.4895935,-2.0242951,-2.4652985,-18.7861099,-12.7114138,3.945455 C01 [X(C16H20F3N3O1S1)] -0.5146327 3.8366331 2.3994789 -0.000001697 0.000008245 0.000005874 0.000010828 0.000004436 -0.000005260 -0.000003107 -0.000012560 -0.000012432 0.000016830 -0.000011366 -0.000006934 0.000002018 0.000009860 0.000007608 -0.000001683 0.000003106 -0.000001800 -0.000007561 -0.000005518 0.000006814 0.000019973 0.000000036 0.000006264 0.000000830 0.000003700 0.000004657 0.000002762 -0.000002184 -0.000002807 0.000001240 0.000004241 -0.000001189 0.000002200 0.000010006 0.000002461 0.000001493 -0.000007085 0.000004178 0.000000330 0.000006022 -0.000004472 -0.000006827 0.000002720 -0.000005332 -0.000001271 -0.000001971 0.000004093 0.000006694 0.000009425 -0.000005672 -0.000001273 0.000011656 0.000001936 -0.000002093 -0.000006387 0.000002949 -0.000001923 0.000004040 -0.000005658 0.000005338 -0.000027206 -0.000005014 0.000005458 -0.000014487 -0.000013030 -0.000024746 -0.000012040 0.000047196 -0.000013169 -0.000002168 -0.000006682 0.000007035 -0.000000648 0.000002035 0.000001076 0.000001208 0.000002357 -0.000001503 0.000005094 0.000001107 -0.000002433 0.000004166 -0.000004451 0.000006265 0.000001747 0.000005952 0.000002169 -0.000001561 0.000008058 0.000002128 0.000006432 0.000006729 -0.000003493 0.000001484 -0.000002086 -0.000003546 0.000001620 -0.000006085 -0.000003371 0.000005496 -0.000004963 -0.000002673 -0.000003660 -0.000002039 0.000000858 0.000001532 -0.000002310 -0.000001974 -0.000001845 -0.000008792 0.000002325 0.000007789 0.000001947 -0.000000635 -0.000001708 0.000001278 0.000000841 0.000013906 0.000002868 -0.000008600 0.000003632 -0.000005305 -0.000001064 -0.000009370 -0.000002986 -0.000003036 -0.000004601 -0.000008320 -0.000001015 -0.000005232 -0.000002742 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3164,-1.3466,2.4505;-3.0074,-2.2941,-1.7285;-3.3969,-.7973,-3.2489;-1.3732,-1.0898,-2.5124;-.8197,-1.6929,.3353;-.1511,.2118,1.4002;-3.8751,1.6187,-.1232;-3.9302,.8304,-1.2094;2.2931,-.8949,-.1659;3.4644,-.0019,-.6325;3.3671,1.4838,-.2474;2.0873,-.8187,1.3238;2.4803,-2.3438,-.6456;4.6481,2.2201,-.658;2.1352,2.1628,-.8606;1.0139,-.3192,2.0182;1.169,-.3433,3.4414;2.3665,-.8645,3.8244;-1.0014,-.5092,.6165;-2.1754,.2352,.1063;-2.913,-.0137,-1.0765;-2.8436,1.3048,.6868;-2.6733,-1.0443,-2.135;-4.8748,2.6627,.0692;1.3748,-.5182,-.6202;3.5336,-.082,-1.7248;4.3997,-.4138,-.2335;3.2794,1.5451,.8448;1.644,-2.9701,-.3268;2.5358,-2.3755,-1.7377;3.4049,-2.7768,-.2502;4.7862,2.1869,-1.7451;4.6128,3.2729,-.3594;5.5325,1.7699,-.1953;2.1621,2.0991,-1.9548;1.202,1.7052,-.5227;2.1005,3.2231,-.5895;.4096,.0077,4.1286;-.3501,1.1907,1.5585;2.747,-1.0153,4.8242;-2.6696,1.8346,1.6104;-4.8439,3.3546,-.7731;-4.6453,3.1948,.9907;-5.865,2.2113,.1404; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization penthiopyrad_2 CONF354 octanol EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] 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 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3164,-1.3466,2.4505;-3.0074,-2.2941,-1.7285;-3.3969,-.7973,-3.2489;-1.3732,-1.0898,-2.5124;-.8197,-1.6929,.3353;-.1511,.2118,1.4002;-3.8751,1.6187,-.1232;-3.9302,.8304,-1.2094;2.2931,-.8949,-.1659;3.4644,-.0019,-.6325;3.3671,1.4838,-.2474;2.0873,-.8187,1.3238;2.4803,-2.3438,-.6456;4.6481,2.2201,-.658;2.1352,2.1628,-.8606;1.0139,-.3192,2.0182;1.169,-.3433,3.4414;2.3665,-.8645,3.8244;-1.0014,-.5092,.6165;-2.1754,.2352,.1063;-2.913,-.0137,-1.0765;-2.8436,1.3048,.6868;-2.6733,-1.0443,-2.135;-4.8748,2.6627,.0692;1.3748,-.5182,-.6202;3.5336,-.082,-1.7248;4.3997,-.4138,-.2335;3.2794,1.5451,.8448;1.644,-2.9701,-.3268;2.5358,-2.3755,-1.7377;3.4049,-2.7768,-.2502;4.7862,2.1869,-1.7451;4.6128,3.2729,-.3594;5.5325,1.7699,-.1953;2.1621,2.0991,-1.9548;1.202,1.7052,-.5227;2.1005,3.2231,-.5895;.4096,.0077,4.1286;-.3501,1.1907,1.5585;2.747,-1.0153,4.8242;-2.6696,1.8346,1.6104;-4.8439,3.3546,-.7731;-4.6453,3.1948,.9907;-5.865,2.2113,.1404; Optimization penthiopyrad_2 CONF354 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 32 19 19 19 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/octanol/CONF354/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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.749 1.7385 1.3561 1.3511 1.3545 1.2302 1.4217 1.3627 1.0114 1.3432 1.3486 1.4582 1.3286 1.545 1.5058 1.5377 1.0915 1.5379 1.0974 1.0971 1.5335 1.5344 1.0974 1.3726 1.0923 1.094 1.0949 1.0963 1.0949 1.095 1.0964 1.0928 1.095 1.4318 1.361 1.0826 1.0804 1.4808 1.416 1.3883 1.4966 1.0789 1.0905 1.0886 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 92.3733 124.3132 117.0441 118.6425 112.3638 119.9125 127.722 105.1042 111.9094 110.9834 108.2223 111.8943 106.2178 107.3223 115.7685 107.8339 108.634 108.8877 108.9947 106.3145 110.1151 112.2206 107.9565 110.5583 107.8449 107.9884 121.7384 109.4817 128.7416 110.8559 110.1755 111.2747 108.2795 108.3229 107.8236 110.869 111.2043 111.3528 107.6769 107.7523 107.8198 110.6982 112.1303 110.794 107.7722 107.6982 107.567 123.8369 121.8126 114.3347 112.4256 123.333 124.2393 111.3788 120.0089 128.5996 123.2574 121.4697 115.2716 127.7644 128.6656 103.5349 111.7567 119.3028 128.9333 107.2368 121.5473 131.1987 106.4789 106.801 112.5303 106.8877 111.8019 111.9585 109.4463 108.4873 109.5625 109.7384 109.8063 109.7789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 4 177.2506 -0.6847 0.6911 179.5057 63.1947 -118.3338 -116.6707 61.8008 -2.1297 178.2792 177.7337 -1.8574 0.5885 -178.9803 -0.3611 -179.0115 179.1663 0.516 -59.314 -179.0295 61.1377 121.1901 1.4747 -118.3581 -0.59 -179.7014 -55.9769 -178.1792 66.9927 178.2397 56.0374 -58.7907 60.7239 -61.4784 -176.3065 -62.8501 114.6541 62.4324 -120.0634 179.2455 -3.2503 -179.1909 -59.3513 60.1878 55.0173 174.8569 -65.604 -61.1276 58.712 178.2511 174.7958 -61.5906 57.2956 -63.5633 60.0502 178.9365 52.0163 175.6299 -65.4839 62.286 -177.947 -57.6746 -62.2895 57.4775 177.7499 179.8553 -60.3777 59.8947 -59.3694 61.0216 -178.7824 63.9959 -175.6131 -55.4171 -178.2369 -57.8458 62.3502 179.1025 0.528 1.3538 -177.2206 -178.6249 1.8887 -0.0183 -179.5047 -0.5099 -179.1965 178.971 0.2845 -26.5965 150.8884 153.0027 -29.5125 178.362 -2.6342 0.3817 179.3855 -177.9656 0.5057 -0.0104 178.4609 -107.2905 12.4913 132.4005 73.7705 -166.4477 -46.5385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00219 0.00278 0.00288 0.00305 0.00322 0.00415 0.00532 0.00688 0.00749 0.00848 0.00972 0.01239 0.01387 0.01457 0.01571 0.01711 0.01786 0.01941 0.02796 0.03575 0.03613 0.03810 0.03871 0.04215 0.04334 0.04430 0.04538 0.04548 0.04566 0.04580 0.04675 0.04685 0.04788 0.04846 0.04916 0.05071 0.05467 0.05523 0.05903 0.05970 0.07544 0.09436 0.10385 0.10636 0.11383 0.11406 0.11808 0.11839 0.12132 0.12184 0.12442 0.13267 0.13275 0.13589 0.14048 0.14199 0.14508 0.14537 0.14872 0.15474 0.16427 0.17046 0.17818 0.17833 0.17994 0.18193 0.18846 0.19022 0.19350 0.19718 0.20084 0.22076 0.22494 0.23105 0.23190 0.23436 0.23845 0.24705 0.25681 0.25739 0.26484 0.28045 0.28389 0.28426 0.28988 0.29396 0.31281 0.32059 0.32281 0.32491 0.32547 0.32635 0.32701 0.32819 0.32873 0.32947 0.33012 0.33250 0.33421 0.33623 0.33940 0.34016 0.34059 0.34253 0.34614 0.34952 0.35857 0.36095 0.36394 0.36791 0.36933 0.37445 0.38097 0.39100 0.39739 0.42225 0.43332 0.44716 0.46508 0.47341 0.48962 0.50600 0.52314 0.55951 0.76220 Angle between quadratic step and forces= 78.74 degrees. 1 2 0.00042377 0.00000008 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 3.30504 3.28537 2.56259 2.55321 2.55966 2.32474 2.68662 2.57512 1.91125 2.53835 2.54844 2.75553 2.51065 2.91957 2.84553 2.90582 2.06265 2.90629 2.07370 2.07321 2.89798 2.89967 2.07384 2.59377 2.06418 2.06737 2.06901 2.07179 2.06907 2.06918 2.07197 2.06519 2.06916 2.70567 2.57194 2.04587 2.04159 2.79822 2.67583 2.62356 2.82819 2.03881 2.06072 2.05715 2.06086 1.61222 2.16967 2.04281 2.07070 1.96112 2.09287 2.22917 1.83441 1.95319 1.93702 1.88883 1.95292 1.85385 1.87313 2.02054 1.88206 1.89602 1.90045 1.90232 1.85554 1.92187 1.95862 1.88420 1.92961 1.88225 1.88475 2.12474 1.91082 2.24696 1.93480 1.92293 1.94211 1.88983 1.89059 1.88188 1.93503 1.94088 1.94347 1.87932 1.88063 1.88181 1.93205 1.95704 1.93372 1.88098 1.87969 1.87740 2.16136 2.12603 1.99552 1.96220 2.15257 2.16838 1.94393 2.09455 2.24449 2.15125 2.12005 2.01187 2.22991 2.24564 1.80703 1.95052 2.08223 2.25031 1.87164 2.12140 2.28985 1.85841 1.86403 1.96402 1.86554 1.95131 1.95404 1.91020 1.89346 1.91223 1.91530 1.91648 1.91600 3.09361 -0.01195 0.01206 3.13297 1.10296 -2.06531 -2.03629 1.07863 -0.03717 3.11156 3.10204 -0.03242 0.01027 -3.12379 -0.00630 -3.12434 3.12704 0.00901 -1.03523 -3.12465 1.06705 2.11517 0.02574 -2.06574 -0.01030 -3.13638 -0.97698 -3.10981 1.16924 3.11087 0.97804 -1.02609 1.05983 -1.07300 -3.07713 -1.09694 2.00109 1.08965 -2.09550 3.12843 -0.05673 -3.12747 -1.03588 1.05048 0.96023 3.05183 -1.14501 -1.06688 1.02472 3.11107 3.05076 -1.07496 1.00000 -1.10939 1.04807 3.12303 0.90786 3.06532 -1.14291 1.08710 -3.10576 -1.00661 -1.08716 1.00317 3.10232 3.13907 -1.05379 1.04536 -1.03619 1.06503 -3.12034 1.11694 -3.06503 -0.96721 -3.11082 -1.00960 1.08822 3.12593 0.00922 0.02363 -3.09308 -3.11759 0.03296 -0.00032 -3.13295 -0.00890 -3.12757 3.12363 0.00497 -0.46420 2.63350 2.67040 -0.51509 3.11300 -0.04597 0.00666 3.13087 -3.10609 0.00883 -0.00018 3.11473 -1.87257 0.21801 2.31082 1.28754 -2.90506 -0.81225 -0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00009 0.00006 0.00009 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00000 -0.00004 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00002 -0.00010 0.00008 -0.00000 -0.00002 0.00008 -0.00006 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00005 -0.00005 0.00002 0.00003 -0.00003 -0.00012 -0.00026 -0.00035 0.00010 0.00018 0.00033 0.00041 0.00010 -0.00014 -0.00005 -0.00004 0.00021 0.00021 -0.00051 -0.00047 -0.00047 -0.00078 -0.00075 -0.00074 -0.00011 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00019 0.00030 0.00019 0.00030 0.00020 0.00032 -0.00009 -0.00008 -0.00009 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 0.00019 0.00019 0.00018 0.00018 0.00019 0.00017 0.00018 0.00018 0.00017 0.00029 0.00029 0.00030 0.00030 0.00030 0.00030 0.00030 0.00030 0.00030 0.00047 0.00047 0.00048 0.00048 0.00047 0.00048 0.00049 0.00048 0.00049 -0.00001 0.00007 -0.00012 -0.00004 0.00002 0.00005 -0.00006 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00037 0.00045 0.00028 0.00036 0.00014 0.00006 0.00008 -0.00000 -0.00008 -0.00009 -0.00002 -0.00003 -0.00048 -0.00043 -0.00051 -0.00039 -0.00034 -0.00043 0.00001 -0.00001 -0.00009 0.00006 0.00009 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00000 -0.00004 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00002 -0.00010 0.00008 -0.00000 -0.00002 0.00008 -0.00006 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00005 -0.00005 0.00002 0.00003 -0.00003 -0.00012 -0.00026 -0.00035 0.00010 0.00018 0.00033 0.00041 0.00010 -0.00014 -0.00005 -0.00004 0.00021 0.00021 -0.00051 -0.00047 -0.00047 -0.00078 -0.00075 -0.00074 -0.00011 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00019 0.00030 0.00019 0.00030 0.00020 0.00032 -0.00009 -0.00008 -0.00009 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 0.00019 0.00019 0.00018 0.00018 0.00019 0.00017 0.00018 0.00018 0.00017 0.00029 0.00029 0.00030 0.00030 0.00030 0.00030 0.00030 0.00030 0.00030 0.00047 0.00047 0.00048 0.00048 0.00047 0.00048 0.00049 0.00048 0.00049 -0.00001 0.00007 -0.00012 -0.00004 0.00002 0.00005 -0.00006 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00037 0.00045 0.00028 0.00036 0.00014 0.00006 0.00008 -0.00000 -0.00008 -0.00009 -0.00002 -0.00003 -0.00048 -0.00043 -0.00051 -0.00039 -0.00034 -0.00043 3.30505 3.28535 2.56250 2.55327 2.55975 2.32472 2.68661 2.57512 1.91125 2.53833 2.54843 2.75555 2.51065 2.91957 2.84553 2.90584 2.06264 2.90630 2.07370 2.07320 2.89798 2.89969 2.07384 2.59377 2.06416 2.06736 2.06900 2.07178 2.06906 2.06917 2.07196 2.06518 2.06915 2.70565 2.57193 2.04587 2.04159 2.79820 2.67583 2.62355 2.82815 2.03881 2.06071 2.05714 2.06085 1.61222 2.16967 2.04278 2.07073 1.96109 2.09288 2.22919 1.83445 1.95321 1.93702 1.88881 1.95291 1.85386 1.87314 2.02053 1.88207 1.89603 1.90044 1.90231 1.85554 1.92188 1.95861 1.88419 1.92961 1.88226 1.88475 2.12472 1.91081 2.24699 1.93482 1.92292 1.94207 1.88983 1.89061 1.88189 1.93502 1.94087 1.94348 1.87932 1.88063 1.88181 1.93205 1.95703 1.93372 1.88098 1.87969 1.87741 2.16138 2.12602 1.99551 1.96221 2.15258 2.16836 1.94392 2.09457 2.24448 2.15123 2.12003 2.01190 2.22987 2.24567 1.80703 1.95049 2.08220 2.25037 1.87165 2.12130 2.28993 1.85840 1.86401 1.96411 1.86548 1.95131 1.95405 1.91020 1.89344 1.91223 1.91528 1.91651 1.91600 3.09365 -0.01200 0.01208 3.13299 1.10292 -2.06544 -2.03655 1.07828 -0.03707 3.11174 3.10236 -0.03201 0.01037 -3.12393 -0.00635 -3.12438 3.12725 0.00922 -1.03573 -3.12513 1.06659 2.11439 0.02499 -2.06648 -0.01040 -3.13642 -0.97701 -3.10983 1.16922 3.11085 0.97803 -1.02612 1.05981 -1.07301 -3.07715 -1.09675 2.00140 1.08984 -2.09520 3.12863 -0.05641 -3.12756 -1.03596 1.05039 0.96013 3.05173 -1.14511 -1.06700 1.02460 3.11095 3.05095 -1.07477 1.00017 -1.10921 1.04826 3.12320 0.90803 3.06550 -1.14274 1.08739 -3.10547 -1.00632 -1.08686 1.00347 3.10262 3.13936 -1.05349 1.04566 -1.03572 1.06550 -3.11986 1.11742 -3.06455 -0.96673 -3.11033 -1.00912 1.08871 3.12592 0.00929 0.02351 -3.09312 -3.11757 0.03301 -0.00038 -3.13298 -0.00888 -3.12756 3.12362 0.00494 -0.46383 2.63395 2.67068 -0.51473 3.11315 -0.04591 0.00674 3.13087 -3.10616 0.00874 -0.00020 3.11470 -1.87305 0.21759 2.31032 1.28714 -2.90540 -0.81268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001871 0.000424 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.581787e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 680 A 656 A 656 1038 680 94 94 2353.7574270366 44 44 44 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 -0.0495479486 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.638847 0.000000 8.823452 2.168832 0.000000 6.832904 2.176114 2.173351 0.000000 4.658470 3.067014 4.504481 2.962988 0.000000 3.944053 4.922046 5.759103 4.300702 2.282320 0.000000 8.193571 4.317412 3.979405 4.393641 4.529066 4.262394 0.000000 8.405232 3.299070 2.663334 3.453058 4.292859 4.634030 1.343238 0.000000 2.845514 5.700411 6.472268 4.357242 3.252303 3.106674 6.660789 6.541777 0.000000 3.366751 6.952645 7.386168 5.302801 4.706302 4.153215 7.533501 7.463619 1.544970 0.000000 3.910544 7.556487 7.743662 5.850158 5.287723 4.087770 7.244477 7.389369 2.611153 1.537941 0.000000 1.748952 6.119594 7.140494 5.173496 3.192516 2.465423 6.601888 6.734046 1.505788 2.527938 3.067203 0.000000 3.358432 5.593720 6.611366 4.461678 3.503635 4.200034 7.507647 7.175501 1.537694 2.540254 3.949112 2.521654 0.000000 4.915060 8.951570 8.974376 7.116903 6.796680 5.594781 8.561083 8.707602 3.935872 2.517784 1.533546 4.440640 5.052580 0.000000 4.967305 6.860282 6.713453 5.061316 5.002755 3.760877 6.079731 6.219800 3.139496 2.550424 1.534442 3.696302 4.524848 2.521693 0.000000 2.558116 5.840286 6.886675 5.178676 2.842792 1.421696 5.678326 6.015278 2.595796 3.623786 3.731092 1.372563 3.653074 5.178567 3.962919 0.000000 2.569043 6.926397 8.112512 6.516695 3.927342 2.493444 6.480593 7.000647 3.818435 4.688492 4.666553 2.356588 4.735457 5.956540 5.071540 1.431778 0.000000 1.738541 7.858566 9.124296 7.361470 4.797095 3.656992 7.791462 8.237742 3.991139 4.670500 4.805719 2.516581 4.709798 5.900219 5.582701 2.321447 1.361014 0.000000 4.765328 3.564977 4.556615 3.203988 1.230199 1.362693 3.651436 3.702212 3.408029 4.664827 4.878711 3.183756 4.132895 6.402348 4.377116 2.462188 3.566211 4.664714 0.000000 6.177161 3.233584 3.716903 3.042510 2.368114 2.402584 2.203567 2.272611 4.617190 5.692905 5.692370 4.556723 5.375100 7.147303 4.819906 3.759584 4.758378 5.971793 1.480753 0.000000 7.281572 2.373617 2.359517 2.364450 3.032240 3.716541 2.121191 1.328577 5.358019 6.392786 6.509146 5.604656 5.890811 7.895226 5.501608 5.009088 6.097706 7.253641 2.601113 1.415987 0.000000 6.934407 4.337328 4.496062 4.258084 3.633976 2.992139 1.348577 2.236385 5.652517 6.575612 6.283086 5.406356 6.590197 7.666276 5.283834 4.392061 5.138513 6.457158 2.586287 1.388330 2.202873 0.000000 7.549437 1.356064 1.351102 1.354513 3.155711 4.520661 3.547303 2.439524 5.344538 6.404268 6.814708 5.888728 5.519586 8.151072 5.918683 5.600896 6.808065 7.806771 3.263766 2.628369 1.496613 3.675556 0.000000 9.425544 5.593591 5.016450 5.745168 5.956981 5.485568 1.458164 2.425697 8.005598 8.782609 8.331760 7.884471 8.925931 9.560853 7.089018 6.882379 7.545510 8.886990 5.036179 3.630520 3.510631 2.520152 4.842167 0.000000 3.726246 4.856550 5.455049 3.385104 2.666199 2.634971 5.689891 5.505394 1.091509 2.152436 2.848892 2.092095 2.134332 4.267797 2.797072 2.670369 4.070498 4.567003 2.678782 3.701266 4.341398 4.777700 4.354125 7.046326 0.000000 4.367979 6.904948 7.132088 5.070776 5.078378 4.840290 7.768252 7.536999 2.151645 1.097357 2.159190 3.453702 2.718442 2.771190 2.782295 4.518287 5.687582 5.724316 5.121547 6.003822 6.479416 6.957530 6.294399 9.025075 2.463892 0.000000 3.040927 7.786889 8.368202 6.243134 5.403833 4.875405 8.521422 8.478644 2.161877 1.097094 2.160375 2.817072 2.752988 2.679396 3.487058 4.067223 4.893533 4.561061 5.468380 6.615744 7.371925 7.501006 7.351178 9.776071 3.051262 1.756185 0.000000 3.307852 7.802913 8.174257 6.313530 5.248520 3.722134 7.220017 7.530521 2.819223 2.147156 1.097429 2.690365 4.240720 2.141861 2.144515 3.159889 3.842136 3.939224 4.753665 5.658256 6.668333 6.129716 7.142721 8.266851 3.167177 3.052044 2.501021 0.000000 3.625670 4.904852 6.218591 4.173233 2.852959 4.040936 7.180457 6.804047 2.180281 3.495268 4.776206 2.747591 1.092315 6.005978 5.183825 3.594867 4.617831 4.710391 3.734195 5.004928 5.483437 6.280151 5.061342 8.624350 2.483970 3.723692 3.759908 4.943086 0.000000 4.382786 5.543879 6.322368 4.187340 4.002870 4.874451 7.724032 7.236523 2.172959 2.778021 4.219756 3.463759 1.094004 5.171719 4.639587 4.544414 5.728967 5.766209 4.640897 5.693164 5.975342 6.954228 5.391189 9.141426 2.458958 2.501183 3.095964 4.753299 1.771899 0.000000 3.057305 6.598167 7.692533 5.549181 4.400547 4.929585 8.504988 8.230189 2.187461 2.801708 4.260785 2.836860 1.094872 5.165348 5.136532 4.111264 4.954714 4.619320 5.030807 6.351296 6.944962 7.522028 6.595288 9.911763 3.059298 3.074564 2.563950 4.460294 1.773088 1.768856 0.000000 5.678865 8.990006 8.839132 7.018831 7.127909 6.178254 8.830133 8.837573 4.266938 2.788582 2.179816 5.073046 5.201301 1.096344 2.794792 5.888424 6.810739 6.796017 6.807533 7.463292 8.035353 8.056445 8.138573 9.841373 4.496755 2.591766 3.032837 3.064370 6.203170 5.087205 5.364813 0.000000 5.560200 9.535930 9.437790 7.713724 7.392822 5.929672 8.650815 8.925892 4.773742 3.481089 2.182936 5.094312 6.014703 1.094905 2.760836 5.613203 6.275542 6.298224 6.839277 7.451461 8.243401 7.782427 8.653217 9.516871 4.992509 3.779431 3.694944 2.492638 6.912967 6.173966 6.170065 1.769120 0.000000 4.650144 9.581063 9.780052 7.825329 7.254147 6.105410 9.409040 9.563127 4.194704 2.758207 2.184836 4.569181 5.142118 1.094960 3.484021 5.448049 6.060600 5.755105 6.967404 7.864953 8.676597 8.435215 8.889128 10.448823 4.764687 3.124812 2.460325 2.491740 6.132271 5.342605 5.020199 1.770015 1.769612 0.000000 5.710727 6.787917 6.400531 4.793632 5.339963 4.490967 6.327187 6.267497 3.490157 2.803371 2.178526 4.389585 4.642717 2.806489 1.096439 4.790788 6.005883 6.498014 4.839701 5.151345 5.567042 5.715447 5.770145 7.343839 3.041652 2.586712 3.779472 3.064838 5.349361 4.495461 5.312710 2.633913 3.151064 3.816251 0.000000 4.756480 5.930269 5.902987 4.289908 4.046075 2.785407 5.093531 5.251351 2.842199 2.836327 2.193688 3.250117 4.247768 3.486944 1.092849 3.254190 4.462189 5.182314 3.325104 3.736781 4.493852 4.241492 5.017711 6.180177 2.232279 3.174163 3.846909 2.492197 4.700223 4.461821 5.001551 3.817427 3.757362 4.343286 1.768611 0.000000 5.621604 7.604424 7.311439 5.862190 5.792204 4.253968 6.204748 6.517536 4.144135 3.501822 2.178616 4.471776 5.580081 2.738782 1.094953 4.530863 5.462141 6.021768 5.000585 5.262583 5.987390 5.454630 6.586940 7.028689 3.811142 3.777012 4.317360 2.502523 6.215492 5.731660 6.149405 3.101945 2.523350 3.747740 1.769475 1.765098 0.000000 3.619342 7.160928 8.340512 6.963139 4.334990 2.792887 6.247506 6.928550 4.775436 5.656828 5.484014 3.371116 5.710471 6.765442 5.702057 2.219373 1.082626 2.163916 3.820017 4.786707 6.175164 4.910320 7.059926 7.173039 4.874276 6.635420 5.926677 4.624102 5.499154 6.679349 5.991578 7.642260 6.962054 6.931436 6.667312 5.014337 5.954699 0.000000 4.547187 5.478098 6.028774 4.777004 3.167350 1.011392 3.928981 4.539644 3.782776 4.557717 4.142941 3.167595 5.036005 5.563624 3.601801 2.086070 2.864626 4.091209 2.049664 2.520647 3.868113 2.643948 4.902463 4.985758 3.262217 5.242329 5.324027 3.715860 4.984244 5.649010 5.754339 6.187668 5.713456 6.165638 4.413533 2.646645 3.840506 2.929532 0.000000 2.463427 8.814005 10.147449 8.414743 5.773330 4.650730 8.675696 9.186801 5.012197 5.596192 5.687788 3.567476 5.635118 6.643559 6.541499 3.370756 2.203230 1.080364 5.657907 6.932032 8.237565 7.331860 8.821050 9.707251 5.636604 6.661741 5.354712 4.761807 5.618734 6.704733 5.411608 7.587409 6.981345 6.380531 7.483130 6.194967 6.905850 2.644653 5.012383 0.000000 6.830689 5.320569 5.573916 5.218302 4.182273 3.003414 2.122535 3.247898 5.935793 6.784503 6.325822 5.454398 7.004970 7.670939 5.412914 4.286427 4.778110 6.127716 3.043661 2.250480 3.270347 1.078892 4.723985 2.814960 5.183489 7.299065 7.643933 6.005023 6.741283 7.485441 7.850264 8.183704 7.680017 8.398738 6.010527 4.422257 5.433380 4.377237 2.407818 6.913090 0.000000 9.954048 6.016057 5.045884 5.901138 6.549775 6.051624 2.091450 2.719620 8.328402 8.961742 8.437753 8.357899 9.280647 9.560200 7.080628 7.456659 8.221347 9.535555 5.623517 4.198165 3.894356 3.214699 5.090804 1.090486 7.327607 9.104782 9.996723 8.478133 9.071550 9.392790 10.291221 9.749163 9.466088 10.512528 7.214991 6.271825 6.948023 7.926364 5.505706 10.394634 3.566379 0.000000 9.281392 6.340709 5.955592 6.429337 6.241345 5.409582 2.077970 3.307856 8.136586 8.866830 8.286028 7.845194 9.172067 9.488691 7.104028 6.740220 7.233926 8.583274 5.209330 3.954960 4.191543 2.628815 5.623935 1.088595 7.254167 9.219810 9.814862 8.095855 8.904872 9.489012 10.099773 9.871854 9.356360 10.345216 7.497809 6.220942 6.928454 6.749515 4.773642 9.331020 2.477407 1.782141 0.000000 10.114032 5.653111 5.160494 6.173464 6.382485 6.183333 2.092961 2.733565 8.734792 9.619431 9.268819 8.591900 9.539937 10.543379 8.062730 7.566310 8.179183 9.528349 5.593048 4.185621 3.891852 3.201454 5.095476 1.090562 7.774567 9.852500 10.601624 9.195627 9.135134 9.754026 10.533998 10.816844 10.543325 11.410957 8.296824 7.116091 8.062610 7.754466 5.785066 10.320685 3.537410 1.784492 1.782646 0.000000 C16H20F3N3OS 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 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.007,.8646,-1.2374;3.2713,-1.2607,-2.1657;4.2397,-2.1734,-.4531;2.0719,-2.1912,-.6064;.5655,.1095,-1.7096;-.2947,1.3476,.0039;3.8064,1.4377,1.1618;4.1685,.2635,.6192;-2.1453,-1.1156,-.3951;-3.0347,-1.6876,.7313;-2.9753,-.9408,2.0745;-2.442,.3362,-.6628;-2.2554,-1.968,-1.6702;-3.9966,-1.5335,3.053;-1.5686,-.9594,2.687;-1.6306,1.4273,-.4759;-2.2511,2.6823,-.776;-3.5388,2.5383,-1.1925;.7194,.7131,-.6487;2.0416,.7873,.0137;3.1128,-.1338,-.0827;2.5464,1.7881,.8329;3.1726,-1.4324,-.8242;4.7505,2.1774,1.9912;-1.106,-1.1584,-.0643;-2.7419,-2.7328,.8927;-4.0739,-1.7094,.3805;-3.2519,.1054,1.8924;-1.615,-1.5701,-2.4605;-1.9467,-2.9971,-1.4639;-3.2848,-1.9951,-2.0422;-3.7673,-2.5837,3.2683;-3.9948,-.991,4.004;-5.0116,-1.4903,2.6445;-1.2342,-1.9894,2.8588;-.8324,-.4728,2.0424;-1.5576,-.4407,3.6513;-1.7424,3.6338,-.6872;-.097,1.7934,.89;-4.239,3.3035,-1.4948;2.1098,2.713,1.1763;5.046,1.5623,2.8417;4.2625,3.0839,2.345;5.6294,2.4379,1.4004; 0.3240705 0.1254845 0.1212054 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= 656 RedAO= T EigKep= 1.25D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 7.03D-07 NBFU= 654 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= 670 670 670 670 670 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.37419398284 -1559.37419398 1 1.554248856145e+03 -8.373458663390e+03 2.906125957384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13645 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.26D-14 1.00D-09 XBig12= 2.47D+02 5.91D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.26D-14 1.00D-09 XBig12= 5.72D+01 1.61D+00. 132 vectors produced by pass 2 Test12= 5.26D-14 1.00D-09 XBig12= 7.54D-01 9.75D-02. 132 vectors produced by pass 3 Test12= 5.26D-14 1.00D-09 XBig12= 3.40D-03 4.63D-03. 132 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 9.21D-06 2.04D-04. 114 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 1.69D-08 7.51D-06. 46 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 2.53D-11 3.95D-07. 3 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 3.67D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 823 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.181 -0.802 312.433 32.553 18.754 266.225 382.724 -2.150 355.798 37.821 27.287 296.612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43064.900S 2022-01-13T05:45:23.000 -88.87690 -24.72098 -24.71932 -24.71719 -19.10336 -14.42030 -14.36134 -14.35536 -10.44227 -10.29656 -10.23503 -10.23262 -10.21576 -10.21411 -10.20595 -10.20378 -10.19949 -10.18072 -10.17937 -10.16540 -10.15845 -10.15199 -10.14869 -10.14853 -7.96311 -5.92595 -5.92225 -5.91915 -1.32555 -1.23818 -1.23526 -1.08630 -1.05548 -0.94794 -0.88151 -0.87833 -0.82323 -0.81775 -0.77602 -0.76375 -0.74371 -0.71953 -0.70467 -0.67720 -0.67300 -0.66382 -0.62612 -0.62242 -0.60699 -0.60515 -0.59160 -0.58367 -0.56381 -0.55753 -0.54212 -0.53148 -0.50826 -0.49902 -0.49106 -0.48268 -0.48207 -0.46851 -0.46074 -0.45073 -0.44731 -0.44454 -0.43619 -0.43340 -0.43152 -0.42447 -0.42178 -0.42052 -0.41803 -0.40594 -0.40261 -0.39580 -0.39349 -0.38841 -0.37781 -0.36795 -0.36185 -0.35652 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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 S F F F O N N N 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 -0.177197 -0.093733 -0.132309 -0.094381 -0.377967 0.014019 0.132606 -0.217515 0.547629 -0.728624 0.226697 0.395737 -0.568131 -0.665553 -0.599009 -0.257377 0.021507 -0.459024 -0.445586 1.344768 -1.244140 -0.206644 0.438695 -0.288060 0.156301 0.156217 0.156185 0.155311 0.169051 0.152496 0.162412 0.148124 0.144392 0.147064 0.148813 0.146252 0.145726 0.162526 0.294623 0.206415 0.193362 0.202129 0.185145 0.201048 -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 S F F F O N N N C C C C C C C C C C C C C C C C -0.177197 -0.093733 -0.132309 -0.094381 -0.377967 0.308641 0.132606 -0.217515 0.703930 -0.416222 0.382008 0.395737 -0.084172 -0.225973 -0.158218 -0.257377 0.184032 -0.252609 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Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] 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 0 339.2509095999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/octa #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 penthiopyrad_2 CONF354 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 32 19 19 19 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 680 A 656 A 656 1038 680 94 94 2353.7574270366 44 44 44 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 -0.0495479486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.638847 0.000000 8.823452 2.168832 0.000000 6.832904 2.176114 2.173351 0.000000 4.658470 3.067014 4.504481 2.962988 0.000000 3.944053 4.922046 5.759103 4.300702 2.282320 0.000000 8.193571 4.317412 3.979405 4.393641 4.529066 4.262394 0.000000 8.405232 3.299070 2.663334 3.453058 4.292859 4.634030 1.343238 0.000000 2.845514 5.700411 6.472268 4.357242 3.252303 3.106674 6.660789 6.541777 0.000000 3.366751 6.952645 7.386168 5.302801 4.706302 4.153215 7.533501 7.463619 1.544970 0.000000 3.910544 7.556487 7.743662 5.850158 5.287723 4.087770 7.244477 7.389369 2.611153 1.537941 0.000000 1.748952 6.119594 7.140494 5.173496 3.192516 2.465423 6.601888 6.734046 1.505788 2.527938 3.067203 0.000000 3.358432 5.593720 6.611366 4.461678 3.503635 4.200034 7.507647 7.175501 1.537694 2.540254 3.949112 2.521654 0.000000 4.915060 8.951570 8.974376 7.116903 6.796680 5.594781 8.561083 8.707602 3.935872 2.517784 1.533546 4.440640 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0.000000 C16H20F3N3OS 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 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.007,.8646,-1.2374;3.2713,-1.2607,-2.1657;4.2397,-2.1734,-.4531;2.0719,-2.1912,-.6064;.5655,.1095,-1.7096;-.2947,1.3476,.0039;3.8064,1.4377,1.1618;4.1685,.2635,.6192;-2.1453,-1.1156,-.3951;-3.0347,-1.6876,.7313;-2.9753,-.9408,2.0745;-2.442,.3362,-.6628;-2.2554,-1.968,-1.6702;-3.9966,-1.5335,3.053;-1.5686,-.9594,2.687;-1.6306,1.4273,-.4759;-2.2511,2.6823,-.776;-3.5388,2.5383,-1.1925;.7194,.7131,-.6487;2.0416,.7873,.0137;3.1128,-.1338,-.0827;2.5464,1.7881,.8329;3.1726,-1.4324,-.8242;4.7505,2.1774,1.9912;-1.106,-1.1584,-.0643;-2.7419,-2.7328,.8927;-4.0739,-1.7094,.3805;-3.2519,.1054,1.8924;-1.615,-1.5701,-2.4605;-1.9467,-2.9971,-1.4639;-3.2848,-1.9951,-2.0422;-3.7673,-2.5837,3.2683;-3.9948,-.991,4.004;-5.0116,-1.4903,2.6445;-1.2342,-1.9894,2.8588;-.8324,-.4728,2.0424;-1.5576,-.4407,3.6513;-1.7424,3.6338,-.6872;-.097,1.7934,.89;-4.239,3.3035,-1.4948;2.1098,2.713,1.1763;5.046,1.5623,2.8417;4.2625,3.0839,2.345;5.6294,2.4379,1.4004; 0.3240705 0.1254845 0.1212054 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= 656 RedAO= T EigKep= 1.25D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 7.03D-07 NBFU= 654 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= 670 670 670 670 670 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.37419398305 -1559.37419398 1 1.554248857567e+03 -8.373458663024e+03 2.906125955596e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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. PT345.400S 2022-01-13T05:46:07.000 -88.87690 -24.72098 -24.71932 -24.71719 -19.10336 -14.42030 -14.36134 -14.35536 -10.44227 -10.29656 -10.23503 -10.23262 -10.21576 -10.21411 -10.20595 -10.20378 -10.19949 -10.18072 -10.17937 -10.16540 -10.15845 -10.15199 -10.14869 -10.14853 -7.96311 -5.92595 -5.92225 -5.91915 -1.32555 -1.23818 -1.23526 -1.08630 -1.05548 -0.94794 -0.88151 -0.87833 -0.82323 -0.81775 -0.77602 -0.76375 -0.74371 -0.71953 -0.70467 -0.67720 -0.67300 -0.66382 -0.62612 -0.62242 -0.60699 -0.60515 -0.59160 -0.58367 -0.56381 -0.55753 -0.54212 -0.53148 -0.50826 -0.49902 -0.49106 -0.48268 -0.48207 -0.46851 -0.46074 -0.45073 -0.44731 -0.44454 -0.43619 -0.43340 -0.43152 -0.42447 -0.42178 -0.42052 -0.41803 -0.40594 -0.40261 -0.39580 -0.39349 -0.38841 -0.37781 -0.36795 -0.36185 -0.35652 -0.34797 -0.33626 -0.33048 -0.31780 -0.31451 -0.31090 -0.29156 -0.28930 -0.28605 -0.27292 -0.25234 -0.23249 -0.03766 -0.02535 -0.02233 -0.00106 0.00940 0.01298 0.01564 0.01930 0.02390 0.03076 0.03492 0.03864 0.04094 0.04121 0.04395 0.04793 0.05207 0.05438 0.05744 0.05972 0.06237 0.06659 0.07012 0.07371 0.07481 0.07686 0.08160 0.08481 0.08967 0.09182 0.09510 0.10082 0.10486 0.10580 0.10774 0.10952 0.11280 0.11593 0.12160 0.12513 0.12896 0.13283 0.13546 0.13790 0.13830 0.14284 0.14885 0.15220 0.15254 0.15476 0.15535 0.15954 0.16259 0.16585 0.17102 0.17169 0.17502 0.17861 0.18189 0.18764 0.19075 0.19219 0.19291 0.19504 0.19680 0.19839 0.20056 0.20205 0.20933 0.21151 0.21201 0.21489 0.21697 0.21953 0.22290 0.22518 0.22732 0.22975 0.23051 0.23379 0.23774 0.23915 0.24114 0.24391 0.24921 0.25114 0.25328 0.25563 0.26015 0.26170 0.26582 0.26625 0.26955 0.27467 0.27530 0.27975 0.28193 0.28579 0.28764 0.29391 0.29567 0.29913 0.30139 0.30749 0.30964 0.31334 0.31447 0.31771 0.32380 0.32914 0.33014 0.33759 0.33780 0.34344 0.34541 0.35256 0.35367 0.36013 0.36257 0.36943 0.37121 0.37646 0.37778 0.38100 0.38684 0.39146 0.39283 0.39673 0.40482 0.41031 0.41613 0.41945 0.42557 0.43046 0.43498 0.44010 0.44570 0.45000 0.45565 0.46286 0.46674 0.47119 0.48188 0.48475 0.48903 0.48987 0.49816 0.50602 0.51094 0.51410 0.51713 0.52609 0.53362 0.53409 0.54522 0.55124 0.55986 0.56630 0.56760 0.58089 0.58329 0.58802 0.58897 0.59852 0.60426 0.61128 0.61538 0.61948 0.62558 0.63238 0.63614 0.64398 0.65226 0.65676 0.66026 0.66384 0.67485 0.67778 0.68483 0.69040 0.69531 0.69665 0.70415 0.70610 0.70827 0.71523 0.72199 0.72296 0.72539 0.73046 0.73409 0.74304 0.74931 0.75461 0.75552 0.75912 0.77277 0.77411 0.77896 0.78343 0.79062 0.79644 0.79984 0.80506 0.81091 0.81485 0.82190 0.82793 0.83336 0.84922 0.85093 0.85565 0.85805 0.86599 0.87313 0.88334 0.88659 0.89120 0.89933 0.91148 0.91650 0.92501 0.93085 0.95230 0.95985 0.96443 0.97495 0.97727 0.98873 0.99110 0.99490 1.00681 1.02021 1.02945 1.04064 1.04962 1.05424 1.06990 1.07353 1.08446 1.09874 1.10703 1.11484 1.12157 1.13206 1.13477 1.14624 1.15616 1.17082 1.17934 1.19285 1.20646 1.22017 1.23383 1.23928 1.25410 1.26144 1.28081 1.28336 1.29101 1.29857 1.30128 1.32189 1.33797 1.34795 1.36754 1.38088 1.38458 1.40515 1.41500 1.42720 1.43396 1.43741 1.43991 1.44322 1.45566 1.46036 1.46784 1.47089 1.47487 1.48359 1.48893 1.49445 1.50443 1.50649 1.52055 1.52564 1.52876 1.53012 1.54153 1.54646 1.55136 1.55353 1.55452 1.56532 1.57446 1.58035 1.58180 1.59624 1.60014 1.60501 1.61430 1.63029 1.63415 1.63847 1.64489 1.65237 1.65569 1.66039 1.66805 1.67109 1.67363 1.68132 1.68887 1.69548 1.70460 1.71467 1.72284 1.72905 1.73405 1.74653 1.75616 1.75946 1.76388 1.77374 1.77450 1.78345 1.79398 1.80482 1.80618 1.81402 1.81752 1.82675 1.85292 1.85829 1.86923 1.87580 1.87913 1.89288 1.90656 1.91402 1.92387 1.93971 1.94753 1.94963 1.97260 1.97951 1.99726 2.00984 2.01139 2.02064 2.03037 2.03646 2.05469 2.06017 2.06625 2.06700 2.07897 2.08585 2.08650 2.09951 2.11069 2.12308 2.13229 2.14299 2.15740 2.15867 2.17133 2.18254 2.19428 2.20176 2.21192 2.21613 2.22738 2.23445 2.25520 2.27793 2.28940 2.30707 2.33144 2.35254 2.35923 2.36685 2.39882 2.40380 2.42916 2.43261 2.44324 2.45961 2.46429 2.47816 2.48007 2.48359 2.49747 2.50290 2.51744 2.52925 2.53374 2.53862 2.54956 2.55124 2.56407 2.57166 2.57302 2.58459 2.59150 2.61143 2.61639 2.64329 2.65232 2.65939 2.66927 2.67146 2.69399 2.70736 2.71246 2.72351 2.73136 2.73406 2.74750 2.75467 2.76237 2.76595 2.77297 2.78399 2.79450 2.79777 2.81055 2.82194 2.82695 2.83516 2.85298 2.87918 2.88545 2.89960 2.91885 2.92186 2.93287 2.93483 2.94278 2.95888 2.96416 2.97261 3.00029 3.00575 3.01001 3.03361 3.04000 3.05379 3.07083 3.08348 3.08865 3.11700 3.14581 3.15708 3.18135 3.19541 3.20331 3.22690 3.24544 3.27876 3.31726 3.33697 3.36888 3.39107 3.39708 3.43823 3.48387 3.50785 3.52533 3.56140 3.60292 3.63143 3.66889 3.70770 3.71052 3.72930 3.74458 3.74643 3.74848 3.76817 3.77495 3.78619 3.79293 3.79612 3.81392 3.81845 3.83488 3.84080 3.84554 3.84825 3.88244 3.88618 3.91119 3.93949 3.96018 3.99890 4.00318 4.01793 4.02851 4.09817 4.12693 4.14345 4.15659 4.16772 4.17443 4.24550 4.25312 4.31111 4.31576 4.37609 4.44251 4.55330 4.73386 4.86583 4.92066 4.93123 4.98380 5.08054 5.15938 5.32379 5.44289 5.82429 6.32617 6.35573 6.37651 6.38205 6.39859 6.45209 6.48866 6.73621 6.75173 8.03705 17.32582 17.50679 17.55326 23.53735 23.62340 23.74781 23.83291 23.85134 23.88334 23.90806 23.92784 23.94437 23.95055 23.98098 24.00349 24.01204 24.10648 24.11420 24.17268 35.50205 35.57543 35.65393 50.05102 66.75342 66.77022 66.82534 189.21658 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 S F F F O N N N 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 -0.177197 -0.093733 -0.132309 -0.094381 -0.377967 0.014019 0.132606 -0.217515 0.547629 -0.728624 0.226697 0.395737 -0.568131 -0.665553 -0.599009 -0.257378 0.021506 -0.459024 -0.445585 1.344769 -1.244140 -0.206644 0.438695 -0.288060 0.156301 0.156217 0.156185 0.155311 0.169051 0.152496 0.162412 0.148124 0.144392 0.147064 0.148813 0.146252 0.145726 0.162526 0.294623 0.206415 0.193362 0.202129 0.185145 0.201048 -0.00000 -0.1676 8.3912 7.9727 11.5760 -147.1504 -130.7851 -154.8540 21.9519 17.2216 7.5391 -2.8873 13.4781 -10.5908 21.9519 17.2216 7.5391 79.4058 39.9520 19.1379 35.2253 103.4064 41.6124 47.0974 11.3068 12.8456 35.5021 -8310.3960 -2117.4967 -2110.9375 262.0327 291.3082 -35.2880 73.6711 43.2719 99.6843 -1579.6216 -1671.6017 -695.4053 108.4832 116.9253 27.0060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-01-13T00:00:00.000 0 Wavefunction penthiopyrad_2 CONF354 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.374194 RMSD=4.789e-09 Dipole=-0.5146322,3.8366327,2.3994784 Quadrupole=4.4895968,-2.0242946,-2.4653022,-18.7861108,-12.7114126,3.9454543 PG=C01 [X(C16H20F3N3O1S1)] 0 3.3163942993 -1.346644236 2.4504790754 0 -3.0074244427 -2.2941187483 -1.7284677039 0 -3.3969417119 -0.797299124 -3.2488753594 0 -1.3732124894 -1.0898499841 -2.5124056005 0 -0.8197056554 -1.6929091203 0.335268251 0 -0.151111099 0.2118133497 1.4001611403 0 -3.8750902178 1.6187180591 -0.1231912631 0 -3.9302191204 0.8304443439 -1.2094113103 0 2.2930713052 -0.8948576004 -0.1659399451 0 3.4643695338 -0.0019447617 -0.6325221256 0 3.3670658318 1.4838031546 -0.2473635916 0 2.0873119332 -0.818690417 1.3237780359 0 2.480253922 -2.3437893278 -0.6455892368 0 4.6480807866 2.2200840028 -0.6580382446 0 2.1351875316 2.1627574183 -0.8605586784 0 1.0139018498 -0.3192058696 2.0182096038 0 1.1689621294 -0.3433161688 3.4413619738 0 2.3664704258 -0.8644759172 3.8244083854 0 -1.0014192618 -0.5091549837 0.6165079723 0 -2.1754064908 0.235201541 0.1062944178 0 -2.9129688105 -0.0137461389 -1.076518234 0 -2.843602655 1.3047619855 0.686823528 0 -2.6732809469 -1.0443141294 -2.1349739104 0 -4.874797562 2.662666289 0.069159003 0 1.374802905 -0.5182192072 -0.6201637096 0 3.5335768681 -0.0819730565 -1.7247667509 0 4.3996583739 -0.4137688774 -0.2334587241 0 3.2793602251 1.545140159 0.8448338495 0 1.6440194321 -2.9700659706 -0.3267763103 0 2.5358497128 -2.3755054182 -1.7377197032 0 3.4048817809 -2.7768126372 -0.2502433102 0 4.78618488 2.186905383 -1.7451434329 0 4.6128188814 3.2728722935 -0.3593565318 0 5.5324589023 1.7699217821 -0.1952558779 0 2.1620982449 2.0991283799 -1.9548190833 0 1.2020144518 1.7052260923 -0.5226650993 0 2.100483095 3.2230708921 -0.5895360354 0 0.4095839532 0.0076584605 4.1285594747 0 -0.3500682971 1.1907275015 1.5584552598 0 2.7470478958 -1.0153451143 4.8242012491 0 -2.6696232594 1.8345829777 1.6104191244 0 -4.8438683965 3.3545763046 -0.7731370864 0 -4.6452995688 3.1947949409 0.9906842816 0 -5.8650149276 2.2113214076 0.1404490542 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] 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 0 339.2509095999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/octa #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 penthiopyrad_2 CONF354 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 32 19 19 19 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 680 A 656 A 656 1038 680 94 94 2353.7574270366 44 44 44 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 -0.0495479486 PCM SMD-Coulomb. 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0.000000 C16H20F3N3OS 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 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.007,.8646,-1.2374;3.2713,-1.2607,-2.1657;4.2397,-2.1734,-.4531;2.0719,-2.1912,-.6064;.5655,.1095,-1.7096;-.2947,1.3476,.0039;3.8064,1.4377,1.1618;4.1685,.2635,.6192;-2.1453,-1.1156,-.3951;-3.0347,-1.6876,.7313;-2.9753,-.9408,2.0745;-2.442,.3362,-.6628;-2.2554,-1.968,-1.6702;-3.9966,-1.5335,3.053;-1.5686,-.9594,2.687;-1.6306,1.4273,-.4759;-2.2511,2.6823,-.776;-3.5388,2.5383,-1.1925;.7194,.7131,-.6487;2.0416,.7873,.0137;3.1128,-.1338,-.0827;2.5464,1.7881,.8329;3.1726,-1.4324,-.8242;4.7505,2.1774,1.9912;-1.106,-1.1584,-.0643;-2.7419,-2.7328,.8927;-4.0739,-1.7094,.3805;-3.2519,.1054,1.8924;-1.615,-1.5701,-2.4605;-1.9467,-2.9971,-1.4639;-3.2848,-1.9951,-2.0422;-3.7673,-2.5837,3.2683;-3.9948,-.991,4.004;-5.0116,-1.4903,2.6445;-1.2342,-1.9894,2.8588;-.8324,-.4728,2.0424;-1.5576,-.4407,3.6513;-1.7424,3.6338,-.6872;-.097,1.7934,.89;-4.239,3.3035,-1.4948;2.1098,2.713,1.1763;5.046,1.5623,2.8417;4.2625,3.0839,2.345;5.6294,2.4379,1.4004; 0.3240705 0.1254845 0.1212054 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= 656 RedAO= T EigKep= 1.25D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 7.03D-07 NBFU= 654 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= 670 670 670 670 670 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.37419398305 -1559.37419398 1 1.554248857567e+03 -8.373458663024e+03 2.906125955596e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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 4.6290 267.84 0.0660 0.000 94 95 0.69611 -1559.20408239 2 Singlet-A 5.0913 243.52 0.0981 0.000 90 95 -0.14560 91 95 -0.23974 92 95 0.34912 93 95 0.47951 94 96 0.12130 94 97 -0.16123 3 Singlet-A 5.1440 241.03 0.0222 0.000 93 95 -0.10567 94 96 0.68787 4 Singlet-A 5.1919 238.80 0.0703 0.000 90 95 -0.13898 91 95 -0.23088 92 95 0.27233 93 95 -0.17499 93 97 0.12131 94 97 0.53270 5 Singlet-A 5.3006 233.91 0.1152 0.000 90 95 0.11114 91 95 0.18498 92 95 -0.24038 93 95 0.46734 94 97 0.38188 6 Singlet-A 5.5791 222.23 0.0208 0.000 93 96 0.15623 93 97 0.39649 94 98 0.42985 94 99 0.17854 94 100 0.16175 94 101 -0.19023 7 Singlet-A 5.6216 220.55 0.0897 0.000 93 96 0.20632 93 97 0.43585 94 97 -0.10204 94 98 -0.29527 94 99 -0.22759 94 100 -0.21423 94 101 0.12118 94 102 -0.12591 8 Singlet-A 5.6776 218.37 0.0099 0.000 93 96 0.15781 94 98 -0.38911 94 99 0.51699 94 100 0.18853 9 Singlet-A 5.6997 217.53 0.0128 0.000 90 95 0.11356 92 96 0.10508 93 96 0.60829 93 97 -0.26340 94 99 -0.10252 10 Singlet-A 5.8282 212.73 0.1743 0.000 90 95 0.13463 91 95 0.45981 91 96 0.10799 92 95 0.43162 92 96 -0.18209 PT17749.700S 2022-01-13T06:23:11.000 -88.87690 -24.72098 -24.71932 -24.71719 -19.10336 -14.42030 -14.36134 -14.35536 -10.44227 -10.29656 -10.23503 -10.23262 -10.21576 -10.21411 -10.20595 -10.20378 -10.19949 -10.18072 -10.17937 -10.16540 -10.15845 -10.15199 -10.14869 -10.14853 -7.96311 -5.92595 -5.92225 -5.91915 -1.32555 -1.23818 -1.23526 -1.08630 -1.05548 -0.94794 -0.88151 -0.87833 -0.82323 -0.81775 -0.77602 -0.76375 -0.74371 -0.71953 -0.70467 -0.67720 -0.67300 -0.66382 -0.62612 -0.62242 -0.60699 -0.60515 -0.59160 -0.58367 -0.56381 -0.55753 -0.54212 -0.53148 -0.50826 -0.49902 -0.49106 -0.48268 -0.48207 -0.46851 -0.46074 -0.45073 -0.44731 -0.44454 -0.43619 -0.43340 -0.43152 -0.42447 -0.42178 -0.42052 -0.41803 -0.40594 -0.40261 -0.39580 -0.39349 -0.38841 -0.37781 -0.36795 -0.36185 -0.35652 -0.34797 -0.33626 -0.33048 -0.31780 -0.31451 -0.31090 -0.29156 -0.28930 -0.28605 -0.27292 -0.25234 -0.23249 -0.03766 -0.02535 -0.02233 -0.00106 0.00940 0.01298 0.01564 0.01930 0.02390 0.03076 0.03492 0.03864 0.04094 0.04121 0.04395 0.04793 0.05207 0.05438 0.05744 0.05972 0.06237 0.06659 0.07012 0.07371 0.07481 0.07686 0.08160 0.08481 0.08967 0.09182 0.09510 0.10082 0.10486 0.10580 0.10774 0.10952 0.11280 0.11593 0.12160 0.12513 0.12896 0.13283 0.13546 0.13790 0.13830 0.14284 0.14885 0.15220 0.15254 0.15476 0.15535 0.15954 0.16259 0.16585 0.17102 0.17169 0.17502 0.17861 0.18189 0.18764 0.19075 0.19219 0.19291 0.19504 0.19680 0.19839 0.20056 0.20205 0.20933 0.21151 0.21201 0.21489 0.21697 0.21953 0.22290 0.22518 0.22732 0.22975 0.23051 0.23379 0.23774 0.23915 0.24114 0.24391 0.24921 0.25114 0.25328 0.25563 0.26015 0.26170 0.26582 0.26625 0.26955 0.27467 0.27530 0.27975 0.28193 0.28579 0.28764 0.29391 0.29567 0.29913 0.30139 0.30749 0.30964 0.31334 0.31447 0.31771 0.32380 0.32914 0.33014 0.33759 0.33780 0.34344 0.34541 0.35256 0.35367 0.36013 0.36257 0.36943 0.37121 0.37646 0.37778 0.38100 0.38684 0.39146 0.39283 0.39673 0.40482 0.41031 0.41613 0.41945 0.42557 0.43046 0.43498 0.44010 0.44570 0.45000 0.45565 0.46286 0.46674 0.47119 0.48188 0.48475 0.48903 0.48987 0.49816 0.50602 0.51094 0.51410 0.51713 0.52609 0.53362 0.53409 0.54522 0.55124 0.55986 0.56630 0.56760 0.58089 0.58329 0.58802 0.58897 0.59852 0.60426 0.61128 0.61538 0.61948 0.62558 0.63238 0.63614 0.64398 0.65226 0.65676 0.66026 0.66384 0.67485 0.67778 0.68483 0.69040 0.69531 0.69665 0.70415 0.70610 0.70827 0.71523 0.72199 0.72296 0.72539 0.73046 0.73409 0.74304 0.74931 0.75461 0.75552 0.75912 0.77277 0.77411 0.77896 0.78343 0.79062 0.79644 0.79984 0.80506 0.81091 0.81485 0.82190 0.82793 0.83336 0.84922 0.85093 0.85565 0.85805 0.86599 0.87313 0.88334 0.88659 0.89120 0.89933 0.91148 0.91650 0.92501 0.93085 0.95230 0.95985 0.96443 0.97495 0.97727 0.98873 0.99110 0.99490 1.00681 1.02021 1.02945 1.04064 1.04962 1.05424 1.06990 1.07353 1.08446 1.09874 1.10703 1.11484 1.12157 1.13206 1.13477 1.14624 1.15616 1.17082 1.17934 1.19285 1.20646 1.22017 1.23383 1.23928 1.25410 1.26144 1.28081 1.28336 1.29101 1.29857 1.30128 1.32189 1.33797 1.34795 1.36754 1.38088 1.38458 1.40515 1.41500 1.42720 1.43396 1.43741 1.43991 1.44322 1.45566 1.46036 1.46784 1.47089 1.47487 1.48359 1.48893 1.49445 1.50443 1.50649 1.52055 1.52564 1.52876 1.53012 1.54153 1.54646 1.55136 1.55353 1.55452 1.56532 1.57446 1.58035 1.58180 1.59624 1.60014 1.60501 1.61430 1.63029 1.63415 1.63847 1.64489 1.65237 1.65569 1.66039 1.66805 1.67109 1.67363 1.68132 1.68887 1.69548 1.70460 1.71467 1.72284 1.72905 1.73405 1.74653 1.75616 1.75946 1.76388 1.77374 1.77450 1.78345 1.79398 1.80482 1.80618 1.81402 1.81752 1.82675 1.85292 1.85829 1.86923 1.87580 1.87913 1.89288 1.90656 1.91402 1.92387 1.93971 1.94753 1.94963 1.97260 1.97951 1.99726 2.00984 2.01139 2.02064 2.03037 2.03646 2.05469 2.06017 2.06625 2.06700 2.07897 2.08585 2.08650 2.09951 2.11069 2.12308 2.13229 2.14299 2.15740 2.15867 2.17133 2.18254 2.19428 2.20176 2.21192 2.21613 2.22738 2.23445 2.25520 2.27793 2.28940 2.30707 2.33144 2.35254 2.35923 2.36685 2.39882 2.40380 2.42916 2.43261 2.44324 2.45961 2.46429 2.47816 2.48007 2.48359 2.49747 2.50290 2.51744 2.52925 2.53374 2.53862 2.54956 2.55124 2.56407 2.57166 2.57302 2.58459 2.59150 2.61143 2.61639 2.64329 2.65232 2.65939 2.66927 2.67146 2.69399 2.70736 2.71246 2.72351 2.73136 2.73406 2.74750 2.75467 2.76237 2.76595 2.77297 2.78399 2.79450 2.79777 2.81055 2.82194 2.82695 2.83516 2.85298 2.87918 2.88545 2.89960 2.91885 2.92186 2.93287 2.93483 2.94278 2.95888 2.96416 2.97261 3.00029 3.00575 3.01001 3.03361 3.04000 3.05379 3.07083 3.08348 3.08865 3.11700 3.14581 3.15708 3.18135 3.19541 3.20331 3.22690 3.24544 3.27876 3.31726 3.33697 3.36888 3.39107 3.39708 3.43823 3.48387 3.50785 3.52533 3.56140 3.60292 3.63143 3.66889 3.70770 3.71052 3.72930 3.74458 3.74643 3.74848 3.76817 3.77495 3.78619 3.79293 3.79612 3.81392 3.81845 3.83488 3.84080 3.84554 3.84825 3.88244 3.88618 3.91119 3.93949 3.96018 3.99890 4.00318 4.01793 4.02851 4.09817 4.12693 4.14345 4.15659 4.16772 4.17443 4.24550 4.25312 4.31111 4.31576 4.37609 4.44251 4.55330 4.73386 4.86583 4.92066 4.93123 4.98380 5.08054 5.15938 5.32379 5.44289 5.82429 6.32617 6.35573 6.37651 6.38205 6.39859 6.45209 6.48866 6.73621 6.75173 8.03705 17.32582 17.50679 17.55326 23.53735 23.62340 23.74781 23.83291 23.85134 23.88334 23.90806 23.92784 23.94437 23.95055 23.98098 24.00349 24.01204 24.10648 24.11420 24.17268 35.50205 35.57543 35.65393 50.05102 66.75342 66.77022 66.82534 189.21658 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 S F F F O N N N 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 -0.177197 -0.093733 -0.132309 -0.094381 -0.377967 0.014019 0.132606 -0.217515 0.547629 -0.728624 0.226697 0.395737 -0.568131 -0.665553 -0.599009 -0.257378 0.021506 -0.459024 -0.445585 1.344768 -1.244140 -0.206644 0.438695 -0.288060 0.156301 0.156217 0.156185 0.155311 0.169051 0.152496 0.162412 0.148124 0.144392 0.147064 0.148813 0.146252 0.145726 0.162526 0.294623 0.206415 0.193362 0.202129 0.185145 0.201048 -0.00000 -0.1676 8.3912 7.9727 11.5760 -147.1504 -130.7851 -154.8540 21.9519 17.2216 7.5391 -2.8873 13.4781 -10.5908 21.9519 17.2216 7.5391 79.4058 39.9520 19.1379 35.2253 103.4064 41.6124 47.0974 11.3068 12.8456 35.5021 -8310.3960 -2117.4967 -2110.9375 262.0327 291.3082 -35.2880 73.6711 43.2719 99.6843 -1579.6216 -1671.6017 -695.4053 108.4832 116.9253 27.0060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-01-13T00:00:00.000 0 Electronic spectrum penthiopyrad_2 CONF354 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.374194 RMSD=4.891e-09 PG=C01 [X(C16H20F3N3O1S1)] 0 3.3163942993 -1.346644236 2.4504790754 0 -3.0074244427 -2.2941187483 -1.7284677039 0 -3.3969417119 -0.797299124 -3.2488753594 0 -1.3732124894 -1.0898499841 -2.5124056005 0 -0.8197056554 -1.6929091203 0.335268251 0 -0.151111099 0.2118133497 1.4001611403 0 -3.8750902178 1.6187180591 -0.1231912631 0 -3.9302191204 0.8304443439 -1.2094113103 0 2.2930713052 -0.8948576004 -0.1659399451 0 3.4643695338 -0.0019447617 -0.6325221256 0 3.3670658318 1.4838031546 -0.2473635916 0 2.0873119332 -0.818690417 1.3237780359 0 2.480253922 -2.3437893278 -0.6455892368 0 4.6480807866 2.2200840028 -0.6580382446 0 2.1351875316 2.1627574183 -0.8605586784 0 1.0139018498 -0.3192058696 2.0182096038 0 1.1689621294 -0.3433161688 3.4413619738 0 2.3664704258 -0.8644759172 3.8244083854 0 -1.0014192618 -0.5091549837 0.6165079723 0 -2.1754064908 0.235201541 0.1062944178 0 -2.9129688105 -0.0137461389 -1.076518234 0 -2.843602655 1.3047619855 0.686823528 0 -2.6732809469 -1.0443141294 -2.1349739104 0 -4.874797562 2.662666289 0.069159003 0 1.374802905 -0.5182192072 -0.6201637096 0 3.5335768681 -0.0819730565 -1.7247667509 0 4.3996583739 -0.4137688774 -0.2334587241 0 3.2793602251 1.545140159 0.8448338495 0 1.6440194321 -2.9700659706 -0.3267763103 0 2.5358497128 -2.3755054182 -1.7377197032 0 3.4048817809 -2.7768126372 -0.2502433102 0 4.78618488 2.186905383 -1.7451434329 0 4.6128188814 3.2728722935 -0.3593565318 0 5.5324589023 1.7699217821 -0.1952558779 0 2.1620982449 2.0991283799 -1.9548190833 0 1.2020144518 1.7052260923 -0.5226650993 0 2.100483095 3.2230708921 -0.5895360354 0 0.4095839532 0.0076584605 4.1285594747 0 -0.3500682971 1.1907275015 1.5584552598 0 2.7470478958 -1.0153451143 4.8242012491 0 -2.6696232594 1.8345829777 1.6104191244 0 -4.8438683965 3.3545763046 -0.7731370864 0 -4.6452995688 3.1947949409 0.9906842816 0 -5.8650149276 2.2113214076 0.1404490542 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] 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 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3164,-1.3466,2.4505;-3.0074,-2.2941,-1.7285;-3.3969,-.7973,-3.2489;-1.3732,-1.0898,-2.5124;-.8197,-1.6929,.3353;-.1511,.2118,1.4002;-3.8751,1.6187,-.1232;-3.9302,.8304,-1.2094;2.2931,-.8949,-.1659;3.4644,-.0019,-.6325;3.3671,1.4838,-.2474;2.0873,-.8187,1.3238;2.4803,-2.3438,-.6456;4.6481,2.2201,-.658;2.1352,2.1628,-.8606;1.0139,-.3192,2.0182;1.169,-.3433,3.4414;2.3665,-.8645,3.8244;-1.0014,-.5092,.6165;-2.1754,.2352,.1063;-2.913,-.0137,-1.0765;-2.8436,1.3048,.6868;-2.6733,-1.0443,-2.135;-4.8748,2.6627,.0692;1.3748,-.5182,-.6202;3.5336,-.082,-1.7248;4.3997,-.4138,-.2335;3.2794,1.5451,.8448;1.644,-2.9701,-.3268;2.5358,-2.3755,-1.7377;3.4049,-2.7768,-.2502;4.7862,2.1869,-1.7451;4.6128,3.2729,-.3594;5.5325,1.7699,-.1953;2.1621,2.0991,-1.9548;1.202,1.7052,-.5227;2.1005,3.2231,-.5895;.4096,.0077,4.1286;-.3501,1.1907,1.5585;2.747,-1.0153,4.8242;-2.6696,1.8346,1.6104;-4.8439,3.3546,-.7731;-4.6453,3.1948,.9907;-5.865,2.2113,.1404; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/octa #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 penthiopyrad_2 CONF354 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 32 19 19 19 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1268 A 1124 A 1124 1626 1268 94 94 2353.7574270366 44 44 44 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 -0.0495479486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.638847 0.000000 8.823452 2.168832 0.000000 6.832904 2.176114 2.173351 0.000000 4.658470 3.067014 4.504481 2.962988 0.000000 3.944053 4.922046 5.759103 4.300702 2.282320 0.000000 8.193571 4.317412 3.979405 4.393641 4.529066 4.262394 0.000000 8.405232 3.299070 2.663334 3.453058 4.292859 4.634030 1.343238 0.000000 2.845514 5.700411 6.472268 4.357242 3.252303 3.106674 6.660789 6.541777 0.000000 3.366751 6.952645 7.386168 5.302801 4.706302 4.153215 7.533501 7.463619 1.544970 0.000000 3.910544 7.556487 7.743662 5.850158 5.287723 4.087770 7.244477 7.389369 2.611153 1.537941 0.000000 1.748952 6.119594 7.140494 5.173496 3.192516 2.465423 6.601888 6.734046 1.505788 2.527938 3.067203 0.000000 3.358432 5.593720 6.611366 4.461678 3.503635 4.200034 7.507647 7.175501 1.537694 2.540254 3.949112 2.521654 0.000000 4.915060 8.951570 8.974376 7.116903 6.796680 5.594781 8.561083 8.707602 3.935872 2.517784 1.533546 4.440640 5.052580 0.000000 4.967305 6.860282 6.713453 5.061316 5.002755 3.760877 6.079731 6.219800 3.139496 2.550424 1.534442 3.696302 4.524848 2.521693 0.000000 2.558116 5.840286 6.886675 5.178676 2.842792 1.421696 5.678326 6.015278 2.595796 3.623786 3.731092 1.372563 3.653074 5.178567 3.962919 0.000000 2.569043 6.926397 8.112512 6.516695 3.927342 2.493444 6.480593 7.000647 3.818435 4.688492 4.666553 2.356588 4.735457 5.956540 5.071540 1.431778 0.000000 1.738541 7.858566 9.124296 7.361470 4.797095 3.656992 7.791462 8.237742 3.991139 4.670500 4.805719 2.516581 4.709798 5.900219 5.582701 2.321447 1.361014 0.000000 4.765328 3.564977 4.556615 3.203988 1.230199 1.362693 3.651436 3.702212 3.408029 4.664827 4.878711 3.183756 4.132895 6.402348 4.377116 2.462188 3.566211 4.664714 0.000000 6.177161 3.233584 3.716903 3.042510 2.368114 2.402584 2.203567 2.272611 4.617190 5.692905 5.692370 4.556723 5.375100 7.147303 4.819906 3.759584 4.758378 5.971793 1.480753 0.000000 7.281572 2.373617 2.359517 2.364450 3.032240 3.716541 2.121191 1.328577 5.358019 6.392786 6.509146 5.604656 5.890811 7.895226 5.501608 5.009088 6.097706 7.253641 2.601113 1.415987 0.000000 6.934407 4.337328 4.496062 4.258084 3.633976 2.992139 1.348577 2.236385 5.652517 6.575612 6.283086 5.406356 6.590197 7.666276 5.283834 4.392061 5.138513 6.457158 2.586287 1.388330 2.202873 0.000000 7.549437 1.356064 1.351102 1.354513 3.155711 4.520661 3.547303 2.439524 5.344538 6.404268 6.814708 5.888728 5.519586 8.151072 5.918683 5.600896 6.808065 7.806771 3.263766 2.628369 1.496613 3.675556 0.000000 9.425544 5.593591 5.016450 5.745168 5.956981 5.485568 1.458164 2.425697 8.005598 8.782609 8.331760 7.884471 8.925931 9.560853 7.089018 6.882379 7.545510 8.886990 5.036179 3.630520 3.510631 2.520152 4.842167 0.000000 3.726246 4.856550 5.455049 3.385104 2.666199 2.634971 5.689891 5.505394 1.091509 2.152436 2.848892 2.092095 2.134332 4.267797 2.797072 2.670369 4.070498 4.567003 2.678782 3.701266 4.341398 4.777700 4.354125 7.046326 0.000000 4.367979 6.904948 7.132088 5.070776 5.078378 4.840290 7.768252 7.536999 2.151645 1.097357 2.159190 3.453702 2.718442 2.771190 2.782295 4.518287 5.687582 5.724316 5.121547 6.003822 6.479416 6.957530 6.294399 9.025075 2.463892 0.000000 3.040927 7.786889 8.368202 6.243134 5.403833 4.875405 8.521422 8.478644 2.161877 1.097094 2.160375 2.817072 2.752988 2.679396 3.487058 4.067223 4.893533 4.561061 5.468380 6.615744 7.371925 7.501006 7.351178 9.776071 3.051262 1.756185 0.000000 3.307852 7.802913 8.174257 6.313530 5.248520 3.722134 7.220017 7.530521 2.819223 2.147156 1.097429 2.690365 4.240720 2.141861 2.144515 3.159889 3.842136 3.939224 4.753665 5.658256 6.668333 6.129716 7.142721 8.266851 3.167177 3.052044 2.501021 0.000000 3.625670 4.904852 6.218591 4.173233 2.852959 4.040936 7.180457 6.804047 2.180281 3.495268 4.776206 2.747591 1.092315 6.005978 5.183825 3.594867 4.617831 4.710391 3.734195 5.004928 5.483437 6.280151 5.061342 8.624350 2.483970 3.723692 3.759908 4.943086 0.000000 4.382786 5.543879 6.322368 4.187340 4.002870 4.874451 7.724032 7.236523 2.172959 2.778021 4.219756 3.463759 1.094004 5.171719 4.639587 4.544414 5.728967 5.766209 4.640897 5.693164 5.975342 6.954228 5.391189 9.141426 2.458958 2.501183 3.095964 4.753299 1.771899 0.000000 3.057305 6.598167 7.692533 5.549181 4.400547 4.929585 8.504988 8.230189 2.187461 2.801708 4.260785 2.836860 1.094872 5.165348 5.136532 4.111264 4.954714 4.619320 5.030807 6.351296 6.944962 7.522028 6.595288 9.911763 3.059298 3.074564 2.563950 4.460294 1.773088 1.768856 0.000000 5.678865 8.990006 8.839132 7.018831 7.127909 6.178254 8.830133 8.837573 4.266938 2.788582 2.179816 5.073046 5.201301 1.096344 2.794792 5.888424 6.810739 6.796017 6.807533 7.463292 8.035353 8.056445 8.138573 9.841373 4.496755 2.591766 3.032837 3.064370 6.203170 5.087205 5.364813 0.000000 5.560200 9.535930 9.437790 7.713724 7.392822 5.929672 8.650815 8.925892 4.773742 3.481089 2.182936 5.094312 6.014703 1.094905 2.760836 5.613203 6.275542 6.298224 6.839277 7.451461 8.243401 7.782427 8.653217 9.516871 4.992509 3.779431 3.694944 2.492638 6.912967 6.173966 6.170065 1.769120 0.000000 4.650144 9.581063 9.780052 7.825329 7.254147 6.105410 9.409040 9.563127 4.194704 2.758207 2.184836 4.569181 5.142118 1.094960 3.484021 5.448049 6.060600 5.755105 6.967404 7.864953 8.676597 8.435215 8.889128 10.448823 4.764687 3.124812 2.460325 2.491740 6.132271 5.342605 5.020199 1.770015 1.769612 0.000000 5.710727 6.787917 6.400531 4.793632 5.339963 4.490967 6.327187 6.267497 3.490157 2.803371 2.178526 4.389585 4.642717 2.806489 1.096439 4.790788 6.005883 6.498014 4.839701 5.151345 5.567042 5.715447 5.770145 7.343839 3.041652 2.586712 3.779472 3.064838 5.349361 4.495461 5.312710 2.633913 3.151064 3.816251 0.000000 4.756480 5.930269 5.902987 4.289908 4.046075 2.785407 5.093531 5.251351 2.842199 2.836327 2.193688 3.250117 4.247768 3.486944 1.092849 3.254190 4.462189 5.182314 3.325104 3.736781 4.493852 4.241492 5.017711 6.180177 2.232279 3.174163 3.846909 2.492197 4.700223 4.461821 5.001551 3.817427 3.757362 4.343286 1.768611 0.000000 5.621604 7.604424 7.311439 5.862190 5.792204 4.253968 6.204748 6.517536 4.144135 3.501822 2.178616 4.471776 5.580081 2.738782 1.094953 4.530863 5.462141 6.021768 5.000585 5.262583 5.987390 5.454630 6.586940 7.028689 3.811142 3.777012 4.317360 2.502523 6.215492 5.731660 6.149405 3.101945 2.523350 3.747740 1.769475 1.765098 0.000000 3.619342 7.160928 8.340512 6.963139 4.334990 2.792887 6.247506 6.928550 4.775436 5.656828 5.484014 3.371116 5.710471 6.765442 5.702057 2.219373 1.082626 2.163916 3.820017 4.786707 6.175164 4.910320 7.059926 7.173039 4.874276 6.635420 5.926677 4.624102 5.499154 6.679349 5.991578 7.642260 6.962054 6.931436 6.667312 5.014337 5.954699 0.000000 4.547187 5.478098 6.028774 4.777004 3.167350 1.011392 3.928981 4.539644 3.782776 4.557717 4.142941 3.167595 5.036005 5.563624 3.601801 2.086070 2.864626 4.091209 2.049664 2.520647 3.868113 2.643948 4.902463 4.985758 3.262217 5.242329 5.324027 3.715860 4.984244 5.649010 5.754339 6.187668 5.713456 6.165638 4.413533 2.646645 3.840506 2.929532 0.000000 2.463427 8.814005 10.147449 8.414743 5.773330 4.650730 8.675696 9.186801 5.012197 5.596192 5.687788 3.567476 5.635118 6.643559 6.541499 3.370756 2.203230 1.080364 5.657907 6.932032 8.237565 7.331860 8.821050 9.707251 5.636604 6.661741 5.354712 4.761807 5.618734 6.704733 5.411608 7.587409 6.981345 6.380531 7.483130 6.194967 6.905850 2.644653 5.012383 0.000000 6.830689 5.320569 5.573916 5.218302 4.182273 3.003414 2.122535 3.247898 5.935793 6.784503 6.325822 5.454398 7.004970 7.670939 5.412914 4.286427 4.778110 6.127716 3.043661 2.250480 3.270347 1.078892 4.723985 2.814960 5.183489 7.299065 7.643933 6.005023 6.741283 7.485441 7.850264 8.183704 7.680017 8.398738 6.010527 4.422257 5.433380 4.377237 2.407818 6.913090 0.000000 9.954048 6.016057 5.045884 5.901138 6.549775 6.051624 2.091450 2.719620 8.328402 8.961742 8.437753 8.357899 9.280647 9.560200 7.080628 7.456659 8.221347 9.535555 5.623517 4.198165 3.894356 3.214699 5.090804 1.090486 7.327607 9.104782 9.996723 8.478133 9.071550 9.392790 10.291221 9.749163 9.466088 10.512528 7.214991 6.271825 6.948023 7.926364 5.505706 10.394634 3.566379 0.000000 9.281392 6.340709 5.955592 6.429337 6.241345 5.409582 2.077970 3.307856 8.136586 8.866830 8.286028 7.845194 9.172067 9.488691 7.104028 6.740220 7.233926 8.583274 5.209330 3.954960 4.191543 2.628815 5.623935 1.088595 7.254167 9.219810 9.814862 8.095855 8.904872 9.489012 10.099773 9.871854 9.356360 10.345216 7.497809 6.220942 6.928454 6.749515 4.773642 9.331020 2.477407 1.782141 0.000000 10.114032 5.653111 5.160494 6.173464 6.382485 6.183333 2.092961 2.733565 8.734792 9.619431 9.268819 8.591900 9.539937 10.543379 8.062730 7.566310 8.179183 9.528349 5.593048 4.185621 3.891852 3.201454 5.095476 1.090562 7.774567 9.852500 10.601624 9.195627 9.135134 9.754026 10.533998 10.816844 10.543325 11.410957 8.296824 7.116091 8.062610 7.754466 5.785066 10.320685 3.537410 1.784492 1.782646 0.000000 C16H20F3N3OS 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 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.007,.8646,-1.2374;3.2713,-1.2607,-2.1657;4.2397,-2.1734,-.4531;2.0719,-2.1912,-.6064;.5655,.1095,-1.7096;-.2947,1.3476,.0039;3.8064,1.4377,1.1618;4.1685,.2635,.6192;-2.1453,-1.1156,-.3951;-3.0347,-1.6876,.7313;-2.9753,-.9408,2.0745;-2.442,.3362,-.6628;-2.2554,-1.968,-1.6702;-3.9966,-1.5335,3.053;-1.5686,-.9594,2.687;-1.6306,1.4273,-.4759;-2.2511,2.6823,-.776;-3.5388,2.5383,-1.1925;.7194,.7131,-.6487;2.0416,.7873,.0137;3.1128,-.1338,-.0827;2.5464,1.7881,.8329;3.1726,-1.4324,-.8242;4.7505,2.1774,1.9912;-1.106,-1.1584,-.0643;-2.7419,-2.7328,.8927;-4.0739,-1.7094,.3805;-3.2519,.1054,1.8924;-1.615,-1.5701,-2.4605;-1.9467,-2.9971,-1.4639;-3.2848,-1.9951,-2.0422;-3.7673,-2.5837,3.2683;-3.9948,-.991,4.004;-5.0116,-1.4903,2.6445;-1.2342,-1.9894,2.8588;-.8324,-.4728,2.0424;-1.5576,-.4407,3.6513;-1.7424,3.6338,-.6872;-.097,1.7934,.89;-4.239,3.3035,-1.4948;2.1098,2.713,1.1763;5.046,1.5623,2.8417;4.2625,3.0839,2.345;5.6294,2.4379,1.4004; 0.3240705 0.1254845 0.1212054 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= 1124 RedAO= T EigKep= 1.14D-06 NBF= 1124 NBsUse= 1121 1.00D-06 EigRej= 7.58D-07 NBFU= 1121 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= 1246 1246 1246 1246 1246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.37968749226 -1559.45832492259 -0.078637430327 -1559.45827985273 0.000045069852 -1559.45895181734 -0.000671964609 -1559.45899188517 -0.000040067827 -1559.45899471191 -0.000002826740 -1559.45899550034 -0.000000788431 -1559.45899554431 -0.000000043969 -1559.45899554916 -0.000000004845 -1559.45899554960 -0.000000000440 -1559.45899554959 0.000000000005 -1559.45899554976 -0.000000000170 -1559.45899555 12 1.553855082257e+03 -8.373610781389e+03 2.906587047703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321383411 LenY= 11319774319 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. PT16024.500S 2022-01-13T06:56:37.000 -88.87498 -24.71859 -24.71709 -24.71506 -19.10170 -14.41833 -14.35918 -14.35344 -10.43688 -10.29298 -10.23175 -10.22988 -10.21396 -10.21206 -10.20375 -10.20115 -10.19725 -10.17925 -10.17781 -10.16459 -10.15738 -10.15079 -10.14766 -10.14745 -7.95967 -5.92228 -5.91885 -5.91645 -1.31934 -1.23336 -1.23061 -1.08174 -1.05137 -0.94521 -0.87756 -0.87474 -0.81977 -0.81656 -0.77495 -0.76053 -0.74040 -0.71734 -0.70182 -0.67681 -0.67241 -0.66050 -0.62337 -0.61908 -0.60498 -0.60145 -0.58849 -0.58132 -0.56229 -0.55604 -0.54000 -0.52880 -0.50664 -0.49768 -0.48866 -0.48048 -0.47987 -0.46767 -0.45869 -0.44963 -0.44548 -0.44303 -0.43519 -0.43171 -0.43000 -0.42299 -0.42055 -0.41879 -0.41706 -0.40479 -0.40038 -0.39472 -0.39263 -0.38735 -0.37768 -0.36739 -0.36140 -0.35491 -0.34735 -0.33530 -0.32882 -0.31762 -0.31397 -0.31052 -0.29058 -0.28779 -0.28473 -0.27166 -0.25125 -0.23205 -0.03658 -0.02425 -0.02270 -0.00192 0.00700 0.01132 0.01433 0.01815 0.02287 0.02933 0.03359 0.03661 0.03895 0.03952 0.04244 0.04689 0.05116 0.05261 0.05601 0.05772 0.06096 0.06617 0.06909 0.07192 0.07345 0.07555 0.08080 0.08354 0.08785 0.08988 0.09424 0.09892 0.10322 0.10353 0.10701 0.10711 0.11080 0.11386 0.11981 0.12332 0.12586 0.12990 0.13343 0.13443 0.13591 0.13952 0.14752 0.14843 0.14955 0.15095 0.15290 0.15749 0.16029 0.16272 0.16762 0.16922 0.17118 0.17564 0.17946 0.18329 0.18750 0.18840 0.18918 0.19092 0.19440 0.19549 0.19651 0.19922 0.20402 0.20708 0.21017 0.21099 0.21191 0.21491 0.21737 0.21935 0.22093 0.22462 0.22582 0.23009 0.23050 0.23321 0.23419 0.23851 0.24069 0.24367 0.24508 0.24760 0.25136 0.25482 0.25588 0.25954 0.26078 0.26314 0.26705 0.26991 0.27120 0.27418 0.27743 0.28022 0.28405 0.28681 0.28856 0.29225 0.29371 0.29787 0.30200 0.30446 0.30573 0.31204 0.31504 0.32049 0.32265 0.32662 0.32769 0.33139 0.33617 0.34028 0.34213 0.34481 0.34742 0.35184 0.35313 0.35550 0.36035 0.36475 0.36754 0.37244 0.37560 0.37688 0.37748 0.37919 0.38366 0.38687 0.39086 0.39294 0.39534 0.40229 0.40781 0.40893 0.41378 0.41806 0.42208 0.42487 0.42982 0.43050 0.43648 0.43699 0.44411 0.44476 0.44782 0.45047 0.45522 0.45963 0.46410 0.46812 0.46958 0.47557 0.47783 0.48337 0.48516 0.49105 0.49349 0.49926 0.50237 0.50420 0.50885 0.51070 0.51316 0.51537 0.52310 0.52763 0.52883 0.53406 0.53964 0.54329 0.54866 0.55115 0.55350 0.55607 0.56035 0.56133 0.56889 0.57289 0.57574 0.57950 0.57958 0.58728 0.59456 0.59710 0.60179 0.60338 0.60576 0.61072 0.61490 0.62187 0.62405 0.62834 0.63209 0.63291 0.63631 0.63733 0.64175 0.64531 0.64620 0.65310 0.65764 0.66202 0.66490 0.67002 0.67145 0.67578 0.68266 0.68649 0.69106 0.69685 0.69782 0.70086 0.70199 0.70668 0.71063 0.71472 0.71535 0.72327 0.72606 0.72627 0.73439 0.73681 0.74213 0.74410 0.74855 0.75530 0.75760 0.76182 0.76652 0.76861 0.77645 0.77931 0.78294 0.78874 0.79122 0.79420 0.79987 0.80615 0.81097 0.81407 0.81696 0.82160 0.82618 0.83526 0.84130 0.84350 0.85099 0.85424 0.86075 0.86321 0.86687 0.87149 0.87412 0.87922 0.88243 0.88773 0.89607 0.89881 0.91237 0.91599 0.92323 0.92460 0.93113 0.93493 0.94602 0.95243 0.95656 0.96198 0.96837 0.97211 0.97472 0.98129 0.99038 0.99474 0.99667 1.00491 1.00902 1.01039 1.01640 1.02469 1.02769 1.03211 1.03343 1.04301 1.04812 1.05291 1.05539 1.05973 1.06749 1.07371 1.07742 1.08409 1.08553 1.09154 1.09597 1.10192 1.10523 1.11076 1.11312 1.11918 1.12140 1.12713 1.13847 1.13853 1.14541 1.14947 1.15569 1.15731 1.16098 1.16749 1.17268 1.17943 1.18259 1.18532 1.19117 1.19450 1.19777 1.20459 1.20958 1.21438 1.21538 1.21818 1.22196 1.22856 1.23056 1.23539 1.24036 1.24372 1.24836 1.25169 1.25404 1.25948 1.26762 1.26863 1.27310 1.27728 1.28466 1.28715 1.28973 1.29492 1.30440 1.30697 1.30917 1.31787 1.32448 1.32499 1.33139 1.33638 1.33817 1.34238 1.34552 1.35048 1.35560 1.35929 1.36085 1.36583 1.37284 1.37801 1.38147 1.39035 1.39231 1.40140 1.40642 1.40928 1.41245 1.41645 1.42181 1.42684 1.43026 1.43811 1.44118 1.44377 1.44836 1.45520 1.45979 1.46315 1.46566 1.47296 1.48162 1.48456 1.48542 1.49342 1.49821 1.50137 1.50544 1.50708 1.51325 1.51729 1.52039 1.53305 1.53531 1.54381 1.54804 1.54971 1.55167 1.55766 1.56702 1.57525 1.57686 1.58309 1.58753 1.59077 1.59940 1.60057 1.61184 1.61336 1.62344 1.62442 1.63650 1.63804 1.65077 1.65318 1.66055 1.66443 1.67250 1.67583 1.68492 1.68682 1.69889 1.70424 1.71443 1.71632 1.72553 1.73042 1.73488 1.74349 1.74674 1.75956 1.76624 1.77002 1.78062 1.79229 1.79808 1.80544 1.80992 1.81395 1.83382 1.83925 1.85053 1.85483 1.86138 1.86472 1.87420 1.88107 1.89613 1.89963 1.91379 1.91779 1.92697 1.93044 1.93832 1.94226 1.94606 1.94956 1.97132 1.98017 1.98466 1.99435 2.00020 2.00273 2.01164 2.01556 2.02581 2.03144 2.03686 2.04509 2.05339 2.05801 2.06067 2.07107 2.07634 2.08552 2.10089 2.10686 2.11133 2.12693 2.12994 2.13558 2.14317 2.14762 2.15334 2.15741 2.17222 2.17324 2.17867 2.18846 2.20007 2.20439 2.21156 2.21837 2.23012 2.23385 2.25265 2.25810 2.26540 2.26968 2.28287 2.30355 2.31183 2.31488 2.31862 2.32217 2.33364 2.35090 2.35837 2.37099 2.37822 2.38061 2.40351 2.40839 2.41590 2.42565 2.43860 2.45478 2.46243 2.46945 2.48103 2.50768 2.51163 2.52211 2.53562 2.53928 2.54889 2.56022 2.57875 2.59094 2.60368 2.61255 2.63452 2.64203 2.67965 2.69672 2.71813 2.72125 2.73345 2.74197 2.75505 2.76036 2.76971 2.77614 2.78518 2.78909 2.80601 2.81056 2.81357 2.81699 2.82791 2.84516 2.84852 2.85415 2.86408 2.87105 2.87949 2.89752 2.90028 2.90891 2.91411 2.91532 2.92277 2.93541 2.94307 2.95572 2.96052 2.96526 2.96552 2.97739 2.98174 2.99013 2.99648 3.00236 3.00285 3.01433 3.02068 3.02353 3.03013 3.03776 3.03994 3.04883 3.05674 3.08067 3.09743 3.10741 3.10986 3.12134 3.12594 3.14103 3.14318 3.14588 3.16703 3.17207 3.17394 3.18738 3.18953 3.19343 3.20771 3.21050 3.21328 3.21605 3.22168 3.22277 3.22858 3.23390 3.24436 3.24781 3.25360 3.26667 3.27183 3.27655 3.28417 3.29095 3.29227 3.29975 3.30470 3.32186 3.32470 3.33852 3.34089 3.34617 3.36135 3.36473 3.37243 3.38349 3.39258 3.39980 3.40424 3.42427 3.42870 3.43817 3.44133 3.44898 3.45393 3.46796 3.47476 3.47557 3.47941 3.48379 3.49052 3.50125 3.51876 3.52206 3.52917 3.54344 3.55734 3.56239 3.57463 3.58100 3.58940 3.59631 3.60429 3.61477 3.62463 3.63816 3.65226 3.65766 3.66159 3.67774 3.69070 3.69964 3.71580 3.71797 3.72447 3.73407 3.74342 3.74550 3.75782 3.77201 3.78686 3.79359 3.80581 3.80934 3.82030 3.82291 3.83761 3.84784 3.85441 3.86772 3.90457 3.90723 3.91651 3.92721 3.93315 3.95256 3.96764 3.97418 3.98286 3.98732 3.98950 3.99602 4.01265 4.02509 4.03885 4.05207 4.06011 4.08101 4.08638 4.09396 4.11805 4.12691 4.13852 4.15501 4.16610 4.18747 4.19055 4.21087 4.22697 4.24645 4.25506 4.25791 4.26420 4.27547 4.28334 4.29533 4.30174 4.30435 4.30946 4.31837 4.32833 4.33523 4.34477 4.35376 4.36077 4.36838 4.37271 4.37612 4.37985 4.39129 4.40327 4.41511 4.41955 4.42897 4.44161 4.44453 4.44934 4.46617 4.47344 4.48582 4.48922 4.49457 4.50554 4.51212 4.51765 4.53563 4.54477 4.55680 4.56215 4.57283 4.58178 4.59451 4.60101 4.61077 4.61718 4.62021 4.63605 4.65125 4.65657 4.66474 4.66943 4.67622 4.68195 4.69607 4.70457 4.71356 4.72234 4.72691 4.73093 4.73412 4.75083 4.76561 4.77322 4.77641 4.77903 4.79163 4.79337 4.81396 4.81416 4.82532 4.83145 4.83228 4.84841 4.85754 4.86594 4.87782 4.88566 4.91810 4.92216 4.92569 4.93435 4.93701 4.95748 4.96113 4.97979 4.99436 5.01896 5.03110 5.05755 5.08055 5.10007 5.13323 5.13804 5.15858 5.16546 5.18426 5.19771 5.19831 5.21358 5.23391 5.25448 5.33387 5.42810 5.44129 5.46554 5.47558 5.49429 5.50123 5.51771 5.53245 5.59759 5.61144 5.64696 5.66684 5.69238 5.69727 5.71354 5.74024 5.74377 5.76916 5.79473 5.81306 5.81621 5.82444 5.83543 5.85030 5.85774 5.86208 5.91248 5.93886 5.98184 6.00156 6.04538 6.13080 6.18442 6.28915 6.31878 6.40092 6.40321 6.46845 6.49024 6.53190 6.53432 6.54676 6.55861 6.59292 6.59709 6.60317 6.61609 6.62649 6.63663 6.65943 6.69318 6.71061 6.72504 6.74097 6.75753 6.81052 6.83518 6.84817 6.87639 6.88353 6.93357 6.96463 6.97464 7.07321 7.12117 7.17968 7.18687 7.20245 7.20407 7.21401 7.22562 7.24988 7.25679 7.28550 7.29092 7.29536 7.29796 7.31055 7.31597 7.31797 7.34120 7.34314 7.35334 7.35431 7.36455 7.37083 7.38605 7.41782 7.43804 7.45439 7.46226 7.47342 7.48823 7.49325 7.50468 7.53243 7.55656 7.58001 7.60634 7.61261 7.62792 7.65387 7.68301 7.68589 7.70255 7.71563 7.71975 7.73327 7.73812 7.74455 7.75430 7.79333 7.84871 7.86875 7.87772 7.90545 7.92248 7.92524 7.94375 7.97206 7.98800 8.01045 8.02217 8.02890 8.07042 8.07536 8.11531 8.11700 8.14086 8.15732 8.16764 8.18037 8.23082 8.24223 8.30070 8.34355 8.35399 8.37398 8.42460 8.47513 8.48927 8.57139 8.60451 8.66590 8.71926 8.74952 8.76898 8.86752 8.96610 9.09740 9.17286 10.16387 10.41927 10.48155 10.51088 10.57468 10.70284 10.77560 10.80325 10.84638 10.95293 11.02680 11.21595 11.37003 11.46277 12.19842 14.47489 14.50974 14.70091 14.87132 15.13003 17.49968 17.98526 18.00045 19.29001 19.30077 19.31559 19.35660 19.36118 19.36244 19.37214 19.40340 19.40773 19.44733 19.46109 19.46611 19.63368 19.85061 19.87222 24.07369 24.28687 24.37560 24.38188 24.41010 24.41898 24.46913 24.55145 24.55959 24.66250 24.76463 25.16385 25.24716 25.46609 25.48601 25.59271 36.13316 36.17110 36.24747 50.47130 66.98280 67.03562 67.06193 189.72918 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 S F F F O N N N 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 -0.416425 -0.460839 -0.507957 -0.471580 -0.817815 -0.597177 -0.495242 -0.720771 0.247269 -0.363108 -0.269100 0.852055 -0.471942 -0.516224 -0.596215 0.406340 -0.367243 -0.495497 0.520191 0.516611 -0.333139 -0.016086 1.945481 -0.051968 0.190974 0.150990 0.159563 0.155447 0.157964 0.158512 0.162571 0.156322 0.146335 0.150468 0.158422 0.264211 0.153862 0.170671 0.258974 0.179027 0.215868 0.161723 0.168201 0.160274 -0.00000 -0.1153 8.2343 7.8514 11.3781 -146.8778 -130.5833 -154.2448 21.5961 16.8063 7.4332 -2.9759 13.3187 -10.3428 21.5961 16.8063 7.4332 82.3302 38.6135 17.2863 35.8174 100.8909 40.5415 47.5875 11.0901 12.4329 34.5686 -8291.1936 -2116.6255 -2106.3986 252.2492 284.3638 -38.6386 72.6448 40.9802 99.4827 -1577.7024 -1668.9692 -694.6372 108.1685 114.6431 24.5943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-01-13T00:00:00.000 0 Single Point penthiopyrad_2 CONF354 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.4589955 RMSD=3.380e-09 Dipole=-0.5216648,3.7767302,2.3459018 Quadrupole=4.3587021,-1.9430566,-2.4156455,-18.3830652,-12.563929,3.9260706 PG=C01 [X(C16H20F3N3O1S1)] 0 3.3163942993 -1.346644236 2.4504790754 0 -3.0074244427 -2.2941187483 -1.7284677039 0 -3.3969417119 -0.797299124 -3.2488753594 0 -1.3732124894 -1.0898499841 -2.5124056005 0 -0.8197056554 -1.6929091203 0.335268251 0 -0.151111099 0.2118133497 1.4001611403 0 -3.8750902178 1.6187180591 -0.1231912631 0 -3.9302191204 0.8304443439 -1.2094113103 0 2.2930713052 -0.8948576004 -0.1659399451 0 3.4643695338 -0.0019447617 -0.6325221256 0 3.3670658318 1.4838031546 -0.2473635916 0 2.0873119332 -0.818690417 1.3237780359 0 2.480253922 -2.3437893278 -0.6455892368 0 4.6480807866 2.2200840028 -0.6580382446 0 2.1351875316 2.1627574183 -0.8605586784 0 1.0139018498 -0.3192058696 2.0182096038 0 1.1689621294 -0.3433161688 3.4413619738 0 2.3664704258 -0.8644759172 3.8244083854 0 -1.0014192618 -0.5091549837 0.6165079723 0 -2.1754064908 0.235201541 0.1062944178 0 -2.9129688105 -0.0137461389 -1.076518234 0 -2.843602655 1.3047619855 0.686823528 0 -2.6732809469 -1.0443141294 -2.1349739104 0 -4.874797562 2.662666289 0.069159003 0 1.374802905 -0.5182192072 -0.6201637096 0 3.5335768681 -0.0819730565 -1.7247667509 0 4.3996583739 -0.4137688774 -0.2334587241 0 3.2793602251 1.545140159 0.8448338495 0 1.6440194321 -2.9700659706 -0.3267763103 0 2.5358497128 -2.3755054182 -1.7377197032 0 3.4048817809 -2.7768126372 -0.2502433102 0 4.78618488 2.186905383 -1.7451434329 0 4.6128188814 3.2728722935 -0.3593565318 0 5.5324589023 1.7699217821 -0.1952558779 0 2.1620982449 2.0991283799 -1.9548190833 0 1.2020144518 1.7052260923 -0.5226650993 0 2.100483095 3.2230708921 -0.5895360354 0 0.4095839532 0.0076584605 4.1285594747 0 -0.3500682971 1.1907275015 1.5584552598 0 2.7470478958 -1.0153451143 4.8242012491 0 -2.6696232594 1.8345829777 1.6104191244 0 -4.8438683965 3.3545763046 -0.7731370864 0 -4.6452995688 3.1947949409 0.9906842816 0 -5.8650149276 2.2113214076 0.1404490542