Gaussian 16 GINC-GALAPAGAR APULGAR Optimization penthiopyrad_2 CONF370 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:3.3056,-1.3959,2.432;-2.8069,-2.0707,-1.9512;-3.2299,-.4539,-3.3005;-1.2313,-.7307,-2.5467;-.7953,-1.6766,.2937;-.1134,.1874,1.3892;-3.8394,1.6126,-.0081;-3.8525,.939,-1.1468;2.3862,-.8414,-.1563;3.4818,.1604,-.5442;3.1729,1.6259,-.2355;2.1197,-.8233,1.3183;2.7302,-2.2473,-.6436;4.406,2.4848,-.4944;1.9888,2.1447,-1.0453;1.0259,-.3702,2.0012;1.1471,-.4781,3.4177;2.3367,-1.0092,3.7928;-.9669,-.5122,.6063;-2.1377,.2523,.1392;-2.8371,.1075,-1.0729;-2.8345,1.2442,.7966;-2.5266,-.7916,-2.2179;-4.8869,2.5647,.284;1.4612,-.5494,-.6553;3.6726,.0573,-1.6187;4.4154,-.1255,-.046;2.9238,1.7097,.8287;1.953,-2.9597,-.3661;2.8234,-2.2609,-1.7305;3.6771,-2.6033,-.2315;5.2544,2.1633,.1133;4.7132,2.4317,-1.5422;4.2169,3.5348,-.262;2.1837,2.0693,-2.1185;1.0665,1.5985,-.8418;1.7902,3.195,-.822;.3737,-.1717,4.1082;-.3167,1.1556,1.587;2.6916,-1.2096,4.7921;-2.6964,1.6838,1.7718;-5.2133,3.0272,-.6436;-4.502,3.3338,.9484;-5.7338,2.0697,.7578; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3051578/Gau-6833.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3051578/" 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 CONF370 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 1.7247 1.7147 1.3363 1.3345 1.3378 1.2177 1.4084 1.3531 1.0088 1.3231 1.339 1.4454 1.3144 1.5344 1.4986 1.5273 1.0908 1.5292 1.0961 1.0961 1.5248 1.5255 1.0963 1.3668 1.0901 1.0909 1.0923 1.092 1.0933 1.0919 1.0933 1.0911 1.092 1.4257 1.3557 1.0812 1.0792 1.4743 1.4069 1.3789 1.4886 1.0786 1.0867 1.0868 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92.8105 123.8428 117.2411 118.8579 112.6162 120.1386 127.1343 105.4276 111.5837 111.0687 108.3671 111.4147 107.2277 106.9431 115.49 108.101 108.8423 108.8557 109.2864 105.8284 110.0101 112.0642 108.3692 110.2416 107.7856 108.2399 120.608 109.7363 129.6373 111.0882 110.4019 112.0144 107.8433 107.9971 107.3196 111.5923 111.2614 111.4401 107.5011 107.4058 107.419 111.054 112.7568 111.0902 107.4108 107.4274 106.8335 124.1629 122.0354 113.7828 112.2816 123.5242 124.194 111.3836 120.4705 128.1372 123.6468 121.765 114.5863 127.9093 128.5564 103.5039 111.5524 120.0028 128.3959 106.8969 121.8216 131.2615 107.0732 107.2081 112.3884 107.4167 111.1717 111.3185 108.9979 109.4544 110.61 109.0856 109.342 109.3275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 178.0178 -0.5657 0.6936 179.7055 67.0053 -114.674 -115.8064 62.5143 -4.1431 176.3466 178.7112 -0.7991 0.4636 -175.9747 -0.1714 -178.7142 175.9646 -2.5783 -33.1805 -152.4139 87.0657 150.9444 31.7111 -88.8094 -0.576 -178.2414 -61.1973 176.627 62.1233 173.8307 51.655 -62.8488 56.6389 -65.5368 179.9594 -68.1158 110.1528 56.6633 -125.0681 173.3652 -8.3662 179.8665 -60.5416 58.9954 54.7995 174.3914 -66.0717 -62.0757 57.5162 177.0532 172.4447 -64.5366 54.8341 -65.7836 57.2351 176.6058 49.3587 172.3774 -68.252 -58.7946 61.2742 -178.8642 177.1232 -62.808 57.0536 59.1775 179.2463 -60.8921 -59.7868 60.8215 -179.2868 63.1011 -176.2907 -56.3989 -179.2333 -58.6251 61.2667 178.7568 0.3124 0.3399 -178.1044 -178.2773 1.8603 0.2043 -179.6582 -0.6296 -179.5468 179.2318 0.3146 -31.3403 146.319 148.1803 -34.1604 178.5927 -3.9871 0.475 177.8952 -178.2758 0.077 -0.1749 178.1779 -109.2634 10.7404 130.4569 73.5074 -166.4888 -46.7723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2372.3771242962 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= 1.11D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 6.30D-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) 0.00053 0.00277 0.00327 0.00377 0.00421 0.00431 0.00516 0.00862 0.01088 0.01185 0.01535 0.01602 0.01653 0.01769 0.01959 0.02037 0.02078 0.02348 0.02379 0.02410 0.02527 0.02931 0.03030 0.03404 0.03588 0.04136 0.04741 0.04753 0.04911 0.04974 0.05134 0.05274 0.05517 0.05524 0.05571 0.05594 0.05631 0.05656 0.06459 0.07706 0.07808 0.08826 0.10757 0.11015 0.12683 0.15389 0.15771 0.15853 0.15988 0.15995 0.16000 0.16000 0.16001 0.16001 0.16003 0.16011 0.16018 0.16031 0.16133 0.16187 0.16581 0.16896 0.17276 0.17611 0.18561 0.22187 0.22666 0.23682 0.23956 0.24297 0.24542 0.24862 0.24870 0.24967 0.25035 0.25160 0.25236 0.25901 0.27765 0.28386 0.29298 0.29605 0.29914 0.30019 0.30296 0.31628 0.32364 0.32687 0.33410 0.34075 0.34122 0.34142 0.34417 0.34436 0.34477 0.34583 0.34585 0.34597 0.34641 0.34723 0.34800 0.34910 0.35172 0.35255 0.35365 0.35777 0.35869 0.36084 0.36115 0.36212 0.39257 0.40524 0.42522 0.45052 0.46204 0.47868 0.50519 0.51386 0.52921 0.53822 0.54909 0.56738 0.58452 0.58799 0.61794 0.95547 -3.69569233e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 3.30514 3.28535 2.56248 2.55325 2.55975 2.32470 2.68655 2.57514 1.91124 2.53832 2.54845 2.75555 2.51065 2.91957 2.84555 2.90584 2.06263 2.90630 2.07370 2.07320 2.89799 2.89967 2.07384 2.59377 2.06416 2.06736 2.06901 2.06917 2.07179 2.06907 2.07197 2.06518 2.06915 2.70571 2.57192 2.04587 2.04159 2.79824 2.67583 2.62357 2.82819 2.03881 2.06072 2.05715 2.06085 1.61222 2.16991 2.04261 2.07067 1.96109 2.09292 2.22915 1.83446 1.95320 1.93701 1.88878 1.95291 1.85389 1.87317 2.02054 1.88204 1.89607 1.90044 1.90231 1.85554 1.92188 1.95863 1.88419 1.92960 1.88226 1.88474 2.12464 1.91080 2.24707 1.93481 1.92293 1.94203 1.88985 1.89061 1.88190 1.94349 1.93503 1.94086 1.88063 1.88182 1.87932 1.93207 1.95704 1.93372 1.88097 1.87969 1.87739 2.16154 2.12586 1.99551 1.96222 2.15254 2.16839 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0.00015 0.00012 0.00004 0.00000 0.00001 -0.00001 0.00003 0.00014 0.00012 0.00015 3.30509 3.28534 2.56254 2.55327 2.55971 2.32472 2.68658 2.57512 1.91125 2.53832 2.54844 2.75555 2.51065 2.91956 2.84555 2.90585 2.06263 2.90630 2.07370 2.07320 2.89799 2.89969 2.07384 2.59377 2.06416 2.06736 2.06900 2.06917 2.07179 2.06906 2.07197 2.06518 2.06915 2.70568 2.57192 2.04587 2.04159 2.79821 2.67583 2.62355 2.82815 2.03881 2.06071 2.05714 2.06085 1.61222 2.16979 2.04268 2.07072 1.96110 2.09289 2.22918 1.83444 1.95322 1.93699 1.88879 1.95293 1.85387 1.87314 2.02055 1.88205 1.89605 1.90042 1.90231 1.85555 1.92186 1.95861 1.88419 1.92961 1.88227 1.88475 2.12468 1.91080 2.24703 1.93482 1.92293 1.94207 1.88983 1.89061 1.88188 1.94349 1.93502 1.94087 1.88063 1.88182 1.87932 1.93205 1.95704 1.93372 1.88099 1.87968 1.87741 2.16146 2.12594 1.99551 1.96222 2.15256 2.16837 1.94393 2.09458 2.24446 2.15124 2.12003 2.01190 2.22984 2.24570 1.80703 1.95050 2.08218 2.25038 1.87164 2.12129 2.28995 1.85840 1.86401 1.96409 1.86549 1.95131 1.95405 1.91019 1.89344 1.91224 1.91529 1.91650 1.91602 3.09353 -0.01200 0.01207 3.13296 1.10231 -2.06614 -2.03795 1.07677 -0.03709 3.11170 3.10316 -0.03124 0.01047 -3.12404 -0.00644 -3.12437 3.12739 0.00946 -1.03539 -3.12480 1.06691 2.11448 0.02508 -2.06641 -0.01048 -3.13645 -0.97704 -3.10984 1.16920 3.11080 0.97801 -1.02614 1.05979 -1.07300 -3.07715 -1.09671 2.00128 1.08987 -2.09532 3.12868 -0.05652 -3.12759 -1.03598 1.05035 0.96009 3.05169 -1.14516 -1.06706 1.02455 3.11088 3.05119 -1.07454 1.00041 -1.10899 1.04846 3.12341 0.90824 3.06570 -1.14254 -1.00617 1.08753 -3.10533 3.10278 -1.08671 1.00362 1.04580 3.13950 -1.05336 -1.03542 1.06581 -3.11956 1.11769 -3.06426 -0.96645 -3.11004 -1.00881 1.08901 3.12582 0.00929 0.02356 -3.09297 -3.11749 0.03314 -0.00039 -3.13294 -0.00887 -3.12753 3.12358 0.00493 -0.46385 2.63377 2.67069 -0.51488 3.11305 -0.04606 0.00677 3.13084 -3.10600 0.00879 -0.00016 3.11463 -1.87283 0.21779 2.31054 1.28742 -2.90514 -0.81239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001465 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.842616e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 1.356 1.3511 1.3546 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 1.5336 1.5344 1.0974 1.3726 1.0923 1.094 1.0949 1.095 1.0963 1.0949 1.0964 1.0928 1.0949 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 92.3731 124.3267 117.0328 118.6405 112.362 119.9156 127.7211 105.1069 111.9102 110.9822 108.2193 111.8934 106.22 107.3245 115.7681 107.8329 108.6366 108.887 108.9942 106.3146 110.1153 112.2215 107.9562 110.5579 107.8453 107.9877 121.7329 109.4807 128.7478 110.8566 110.176 111.2703 108.2806 108.3238 107.8248 111.3536 110.8688 111.2033 107.7521 107.8203 107.677 110.6996 112.13 110.7938 107.7716 107.6982 107.5667 123.847 121.8027 114.334 112.427 123.3314 124.2395 111.3792 120.0103 128.5978 123.2572 121.4683 115.2731 127.7589 128.671 103.5352 111.7547 119.3005 128.9376 107.2376 121.5409 131.2042 106.4791 106.8003 112.5348 106.8836 111.8016 111.9585 109.445 108.4857 109.5644 109.7345 109.8096 109.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 177.2365 -0.6897 0.6917 179.5033 63.1432 -118.4089 -116.791 61.6569 -2.1249 178.2959 177.8084 -1.7709 0.5914 -179.0104 -0.3622 -179.0086 179.2014 0.5551 -59.306 -179.0149 61.1503 121.1595 1.4506 -118.3842 -0.5936 -179.7044 -55.9802 -178.1806 66.9905 178.2379 56.0375 -58.7914 60.7218 -61.4786 -176.3075 -62.8346 114.6583 62.4463 -120.0608 179.2629 -3.2442 -179.1913 -59.3495 60.1887 55.0174 174.8593 -65.6026 -61.131 58.7108 178.249 174.8161 -61.5701 57.3156 -63.5451 60.0687 178.9543 52.0339 175.6478 -65.4666 -57.6496 62.3112 -177.9225 177.774 -62.2653 57.501 59.9197 179.8805 -60.3532 -59.3366 61.0544 -178.7504 64.0293 -175.5797 -55.3845 -178.2037 -57.8127 62.3825 179.0885 0.5361 1.3501 -177.2023 -178.6115 1.9075 -0.0262 -179.5072 -0.5062 -179.1894 178.9692 0.286 -26.57 150.9186 153.0175 -29.4939 178.3682 -2.6288 0.3847 179.3878 -177.9696 0.497 -0.0115 178.4551 -107.3059 12.4789 132.3826 73.7558 -166.4593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0493389691 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:3.3056,-1.3959,2.432;-2.8069,-2.0706,-1.9512;-3.2299,-.4539,-3.3005;-1.2313,-.7307,-2.5467;-.7953,-1.6766,.2937;-.1134,.1874,1.3892;-3.8394,1.6126,-.0081;-3.8525,.939,-1.1468;2.3862,-.8413,-.1563;3.4818,.1604,-.5442;3.1729,1.6258,-.2355;2.1197,-.8233,1.3183;2.7301,-2.2473,-.6436;4.406,2.4847,-.4944;1.9888,2.1447,-1.0453;1.0259,-.3702,2.0012;1.1471,-.4781,3.4177;2.3367,-1.0092,3.7928;-.9669,-.5122,.6063;-2.1377,.2523,.1392;-2.8371,.1075,-1.0729;-2.8345,1.2442,.7966;-2.5266,-.7916,-2.2179;-4.8869,2.5647,.284;1.4612,-.5494,-.6553;3.6726,.0572,-1.6187;4.4154,-.1255,-.046;2.9238,1.7097,.8287;1.953,-2.9597,-.3661;2.8234,-2.2609,-1.7305;3.6771,-2.6033,-.2315;5.2544,2.1633,.1133;4.7132,2.4317,-1.5422;4.2169,3.5348,-.262;2.1837,2.0693,-2.1185;1.0665,1.5985,-.8418;1.7902,3.195,-.8221;.3737,-.1717,4.1082;-.3167,1.1556,1.587;2.6916,-1.2096,4.7921;-2.6964,1.6838,1.7718;-5.2133,3.0272,-.6436;-4.502,3.3339,.9484;-5.7338,2.0697,.7578; 0.000000 7.551934 0.000000 8.744277 2.147913 0.000000 6.768601 2.152435 2.153890 0.000000 4.633455 3.039992 4.510061 3.025361 0.000000 3.909530 4.848949 5.667202 4.193351 2.267100 0.000000 8.127495 4.290440 3.934707 4.328712 4.491814 4.226829 0.000000 8.336573 3.286086 2.639385 3.408584 4.273524 4.580036 1.323075 0.000000 2.802183 5.630392 6.447965 4.337314 3.319899 3.113689 6.693357 6.562893 0.000000 3.363161 6.819521 7.281590 5.197823 4.729725 4.082280 7.483072 7.400110 1.534415 0.000000 4.032891 7.236451 7.396953 5.503772 5.189681 3.938154 7.015970 7.117456 2.590810 1.529161 0.000000 1.724703 6.042987 7.077307 5.116269 3.205511 2.452282 6.572955 6.697002 1.498564 2.508357 3.085749 0.000000 3.242800 5.692134 6.767382 4.649182 3.692279 4.259882 7.646011 7.330559 1.527292 2.524276 3.919707 2.499925 0.000000 4.983334 8.654479 8.649614 6.806569 6.707519 5.408390 8.305565 8.427140 3.905996 2.501843 1.524836 4.410864 5.022275 0.000000 5.134367 6.448981 6.250866 4.570676 4.913930 3.765306 5.943615 5.965288 3.140853 2.533364 1.525473 3.796441 4.472272 2.502350 0.000000 2.536707 5.762255 6.799033 5.090030 2.817612 1.408388 5.624898 5.951682 2.593672 3.576654 3.687420 1.366811 3.663776 5.079737 4.066145 0.000000 2.544244 6.855327 8.018281 6.426092 3.868927 2.479227 6.400926 6.916547 3.800071 4.642782 4.677258 2.339369 4.704301 5.890936 5.244645 1.425745 0.000000 1.714714 7.783127 9.033831 7.279936 4.743251 3.634846 7.711283 8.154800 3.952974 4.635636 4.885728 2.490956 4.622753 5.905047 5.785817 2.310033 1.355659 0.000000 4.729552 3.514986 4.515277 3.171618 1.217735 1.353119 3.625406 3.675075 3.454399 4.644069 4.734787 3.182923 4.270942 6.249893 4.303912 2.436624 3.517677 4.616743 0.000000 6.132153 3.195884 3.677409 3.000352 2.355101 2.379987 2.183544 2.250769 4.663551 5.661693 5.498160 4.546738 5.527823 6.942977 4.691765 3.723272 4.698053 5.912690 1.474260 0.000000 7.230397 2.348767 2.330581 2.335270 3.036433 3.672480 2.098472 1.314449 5.387347 6.341278 6.255174 5.581664 6.060063 7.645155 5.238394 4.959990 6.031810 7.189622 2.588769 1.406935 0.000000 6.880812 4.305700 4.452633 4.200947 3.597522 2.978581 1.339041 2.214985 5.701967 6.547377 6.107339 5.393589 6.725313 7.458515 5.240956 4.354280 5.068474 6.387150 2.570818 1.378943 2.187925 0.000000 7.483404 1.336261 1.334486 1.337785 3.176232 4.448928 3.519511 2.429087 5.328001 6.309392 6.500611 5.838978 5.677182 7.859079 5.512335 5.531565 6.734515 7.734773 3.238299 2.607081 1.488577 3.650516 0.000000 9.349753 5.550563 4.970555 5.677693 5.893223 5.445991 1.445388 2.400008 8.043169 8.746579 8.130931 7.851193 9.057353 9.325754 7.015624 6.820816 7.449014 8.790004 4.993792 3.595329 3.475701 2.493785 4.805788 0.000000 3.694631 4.712791 5.386284 3.295375 2.694963 2.683735 5.760952 5.540007 1.090833 2.144571 2.799609 2.098546 2.119804 4.231258 2.772843 2.697909 4.085721 4.556731 2.736520 3.771703 4.368217 4.876195 4.289792 7.132860 0.000000 4.319056 6.828130 7.122799 5.052746 5.159991 4.837219 7.838554 7.591265 2.144999 1.096119 2.150168 3.436940 2.673969 2.773903 2.742539 4.504608 5.659491 5.675052 5.176868 6.073554 6.532790 7.041623 6.285669 9.119921 2.487281 0.000000 2.997638 7.718519 8.315642 6.205214 5.447238 4.761125 8.435859 8.408504 2.154609 1.096132 2.155709 2.760115 2.774749 2.648540 3.470035 3.967343 4.775285 4.454044 5.435459 6.566599 7.328592 7.426087 7.304224 9.689131 3.046047 1.748832 0.000000 3.515749 7.406805 7.720100 5.883364 5.058156 3.443318 6.815471 7.100366 2.786936 2.143986 1.096255 2.702232 4.226486 2.132629 2.139088 3.050049 3.826989 4.064793 4.486008 5.312124 6.274720 5.777189 6.726470 7.876272 3.073279 3.046464 2.521488 0.000000 3.479206 5.095122 6.461610 4.456839 3.104025 4.154058 7.388246 7.036595 2.172361 3.479073 4.746852 2.725700 1.090141 5.972905 5.149568 3.628979 4.596218 4.609626 3.932135 5.225549 5.731779 6.476485 5.310023 8.816269 2.476974 3.691611 3.768067 4.916638 0.000000 4.278696 5.637913 6.509442 4.410039 4.187330 4.934796 7.897057 7.426173 2.164360 2.775487 4.178976 3.443397 1.090942 5.153021 4.536048 4.553181 5.700189 5.684242 4.783818 5.867255 6.171215 7.119235 5.569451 9.316325 2.437445 2.471338 3.151450 4.724949 1.762778 0.000000 2.947903 6.729300 7.857779 5.740969 4.597437 4.978238 8.620926 8.371372 2.185528 2.788147 4.259088 2.827639 1.092339 5.146709 5.104537 4.123154 4.922772 4.531332 5.161464 6.488696 7.105729 7.632829 6.761128 10.015759 3.050979 3.000467 2.592067 4.504778 1.765631 1.758660 0.000000 4.673498 9.336664 9.512418 7.583817 7.167682 5.860502 9.111197 9.274770 4.162593 2.754255 2.177848 4.494179 5.137931 1.091972 3.465056 5.278543 5.896255 5.667140 6.790128 7.635144 8.432428 8.169517 8.643440 10.150653 4.726278 3.152312 2.442960 2.479719 6.113433 5.374257 5.032617 0.000000 5.694388 8.774465 8.631961 6.807823 7.112825 6.076758 8.727619 8.703778 4.248386 2.769693 2.174723 5.050117 5.160742 1.093279 2.784196 5.831228 6.766479 6.778674 6.748841 7.383253 7.913913 7.990499 7.953674 9.773209 4.499905 2.593561 2.977716 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5.891187 7.894311 5.500442 5.009152 6.098019 7.253992 2.601064 1.415988 0.000000 6.934553 4.337362 4.496059 4.258210 3.634076 2.992216 1.348580 2.236351 5.652788 6.575812 6.283102 5.406467 6.590621 7.666155 5.283505 4.392160 5.138623 6.457265 2.586357 1.388331 2.202879 0.000000 7.549847 1.356008 1.351120 1.354562 3.155413 4.520769 3.547305 2.439496 5.344432 6.403776 6.813790 5.888793 5.519997 8.149810 5.917185 5.601032 6.808565 7.807355 3.263748 2.628417 1.496613 3.675577 0.000000 9.425569 5.593886 5.016357 5.745059 5.957124 5.485595 1.458175 2.425732 8.005740 8.782567 8.331401 7.884478 8.926346 9.560214 7.088345 6.882410 7.545550 8.886997 5.036252 3.630544 3.510685 2.520154 4.842187 0.000000 3.726273 4.855752 5.454978 3.384917 2.665094 2.635452 5.690216 5.505466 1.091497 2.152388 2.848823 2.092124 2.134360 4.267651 2.796794 2.670528 4.070650 4.567094 2.678631 3.701391 4.341338 4.778077 4.353843 7.046562 0.000000 4.367797 6.903822 7.131683 5.070076 5.077228 4.840703 7.768460 7.536860 2.151631 1.097356 2.159186 3.453711 2.718410 2.771040 2.782452 4.518391 5.687542 5.724157 5.121293 6.003786 6.479127 6.957819 6.293790 9.025136 2.463826 0.000000 3.040692 7.786231 8.368060 6.242889 5.403185 4.875683 8.521530 8.478529 2.161908 1.097091 2.160372 2.817111 2.753016 2.679537 3.487071 4.067291 4.893413 4.560822 5.468261 6.615732 7.371753 7.501180 7.350886 9.776009 3.051244 1.756182 0.000000 3.307644 7.802297 8.173806 6.312931 5.248129 3.722640 7.220078 7.530256 2.819369 2.147158 1.097429 2.690579 4.240819 2.141871 2.144502 3.160261 3.842155 3.939005 4.753662 5.658225 6.668031 6.129944 7.142234 8.266700 3.167349 3.052040 2.500894 0.000000 3.625845 4.905066 6.219626 4.174614 2.852790 4.041197 7.181069 6.804713 2.180290 3.495258 4.776211 2.747596 1.092304 6.005997 5.183655 3.594892 4.618031 4.710639 3.734474 5.005462 5.484093 6.280654 5.062171 8.624937 2.484033 3.723656 3.759931 4.943240 0.000000 4.382796 5.543440 6.323006 4.188027 4.002065 4.874850 7.724635 7.237027 2.172969 2.777998 4.219737 3.463767 1.094000 5.171614 4.639561 4.544486 5.729079 5.766285 4.640966 5.693567 5.975740 6.954766 5.391526 9.141965 2.458991 2.501136 3.095961 4.753372 1.771899 0.000000 3.057251 6.598153 7.693253 5.550040 4.400261 4.929752 8.505388 8.230585 2.187414 2.801636 4.260722 2.836784 1.094871 5.165379 5.136384 4.111189 4.954671 4.619285 5.030913 6.351606 6.945334 7.522354 6.595778 9.912079 3.059277 3.074500 2.563912 4.460246 1.773088 1.768865 0.000000 4.650414 9.579847 9.778949 7.824051 7.253421 6.105962 9.408889 9.562484 4.194715 2.758035 2.184849 4.569574 5.142006 1.094958 3.484027 5.448590 6.061029 5.755444 6.967250 7.864722 8.675912 8.435337 8.888074 10.448441 4.764542 3.124290 2.460256 2.491922 6.132232 5.342248 5.020096 0.000000 5.679074 8.988132 8.837396 7.016906 7.126547 6.178427 8.829371 8.836288 4.267019 2.788799 2.179816 5.073267 5.201466 1.096342 2.794584 5.888604 6.810768 6.796071 6.806849 7.462492 8.034048 8.055993 8.136884 9.840319 4.496508 2.591818 3.033383 3.064375 6.203274 5.087246 5.365137 1.770009 0.000000 5.559958 9.534541 9.436481 7.712200 7.391833 5.929945 8.650404 8.924991 4.773737 3.481086 2.182928 5.094372 6.014693 1.094903 2.760998 5.613361 6.275388 6.297896 6.838839 7.450949 8.242462 7.782280 8.651942 9.516176 4.992419 3.779409 3.694934 2.492474 6.912962 6.173919 6.170004 1.769614 1.769117 0.000000 5.710086 6.785070 6.398145 4.790708 5.337399 4.490424 6.326088 6.265739 3.489442 2.803154 2.178540 4.388895 4.642050 2.806776 1.096438 4.790122 6.005140 6.497278 4.838049 5.149798 5.565004 5.714542 5.767586 7.342669 3.040625 2.586640 3.779417 3.064834 5.348543 4.494871 5.312166 3.816380 2.634020 3.151756 0.000000 4.755874 5.929143 5.902362 4.289002 4.044712 2.785125 5.093173 5.250725 2.842269 2.836593 2.193679 3.249689 4.248016 3.486918 1.092847 3.253626 4.461330 5.181430 3.324234 3.736097 4.493080 4.241141 5.016848 6.179638 2.232472 3.174791 3.847034 2.491968 4.700385 4.462344 5.001657 4.343279 3.817380 3.757312 1.768602 0.000000 5.621507 7.602899 7.309915 5.860382 5.791110 4.254419 6.204401 6.516572 4.144157 3.501825 2.178607 4.471885 5.580089 2.738516 1.094949 4.531156 5.462206 6.021670 5.000119 5.262042 5.986329 5.454601 6.585461 7.028118 3.811104 3.776978 4.317347 2.502716 6.215526 5.731641 6.149354 3.747650 3.101224 2.523257 1.769471 1.765090 0.000000 3.619330 7.161695 8.341024 6.963830 4.336172 2.792670 6.247618 6.928784 4.775491 5.656779 5.483933 3.371116 5.710578 6.765512 5.701634 2.219377 1.082627 2.163905 3.820538 4.786990 6.175523 4.910395 7.060491 7.173079 4.874451 6.635405 5.926568 4.624154 5.499360 6.679484 5.991538 6.931902 7.642241 6.961910 6.666572 5.013428 5.954804 0.000000 4.547240 5.478134 6.029440 4.778047 3.167334 1.011386 3.928903 4.539773 3.784223 4.559522 4.144873 3.168161 5.037215 5.565546 3.603766 2.085911 2.863447 4.090362 2.049651 2.520640 3.868359 2.643646 4.902965 4.985445 3.264049 5.244399 5.325519 3.717609 4.985111 5.650580 5.755281 6.167604 6.189535 5.715276 4.415145 2.648278 3.842858 2.927687 0.000000 2.463434 8.814921 10.148125 8.415591 5.774542 4.650606 8.675808 9.187064 5.012205 5.595978 5.687496 3.567515 5.635239 6.643490 6.540948 3.370772 2.203200 1.080364 5.658432 6.932344 8.237979 7.331937 8.821749 9.707227 5.636693 6.661549 5.354436 4.761501 5.619021 6.704819 5.411595 6.380863 7.587460 6.980926 7.482409 6.194020 6.905693 2.644615 5.011292 0.000000 6.830900 5.320611 5.573919 5.218508 4.182547 3.003605 2.122471 3.247831 5.936282 6.785036 6.326301 5.454667 7.005490 7.671360 5.413136 4.286653 4.778201 6.127794 3.043852 2.250528 3.270362 1.078891 4.724031 2.814845 5.184122 7.299703 7.644387 6.005666 6.741785 7.486102 7.850658 8.399409 8.183814 7.680426 6.010278 4.422252 5.434036 4.377213 2.407243 6.913084 0.000000 9.953613 6.016173 5.045686 5.900669 6.549515 6.051356 2.091444 2.719596 8.328189 8.961270 8.436860 8.357511 9.280794 9.558936 7.079478 7.456309 8.220943 9.535079 5.623266 4.197940 3.894220 3.214531 5.090622 1.090485 7.327512 9.104459 9.996212 8.477407 9.071927 9.393103 10.291243 10.511487 9.747486 9.464745 7.213441 6.270933 6.946815 7.925968 5.505399 10.394105 3.566142 0.000000 9.281295 6.340953 5.955491 6.429224 6.241508 5.409539 2.077958 3.307856 8.136721 8.866850 8.285813 7.845146 9.172403 9.488268 7.103568 6.740184 7.233815 8.583110 5.209369 3.954933 4.191553 2.628775 5.623926 1.088595 7.254433 9.219960 9.814821 8.095800 8.905327 9.489495 10.099980 10.345055 9.871047 9.355889 7.496958 6.220451 6.928203 6.749375 4.773061 9.330789 2.477239 1.782097 0.000000 10.114469 5.653778 5.160519 6.173622 6.383047 6.183610 2.092987 2.733722 8.735154 9.619565 9.268618 8.592217 9.540589 10.542873 8.062123 7.566672 8.179679 9.528846 5.593439 4.185906 3.892140 3.201610 5.095744 1.090553 7.774970 9.852672 10.601783 9.195706 9.135993 9.754739 10.534596 11.410751 10.815872 10.542745 8.295602 7.115659 8.062101 7.754997 5.784790 10.321202 3.537390 1.784521 1.782655 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:-4.0075,.8649,-1.2364;3.2708,-1.2612,-2.1656;4.2398,-2.1732,-.4531;2.0719,-2.1913,-.6058;.5653,.1088,-1.7094;-.2947,1.3481,.0034;3.8066,1.4381,1.1612;4.1685,.2638,.6188;-2.1453,-1.1155,-.3955;-3.0344,-1.6879,.7309;-2.9746,-.9415,2.0743;-2.4421,.3363,-.6628;-2.2559,-1.9675,-1.6708;-3.9952,-1.5347,3.0531;-1.5675,-.9599,2.6862;-1.6307,1.4276,-.476;-2.2516,2.6825,-.7752;-3.5395,2.5386,-1.191;.7193,.7131,-.6489;2.0416,.7876,.0133;3.1127,-.1336,-.0829;2.5465,1.7885,.8323;3.1725,-1.4325,-.8241;4.7505,2.1777,1.9909;-1.1059,-1.1585,-.0651;-2.7415,-2.7331,.8919;-4.0738,-1.7095,.3805;-3.2515,.1048,1.8927;-1.6157,-1.5694,-2.4613;-1.9472,-2.9967,-1.465;-3.2854,-1.9944,-2.0425;-5.0104,-1.4921,2.645;-3.7653,-2.5848,3.2684;-3.9934,-.9923,4.0042;-1.2326,-1.9898,2.857;-.8319,-.4724,2.0416;-1.5564,-.442,3.6509;-1.743,3.6341,-.6862;-.0965,1.7955,.8886;-4.2399,3.3039,-1.4927;2.1102,2.7136,1.1755;5.0455,1.5625,2.8415;4.2625,3.0842,2.3445;5.6296,2.438,1.4004; 0.3240766 0.1254951 0.1212010 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= 673 673 673 673 673 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 5.41417322e-03 2.63776469e+00 3.45328097e+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 0.013634163 -0.006063432 0.000263046 -0.003247435 -0.016196655 0.002067273 -0.007271467 0.002455903 -0.013802400 0.015594010 -0.000314644 -0.004813595 0.003545532 -0.018644446 -0.005205996 -0.000051034 0.004166426 0.001385605 -0.005502945 0.009716276 0.006921397 -0.011424435 -0.000234362 -0.015368736 -0.002904642 -0.000061137 -0.001800159 0.003443821 -0.000644851 -0.002124517 0.000403257 0.000867210 0.001306630 -0.001644440 0.000304674 -0.005988166 0.000419703 -0.004608475 -0.002853594 0.003231847 0.002628725 0.000410872 -0.004753484 0.001479657 -0.001157067 0.002229108 -0.000042175 0.004058406 -0.005391575 0.002777081 0.002323374 -0.000074426 -0.000157073 0.010347543 -0.005021315 0.013023492 0.000747283 0.003386686 -0.003238325 0.001090423 0.007533103 -0.006969280 -0.000652985 0.004577950 0.002261705 0.010431847 -0.004060165 0.009161479 0.009252066 -0.005794314 0.006151306 0.001742871 -0.001192757 0.000629382 0.000936505 -0.000250444 0.000313221 -0.001173136 0.000296147 -0.000250576 0.000634245 -0.000348612 -0.000452025 0.001033461 -0.001409115 -0.001087730 0.000809223 0.000135483 0.000378004 -0.002173057 0.001636165 0.000009185 0.001033798 0.001480172 -0.001069358 0.001205780 0.000101801 -0.000457028 -0.002129797 -0.000733701 0.002021683 0.000373785 0.000985202 -0.000351376 -0.001913588 -0.000829148 -0.001479902 0.000722387 0.000251059 0.002197128 0.000555162 -0.000986716 0.000283830 0.000484217 -0.000548994 0.002033451 -0.000018026 0.000586768 -0.000316859 0.000734618 0.000039743 0.000250999 0.000036528 -0.000080745 0.000268622 -0.001656819 0.001231365 0.000786275 0.001412498 -0.001221174 -0.001526003 0.000510798 0.018644446 0.004814030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1559.37419297512 -1559.37419427299 -0.000001297867 -1559.37419427535 -0.000000002367 -1559.37419428701 -0.000000011659 -1559.37419428787 -0.000000000858 -1559.37419428802 -0.000000000149 -1559.37419428807 -0.000000000052 -1559.37419428791 0.000000000159 -1559.37419428791 0.000000000006 -1559.37419429 9 1.554248874449e+03 -8.373484753850e+03 2.906139349781e+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) PT81597.900S 2022-01-13T06:08:09.000 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 -0.182087 -0.085413 -0.130075 -0.088783 -0.374247 -0.009310 0.174887 -0.235209 0.543940 -0.654866 0.142681 0.393821 -0.548346 -0.652580 -0.595404 -0.294037 0.096867 -0.487381 -0.454131 1.051128 -1.112254 -0.087905 0.472181 -0.300490 0.153244 0.153638 0.153272 0.156731 0.167523 0.152257 0.160437 0.147050 0.148804 0.143426 0.148802 0.145932 0.145712 0.158949 0.303216 0.202991 0.189213 0.196798 0.183282 0.205733 -0.00000 -88.87690 -24.72097 -24.71930 -24.71721 -19.10336 -14.42030 -14.36134 -14.35537 -10.44227 -10.29656 -10.23503 -10.23262 -10.21578 -10.21412 -10.20595 -10.20378 -10.19949 -10.18071 -10.17937 -10.16540 -10.15844 -10.15199 -10.14868 -10.14852 -7.96310 -5.92595 -5.92225 -5.91915 -1.32555 -1.23816 -1.23527 -1.08631 -1.05550 -0.94795 -0.88151 -0.87833 -0.82323 -0.81775 -0.77602 -0.76375 -0.74371 -0.71953 -0.70468 -0.67719 -0.67299 -0.66383 -0.62613 -0.62242 -0.60698 -0.60515 -0.59160 -0.58369 -0.56380 -0.55753 -0.54210 -0.53148 -0.50826 -0.49903 -0.49107 -0.48268 -0.48206 -0.46851 -0.46074 -0.45074 -0.44730 -0.44454 -0.43619 -0.43341 -0.43152 -0.42447 -0.42178 -0.42053 -0.41804 -0.40594 -0.40261 -0.39579 -0.39349 -0.38841 -0.37781 -0.36796 -0.36185 -0.35652 -0.34797 -0.33625 -0.33047 -0.31780 -0.31451 -0.31089 -0.29161 -0.28931 -0.28606 -0.27292 -0.25231 -0.23247 -0.03768 -0.02535 -0.02232 -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 0.05439 0.05744 0.05972 0.06237 0.06660 0.07012 0.07371 0.07483 0.07686 0.08159 0.08481 0.08967 0.09183 0.09509 0.10083 0.10486 0.10581 0.10773 0.10952 0.11279 0.11594 0.12160 0.12513 0.12896 0.13284 0.13545 0.13790 0.13830 0.14284 0.14885 0.15220 0.15255 0.15476 0.15536 0.15955 0.16259 0.16584 0.17102 0.17169 0.17503 0.17861 0.18187 0.18764 0.19076 0.19219 0.19291 0.19504 0.19679 0.19840 0.20057 0.20206 0.20933 0.21151 0.21201 0.21488 0.21698 0.21953 0.22290 0.22519 0.22732 0.22973 0.23052 0.23380 0.23772 0.23915 0.24114 0.24392 0.24920 0.25115 0.25329 0.25562 0.26015 0.26171 0.26582 0.26626 0.26958 0.27467 0.27531 0.27978 0.28191 0.28579 0.28763 0.29389 0.29568 0.29915 0.30139 0.30750 0.30965 0.31335 0.31449 0.31773 0.32380 0.32915 0.33014 0.33758 0.33780 0.34345 0.34541 0.35256 0.35368 0.36014 0.36256 0.36941 0.37123 0.37644 0.37780 0.38101 0.38683 0.39146 0.39285 0.39674 0.40481 0.41032 0.41612 0.41943 0.42556 0.43046 0.43502 0.44010 0.44572 0.44999 0.45567 0.46286 0.46676 0.47122 0.48187 0.48481 0.48904 0.48985 0.49820 0.50601 0.51092 0.51408 0.51713 0.52608 0.53361 0.53405 0.54520 0.55125 0.55986 0.56634 0.56765 0.58089 0.58328 0.58802 0.58897 0.59851 0.60429 0.61128 0.61538 0.61951 0.62556 0.63236 0.63612 0.64400 0.65225 0.65676 0.66027 0.66386 0.67483 0.67782 0.68482 0.69040 0.69530 0.69664 0.70412 0.70609 0.70828 0.71523 0.72199 0.72296 0.72540 0.73043 0.73409 0.74306 0.74933 0.75463 0.75551 0.75918 0.77277 0.77409 0.77897 0.78337 0.79065 0.79648 0.79987 0.80507 0.81096 0.81487 0.82189 0.82793 0.83338 0.84916 0.85097 0.85563 0.85803 0.86601 0.87314 0.88334 0.88658 0.89121 0.89932 0.91154 0.91648 0.92506 0.93080 0.95231 0.95986 0.96446 0.97498 0.97729 0.98877 0.99112 0.99491 1.00685 1.02021 1.02944 1.04066 1.04963 1.05422 1.06993 1.07355 1.08444 1.09870 1.10702 1.11484 1.12148 1.13211 1.13485 1.14621 1.15613 1.17081 1.17931 1.19284 1.20641 1.22024 1.23381 1.23928 1.25408 1.26141 1.28084 1.28341 1.29101 1.29860 1.30123 1.32191 1.33793 1.34797 1.36754 1.38083 1.38461 1.40511 1.41497 1.42720 1.43391 1.43742 1.43992 1.44323 1.45566 1.46036 1.46787 1.47089 1.47488 1.48358 1.48890 1.49446 1.50441 1.50646 1.52055 1.52567 1.52877 1.53015 1.54156 1.54647 1.55137 1.55353 1.55451 1.56528 1.57446 1.58032 1.58180 1.59622 1.60017 1.60502 1.61432 1.63029 1.63412 1.63847 1.64487 1.65235 1.65573 1.66039 1.66797 1.67111 1.67362 1.68133 1.68887 1.69549 1.70460 1.71468 1.72285 1.72907 1.73404 1.74654 1.75616 1.75948 1.76389 1.77377 1.77447 1.78348 1.79399 1.80482 1.80616 1.81398 1.81752 1.82677 1.85291 1.85828 1.86925 1.87579 1.87917 1.89294 1.90654 1.91401 1.92385 1.93971 1.94751 1.94964 1.97260 1.97948 1.99728 2.00983 2.01138 2.02067 2.03043 2.03645 2.05467 2.06018 2.06627 2.06701 2.07901 2.08582 2.08650 2.09957 2.11072 2.12310 2.13229 2.14301 2.15741 2.15861 2.17132 2.18253 2.19426 2.20175 2.21196 2.21616 2.22736 2.23447 2.25519 2.27784 2.28943 2.30706 2.33141 2.35260 2.35917 2.36684 2.39882 2.40381 2.42916 2.43259 2.44323 2.45957 2.46432 2.47816 2.48005 2.48360 2.49750 2.50291 2.51747 2.52924 2.53381 2.53865 2.54956 2.55127 2.56407 2.57165 2.57304 2.58461 2.59150 2.61145 2.61641 2.64327 2.65235 2.65942 2.66926 2.67145 2.69397 2.70734 2.71251 2.72353 2.73131 2.73393 2.74744 2.75466 2.76236 2.76602 2.77292 2.78398 2.79453 2.79780 2.81053 2.82197 2.82695 2.83515 2.85296 2.87911 2.88547 2.89960 2.91884 2.92191 2.93288 2.93481 2.94283 2.95888 2.96418 2.97262 3.00032 3.00579 3.01006 3.03359 3.04000 3.05380 3.07084 3.08347 3.08862 3.11688 3.14583 3.15711 3.18138 3.19542 3.20330 3.22693 3.24547 3.27880 3.31723 3.33697 3.36891 3.39108 3.39705 3.43822 3.48386 3.50784 3.52533 3.56140 3.60294 3.63150 3.66890 3.70771 3.71053 3.72931 3.74459 3.74644 3.74848 3.76818 3.77496 3.78621 3.79294 3.79614 3.81392 3.81844 3.83490 3.84082 3.84555 3.84825 3.88245 3.88618 3.91118 3.93947 3.96006 3.99893 4.00317 4.01795 4.02851 4.09820 4.12686 4.14342 4.15657 4.16772 4.17443 4.24549 4.25314 4.31117 4.31576 4.37609 4.44250 4.55329 4.73387 4.86580 4.92064 4.93124 4.98380 5.08064 5.15933 5.32386 5.44292 5.82435 6.32617 6.35574 6.37652 6.38205 6.39860 6.45213 6.48870 6.73621 6.75172 8.03704 17.32583 17.50681 17.55323 23.53735 23.62343 23.74780 23.83288 23.85133 23.88334 23.90805 23.92785 23.94438 23.95056 23.98099 24.00352 24.01208 24.10647 24.11421 24.17271 35.50206 35.57543 35.65394 50.05106 66.75343 66.77023 66.82536 189.21656 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 -0.177068 -0.093683 -0.132325 -0.094446 -0.377956 0.013887 0.132631 -0.217570 0.547898 -0.728915 0.226775 0.395139 -0.568146 -0.665594 -0.599016 -0.256354 0.020529 -0.458827 -0.445791 1.345372 -1.244396 -0.206463 0.438762 -0.288061 0.156295 0.156203 0.156179 0.155287 0.169041 0.152495 0.162393 0.147051 0.148123 0.144401 0.148819 0.146314 0.145704 0.162538 0.294659 0.206416 0.193373 0.202140 0.185144 0.201044 -0.00000 -6.49224413e-02 3.30362596e+00 3.13540667e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1650 8.3970 7.9694 11.5779 -147.1491 -130.7727 -154.8585 21.9552 17.2154 7.5398 -2.8890 13.4874 -10.5984 21.9552 17.2154 7.5398 79.4070 40.0106 19.1215 35.2272 103.4332 41.6196 47.1240 11.2918 12.8639 35.4848 -8309.9877 -2117.9518 -2110.2382 261.9789 291.1984 -35.3046 73.7764 43.2127 99.6748 -1579.5812 -1671.5331 -695.4878 108.5422 116.9034 27.0530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1559.3741943 1.63E-9 6.678E-6 5.7194677,-3.4847088,-2.2347589,-17.9823609,-13.6034925,3.4598975 C01 [X(C16H20F3N3O1S1)] -0.6416336 3.7101476 2.5636001 -0.000011509 0.000009731 -0.000001454 0.000002961 -0.000014201 0.000007352 -0.000004537 -0.000010588 -0.000004149 0.000000165 -0.000007436 0.000004274 0.000006559 -0.000013929 -0.000001339 -0.000014371 0.000007717 -0.000008888 0.000014449 -0.000003123 0.000000805 0.000001817 -0.000000797 -0.000010099 0.000000611 0.000002554 0.000007674 -0.000000398 0.000004375 -0.000001273 0.000005139 0.000002628 -0.000000212 0.000011883 0.000006579 0.000004054 0.000006791 0.000004739 0.000008408 -0.000002932 0.000003134 -0.000004286 -0.000010693 -0.000000075 -0.000006344 0.000004089 0.000004239 0.000025314 -0.000003265 0.000000911 -0.000013870 0.000003571 0.000009513 0.000006138 0.000003345 0.000014191 0.000010274 -0.000000248 -0.000008393 0.000009320 -0.000004400 -0.000015748 0.000000034 0.000000981 -0.000007801 -0.000008497 0.000008238 0.000002627 0.000014609 -0.000003619 -0.000006592 -0.000003611 0.000000443 -0.000003147 0.000001919 0.000000486 0.000001039 0.000001178 -0.000000979 0.000003010 0.000001860 -0.000001282 0.000004161 -0.000003766 0.000002350 -0.000001876 0.000006796 0.000002348 -0.000002794 0.000005559 0.000001872 0.000001508 0.000004360 -0.000002609 0.000005941 -0.000002568 -0.000002548 0.000000369 -0.000003397 -0.000003139 0.000003250 -0.000006672 -0.000000065 -0.000001972 -0.000003277 0.000000279 0.000000146 -0.000001796 -0.000002605 0.000000828 -0.000007298 0.000002505 0.000008338 0.000003245 0.000002679 0.000006140 -0.000011232 0.000002321 0.000014422 0.000002911 -0.000000573 0.000003144 -0.000005161 -0.000004872 -0.000012242 -0.000006719 -0.000006323 -0.000007721 -0.000004980 -0.000004913 -0.000006797 -0.000005195 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:3.3645,-1.3067,2.4104;-2.9146,-2.266,-1.8334;-3.3463,-.717,-3.2887;-1.3165,-.9786,-2.5573;-.7527,-1.6882,.2635;-.147,.1874,1.4141;-3.9082,1.5443,-.0628;-3.9355,.803,-1.1826;2.3349,-.7745,-.1884;3.4793,.1734,-.6111;3.3348,1.6375,-.1628;2.1226,-.7691,1.3024;2.5684,-2.1949,-.7291;4.5934,2.4301,-.5364;2.084,2.3038,-.751;1.0323,-.3336,2.0133;1.1842,-.414,3.4347;2.3963,-.9138,3.7999;-.9721,-.5243,.5958;-2.1671,.2051,.1136;-2.893,-.0145,-1.0822;-2.8699,1.2272,.7373;-2.6184,-.9899,-2.1836;-4.94,2.548,.1703;1.4068,-.4071,-.6298;3.5541,.1428,-1.7055;4.4258,-.2261,-.2262;3.2424,1.6489,.9307;1.7511,-2.8599,-.4411;2.6281,-2.1777,-1.8214;3.5049,-2.6158,-.3488;5.4902,1.9878,-.0903;4.735,2.4485,-1.6234;4.5247,3.4673,-.1925;2.1154,2.2877,-1.8469;1.1646,1.8037,-.4363;2.0159,3.35,-.4353;.4124,-.1166,4.1333;-.3775,1.1514,1.6154;2.7786,-1.0957,4.7938;-2.7154,1.7212,1.6839;-4.9275,3.2766,-.641;-4.7297,3.0462,1.1151;-5.9162,2.0641,.2174; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization penthiopyrad_2 CONF370 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:3.3645,-1.3067,2.4104;-2.9146,-2.266,-1.8334;-3.3463,-.717,-3.2887;-1.3165,-.9786,-2.5573;-.7527,-1.6882,.2635;-.147,.1874,1.4141;-3.9082,1.5443,-.0628;-3.9355,.803,-1.1826;2.3349,-.7745,-.1884;3.4793,.1734,-.6111;3.3348,1.6375,-.1628;2.1226,-.7691,1.3024;2.5684,-2.1949,-.7291;4.5934,2.4301,-.5364;2.084,2.3038,-.751;1.0323,-.3336,2.0133;1.1842,-.414,3.4347;2.3963,-.9138,3.7999;-.9721,-.5243,.5958;-2.1671,.2051,.1136;-2.893,-.0145,-1.0822;-2.8699,1.2272,.7373;-2.6184,-.9899,-2.1836;-4.94,2.548,.1703;1.4068,-.4071,-.6298;3.5541,.1428,-1.7055;4.4258,-.2261,-.2262;3.2424,1.6489,.9307;1.7511,-2.8599,-.4411;2.6281,-2.1777,-1.8214;3.5049,-2.6158,-.3488;5.4902,1.9878,-.0903;4.735,2.4485,-1.6234;4.5247,3.4673,-.1925;2.1154,2.2877,-1.8469;1.1646,1.8037,-.4363;2.0159,3.35,-.4353;.4124,-.1166,4.1333;-.3775,1.1514,1.6154;2.7786,-1.0957,4.7938;-2.7154,1.7212,1.6839;-4.9275,3.2766,-.641;-4.7297,3.0462,1.1151;-5.9162,2.0641,.2174; Optimization penthiopyrad_2 CONF370 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/CONF370/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 1.356 1.3511 1.3546 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 1.5336 1.5344 1.0974 1.3726 1.0923 1.094 1.0949 1.095 1.0963 1.0949 1.0964 1.0928 1.0949 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 92.3731 124.3267 117.0328 118.6405 112.362 119.9156 127.7211 105.1069 111.9102 110.9822 108.2193 111.8934 106.22 107.3245 115.7681 107.8329 108.6366 108.887 108.9942 106.3146 110.1153 112.2215 107.9562 110.5579 107.8453 107.9877 121.7329 109.4807 128.7478 110.8566 110.176 111.2703 108.2806 108.3238 107.8248 111.3536 110.8688 111.2033 107.7521 107.8203 107.677 110.6996 112.13 110.7938 107.7716 107.6982 107.5667 123.847 121.8027 114.334 112.427 123.3314 124.2395 111.3792 120.0103 128.5978 123.2572 121.4683 115.2731 127.7589 128.671 103.5352 111.7547 119.3005 128.9376 107.2376 121.5409 131.2042 106.4791 106.8003 112.5348 106.8836 111.8016 111.9585 109.445 108.4857 109.5644 109.7345 109.8096 109.7804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 177.2365 -0.6897 0.6917 179.5033 63.1432 -118.4089 -116.791 61.6569 -2.1249 178.2959 177.8084 -1.7709 0.5914 -179.0104 -0.3622 -179.0086 179.2014 0.5551 -59.306 -179.0149 61.1503 121.1595 1.4506 -118.3842 -0.5936 -179.7044 -55.9802 -178.1806 66.9905 178.2379 56.0375 -58.7914 60.7218 -61.4786 -176.3075 -62.8346 114.6583 62.4463 -120.0608 179.2629 -3.2442 -179.1913 -59.3495 60.1887 55.0174 174.8593 -65.6026 -61.131 58.7108 178.249 174.8161 -61.5701 57.3156 -63.5451 60.0687 178.9543 52.0339 175.6478 -65.4666 -57.6496 62.3112 -177.9225 177.774 -62.2653 57.501 59.9197 179.8805 -60.3532 -59.3366 61.0544 -178.7504 64.0293 -175.5797 -55.3845 -178.2037 -57.8127 62.3825 179.0885 0.5361 1.3501 -177.2023 -178.6115 1.9075 -0.0262 -179.5072 -0.5062 -179.1894 178.9692 0.286 -26.57 150.9186 153.0175 -29.4939 178.3682 -2.6288 0.3847 179.3878 -177.9696 0.497 -0.0115 178.4551 -107.3059 12.4789 132.3826 73.7558 -166.4593 -46.5556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00218 0.00278 0.00288 0.00305 0.00322 0.00415 0.00531 0.00688 0.00748 0.00848 0.00972 0.01238 0.01386 0.01457 0.01569 0.01712 0.01786 0.01942 0.02794 0.03576 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 0.09437 0.10386 0.10640 0.11384 0.11405 0.11808 0.11839 0.12132 0.12184 0.12440 0.13267 0.13274 0.13589 0.14049 0.14200 0.14510 0.14537 0.14871 0.15471 0.16428 0.17046 0.17818 0.17833 0.17994 0.18192 0.18845 0.19022 0.19350 0.19721 0.20085 0.22076 0.22496 0.23106 0.23190 0.23436 0.23845 0.24706 0.25680 0.25740 0.26483 0.28047 0.28405 0.28427 0.28994 0.29398 0.31280 0.32059 0.32284 0.32491 0.32547 0.32636 0.32701 0.32820 0.32867 0.32948 0.33012 0.33252 0.33423 0.33624 0.33940 0.34017 0.34061 0.34254 0.34616 0.34952 0.35857 0.36096 0.36397 0.36791 0.36933 0.37445 0.38098 0.39106 0.39740 0.42226 0.43335 0.44711 0.46512 0.47341 0.48966 0.50601 0.52321 0.55951 0.76229 Angle between quadratic step and forces= 71.64 degrees. 1 2 0.00096971 0.00000035 0.00000022 0.00000002 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 3.30514 3.28535 2.56248 2.55325 2.55975 2.32470 2.68655 2.57514 1.91124 2.53832 2.54845 2.75555 2.51065 2.91957 2.84555 2.90584 2.06263 2.90630 2.07370 2.07320 2.89799 2.89967 2.07384 2.59377 2.06416 2.06736 2.06901 2.06917 2.07179 2.06907 2.07197 2.06518 2.06915 2.70571 2.57192 2.04587 2.04159 2.79824 2.67583 2.62357 2.82819 2.03881 2.06072 2.05715 2.06085 1.61222 2.16991 2.04261 2.07067 1.96109 2.09292 2.22915 1.83446 1.95320 1.93701 1.88878 1.95291 1.85389 1.87317 2.02054 1.88204 1.89607 1.90044 1.90231 1.85554 1.92188 1.95863 1.88419 1.92960 1.88226 1.88474 2.12464 1.91080 2.24707 1.93481 1.92293 1.94203 1.88985 1.89061 1.88190 1.94349 1.93503 1.94086 1.88063 1.88182 1.87932 1.93207 1.95704 1.93372 1.88097 1.87969 1.87739 2.16154 2.12586 1.99551 1.96222 2.15254 2.16839 1.94393 2.09457 2.24445 2.15124 2.12002 2.01190 2.22981 2.24573 1.80703 1.95049 2.08219 2.25039 1.87165 2.12129 2.28994 1.85841 1.86402 1.96410 1.86547 1.95131 1.95404 1.91018 1.89343 1.91226 1.91523 1.91654 1.91603 3.09336 -0.01204 0.01207 3.13292 1.10206 -2.06662 -2.03839 1.07612 -0.03709 3.11185 3.10334 -0.03091 0.01032 -3.12432 -0.00632 -3.12429 3.12766 0.00969 -1.03508 -3.12440 1.06727 2.11463 0.02532 -2.06619 -0.01036 -3.13643 -0.97704 -3.10984 1.16920 3.11084 0.97804 -1.02610 1.05980 -1.07300 -3.07715 -1.09667 2.00116 1.08989 -2.09546 3.12873 -0.05662 -3.12748 -1.03584 1.05049 0.96024 3.05187 -1.14498 -1.06694 1.02470 3.11103 3.05112 -1.07460 1.00035 -1.10907 1.04840 3.12334 0.90816 3.06563 -1.14261 -1.00617 1.08754 -3.10533 3.10274 -1.08673 1.00358 1.04580 3.13951 -1.05336 -1.03562 1.06560 -3.11978 1.11752 -3.06444 -0.96664 -3.11024 -1.00902 1.08878 3.12568 0.00936 0.02356 -3.09276 -3.11736 0.03329 -0.00046 -3.13299 -0.00883 -3.12744 3.12360 0.00499 -0.46373 2.63403 2.67066 -0.51477 3.11311 -0.04588 0.00671 3.13091 -3.10616 0.00867 -0.00020 3.11463 -1.87284 0.21780 2.31051 1.28728 -2.90526 -0.81255 -0.00001 -0.00000 0.00001 0.00001 -0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -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 0.00000 -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 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 0.00000 0.00000 -0.00010 0.00000 0.00002 0.00002 -0.00000 0.00003 0.00006 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00002 -0.00000 -0.00000 -0.00004 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00025 0.00017 0.00007 0.00000 -0.00004 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00008 0.00001 -0.00008 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00017 0.00017 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00005 -0.00003 -0.00003 0.00031 0.00004 0.00001 0.00007 0.00091 0.00124 0.00193 0.00226 0.00005 -0.00007 -0.00098 -0.00110 0.00005 0.00039 -0.00004 -0.00010 -0.00041 -0.00047 -0.00073 -0.00081 -0.00077 -0.00033 -0.00042 -0.00037 -0.00004 0.00003 0.00005 0.00003 0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00007 0.00026 -0.00004 0.00029 -0.00008 0.00025 -0.00008 -0.00012 -0.00011 -0.00012 -0.00015 -0.00014 -0.00007 -0.00010 -0.00009 -0.00014 -0.00014 -0.00014 -0.00010 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00013 -0.00013 -0.00012 -0.00011 -0.00011 -0.00010 -0.00012 -0.00013 -0.00012 -0.00006 -0.00006 -0.00004 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00003 0.00024 -0.00007 -0.00006 -0.00037 -0.00022 -0.00029 0.00008 0.00001 -0.00005 -0.00012 0.00002 -0.00005 -0.00009 -0.00007 0.00003 0.00004 0.00003 -0.00005 0.00002 -0.00006 -0.00000 0.00007 0.00001 0.00008 -0.00025 -0.00025 -0.00024 -0.00017 -0.00017 -0.00016 -0.00010 0.00000 0.00002 0.00002 -0.00000 0.00003 0.00006 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00002 -0.00000 -0.00000 -0.00004 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00025 0.00017 0.00007 0.00000 -0.00004 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00008 0.00001 -0.00008 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00017 0.00017 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00005 -0.00003 -0.00003 0.00031 0.00004 0.00001 0.00007 0.00091 0.00124 0.00193 0.00226 0.00005 -0.00007 -0.00098 -0.00110 0.00005 0.00039 -0.00004 -0.00010 -0.00041 -0.00047 -0.00073 -0.00081 -0.00077 -0.00033 -0.00042 -0.00037 -0.00004 0.00003 0.00005 0.00003 0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00007 0.00026 -0.00004 0.00029 -0.00008 0.00025 -0.00008 -0.00012 -0.00011 -0.00012 -0.00015 -0.00014 -0.00007 -0.00010 -0.00009 -0.00014 -0.00014 -0.00014 -0.00010 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00013 -0.00013 -0.00012 -0.00011 -0.00011 -0.00010 -0.00012 -0.00013 -0.00012 -0.00006 -0.00006 -0.00004 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00003 0.00024 -0.00007 -0.00006 -0.00037 -0.00022 -0.00029 0.00008 0.00001 -0.00005 -0.00012 0.00002 -0.00005 -0.00009 -0.00007 0.00003 0.00004 0.00003 -0.00005 0.00002 -0.00006 -0.00000 0.00007 0.00001 0.00008 -0.00025 -0.00025 -0.00024 -0.00017 -0.00017 -0.00016 3.30504 3.28535 2.56250 2.55327 2.55975 2.32472 2.68661 2.57511 1.91124 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 2.06917 2.07178 2.06906 2.07196 2.06518 2.06915 2.70565 2.57193 2.04586 2.04159 2.79820 2.67583 2.62355 2.82815 2.03881 2.06071 2.05714 2.06085 1.61222 2.16966 2.04278 2.07074 1.96109 2.09288 2.22919 1.83445 1.95322 1.93702 1.88880 1.95291 1.85386 1.87314 2.02054 1.88206 1.89603 1.90043 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 1.94206 1.88983 1.89061 1.88189 1.94348 1.93502 1.94087 1.88063 1.88181 1.87932 1.93205 1.95703 1.93372 1.88098 1.87968 1.87741 2.16137 2.12603 1.99551 1.96221 2.15258 2.16836 1.94392 2.09457 2.24448 2.15122 2.12003 2.01191 2.22987 2.24567 1.80703 1.95049 2.08219 2.25038 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 3.09367 -0.01200 0.01208 3.13300 1.10297 -2.06539 -2.03646 1.07837 -0.03703 3.11179 3.10237 -0.03200 0.01037 -3.12393 -0.00636 -3.12439 3.12725 0.00922 -1.03581 -3.12521 1.06651 2.11430 0.02490 -2.06657 -0.01041 -3.13641 -0.97699 -3.10981 1.16924 3.11086 0.97805 -1.02610 1.05983 -1.07299 -3.07713 -1.09674 2.00143 1.08985 -2.09516 3.12864 -0.05638 -3.12756 -1.03596 1.05038 0.96012 3.05172 -1.14512 -1.06700 1.02460 3.11094 3.05098 -1.07474 1.00020 -1.10917 1.04829 3.12323 0.90807 3.06553 -1.14271 -1.00630 1.08741 -3.10545 3.10264 -1.08684 1.00348 1.04567 3.13938 -1.05348 -1.03568 1.06554 -3.11982 1.11746 -3.06451 -0.96669 -3.11029 -1.00908 1.08875 3.12592 0.00928 0.02350 -3.09313 -3.11758 0.03301 -0.00038 -3.13298 -0.00888 -3.12757 3.12363 0.00494 -0.46382 2.63395 2.67069 -0.51472 3.11314 -0.04593 0.00674 3.13085 -3.10616 0.00874 -0.00019 3.11471 -1.87309 0.21754 2.31027 1.28712 -2.90543 -0.81271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004377 0.000970 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.703254e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 680 A 656 A 656 1038 680 94 94 2353.7701080415 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 -0.0495491335 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.639181 0.000000 8.823921 2.168802 0.000000 6.833517 2.176098 2.173346 0.000000 4.658980 3.066697 4.504198 2.962796 0.000000 3.944096 4.921938 5.759285 4.301068 2.282311 0.000000 8.193726 4.317504 3.979352 4.393663 4.529095 4.262485 0.000000 8.405404 3.299176 2.663261 3.452983 4.292729 4.634070 1.343223 0.000000 2.845495 5.699845 6.472345 4.357312 3.251550 3.106994 6.661033 6.541843 0.000000 3.366554 6.951754 7.385840 5.302288 4.705395 4.153564 7.533615 7.463440 1.544971 0.000000 3.910335 7.555349 7.742820 5.849081 5.286770 4.088095 7.244318 7.388811 2.611154 1.537947 0.000000 1.749006 6.119412 7.140660 5.173785 3.192403 2.465506 6.601987 6.734063 1.505799 2.527959 3.067252 0.000000 3.358493 5.593518 6.612011 4.462478 3.503113 4.200331 7.508128 7.175930 1.537703 2.540245 3.949111 2.521656 0.000000 4.915085 8.950142 8.973097 7.115414 6.795664 5.595121 8.560699 8.706734 3.935899 2.517798 1.533551 4.440841 5.052593 0.000000 4.966894 6.858582 6.712075 5.059579 5.001204 3.760864 6.079225 6.218797 3.139312 2.550440 1.534438 3.696031 4.524733 2.521687 0.000000 2.558146 5.840279 6.886864 5.179027 2.843033 1.421660 5.678421 6.015321 2.595872 3.623886 3.731243 1.372562 3.653107 5.178842 3.962705 0.000000 2.569030 6.926994 8.112993 6.517353 3.928341 2.493312 6.480725 7.000854 3.818481 4.688423 4.666453 2.356596 4.735556 5.956607 5.071110 1.431799 0.000000 1.738531 7.859272 9.124872 7.362217 4.798127 3.656905 7.791592 8.237971 3.991145 4.670316 4.805476 2.516610 4.709900 5.900190 5.582188 2.321472 1.360999 0.000000 4.765620 3.564833 4.556630 3.204191 1.230178 1.362706 3.651484 3.702178 3.407940 4.664613 4.878352 3.183779 4.133002 6.401936 4.376242 2.462320 3.566676 4.665184 0.000000 6.177383 3.233581 3.716956 3.042709 2.368092 2.402625 2.203582 2.272588 4.617292 5.692841 5.692047 4.556783 5.375458 7.146826 4.819102 3.759668 4.758642 5.972077 1.480765 0.000000 7.281816 2.373633 2.359526 2.364490 3.032037 3.716587 2.121218 1.328578 5.358009 6.392507 6.508501 5.604673 5.891187 7.894311 5.500442 5.009152 6.098019 7.253992 2.601064 1.415988 0.000000 6.934553 4.337362 4.496059 4.258210 3.634076 2.992216 1.348580 2.236351 5.652788 6.575812 6.283102 5.406467 6.590621 7.666155 5.283505 4.392160 5.138623 6.457265 2.586357 1.388331 2.202879 0.000000 7.549847 1.356008 1.351120 1.354562 3.155413 4.520769 3.547305 2.439496 5.344432 6.403776 6.813790 5.888793 5.519997 8.149810 5.917185 5.601032 6.808565 7.807355 3.263748 2.628417 1.496613 3.675577 0.000000 9.425569 5.593886 5.016357 5.745059 5.957124 5.485595 1.458175 2.425732 8.005740 8.782567 8.331401 7.884478 8.926346 9.560214 7.088345 6.882410 7.545550 8.886997 5.036252 3.630544 3.510685 2.520154 4.842187 0.000000 3.726273 4.855752 5.454978 3.384917 2.665094 2.635452 5.690216 5.505466 1.091497 2.152388 2.848823 2.092124 2.134360 4.267651 2.796794 2.670528 4.070650 4.567094 2.678631 3.701391 4.341338 4.778077 4.353843 7.046562 0.000000 4.367797 6.903822 7.131683 5.070076 5.077228 4.840703 7.768460 7.536860 2.151631 1.097356 2.159186 3.453711 2.718410 2.771040 2.782452 4.518391 5.687542 5.724157 5.121293 6.003786 6.479127 6.957819 6.293790 9.025136 2.463826 0.000000 3.040692 7.786231 8.368060 6.242889 5.403185 4.875683 8.521530 8.478529 2.161908 1.097091 2.160372 2.817111 2.753016 2.679537 3.487071 4.067291 4.893413 4.560822 5.468261 6.615732 7.371753 7.501180 7.350886 9.776009 3.051244 1.756182 0.000000 3.307644 7.802297 8.173806 6.312931 5.248129 3.722640 7.220078 7.530256 2.819369 2.147158 1.097429 2.690579 4.240819 2.141871 2.144502 3.160261 3.842155 3.939005 4.753662 5.658225 6.668031 6.129944 7.142234 8.266700 3.167349 3.052040 2.500894 0.000000 3.625845 4.905066 6.219626 4.174614 2.852790 4.041197 7.181069 6.804713 2.180290 3.495258 4.776211 2.747596 1.092304 6.005997 5.183655 3.594892 4.618031 4.710639 3.734474 5.005462 5.484093 6.280654 5.062171 8.624937 2.484033 3.723656 3.759931 4.943240 0.000000 4.382796 5.543440 6.323006 4.188027 4.002065 4.874850 7.724635 7.237027 2.172969 2.777998 4.219737 3.463767 1.094000 5.171614 4.639561 4.544486 5.729079 5.766285 4.640966 5.693567 5.975740 6.954766 5.391526 9.141965 2.458991 2.501136 3.095961 4.753372 1.771899 0.000000 3.057251 6.598153 7.693253 5.550040 4.400261 4.929752 8.505388 8.230585 2.187414 2.801636 4.260722 2.836784 1.094871 5.165379 5.136384 4.111189 4.954671 4.619285 5.030913 6.351606 6.945334 7.522354 6.595778 9.912079 3.059277 3.074500 2.563912 4.460246 1.773088 1.768865 0.000000 4.650414 9.579847 9.778949 7.824051 7.253421 6.105962 9.408889 9.562484 4.194715 2.758035 2.184849 4.569574 5.142006 1.094958 3.484027 5.448590 6.061029 5.755444 6.967250 7.864722 8.675912 8.435337 8.888074 10.448441 4.764542 3.124290 2.460256 2.491922 6.132232 5.342248 5.020096 0.000000 5.679074 8.988132 8.837396 7.016906 7.126547 6.178427 8.829371 8.836288 4.267019 2.788799 2.179816 5.073267 5.201466 1.096342 2.794584 5.888604 6.810768 6.796071 6.806849 7.462492 8.034048 8.055993 8.136884 9.840319 4.496508 2.591818 3.033383 3.064375 6.203274 5.087246 5.365137 1.770009 0.000000 5.559958 9.534541 9.436481 7.712200 7.391833 5.929945 8.650404 8.924991 4.773737 3.481086 2.182928 5.094372 6.014693 1.094903 2.760998 5.613361 6.275388 6.297896 6.838839 7.450949 8.242462 7.782280 8.651942 9.516176 4.992419 3.779409 3.694934 2.492474 6.912962 6.173919 6.170004 1.769614 1.769117 0.000000 5.710086 6.785070 6.398145 4.790708 5.337399 4.490424 6.326088 6.265739 3.489442 2.803154 2.178540 4.388895 4.642050 2.806776 1.096438 4.790122 6.005140 6.497278 4.838049 5.149798 5.565004 5.714542 5.767586 7.342669 3.040625 2.586640 3.779417 3.064834 5.348543 4.494871 5.312166 3.816380 2.634020 3.151756 0.000000 4.755874 5.929143 5.902362 4.289002 4.044712 2.785125 5.093173 5.250725 2.842269 2.836593 2.193679 3.249689 4.248016 3.486918 1.092847 3.253626 4.461330 5.181430 3.324234 3.736097 4.493080 4.241141 5.016848 6.179638 2.232472 3.174791 3.847034 2.491968 4.700385 4.462344 5.001657 4.343279 3.817380 3.757312 1.768602 0.000000 5.621507 7.602899 7.309915 5.860382 5.791110 4.254419 6.204401 6.516572 4.144157 3.501825 2.178607 4.471885 5.580089 2.738516 1.094949 4.531156 5.462206 6.021670 5.000119 5.262042 5.986329 5.454601 6.585461 7.028118 3.811104 3.776978 4.317347 2.502716 6.215526 5.731641 6.149354 3.747650 3.101224 2.523257 1.769471 1.765090 0.000000 3.619330 7.161695 8.341024 6.963830 4.336172 2.792670 6.247618 6.928784 4.775491 5.656779 5.483933 3.371116 5.710578 6.765512 5.701634 2.219377 1.082627 2.163905 3.820538 4.786990 6.175523 4.910395 7.060491 7.173079 4.874451 6.635405 5.926568 4.624154 5.499360 6.679484 5.991538 6.931902 7.642241 6.961910 6.666572 5.013428 5.954804 0.000000 4.547240 5.478134 6.029440 4.778047 3.167334 1.011386 3.928903 4.539773 3.784223 4.559522 4.144873 3.168161 5.037215 5.565546 3.603766 2.085911 2.863447 4.090362 2.049651 2.520640 3.868359 2.643646 4.902965 4.985445 3.264049 5.244399 5.325519 3.717609 4.985111 5.650580 5.755281 6.167604 6.189535 5.715276 4.415145 2.648278 3.842858 2.927687 0.000000 2.463434 8.814921 10.148125 8.415591 5.774542 4.650606 8.675808 9.187064 5.012205 5.595978 5.687496 3.567515 5.635239 6.643490 6.540948 3.370772 2.203200 1.080364 5.658432 6.932344 8.237979 7.331937 8.821749 9.707227 5.636693 6.661549 5.354436 4.761501 5.619021 6.704819 5.411595 6.380863 7.587460 6.980926 7.482409 6.194020 6.905693 2.644615 5.011292 0.000000 6.830900 5.320611 5.573919 5.218508 4.182547 3.003605 2.122471 3.247831 5.936282 6.785036 6.326301 5.454667 7.005490 7.671360 5.413136 4.286653 4.778201 6.127794 3.043852 2.250528 3.270362 1.078891 4.724031 2.814845 5.184122 7.299703 7.644387 6.005666 6.741785 7.486102 7.850658 8.399409 8.183814 7.680426 6.010278 4.422252 5.434036 4.377213 2.407243 6.913084 0.000000 9.953613 6.016173 5.045686 5.900669 6.549515 6.051356 2.091444 2.719596 8.328189 8.961270 8.436860 8.357511 9.280794 9.558936 7.079478 7.456309 8.220943 9.535079 5.623266 4.197940 3.894220 3.214531 5.090622 1.090485 7.327512 9.104459 9.996212 8.477407 9.071927 9.393103 10.291243 10.511487 9.747486 9.464745 7.213441 6.270933 6.946815 7.925968 5.505399 10.394105 3.566142 0.000000 9.281295 6.340953 5.955491 6.429224 6.241508 5.409539 2.077958 3.307856 8.136721 8.866850 8.285813 7.845146 9.172403 9.488268 7.103568 6.740184 7.233815 8.583110 5.209369 3.954933 4.191553 2.628775 5.623926 1.088595 7.254433 9.219960 9.814821 8.095800 8.905327 9.489495 10.099980 10.345055 9.871047 9.355889 7.496958 6.220451 6.928203 6.749375 4.773061 9.330789 2.477239 1.782097 0.000000 10.114469 5.653778 5.160519 6.173622 6.383047 6.183610 2.092987 2.733722 8.735154 9.619565 9.268618 8.592217 9.540589 10.542873 8.062123 7.566672 8.179679 9.528846 5.593439 4.185906 3.892140 3.201610 5.095744 1.090553 7.774970 9.852672 10.601783 9.195706 9.135993 9.754739 10.534596 11.410751 10.815872 10.542745 8.295602 7.115659 8.062101 7.754997 5.784790 10.321202 3.537390 1.784521 1.782655 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:-4.0075,.8649,-1.2364;3.2708,-1.2612,-2.1656;4.2398,-2.1732,-.4531;2.0719,-2.1913,-.6058;.5653,.1088,-1.7094;-.2947,1.3481,.0034;3.8066,1.4381,1.1612;4.1685,.2638,.6188;-2.1453,-1.1155,-.3955;-3.0344,-1.6879,.7309;-2.9746,-.9415,2.0743;-2.4421,.3363,-.6628;-2.2559,-1.9675,-1.6708;-3.9952,-1.5347,3.0531;-1.5675,-.9599,2.6862;-1.6307,1.4276,-.476;-2.2516,2.6825,-.7752;-3.5395,2.5386,-1.191;.7193,.7131,-.6489;2.0416,.7876,.0133;3.1127,-.1336,-.0829;2.5465,1.7885,.8323;3.1725,-1.4325,-.8241;4.7505,2.1777,1.9909;-1.1059,-1.1585,-.0651;-2.7415,-2.7331,.8919;-4.0738,-1.7095,.3805;-3.2515,.1048,1.8927;-1.6157,-1.5694,-2.4613;-1.9472,-2.9967,-1.465;-3.2854,-1.9944,-2.0425;-5.0104,-1.4921,2.645;-3.7653,-2.5848,3.2684;-3.9934,-.9923,4.0042;-1.2326,-1.9898,2.857;-.8319,-.4724,2.0416;-1.5564,-.442,3.6509;-1.743,3.6341,-.6862;-.0965,1.7955,.8886;-4.2399,3.3039,-1.4927;2.1102,2.7136,1.1755;5.0455,1.5625,2.8415;4.2625,3.0842,2.3445;5.6296,2.438,1.4004; 0.3240766 0.1254951 0.1212010 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 -1559.37419428802 -1559.37419429 1 1.554248874481e+03 -8.373484754148e+03 2.906139350047e+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 4.64D-03. 132 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 9.22D-06 2.04D-04. 114 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 1.69D-08 7.48D-06. 46 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 2.53D-11 3.97D-07. 3 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 3.67D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 823 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.237 -0.803 312.456 32.542 18.774 266.186 382.785 -2.150 355.827 37.799 27.315 296.560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50636.500S 2022-01-13T07:53:48.000 -88.87690 -24.72097 -24.71930 -24.71721 -19.10336 -14.42030 -14.36134 -14.35537 -10.44227 -10.29656 -10.23503 -10.23262 -10.21578 -10.21412 -10.20595 -10.20378 -10.19949 -10.18071 -10.17937 -10.16540 -10.15844 -10.15199 -10.14868 -10.14852 -7.96310 -5.92595 -5.92225 -5.91915 -1.32555 -1.23816 -1.23527 -1.08631 -1.05550 -0.94795 -0.88151 -0.87833 -0.82323 -0.81775 -0.77602 -0.76375 -0.74371 -0.71953 -0.70468 -0.67719 -0.67299 -0.66383 -0.62613 -0.62242 -0.60698 -0.60515 -0.59160 -0.58369 -0.56380 -0.55753 -0.54210 -0.53148 -0.50826 -0.49903 -0.49107 -0.48268 -0.48206 -0.46851 -0.46074 -0.45074 -0.44730 -0.44454 -0.43619 -0.43341 -0.43152 -0.42447 -0.42178 -0.42053 -0.41804 -0.40594 -0.40261 -0.39579 -0.39349 -0.38841 -0.37781 -0.36796 -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 -0.177068 -0.093683 -0.132325 -0.094446 -0.377956 0.013887 0.132631 -0.217570 0.547898 -0.728915 0.226775 0.395139 -0.568146 -0.665594 -0.599016 -0.256354 0.020529 -0.458827 -0.445791 1.345371 -1.244396 -0.206463 0.438762 -0.288061 0.156295 0.156203 0.156179 0.155287 0.169041 0.152495 0.162393 0.147051 0.148123 0.144401 0.148819 0.146314 0.145704 0.162538 0.294659 0.206416 0.193373 0.202140 0.185144 0.201044 -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 -0.177068 -0.093683 -0.132325 -0.094446 -0.377956 0.308546 0.132631 -0.217570 0.704193 -0.416532 0.382062 0.395139 -0.084218 -0.226019 -0.158179 -0.256354 0.183067 -0.252411 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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 CONF370 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 2353.7701080415 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 -0.0495491335 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.639181 0.000000 8.823921 2.168802 0.000000 6.833517 2.176098 2.173346 0.000000 4.658980 3.066697 4.504198 2.962796 0.000000 3.944096 4.921938 5.759285 4.301068 2.282311 0.000000 8.193726 4.317504 3.979352 4.393663 4.529095 4.262485 0.000000 8.405404 3.299176 2.663261 3.452983 4.292729 4.634070 1.343223 0.000000 2.845495 5.699845 6.472345 4.357312 3.251550 3.106994 6.661033 6.541843 0.000000 3.366554 6.951754 7.385840 5.302288 4.705395 4.153564 7.533615 7.463440 1.544971 0.000000 3.910335 7.555349 7.742820 5.849081 5.286770 4.088095 7.244318 7.388811 2.611154 1.537947 0.000000 1.749006 6.119412 7.140660 5.173785 3.192403 2.465506 6.601987 6.734063 1.505799 2.527959 3.067252 0.000000 3.358493 5.593518 6.612011 4.462478 3.503113 4.200331 7.508128 7.175930 1.537703 2.540245 3.949111 2.521656 0.000000 4.915085 8.950142 8.973097 7.115414 6.795664 5.595121 8.560699 8.706734 3.935899 2.517798 1.533551 4.440841 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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 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0.3240766 0.1254951 0.1212010 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 -1559.37419428796 -1559.37419429 1 1.554248874872e+03 -8.373484754922e+03 2.906139350431e+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. PT482S 2022-01-13T07:54:53.000 -88.87690 -24.72097 -24.71930 -24.71721 -19.10336 -14.42030 -14.36134 -14.35537 -10.44227 -10.29656 -10.23503 -10.23262 -10.21578 -10.21412 -10.20595 -10.20378 -10.19949 -10.18071 -10.17937 -10.16540 -10.15844 -10.15199 -10.14868 -10.14852 -7.96310 -5.92595 -5.92225 -5.91915 -1.32555 -1.23816 -1.23527 -1.08631 -1.05550 -0.94795 -0.88151 -0.87833 -0.82323 -0.81775 -0.77602 -0.76375 -0.74371 -0.71953 -0.70468 -0.67719 -0.67299 -0.66383 -0.62613 -0.62242 -0.60698 -0.60515 -0.59160 -0.58369 -0.56380 -0.55753 -0.54210 -0.53148 -0.50826 -0.49903 -0.49107 -0.48268 -0.48206 -0.46851 -0.46074 -0.45074 -0.44730 -0.44454 -0.43619 -0.43341 -0.43152 -0.42447 -0.42178 -0.42053 -0.41804 -0.40594 -0.40261 -0.39579 -0.39349 -0.38841 -0.37781 -0.36796 -0.36185 -0.35652 -0.34797 -0.33625 -0.33047 -0.31780 -0.31451 -0.31089 -0.29161 -0.28931 -0.28606 -0.27292 -0.25231 -0.23247 -0.03768 -0.02535 -0.02232 -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 0.05439 0.05744 0.05972 0.06237 0.06660 0.07012 0.07371 0.07483 0.07686 0.08159 0.08481 0.08967 0.09183 0.09509 0.10083 0.10486 0.10581 0.10773 0.10952 0.11279 0.11594 0.12160 0.12513 0.12896 0.13284 0.13545 0.13790 0.13830 0.14284 0.14885 0.15220 0.15255 0.15476 0.15536 0.15955 0.16259 0.16584 0.17102 0.17169 0.17503 0.17861 0.18187 0.18764 0.19076 0.19219 0.19291 0.19504 0.19679 0.19840 0.20057 0.20206 0.20933 0.21151 0.21201 0.21488 0.21698 0.21953 0.22290 0.22519 0.22732 0.22973 0.23052 0.23380 0.23772 0.23915 0.24114 0.24392 0.24920 0.25115 0.25329 0.25562 0.26015 0.26171 0.26582 0.26626 0.26958 0.27467 0.27531 0.27978 0.28191 0.28579 0.28763 0.29389 0.29568 0.29915 0.30139 0.30750 0.30965 0.31335 0.31449 0.31773 0.32380 0.32915 0.33014 0.33758 0.33780 0.34345 0.34541 0.35256 0.35368 0.36014 0.36256 0.36941 0.37123 0.37644 0.37780 0.38101 0.38683 0.39146 0.39285 0.39674 0.40481 0.41032 0.41612 0.41943 0.42556 0.43046 0.43502 0.44010 0.44572 0.44999 0.45567 0.46286 0.46676 0.47122 0.48187 0.48481 0.48904 0.48985 0.49820 0.50601 0.51092 0.51408 0.51713 0.52608 0.53361 0.53405 0.54520 0.55125 0.55986 0.56634 0.56765 0.58089 0.58328 0.58802 0.58897 0.59851 0.60429 0.61128 0.61538 0.61951 0.62556 0.63236 0.63612 0.64400 0.65225 0.65676 0.66027 0.66386 0.67483 0.67782 0.68482 0.69040 0.69530 0.69664 0.70412 0.70609 0.70828 0.71523 0.72199 0.72296 0.72540 0.73043 0.73409 0.74306 0.74933 0.75463 0.75551 0.75918 0.77277 0.77409 0.77897 0.78337 0.79065 0.79648 0.79987 0.80507 0.81096 0.81487 0.82189 0.82793 0.83338 0.84916 0.85097 0.85563 0.85803 0.86601 0.87314 0.88334 0.88658 0.89121 0.89932 0.91154 0.91648 0.92506 0.93080 0.95231 0.95986 0.96446 0.97498 0.97729 0.98877 0.99112 0.99491 1.00685 1.02021 1.02944 1.04066 1.04963 1.05422 1.06993 1.07355 1.08444 1.09870 1.10702 1.11484 1.12148 1.13211 1.13485 1.14621 1.15613 1.17081 1.17931 1.19284 1.20641 1.22024 1.23381 1.23928 1.25408 1.26141 1.28084 1.28341 1.29101 1.29860 1.30123 1.32191 1.33793 1.34797 1.36754 1.38083 1.38461 1.40511 1.41497 1.42720 1.43391 1.43742 1.43992 1.44323 1.45566 1.46036 1.46787 1.47089 1.47488 1.48358 1.48890 1.49446 1.50441 1.50646 1.52055 1.52567 1.52877 1.53015 1.54156 1.54647 1.55137 1.55353 1.55451 1.56528 1.57446 1.58032 1.58180 1.59622 1.60017 1.60502 1.61432 1.63029 1.63412 1.63847 1.64487 1.65235 1.65573 1.66039 1.66797 1.67111 1.67362 1.68133 1.68887 1.69549 1.70460 1.71468 1.72285 1.72907 1.73404 1.74654 1.75616 1.75948 1.76389 1.77377 1.77447 1.78348 1.79399 1.80482 1.80616 1.81398 1.81752 1.82677 1.85291 1.85828 1.86925 1.87579 1.87917 1.89294 1.90654 1.91401 1.92385 1.93971 1.94751 1.94964 1.97260 1.97948 1.99728 2.00983 2.01138 2.02067 2.03043 2.03645 2.05467 2.06018 2.06627 2.06701 2.07901 2.08582 2.08650 2.09957 2.11072 2.12310 2.13229 2.14301 2.15741 2.15861 2.17132 2.18253 2.19426 2.20175 2.21196 2.21616 2.22736 2.23447 2.25519 2.27784 2.28943 2.30706 2.33141 2.35260 2.35917 2.36684 2.39882 2.40381 2.42916 2.43259 2.44323 2.45957 2.46432 2.47816 2.48005 2.48360 2.49750 2.50291 2.51747 2.52924 2.53381 2.53865 2.54956 2.55127 2.56407 2.57165 2.57304 2.58461 2.59150 2.61145 2.61641 2.64327 2.65235 2.65942 2.66926 2.67145 2.69397 2.70734 2.71251 2.72353 2.73131 2.73393 2.74744 2.75466 2.76236 2.76602 2.77292 2.78398 2.79453 2.79780 2.81053 2.82197 2.82695 2.83515 2.85296 2.87911 2.88547 2.89960 2.91884 2.92191 2.93288 2.93481 2.94283 2.95888 2.96418 2.97262 3.00032 3.00579 3.01006 3.03359 3.04000 3.05380 3.07084 3.08347 3.08862 3.11688 3.14583 3.15711 3.18138 3.19542 3.20330 3.22693 3.24547 3.27880 3.31723 3.33697 3.36891 3.39108 3.39705 3.43822 3.48386 3.50784 3.52533 3.56140 3.60294 3.63150 3.66890 3.70771 3.71053 3.72931 3.74459 3.74644 3.74848 3.76818 3.77496 3.78621 3.79294 3.79614 3.81392 3.81844 3.83490 3.84082 3.84555 3.84825 3.88245 3.88618 3.91118 3.93947 3.96006 3.99893 4.00317 4.01795 4.02851 4.09820 4.12686 4.14342 4.15657 4.16772 4.17443 4.24549 4.25314 4.31117 4.31576 4.37609 4.44250 4.55329 4.73387 4.86580 4.92064 4.93124 4.98380 5.08064 5.15933 5.32386 5.44292 5.82435 6.32617 6.35574 6.37652 6.38205 6.39860 6.45213 6.48870 6.73621 6.75172 8.03704 17.32583 17.50681 17.55323 23.53735 23.62343 23.74780 23.83288 23.85133 23.88334 23.90805 23.92785 23.94438 23.95056 23.98099 24.00352 24.01208 24.10647 24.11421 24.17271 35.50206 35.57543 35.65394 50.05106 66.75343 66.77023 66.82536 189.21656 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 -0.177068 -0.093683 -0.132325 -0.094446 -0.377957 0.013887 0.132631 -0.217570 0.547898 -0.728915 0.226775 0.395139 -0.568146 -0.665594 -0.599016 -0.256354 0.020529 -0.458827 -0.445791 1.345372 -1.244396 -0.206463 0.438762 -0.288061 0.156295 0.156203 0.156179 0.155287 0.169041 0.152495 0.162393 0.147051 0.148123 0.144401 0.148819 0.146314 0.145704 0.162538 0.294659 0.206416 0.193373 0.202140 0.185144 0.201044 -0.00000 -0.1650 8.3970 7.9694 11.5779 -147.1491 -130.7727 -154.8585 21.9552 17.2154 7.5398 -2.8890 13.4874 -10.5984 21.9552 17.2154 7.5398 79.4070 40.0106 19.1215 35.2272 103.4332 41.6196 47.1240 11.2918 12.8639 35.4848 -8309.9878 -2117.9518 -2110.2382 261.9789 291.1984 -35.3046 73.7764 43.2127 99.6748 -1579.5812 -1671.5331 -695.4878 108.5422 116.9034 27.0530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2022-01-13T00:00:00.000 0 Wavefunction penthiopyrad_2 CONF370 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.3741943 RMSD=4.180e-09 Dipole=-0.6416338,3.7101481,2.5636006 Quadrupole=5.7194646,-3.4847093,-2.2347553,-17.9823597,-13.6034937,3.4598982 PG=C01 [X(C16H20F3N3O1S1)] 0 3.3645011217 -1.3067373767 2.4104101461 0 -2.9145773462 -2.2660216684 -1.8334129485 0 -3.3462660182 -0.716950883 -3.2886539969 0 -1.3164763993 -0.9785724221 -2.5572563448 0 -0.7527031976 -1.6882242065 0.2635083632 0 -0.1470139423 0.1874470504 1.4141340689 0 -3.9082034942 1.5442767982 -0.0627710765 0 -3.9355380917 0.8029512292 -1.1825643771 0 2.3349377099 -0.7745101393 -0.188353533 0 3.4793179253 0.1734374551 -0.6111102804 0 3.3348242562 1.6374809691 -0.1628019411 0 2.1226098491 -0.7691311373 1.3023908289 0 2.568394586 -2.1949225585 -0.7291470632 0 4.5933550072 2.4301270969 -0.5364217695 0 2.0839972326 2.3037534787 -0.7510300882 0 1.0322592841 -0.3335761822 2.0132731366 0 1.1842044792 -0.4139783733 3.4347151886 0 2.3963025746 -0.913763001 3.7998898282 0 -0.9721025456 -0.5242766441 0.5958154331 0 -2.1671204593 0.2051331099 0.1135715137 0 -2.8930372672 -0.0145058038 -1.0821818584 0 -2.8699214455 1.2271554368 0.7372734502 0 -2.618418903 -0.9899141579 -2.1835505852 0 -4.9399749259 2.5479753912 0.1702737427 0 1.4067845535 -0.4071048803 -0.6298393739 0 3.554120442 0.1427821657 -1.7054840799 0 4.4257922346 -0.2261111912 -0.2262006312 0 3.2424358345 1.648932289 0.9306712403 0 1.7511000095 -2.8599110039 -0.4411404962 0 2.6281468256 -2.1777396996 -1.8213785116 0 3.5048737947 -2.6157789216 -0.3488453913 0 5.4901845237 1.9878153624 -0.0903376954 0 4.7349739155 2.4485081875 -1.6234236293 0 4.5247361569 3.4673445173 -0.192498395 0 2.1153811504 2.2877144594 -1.8469014546 0 1.164621864 1.8037400903 -0.4363066936 0 2.015927906 3.3499674217 -0.435251809 0 0.4123945784 -0.1166038615 4.1332554879 0 -0.377537592 1.1514197954 1.6154242825 0 2.7786340436 -1.095652926 4.7938342291 0 -2.7153742887 1.7212051249 1.6838647559 0 -4.9274536778 3.2766062625 -0.6409585298 0 -4.7297493684 3.0461552736 1.115080753 0 -5.9161613037 2.0640904527 0.2173985256 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 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:3.3645,-1.3067,2.4104;-2.9146,-2.266,-1.8334;-3.3463,-.717,-3.2887;-1.3165,-.9786,-2.5573;-.7527,-1.6882,.2635;-.147,.1874,1.4141;-3.9082,1.5443,-.0628;-3.9355,.803,-1.1826;2.3349,-.7745,-.1884;3.4793,.1734,-.6111;3.3348,1.6375,-.1628;2.1226,-.7691,1.3024;2.5684,-2.1949,-.7291;4.5934,2.4301,-.5364;2.084,2.3038,-.751;1.0323,-.3336,2.0133;1.1842,-.414,3.4347;2.3963,-.9138,3.7999;-.9721,-.5243,.5958;-2.1671,.2051,.1136;-2.893,-.0145,-1.0822;-2.8699,1.2272,.7373;-2.6184,-.9899,-2.1836;-4.94,2.548,.1703;1.4068,-.4071,-.6298;3.5541,.1428,-1.7055;4.4258,-.2261,-.2262;3.2424,1.6489,.9307;1.7511,-2.8599,-.4411;2.6281,-2.1777,-1.8214;3.5049,-2.6158,-.3488;5.4902,1.9878,-.0903;4.735,2.4485,-1.6234;4.5247,3.4673,-.1925;2.1154,2.2877,-1.8469;1.1646,1.8037,-.4363;2.0159,3.35,-.4353;.4124,-.1166,4.1333;-.3775,1.1514,1.6154;2.7786,-1.0957,4.7938;-2.7154,1.7212,1.6839;-4.9275,3.2766,-.641;-4.7297,3.0462,1.1151;-5.9162,2.0641,.2174; 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 CONF370 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 2353.7701080415 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 -0.0495491335 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.639181 0.000000 8.823921 2.168802 0.000000 6.833517 2.176098 2.173346 0.000000 4.658980 3.066697 4.504198 2.962796 0.000000 3.944096 4.921938 5.759285 4.301068 2.282311 0.000000 8.193726 4.317504 3.979352 4.393663 4.529095 4.262485 0.000000 8.405404 3.299176 2.663261 3.452983 4.292729 4.634070 1.343223 0.000000 2.845495 5.699845 6.472345 4.357312 3.251550 3.106994 6.661033 6.541843 0.000000 3.366554 6.951754 7.385840 5.302288 4.705395 4.153564 7.533615 7.463440 1.544971 0.000000 3.910335 7.555349 7.742820 5.849081 5.286770 4.088095 7.244318 7.388811 2.611154 1.537947 0.000000 1.749006 6.119412 7.140660 5.173785 3.192403 2.465506 6.601987 6.734063 1.505799 2.527959 3.067252 0.000000 3.358493 5.593518 6.612011 4.462478 3.503113 4.200331 7.508128 7.175930 1.537703 2.540245 3.949111 2.521656 0.000000 4.915085 8.950142 8.973097 7.115414 6.795664 5.595121 8.560699 8.706734 3.935899 2.517798 1.533551 4.440841 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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 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0.3240766 0.1254951 0.1212010 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 -1559.37419428796 -1559.37419429 1 1.554248874872e+03 -8.373484754922e+03 2.906139350431e+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 4.6281 267.90 0.0665 0.000 94 95 0.69612 -1559.20411523 2 Singlet-A 5.0904 243.57 0.0984 0.000 90 95 -0.14554 91 95 -0.23881 92 95 0.34777 93 95 0.48098 94 96 0.12091 94 97 -0.16251 3 Singlet-A 5.1432 241.06 0.0222 0.000 93 95 -0.10563 94 96 0.68790 4 Singlet-A 5.1913 238.83 0.0702 0.000 90 95 -0.13988 91 95 -0.23158 92 95 0.27349 93 95 -0.17294 93 97 0.12126 94 97 0.53223 5 Singlet-A 5.3001 233.93 0.1151 0.000 90 95 0.11199 91 95 0.18574 92 95 -0.24109 93 95 0.46663 94 97 0.38188 6 Singlet-A 5.5786 222.25 0.0199 0.000 93 96 0.15434 93 97 0.39208 94 98 0.43322 94 99 0.18030 94 100 0.16346 94 101 -0.19136 7 Singlet-A 5.6212 220.57 0.0904 0.000 93 96 0.20817 93 97 0.43957 94 97 -0.10284 94 98 -0.29096 94 99 -0.22626 94 100 -0.21260 94 101 0.11921 94 102 -0.12522 8 Singlet-A 5.6770 218.40 0.0099 0.000 93 96 0.15815 94 98 -0.38870 94 99 0.51719 94 100 0.18840 9 Singlet-A 5.6992 217.55 0.0128 0.000 90 95 0.11312 92 96 0.10468 93 96 0.60819 93 97 -0.26388 94 99 -0.10256 10 Singlet-A 5.8282 212.73 0.1742 0.000 90 95 0.13539 91 95 0.45974 91 96 0.10791 92 95 0.43169 92 96 -0.18204 PT20520.100S 2022-01-13T08:37:43.000 -88.87690 -24.72097 -24.71930 -24.71721 -19.10336 -14.42030 -14.36134 -14.35537 -10.44227 -10.29656 -10.23503 -10.23262 -10.21578 -10.21412 -10.20595 -10.20378 -10.19949 -10.18071 -10.17937 -10.16540 -10.15844 -10.15199 -10.14868 -10.14852 -7.96310 -5.92595 -5.92225 -5.91915 -1.32555 -1.23816 -1.23527 -1.08631 -1.05550 -0.94795 -0.88151 -0.87833 -0.82323 -0.81775 -0.77602 -0.76375 -0.74371 -0.71953 -0.70468 -0.67719 -0.67299 -0.66383 -0.62613 -0.62242 -0.60698 -0.60515 -0.59160 -0.58369 -0.56380 -0.55753 -0.54210 -0.53148 -0.50826 -0.49903 -0.49107 -0.48268 -0.48206 -0.46851 -0.46074 -0.45074 -0.44730 -0.44454 -0.43619 -0.43341 -0.43152 -0.42447 -0.42178 -0.42053 -0.41804 -0.40594 -0.40261 -0.39579 -0.39349 -0.38841 -0.37781 -0.36796 -0.36185 -0.35652 -0.34797 -0.33625 -0.33047 -0.31780 -0.31451 -0.31089 -0.29161 -0.28931 -0.28606 -0.27292 -0.25231 -0.23247 -0.03768 -0.02535 -0.02232 -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 0.05439 0.05744 0.05972 0.06237 0.06660 0.07012 0.07371 0.07483 0.07686 0.08159 0.08481 0.08967 0.09183 0.09509 0.10083 0.10486 0.10581 0.10773 0.10952 0.11279 0.11594 0.12160 0.12513 0.12896 0.13284 0.13545 0.13790 0.13830 0.14284 0.14885 0.15220 0.15255 0.15476 0.15536 0.15955 0.16259 0.16584 0.17102 0.17169 0.17503 0.17861 0.18187 0.18764 0.19076 0.19219 0.19291 0.19504 0.19679 0.19840 0.20057 0.20206 0.20933 0.21151 0.21201 0.21488 0.21698 0.21953 0.22290 0.22519 0.22732 0.22973 0.23052 0.23380 0.23772 0.23915 0.24114 0.24392 0.24920 0.25115 0.25329 0.25562 0.26015 0.26171 0.26582 0.26626 0.26958 0.27467 0.27531 0.27978 0.28191 0.28579 0.28763 0.29389 0.29568 0.29915 0.30139 0.30750 0.30965 0.31335 0.31449 0.31773 0.32380 0.32915 0.33014 0.33758 0.33780 0.34345 0.34541 0.35256 0.35368 0.36014 0.36256 0.36941 0.37123 0.37644 0.37780 0.38101 0.38683 0.39146 0.39285 0.39674 0.40481 0.41032 0.41612 0.41943 0.42556 0.43046 0.43502 0.44010 0.44572 0.44999 0.45567 0.46286 0.46676 0.47122 0.48187 0.48481 0.48904 0.48985 0.49820 0.50601 0.51092 0.51408 0.51713 0.52608 0.53361 0.53405 0.54520 0.55125 0.55986 0.56634 0.56765 0.58089 0.58328 0.58802 0.58897 0.59851 0.60429 0.61128 0.61538 0.61951 0.62556 0.63236 0.63612 0.64400 0.65225 0.65676 0.66027 0.66386 0.67483 0.67782 0.68482 0.69040 0.69530 0.69664 0.70412 0.70609 0.70828 0.71523 0.72199 0.72296 0.72540 0.73043 0.73409 0.74306 0.74933 0.75463 0.75551 0.75918 0.77277 0.77409 0.77897 0.78337 0.79065 0.79648 0.79987 0.80507 0.81096 0.81487 0.82189 0.82793 0.83338 0.84916 0.85097 0.85563 0.85803 0.86601 0.87314 0.88334 0.88658 0.89121 0.89932 0.91154 0.91648 0.92506 0.93080 0.95231 0.95986 0.96446 0.97498 0.97729 0.98877 0.99112 0.99491 1.00685 1.02021 1.02944 1.04066 1.04963 1.05422 1.06993 1.07355 1.08444 1.09870 1.10702 1.11484 1.12148 1.13211 1.13485 1.14621 1.15613 1.17081 1.17931 1.19284 1.20641 1.22024 1.23381 1.23928 1.25408 1.26141 1.28084 1.28341 1.29101 1.29860 1.30123 1.32191 1.33793 1.34797 1.36754 1.38083 1.38461 1.40511 1.41497 1.42720 1.43391 1.43742 1.43992 1.44323 1.45566 1.46036 1.46787 1.47089 1.47488 1.48358 1.48890 1.49446 1.50441 1.50646 1.52055 1.52567 1.52877 1.53015 1.54156 1.54647 1.55137 1.55353 1.55451 1.56528 1.57446 1.58032 1.58180 1.59622 1.60017 1.60502 1.61432 1.63029 1.63412 1.63847 1.64487 1.65235 1.65573 1.66039 1.66797 1.67111 1.67362 1.68133 1.68887 1.69549 1.70460 1.71468 1.72285 1.72907 1.73404 1.74654 1.75616 1.75948 1.76389 1.77377 1.77447 1.78348 1.79399 1.80482 1.80616 1.81398 1.81752 1.82677 1.85291 1.85828 1.86925 1.87579 1.87917 1.89294 1.90654 1.91401 1.92385 1.93971 1.94751 1.94964 1.97260 1.97948 1.99728 2.00983 2.01138 2.02067 2.03043 2.03645 2.05467 2.06018 2.06627 2.06701 2.07901 2.08582 2.08650 2.09957 2.11072 2.12310 2.13229 2.14301 2.15741 2.15861 2.17132 2.18253 2.19426 2.20175 2.21196 2.21616 2.22736 2.23447 2.25519 2.27784 2.28943 2.30706 2.33141 2.35260 2.35917 2.36684 2.39882 2.40381 2.42916 2.43259 2.44323 2.45957 2.46432 2.47816 2.48005 2.48360 2.49750 2.50291 2.51747 2.52924 2.53381 2.53865 2.54956 2.55127 2.56407 2.57165 2.57304 2.58461 2.59150 2.61145 2.61641 2.64327 2.65235 2.65942 2.66926 2.67145 2.69397 2.70734 2.71251 2.72353 2.73131 2.73393 2.74744 2.75466 2.76236 2.76602 2.77292 2.78398 2.79453 2.79780 2.81053 2.82197 2.82695 2.83515 2.85296 2.87911 2.88547 2.89960 2.91884 2.92191 2.93288 2.93481 2.94283 2.95888 2.96418 2.97262 3.00032 3.00579 3.01006 3.03359 3.04000 3.05380 3.07084 3.08347 3.08862 3.11688 3.14583 3.15711 3.18138 3.19542 3.20330 3.22693 3.24547 3.27880 3.31723 3.33697 3.36891 3.39108 3.39705 3.43822 3.48386 3.50784 3.52533 3.56140 3.60294 3.63150 3.66890 3.70771 3.71053 3.72931 3.74459 3.74644 3.74848 3.76818 3.77496 3.78621 3.79294 3.79614 3.81392 3.81844 3.83490 3.84082 3.84555 3.84825 3.88245 3.88618 3.91118 3.93947 3.96006 3.99893 4.00317 4.01795 4.02851 4.09820 4.12686 4.14342 4.15657 4.16772 4.17443 4.24549 4.25314 4.31117 4.31576 4.37609 4.44250 4.55329 4.73387 4.86580 4.92064 4.93124 4.98380 5.08064 5.15933 5.32386 5.44292 5.82435 6.32617 6.35574 6.37652 6.38205 6.39860 6.45213 6.48870 6.73621 6.75172 8.03704 17.32583 17.50681 17.55323 23.53735 23.62343 23.74780 23.83288 23.85133 23.88334 23.90805 23.92785 23.94438 23.95056 23.98099 24.00352 24.01208 24.10647 24.11421 24.17271 35.50206 35.57543 35.65394 50.05106 66.75343 66.77023 66.82536 189.21656 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 -0.177068 -0.093683 -0.132325 -0.094446 -0.377957 0.013887 0.132631 -0.217570 0.547898 -0.728915 0.226775 0.395139 -0.568146 -0.665594 -0.599016 -0.256354 0.020529 -0.458827 -0.445791 1.345372 -1.244396 -0.206463 0.438762 -0.288061 0.156295 0.156203 0.156179 0.155287 0.169041 0.152495 0.162393 0.147051 0.148123 0.144401 0.148819 0.146314 0.145704 0.162538 0.294659 0.206416 0.193373 0.202140 0.185144 0.201044 0.00000 -0.1650 8.3970 7.9694 11.5779 -147.1491 -130.7727 -154.8585 21.9552 17.2154 7.5398 -2.8890 13.4874 -10.5984 21.9552 17.2154 7.5398 79.4070 40.0106 19.1215 35.2272 103.4332 41.6196 47.1240 11.2918 12.8639 35.4848 -8309.9878 -2117.9518 -2110.2382 261.9789 291.1984 -35.3046 73.7764 43.2127 99.6748 -1579.5812 -1671.5331 -695.4878 108.5422 116.9034 27.0530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2022-01-13T00:00:00.000 0 Electronic spectrum penthiopyrad_2 CONF370 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.3741943 RMSD=3.962e-09 PG=C01 [X(C16H20F3N3O1S1)] 0 3.3645011217 -1.3067373767 2.4104101461 0 -2.9145773462 -2.2660216684 -1.8334129485 0 -3.3462660182 -0.716950883 -3.2886539969 0 -1.3164763993 -0.9785724221 -2.5572563448 0 -0.7527031976 -1.6882242065 0.2635083632 0 -0.1470139423 0.1874470504 1.4141340689 0 -3.9082034942 1.5442767982 -0.0627710765 0 -3.9355380917 0.8029512292 -1.1825643771 0 2.3349377099 -0.7745101393 -0.188353533 0 3.4793179253 0.1734374551 -0.6111102804 0 3.3348242562 1.6374809691 -0.1628019411 0 2.1226098491 -0.7691311373 1.3023908289 0 2.568394586 -2.1949225585 -0.7291470632 0 4.5933550072 2.4301270969 -0.5364217695 0 2.0839972326 2.3037534787 -0.7510300882 0 1.0322592841 -0.3335761822 2.0132731366 0 1.1842044792 -0.4139783733 3.4347151886 0 2.3963025746 -0.913763001 3.7998898282 0 -0.9721025456 -0.5242766441 0.5958154331 0 -2.1671204593 0.2051331099 0.1135715137 0 -2.8930372672 -0.0145058038 -1.0821818584 0 -2.8699214455 1.2271554368 0.7372734502 0 -2.618418903 -0.9899141579 -2.1835505852 0 -4.9399749259 2.5479753912 0.1702737427 0 1.4067845535 -0.4071048803 -0.6298393739 0 3.554120442 0.1427821657 -1.7054840799 0 4.4257922346 -0.2261111912 -0.2262006312 0 3.2424358345 1.648932289 0.9306712403 0 1.7511000095 -2.8599110039 -0.4411404962 0 2.6281468256 -2.1777396996 -1.8213785116 0 3.5048737947 -2.6157789216 -0.3488453913 0 5.4901845237 1.9878153624 -0.0903376954 0 4.7349739155 2.4485081875 -1.6234236293 0 4.5247361569 3.4673445173 -0.192498395 0 2.1153811504 2.2877144594 -1.8469014546 0 1.164621864 1.8037400903 -0.4363066936 0 2.015927906 3.3499674217 -0.435251809 0 0.4123945784 -0.1166038615 4.1332554879 0 -0.377537592 1.1514197954 1.6154242825 0 2.7786340436 -1.095652926 4.7938342291 0 -2.7153742887 1.7212051249 1.6838647559 0 -4.9274536778 3.2766062625 -0.6409585298 0 -4.7297493684 3.0461552736 1.115080753 0 -5.9161613037 2.0640904527 0.2173985256 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:3.3645,-1.3067,2.4104;-2.9146,-2.266,-1.8334;-3.3463,-.717,-3.2887;-1.3165,-.9786,-2.5573;-.7527,-1.6882,.2635;-.147,.1874,1.4141;-3.9082,1.5443,-.0628;-3.9355,.803,-1.1826;2.3349,-.7745,-.1884;3.4793,.1734,-.6111;3.3348,1.6375,-.1628;2.1226,-.7691,1.3024;2.5684,-2.1949,-.7291;4.5934,2.4301,-.5364;2.084,2.3038,-.751;1.0323,-.3336,2.0133;1.1842,-.414,3.4347;2.3963,-.9138,3.7999;-.9721,-.5243,.5958;-2.1671,.2051,.1136;-2.893,-.0145,-1.0822;-2.8699,1.2272,.7373;-2.6184,-.9899,-2.1836;-4.94,2.548,.1703;1.4068,-.4071,-.6298;3.5541,.1428,-1.7055;4.4258,-.2261,-.2262;3.2424,1.6489,.9307;1.7511,-2.8599,-.4411;2.6281,-2.1777,-1.8214;3.5049,-2.6158,-.3488;5.4902,1.9878,-.0903;4.735,2.4485,-1.6234;4.5247,3.4673,-.1925;2.1154,2.2877,-1.8469;1.1646,1.8037,-.4363;2.0159,3.35,-.4353;.4124,-.1166,4.1333;-.3775,1.1514,1.6154;2.7786,-1.0957,4.7938;-2.7154,1.7212,1.6839;-4.9275,3.2766,-.641;-4.7297,3.0462,1.1151;-5.9162,2.0641,.2174; 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 CONF370 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 2353.7701080415 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 -0.0495491335 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.639181 0.000000 8.823921 2.168802 0.000000 6.833517 2.176098 2.173346 0.000000 4.658980 3.066697 4.504198 2.962796 0.000000 3.944096 4.921938 5.759285 4.301068 2.282311 0.000000 8.193726 4.317504 3.979352 4.393663 4.529095 4.262485 0.000000 8.405404 3.299176 2.663261 3.452983 4.292729 4.634070 1.343223 0.000000 2.845495 5.699845 6.472345 4.357312 3.251550 3.106994 6.661033 6.541843 0.000000 3.366554 6.951754 7.385840 5.302288 4.705395 4.153564 7.533615 7.463440 1.544971 0.000000 3.910335 7.555349 7.742820 5.849081 5.286770 4.088095 7.244318 7.388811 2.611154 1.537947 0.000000 1.749006 6.119412 7.140660 5.173785 3.192403 2.465506 6.601987 6.734063 1.505799 2.527959 3.067252 0.000000 3.358493 5.593518 6.612011 4.462478 3.503113 4.200331 7.508128 7.175930 1.537703 2.540245 3.949111 2.521656 0.000000 4.915085 8.950142 8.973097 7.115414 6.795664 5.595121 8.560699 8.706734 3.935899 2.517798 1.533551 4.440841 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3.032037 3.716587 2.121218 1.328578 5.358009 6.392507 6.508501 5.604673 5.891187 7.894311 5.500442 5.009152 6.098019 7.253992 2.601064 1.415988 0.000000 6.934553 4.337362 4.496059 4.258210 3.634076 2.992216 1.348580 2.236351 5.652788 6.575812 6.283102 5.406467 6.590621 7.666155 5.283505 4.392160 5.138623 6.457265 2.586357 1.388331 2.202879 0.000000 7.549847 1.356008 1.351120 1.354562 3.155413 4.520769 3.547305 2.439496 5.344432 6.403776 6.813790 5.888793 5.519997 8.149810 5.917185 5.601032 6.808565 7.807355 3.263748 2.628417 1.496613 3.675577 0.000000 9.425569 5.593886 5.016357 5.745059 5.957124 5.485595 1.458175 2.425732 8.005740 8.782567 8.331401 7.884478 8.926346 9.560214 7.088345 6.882410 7.545550 8.886997 5.036252 3.630544 3.510685 2.520154 4.842187 0.000000 3.726273 4.855752 5.454978 3.384917 2.665094 2.635452 5.690216 5.505466 1.091497 2.152388 2.848823 2.092124 2.134360 4.267651 2.796794 2.670528 4.070650 4.567094 2.678631 3.701391 4.341338 4.778077 4.353843 7.046562 0.000000 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4.985111 5.650580 5.755281 6.167604 6.189535 5.715276 4.415145 2.648278 3.842858 2.927687 0.000000 2.463434 8.814921 10.148125 8.415591 5.774542 4.650606 8.675808 9.187064 5.012205 5.595978 5.687496 3.567515 5.635239 6.643490 6.540948 3.370772 2.203200 1.080364 5.658432 6.932344 8.237979 7.331937 8.821749 9.707227 5.636693 6.661549 5.354436 4.761501 5.619021 6.704819 5.411595 6.380863 7.587460 6.980926 7.482409 6.194020 6.905693 2.644615 5.011292 0.000000 6.830900 5.320611 5.573919 5.218508 4.182547 3.003605 2.122471 3.247831 5.936282 6.785036 6.326301 5.454667 7.005490 7.671360 5.413136 4.286653 4.778201 6.127794 3.043852 2.250528 3.270362 1.078891 4.724031 2.814845 5.184122 7.299703 7.644387 6.005666 6.741785 7.486102 7.850658 8.399409 8.183814 7.680426 6.010278 4.422252 5.434036 4.377213 2.407243 6.913084 0.000000 9.953613 6.016173 5.045686 5.900669 6.549515 6.051356 2.091444 2.719596 8.328189 8.961270 8.436860 8.357511 9.280794 9.558936 7.079478 7.456309 8.220943 9.535079 5.623266 4.197940 3.894220 3.214531 5.090622 1.090485 7.327512 9.104459 9.996212 8.477407 9.071927 9.393103 10.291243 10.511487 9.747486 9.464745 7.213441 6.270933 6.946815 7.925968 5.505399 10.394105 3.566142 0.000000 9.281295 6.340953 5.955491 6.429224 6.241508 5.409539 2.077958 3.307856 8.136721 8.866850 8.285813 7.845146 9.172403 9.488268 7.103568 6.740184 7.233815 8.583110 5.209369 3.954933 4.191553 2.628775 5.623926 1.088595 7.254433 9.219960 9.814821 8.095800 8.905327 9.489495 10.099980 10.345055 9.871047 9.355889 7.496958 6.220451 6.928203 6.749375 4.773061 9.330789 2.477239 1.782097 0.000000 10.114469 5.653778 5.160519 6.173622 6.383047 6.183610 2.092987 2.733722 8.735154 9.619565 9.268618 8.592217 9.540589 10.542873 8.062123 7.566672 8.179679 9.528846 5.593439 4.185906 3.892140 3.201610 5.095744 1.090553 7.774970 9.852672 10.601783 9.195706 9.135993 9.754739 10.534596 11.410751 10.815872 10.542745 8.295602 7.115659 8.062101 7.754997 5.784790 10.321202 3.537390 1.784521 1.782655 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 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0.3240766 0.1254951 0.1212010 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= 7.57D-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 -1559.37968778524 -1559.45832557001 -0.078637784774 -1559.45828050780 0.000045062213 -1559.45895247174 -0.000671963942 -1559.45899254139 -0.000040069648 -1559.45899536834 -0.000002826957 -1559.45899615657 -0.000000788225 -1559.45899620046 -0.000000043894 -1559.45899620531 -0.000000004846 -1559.45899620539 -0.000000000077 -1559.45899620566 -0.000000000275 -1559.45899620559 0.000000000068 -1559.45899621 12 1.553855101698e+03 -8.373636853673e+03 2.906600420437e+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. PT18484.600S 2022-01-13T09:16:18.000 -88.87497 -24.71859 -24.71707 -24.71507 -19.10170 -14.41833 -14.35918 -14.35346 -10.43688 -10.29299 -10.23175 -10.22988 -10.21397 -10.21206 -10.20375 -10.20116 -10.19726 -10.17925 -10.17781 -10.16459 -10.15738 -10.15078 -10.14766 -10.14744 -7.95967 -5.92228 -5.91885 -5.91644 -1.31934 -1.23334 -1.23062 -1.08174 -1.05138 -0.94522 -0.87755 -0.87474 -0.81977 -0.81655 -0.77495 -0.76053 -0.74041 -0.71734 -0.70182 -0.67680 -0.67240 -0.66050 -0.62338 -0.61907 -0.60497 -0.60145 -0.58849 -0.58134 -0.56227 -0.55603 -0.53997 -0.52881 -0.50663 -0.49768 -0.48866 -0.48047 -0.47987 -0.46767 -0.45869 -0.44964 -0.44547 -0.44303 -0.43519 -0.43172 -0.42999 -0.42299 -0.42054 -0.41880 -0.41706 -0.40479 -0.40038 -0.39472 -0.39263 -0.38735 -0.37768 -0.36740 -0.36140 -0.35491 -0.34734 -0.33529 -0.32881 -0.31761 -0.31398 -0.31052 -0.29063 -0.28779 -0.28474 -0.27166 -0.25122 -0.23202 -0.03660 -0.02424 -0.02269 -0.00192 0.00700 0.01132 0.01432 0.01815 0.02287 0.02934 0.03359 0.03661 0.03895 0.03952 0.04244 0.04689 0.05117 0.05262 0.05601 0.05771 0.06096 0.06618 0.06909 0.07192 0.07347 0.07555 0.08080 0.08354 0.08784 0.08989 0.09423 0.09894 0.10321 0.10353 0.10702 0.10711 0.11080 0.11387 0.11981 0.12332 0.12587 0.12991 0.13342 0.13442 0.13592 0.13952 0.14752 0.14842 0.14955 0.15097 0.15290 0.15750 0.16029 0.16271 0.16761 0.16922 0.17118 0.17564 0.17944 0.18329 0.18750 0.18838 0.18918 0.19092 0.19441 0.19549 0.19652 0.19922 0.20401 0.20708 0.21018 0.21100 0.21191 0.21491 0.21738 0.21935 0.22093 0.22461 0.22581 0.23007 0.23051 0.23321 0.23419 0.23851 0.24068 0.24368 0.24509 0.24760 0.25136 0.25483 0.25588 0.25954 0.26080 0.26314 0.26705 0.26992 0.27121 0.27418 0.27742 0.28023 0.28408 0.28680 0.28857 0.29226 0.29374 0.29786 0.30200 0.30447 0.30575 0.31205 0.31505 0.32050 0.32263 0.32663 0.32770 0.33139 0.33618 0.34027 0.34213 0.34483 0.34742 0.35185 0.35315 0.35550 0.36034 0.36475 0.36755 0.37245 0.37559 0.37687 0.37749 0.37920 0.38367 0.38688 0.39085 0.39294 0.39532 0.40229 0.40780 0.40891 0.41378 0.41805 0.42209 0.42489 0.42982 0.43051 0.43650 0.43694 0.44411 0.44477 0.44780 0.45047 0.45524 0.45965 0.46409 0.46813 0.46958 0.47559 0.47782 0.48338 0.48516 0.49107 0.49349 0.49928 0.50238 0.50423 0.50887 0.51068 0.51315 0.51536 0.52304 0.52761 0.52886 0.53405 0.53963 0.54327 0.54864 0.55116 0.55350 0.55610 0.56034 0.56135 0.56889 0.57291 0.57573 0.57950 0.57959 0.58728 0.59454 0.59714 0.60179 0.60339 0.60579 0.61075 0.61489 0.62193 0.62405 0.62832 0.63210 0.63291 0.63631 0.63735 0.64175 0.64532 0.64622 0.65308 0.65761 0.66203 0.66494 0.67001 0.67146 0.67580 0.68266 0.68648 0.69107 0.69686 0.69782 0.70087 0.70200 0.70671 0.71066 0.71472 0.71535 0.72326 0.72605 0.72629 0.73441 0.73680 0.74215 0.74411 0.74854 0.75528 0.75758 0.76181 0.76656 0.76859 0.77646 0.77931 0.78294 0.78874 0.79122 0.79421 0.79991 0.80615 0.81095 0.81407 0.81696 0.82161 0.82619 0.83529 0.84130 0.84349 0.85102 0.85426 0.86072 0.86320 0.86688 0.87145 0.87412 0.87924 0.88246 0.88772 0.89602 0.89878 0.91237 0.91597 0.92324 0.92461 0.93109 0.93496 0.94603 0.95237 0.95657 0.96199 0.96840 0.97212 0.97472 0.98130 0.99035 0.99476 0.99666 1.00491 1.00902 1.01034 1.01637 1.02470 1.02773 1.03210 1.03345 1.04302 1.04814 1.05294 1.05540 1.05973 1.06749 1.07372 1.07741 1.08406 1.08550 1.09155 1.09594 1.10192 1.10526 1.11080 1.11312 1.11919 1.12140 1.12712 1.13846 1.13853 1.14539 1.14946 1.15568 1.15729 1.16095 1.16752 1.17270 1.17943 1.18261 1.18532 1.19118 1.19451 1.19781 1.20460 1.20955 1.21440 1.21539 1.21817 1.22199 1.22854 1.23058 1.23539 1.24036 1.24371 1.24841 1.25169 1.25405 1.25946 1.26761 1.26863 1.27316 1.27730 1.28467 1.28714 1.28977 1.29491 1.30441 1.30696 1.30916 1.31788 1.32451 1.32500 1.33138 1.33637 1.33817 1.34239 1.34557 1.35049 1.35560 1.35935 1.36086 1.36584 1.37285 1.37806 1.38147 1.39037 1.39236 1.40140 1.40646 1.40927 1.41244 1.41644 1.42184 1.42689 1.43028 1.43815 1.44117 1.44374 1.44844 1.45519 1.45984 1.46317 1.46567 1.47300 1.48162 1.48457 1.48541 1.49341 1.49822 1.50139 1.50540 1.50709 1.51324 1.51725 1.52041 1.53305 1.53532 1.54382 1.54804 1.54972 1.55168 1.55765 1.56699 1.57524 1.57686 1.58315 1.58757 1.59076 1.59942 1.60062 1.61182 1.61337 1.62346 1.62448 1.63646 1.63805 1.65077 1.65320 1.66056 1.66446 1.67247 1.67586 1.68491 1.68684 1.69883 1.70428 1.71444 1.71630 1.72558 1.73038 1.73486 1.74352 1.74675 1.75956 1.76619 1.77004 1.78061 1.79237 1.79808 1.80546 1.80987 1.81395 1.83389 1.83926 1.85049 1.85485 1.86137 1.86467 1.87418 1.88101 1.89614 1.89968 1.91380 1.91783 1.92698 1.93042 1.93830 1.94226 1.94607 1.94952 1.97134 1.98022 1.98464 1.99442 2.00017 2.00275 2.01163 2.01558 2.02577 2.03145 2.03684 2.04509 2.05346 2.05797 2.06069 2.07105 2.07635 2.08553 2.10090 2.10686 2.11130 2.12689 2.12998 2.13548 2.14318 2.14760 2.15333 2.15736 2.17233 2.17332 2.17865 2.18846 2.20006 2.20438 2.21150 2.21833 2.23012 2.23389 2.25263 2.25814 2.26537 2.26968 2.28284 2.30356 2.31180 2.31488 2.31865 2.32216 2.33362 2.35093 2.35842 2.37099 2.37824 2.38062 2.40354 2.40839 2.41592 2.42564 2.43862 2.45486 2.46246 2.46945 2.48102 2.50775 2.51165 2.52209 2.53560 2.53925 2.54890 2.56018 2.57872 2.59090 2.60368 2.61253 2.63445 2.64203 2.67965 2.69671 2.71816 2.72128 2.73346 2.74196 2.75502 2.76035 2.76980 2.77616 2.78517 2.78908 2.80609 2.81052 2.81350 2.81698 2.82794 2.84516 2.84858 2.85407 2.86406 2.87102 2.87947 2.89754 2.90023 2.90889 2.91411 2.91533 2.92277 2.93541 2.94307 2.95569 2.96054 2.96527 2.96551 2.97737 2.98175 2.99011 2.99647 3.00238 3.00283 3.01428 3.02071 3.02352 3.03014 3.03777 3.03988 3.04883 3.05668 3.08073 3.09736 3.10747 3.10983 3.12129 3.12585 3.14102 3.14313 3.14593 3.16704 3.17210 3.17395 3.18741 3.18955 3.19347 3.20771 3.21049 3.21328 3.21609 3.22169 3.22275 3.22854 3.23387 3.24434 3.24781 3.25359 3.26670 3.27185 3.27653 3.28415 3.29098 3.29223 3.29978 3.30473 3.32188 3.32470 3.33855 3.34092 3.34613 3.36137 3.36480 3.37238 3.38356 3.39258 3.39982 3.40421 3.42422 3.42874 3.43818 3.44131 3.44901 3.45399 3.46798 3.47475 3.47549 3.47947 3.48379 3.49049 3.50117 3.51864 3.52207 3.52914 3.54340 3.55736 3.56245 3.57465 3.58099 3.58938 3.59631 3.60427 3.61475 3.62463 3.63815 3.65226 3.65764 3.66161 3.67773 3.69066 3.69962 3.71584 3.71787 3.72447 3.73409 3.74342 3.74545 3.75782 3.77207 3.78684 3.79368 3.80581 3.80933 3.82031 3.82293 3.83765 3.84786 3.85442 3.86776 3.90459 3.90724 3.91651 3.92721 3.93316 3.95254 3.96763 3.97417 3.98285 3.98738 3.98950 3.99603 4.01272 4.02504 4.03878 4.05208 4.06019 4.08101 4.08637 4.09399 4.11797 4.12689 4.13854 4.15494 4.16606 4.18750 4.19058 4.21078 4.22692 4.24639 4.25509 4.25791 4.26411 4.27546 4.28333 4.29526 4.30175 4.30431 4.30938 4.31831 4.32832 4.33525 4.34480 4.35378 4.36081 4.36839 4.37270 4.37612 4.37988 4.39129 4.40330 4.41511 4.41953 4.42896 4.44163 4.44450 4.44936 4.46624 4.47348 4.48580 4.48917 4.49460 4.50550 4.51209 4.51769 4.53571 4.54483 4.55679 4.56220 4.57287 4.58177 4.59460 4.60101 4.61078 4.61720 4.62019 4.63608 4.65126 4.65657 4.66479 4.66941 4.67629 4.68200 4.69599 4.70460 4.71361 4.72238 4.72693 4.73092 4.73405 4.75082 4.76557 4.77322 4.77642 4.77903 4.79159 4.79332 4.81400 4.81423 4.82544 4.83140 4.83227 4.84846 4.85758 4.86588 4.87776 4.88572 4.91807 4.92215 4.92568 4.93435 4.93703 4.95748 4.96114 4.97974 4.99440 5.01901 5.03114 5.05754 5.08056 5.10012 5.13326 5.13801 5.15857 5.16550 5.18426 5.19774 5.19832 5.21354 5.23393 5.25450 5.33388 5.42807 5.44127 5.46553 5.47558 5.49430 5.50122 5.51763 5.53244 5.59756 5.61141 5.64697 5.66684 5.69244 5.69728 5.71353 5.74031 5.74380 5.76913 5.79475 5.81309 5.81620 5.82446 5.83543 5.85029 5.85776 5.86207 5.91251 5.93891 5.98183 6.00153 6.04542 6.13084 6.18448 6.28911 6.31880 6.40091 6.40328 6.46858 6.49024 6.53192 6.53434 6.54677 6.55861 6.59292 6.59710 6.60318 6.61609 6.62648 6.63664 6.65944 6.69323 6.71064 6.72504 6.74098 6.75756 6.81052 6.83518 6.84817 6.87646 6.88355 6.93365 6.96467 6.97463 7.07320 7.12115 7.17967 7.18691 7.20243 7.20403 7.21395 7.22562 7.24988 7.25677 7.28546 7.29092 7.29536 7.29797 7.31055 7.31595 7.31800 7.34121 7.34314 7.35334 7.35431 7.36451 7.37079 7.38604 7.41775 7.43804 7.45440 7.46224 7.47340 7.48820 7.49324 7.50469 7.53238 7.55655 7.58006 7.60633 7.61262 7.62790 7.65389 7.68298 7.68591 7.70256 7.71565 7.71975 7.73329 7.73812 7.74457 7.75427 7.79332 7.84870 7.86875 7.87774 7.90543 7.92243 7.92521 7.94375 7.97205 7.98798 8.01043 8.02220 8.02891 8.07041 8.07537 8.11531 8.11700 8.14084 8.15731 8.16766 8.18036 8.23081 8.24223 8.30070 8.34356 8.35398 8.37402 8.42463 8.47520 8.48931 8.57140 8.60450 8.66587 8.71928 8.74949 8.76896 8.86750 8.96608 9.09739 9.17290 10.16388 10.41916 10.48153 10.51090 10.57467 10.70277 10.77562 10.80327 10.84633 10.95295 11.02681 11.21598 11.37016 11.46279 12.19842 14.47491 14.50978 14.70095 14.87138 15.13005 17.49967 17.98525 18.00044 19.29001 19.30077 19.31560 19.35661 19.36120 19.36244 19.37216 19.40342 19.40775 19.44733 19.46110 19.46610 19.63367 19.85063 19.87222 24.07371 24.28688 24.37558 24.38190 24.41009 24.41900 24.46914 24.55144 24.55959 24.66247 24.76454 25.16385 25.24714 25.46610 25.48604 25.59276 36.13315 36.17107 36.24750 50.47135 66.98282 67.03561 67.06194 189.72914 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 -0.416356 -0.460790 -0.507965 -0.471605 -0.817807 -0.597615 -0.495298 -0.720691 0.247853 -0.363883 -0.269123 0.851971 -0.471727 -0.516299 -0.596256 0.407201 -0.368159 -0.495396 0.520379 0.516896 -0.333636 -0.015744 1.945417 -0.051980 0.190988 0.150992 0.159574 0.155442 0.157974 0.158512 0.162563 0.150455 0.156330 0.146344 0.158425 0.264409 0.153844 0.170646 0.259018 0.179030 0.215850 0.161732 0.168201 0.160282 -0.00000 -0.1127 8.2400 7.8482 11.3800 -146.8768 -130.5711 -154.2493 21.5996 16.8002 7.4339 -2.9778 13.3280 -10.3502 21.5996 16.8002 7.4339 82.3328 38.6709 17.2698 35.8199 100.9171 40.5488 47.6135 11.0758 12.4507 34.5514 -8290.7895 -2117.0820 -2105.7041 252.2027 284.2556 -38.6537 72.7481 40.9225 99.4749 -1577.6650 -1668.9007 -694.7174 108.2269 114.6221 24.6388 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR APULGAR 2022-01-13T00:00:00.000 0 Single Point penthiopyrad_2 CONF370 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.4589962 RMSD=3.377e-09 Dipole=-0.6466503,3.652444,2.5073994 Quadrupole=5.5630047,-3.3775979,-2.1854068,-17.5934433,-13.4390989,3.4486225 PG=C01 [X(C16H20F3N3O1S1)] 0 3.3645011217 -1.3067373767 2.4104101461 0 -2.9145773462 -2.2660216684 -1.8334129485 0 -3.3462660182 -0.716950883 -3.2886539969 0 -1.3164763993 -0.9785724221 -2.5572563448 0 -0.7527031976 -1.6882242065 0.2635083632 0 -0.1470139423 0.1874470504 1.4141340689 0 -3.9082034942 1.5442767982 -0.0627710765 0 -3.9355380917 0.8029512292 -1.1825643771 0 2.3349377099 -0.7745101393 -0.188353533 0 3.4793179253 0.1734374551 -0.6111102804 0 3.3348242562 1.6374809691 -0.1628019411 0 2.1226098491 -0.7691311373 1.3023908289 0 2.568394586 -2.1949225585 -0.7291470632 0 4.5933550072 2.4301270969 -0.5364217695 0 2.0839972326 2.3037534787 -0.7510300882 0 1.0322592841 -0.3335761822 2.0132731366 0 1.1842044792 -0.4139783733 3.4347151886 0 2.3963025746 -0.913763001 3.7998898282 0 -0.9721025456 -0.5242766441 0.5958154331 0 -2.1671204593 0.2051331099 0.1135715137 0 -2.8930372672 -0.0145058038 -1.0821818584 0 -2.8699214455 1.2271554368 0.7372734502 0 -2.618418903 -0.9899141579 -2.1835505852 0 -4.9399749259 2.5479753912 0.1702737427 0 1.4067845535 -0.4071048803 -0.6298393739 0 3.554120442 0.1427821657 -1.7054840799 0 4.4257922346 -0.2261111912 -0.2262006312 0 3.2424358345 1.648932289 0.9306712403 0 1.7511000095 -2.8599110039 -0.4411404962 0 2.6281468256 -2.1777396996 -1.8213785116 0 3.5048737947 -2.6157789216 -0.3488453913 0 5.4901845237 1.9878153624 -0.0903376954 0 4.7349739155 2.4485081875 -1.6234236293 0 4.5247361569 3.4673445173 -0.192498395 0 2.1153811504 2.2877144594 -1.8469014546 0 1.164621864 1.8037400903 -0.4363066936 0 2.015927906 3.3499674217 -0.435251809 0 0.4123945784 -0.1166038615 4.1332554879 0 -0.377537592 1.1514197954 1.6154242825 0 2.7786340436 -1.095652926 4.7938342291 0 -2.7153742887 1.7212051249 1.6838647559 0 -4.9274536778 3.2766062625 -0.6409585298 0 -4.7297493684 3.0461552736 1.115080753 0 -5.9161613037 2.0640904527 0.2173985256