Gaussian 16 GINC-BELVIS28 APULGAR Optimization pyributicarb CONF49 octanol EM64L-G16RevC.01 6-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 88 88 646 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H22N2O2S)] C1[X(C18H22N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 308.2697999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5334,1.2748,-.3343;-.2127,.0187,-.4542;-.6776,-5.5549,.1539;-1.8113,-1.1122,.5729;-1.171,-3.3294,.36;2.3603,4.1229,.2478;1.6518,3.1588,-.6981;1.3593,4.6631,1.2763;2.9741,5.3099,-.4914;3.4834,3.373,.9757;.9973,2.0427,-.1724;1.6334,3.3276,-2.0804;.3584,1.149,-1.0078;.9921,2.4139,-2.9093;.3434,1.311,-2.3816;-1.4881,.0291,-.0547;-.8618,-2.1348,.8445;-3.1959,-1.3616,.9453;.2568,-1.8924,1.6169;1.1006,-2.9708,1.8686;-.3743,-4.3435,.6199;.7975,-4.2193,1.3731;-1.8634,-5.7056,-.6123;1.8548,5.3584,1.9575;.5411,5.1999,.7921;.9222,3.8706,1.8854;2.2233,5.9002,-1.0205;3.4625,5.9743,.2236;3.7321,5.0011,-1.2139;4.2177,2.9759,.272;4.0081,4.0433,1.6602;3.1034,2.5371,1.5653;.9831,1.8599,.8955;2.1254,4.1755,-2.5362;.9977,2.569,-3.9805;-.1594,.5947,-3.0184;-3.8371,-1.4254,.0671;-3.5633,-.5644,1.5886;-3.2516,-2.3002,1.488;.4623,-.914,2.0265;1.9897,-2.8289,2.4688;1.4294,-5.0767,1.5605;-2.7551,-5.4407,-.0417;-1.9132,-6.759,-.8783;-1.8382,-5.1088,-1.5257; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4513707/Gau-4535.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4513707/" chk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/octanol/CONF49 #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 pyributicarb CONF49 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.65 1.3821 1.3366 1.3329 1.4199 1.342 1.4216 1.4554 1.3257 1.3156 1.5252 1.5335 1.5272 1.534 1.3966 1.3927 1.0922 1.0918 1.091 1.0918 1.0914 1.0917 1.0919 1.0923 1.0912 1.3801 1.0836 1.3903 1.0811 1.3834 1.3841 1.0824 1.0823 1.3808 1.0892 1.0883 1.0857 1.3922 1.0804 1.377 1.0821 1.3985 1.0814 1.0912 1.0876 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 120.5083 118.3717 122.7029 119.6359 117.6 118.7658 109.5962 112.1979 108.9886 108.2498 109.3822 108.384 119.3002 123.0319 117.6648 110.2707 111.4075 112.3395 107.6725 107.2089 107.7298 112.2346 109.6236 112.3002 107.2234 108.0428 107.1646 111.3686 110.4298 112.0802 107.6947 107.6845 107.3846 120.4343 120.7942 118.7714 121.2092 120.4964 118.2936 118.5796 119.2755 122.0294 120.8346 119.5691 119.596 117.8258 120.7918 121.3823 124.0371 124.6663 111.281 115.0006 121.4438 123.4729 111.33 110.3006 108.957 108.7079 108.8004 108.6931 117.1384 121.6772 121.174 120.2541 119.7857 119.9536 119.5844 117.3673 123.0483 117.3077 121.8614 120.829 111.9916 105.8396 111.9789 109.0051 108.8896 109.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 90.9806 -92.8474 7.5894 -173.7905 -0.0867 179.9336 -61.0013 -179.6638 61.649 -177.1203 4.2701 5.7946 -172.8151 -123.7157 59.4802 53.4255 -123.3786 63.1704 -57.599 -176.8335 -114.0619 125.1687 5.9341 -176.9382 -0.207 179.2343 -0.7871 -57.5372 123.1162 -177.8216 2.8318 62.1357 -117.2108 -179.7797 -60.2816 60.6986 -57.1186 62.3795 -176.6403 60.7889 -179.713 -58.7327 60.5639 179.6002 -61.3954 -60.4987 58.5376 177.5419 -179.0424 -60.006 58.9983 60.3403 179.9461 -60.3726 -179.8542 -60.2484 59.4329 -62.0307 57.5751 177.2564 -179.4496 0.3858 -0.0681 179.7673 179.0333 -0.6529 -0.3233 179.9904 176.4205 0.3593 -3.4182 -179.4794 0.44 -179.7555 -179.867 -0.0625 -176.2813 3.6295 -0.2467 179.6641 -0.1496 179.9402 -179.9541 0.1357 177.5945 -1.2444 1.0672 -177.7718 -0.9615 179.9738 177.8837 -1.181 0.0763 -179.4155 179.1394 -0.3524 -179.1775 0.3198 0.8435 -179.6592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 646 A 1018 669 2049.1860271924 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 646 RedAO= T EigKep= 1.21D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 7.03D-07 NBFU= 644 Berny optimization. local minimum Step number 15 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00307 0.00325 0.00336 0.00390 0.00499 0.01291 0.01429 0.01455 0.01627 0.01906 0.02182 0.02188 0.02207 0.02239 0.02250 0.02253 0.02260 0.02276 0.02283 0.02299 0.02307 0.02322 0.02341 0.02384 0.02498 0.02524 0.02578 0.02639 0.05063 0.05368 0.05388 0.05424 0.05441 0.05581 0.05589 0.05696 0.06696 0.07483 0.07497 0.07731 0.10187 0.10756 0.13941 0.14728 0.15373 0.15843 0.15968 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16020 0.16029 0.16039 0.16102 0.16210 0.16374 0.16696 0.21726 0.22003 0.22548 0.23461 0.23469 0.23951 0.24232 0.24766 0.24947 0.25014 0.25139 0.25352 0.27195 0.28461 0.28933 0.29211 0.30282 0.31969 0.33830 0.34548 0.34568 0.34605 0.34611 0.34620 0.34638 0.34675 0.34687 0.34734 0.34825 0.34915 0.35022 0.35104 0.35307 0.35516 0.35662 0.35712 0.35747 0.35783 0.35858 0.35991 0.36470 0.37104 0.39851 0.41271 0.42939 0.43095 0.43341 0.44383 0.45356 0.46319 0.47360 0.47688 0.47858 0.48364 0.48938 0.50165 0.50670 0.56677 0.58174 0.59238 0.60823 0.63063 -9.07449982e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.16287 2.64930 2.56090 2.55487 2.72182 2.55146 2.71647 2.77771 2.52613 2.50619 2.90485 2.91984 2.90618 2.91941 2.65091 2.64721 2.06872 2.06763 2.06536 2.06700 2.06682 2.06718 2.06801 2.06859 2.06530 2.61624 2.04637 2.63963 2.04394 2.62122 2.62921 2.04936 2.04680 2.61894 2.06228 2.06138 2.05491 2.64240 2.04298 2.61444 2.04832 2.65180 2.04518 2.06401 2.05805 2.06398 2.11412 2.06076 2.13370 2.09974 2.04788 2.05727 1.90496 1.96055 1.90891 1.89045 1.90853 1.88986 2.08255 2.14901 2.05162 1.92192 1.93499 1.95224 1.88755 1.88160 1.88338 1.95228 1.90985 1.95199 1.87760 1.89113 1.87806 1.93554 1.92172 1.95221 1.88677 1.88526 1.88014 2.09881 2.11830 2.06603 2.11800 2.10079 2.06440 2.07742 2.06535 2.13761 2.10689 2.08827 2.08802 2.05337 2.09704 2.13277 2.16546 2.18216 1.93516 2.00916 2.11217 2.16102 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0.00003 0.00002 0.00004 -0.00002 0.00015 0.00003 0.00017 0.00005 0.00015 0.00003 0.00010 0.00011 0.00008 0.00003 0.00004 0.00001 0.00007 0.00008 0.00005 -0.00005 -0.00004 -0.00002 0.00002 0.00003 0.00005 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00010 -0.00010 0.00002 0.00001 0.00009 0.00010 -0.00003 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00005 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00005 -0.00007 0.00001 -0.00001 3.16288 2.64927 2.56088 2.55485 2.72178 2.55152 2.71646 2.77771 2.52614 2.50618 2.90485 2.91986 2.90618 2.91939 2.65091 2.64721 2.06872 2.06764 2.06537 2.06701 2.06682 2.06719 2.06802 2.06860 2.06531 2.61624 2.04637 2.63964 2.04395 2.62124 2.62922 2.04936 2.04681 2.61896 2.06229 2.06139 2.05491 2.64240 2.04298 2.61444 2.04832 2.65183 2.04518 2.06403 2.05806 2.06399 2.11412 2.06077 2.13373 2.09968 2.04792 2.05729 1.90490 1.96050 1.90895 1.89048 1.90854 1.88987 2.08254 2.14901 2.05163 1.92194 1.93498 1.95220 1.88756 1.88163 1.88339 1.95228 1.90985 1.95197 1.87760 1.89111 1.87808 1.93554 1.92171 1.95224 1.88677 1.88525 1.88013 2.09881 2.11827 2.06605 2.11799 2.10078 2.06441 2.07745 2.06533 2.13760 2.10689 2.08828 2.08801 2.05337 2.09703 2.13278 2.16548 2.18214 1.93516 2.00916 2.11220 2.16099 1.93243 1.91944 1.88885 1.90503 1.90850 1.90942 2.04945 2.10718 2.12655 2.09205 2.09421 2.09688 2.08603 2.04165 2.15550 2.05095 2.13798 2.09425 1.93562 1.83445 1.93524 1.92212 1.91296 1.92238 1.43778 -1.78227 0.12952 -3.04143 0.00499 -3.13272 -1.06969 3.13672 1.05983 -3.10208 0.06920 0.10660 -3.00530 -2.11788 1.06587 0.95851 -2.14092 1.05359 -1.05317 -3.13811 -2.02413 2.15229 0.06735 -3.10569 -0.00759 3.13894 -0.00681 -1.05343 2.08402 3.13282 -0.01291 1.03391 -2.11182 -3.13705 -1.04882 1.05421 -0.99757 1.09066 -3.08949 1.05853 -3.13642 -1.03339 1.06568 -3.13860 -1.05930 -1.03958 1.03931 3.11862 -3.10758 -1.02868 1.05062 1.04978 3.13724 -1.05604 3.13488 -1.06084 1.02906 -1.09182 0.99564 3.08555 3.12795 -0.00230 -0.00973 -3.13999 -3.13713 0.00684 0.00040 -3.13883 3.07424 0.01452 -0.07835 -3.13808 0.00476 -3.13867 -3.13916 0.00060 -3.06939 0.07652 -0.00912 3.13679 -0.00052 3.13666 -3.14027 -0.00309 3.11290 -0.03270 0.01725 -3.12834 -0.01275 3.13841 3.13290 0.00087 -0.00004 -3.13615 3.13197 -0.00413 -3.13519 0.00105 0.01046 -3.13648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001504 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.151964e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6737 1.402 1.3552 1.352 1.4403 1.3502 1.4375 1.4699 1.3368 1.3262 1.5372 1.5451 1.5379 1.5449 1.4028 1.4008 1.0947 1.0941 1.0929 1.0938 1.0937 1.0939 1.0943 1.0947 1.0929 1.3845 1.0829 1.3968 1.0816 1.3871 1.3913 1.0845 1.0831 1.3859 1.0913 1.0908 1.0874 1.3983 1.0811 1.3835 1.0839 1.4033 1.0823 1.0922 1.0891 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 121.1301 118.0729 122.2517 120.3064 117.335 117.8729 109.146 112.331 109.3723 108.3147 109.3509 108.281 119.3212 123.1294 117.549 110.1181 110.867 111.8549 108.1486 107.8077 107.91 111.8574 109.4261 111.8406 107.5783 108.3536 107.6051 110.8983 110.1064 111.8536 108.1039 108.0175 107.7239 120.2528 121.3694 118.3747 121.3525 120.3662 118.2811 119.0271 118.3358 122.476 120.716 119.6493 119.6346 117.6492 120.1514 122.199 124.0717 125.0287 110.8763 115.1166 121.0186 123.8173 110.72 109.9753 108.2225 109.1506 109.3498 109.4012 117.4245 120.7313 121.8438 119.8651 119.9901 120.1425 119.521 116.9777 123.5009 117.5114 122.4976 119.9902 110.9028 105.1059 110.8798 110.1294 109.6054 110.1448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 82.3703 -102.1268 7.4406 -174.2423 0.2922 -179.4885 -61.2884 179.7212 60.7245 -177.7472 3.9552 6.113 -172.1846 -121.3158 61.099 54.9328 -122.6524 60.3728 -60.3365 -179.7936 -115.9525 123.3382 3.8811 -177.945 -0.4359 179.8455 -0.3889 -60.3656 119.4043 179.4879 -0.7422 59.2302 -120.9999 -179.7455 -60.0991 60.3975 -57.1583 62.4881 -177.0153 60.6454 -179.7082 -59.2115 61.062 -179.8265 -60.6922 -59.5652 59.5462 178.6806 -178.0504 -58.939 60.1954 60.1479 179.7509 -60.5065 179.6174 -60.7796 58.9631 -62.5577 57.0453 176.7879 179.2241 -0.1262 -0.5586 -179.9088 -179.7493 0.3859 0.0244 -179.8403 176.1389 0.8313 -4.4917 -179.7992 0.2716 -179.8336 -179.8609 0.0339 -175.8602 4.3871 -0.5217 179.7255 -0.0297 179.7177 -179.9245 -0.1771 178.3573 -1.8716 0.9891 -179.2398 -0.7301 179.8178 179.5015 0.0494 -0.0028 -179.6891 179.4485 -0.2379 -179.6304 0.0642 0.5986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0472169884 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5334,1.2748,-.3343;-.2127,.0187,-.4542;-.6776,-5.5549,.1539;-1.8113,-1.1122,.5729;-1.171,-3.3294,.36;2.3603,4.1229,.2478;1.6518,3.1588,-.6981;1.3593,4.6631,1.2763;2.9741,5.3099,-.4914;3.4834,3.373,.9757;.9973,2.0427,-.1724;1.6334,3.3276,-2.0804;.3584,1.149,-1.0078;.9921,2.4139,-2.9093;.3434,1.311,-2.3816;-1.4881,.0291,-.0547;-.8618,-2.1348,.8445;-3.1959,-1.3616,.9453;.2568,-1.8924,1.6169;1.1006,-2.9708,1.8686;-.3743,-4.3435,.6199;.7975,-4.2193,1.3731;-1.8634,-5.7056,-.6123;1.8548,5.3584,1.9575;.5411,5.1999,.7921;.9222,3.8706,1.8854;2.2233,5.9002,-1.0205;3.4626,5.9743,.2236;3.732,5.0011,-1.2139;4.2177,2.9759,.272;4.0081,4.0433,1.6602;3.1034,2.5371,1.5653;.9831,1.8599,.8956;2.1254,4.1755,-2.5362;.9977,2.569,-3.9805;-.1594,.5947,-3.0184;-3.8371,-1.4254,.0671;-3.5633,-.5644,1.5886;-3.2516,-2.3002,1.488;.4623,-.914,2.0265;1.9897,-2.8289,2.4688;1.4294,-5.0767,1.5605;-2.755,-5.4407,-.0417;-1.9132,-6.759,-.8783;-1.8382,-5.1088,-1.5257; 0.000000 2.641576 0.000000 7.094206 5.625923 0.000000 2.653789 2.211189 4.604139 0.000000 4.851534 3.576468 2.288828 2.317576 0.000000 5.692003 4.894632 10.143803 6.701800 8.247364 0.000000 4.604105 3.660052 9.059813 5.643577 7.154325 1.525200 0.000000 5.406256 5.199631 10.479321 6.625843 8.433391 1.533500 2.499347 0.000000 6.829340 6.176927 11.480248 8.079428 9.620040 1.527223 2.533518 2.480095 0.000000 6.505390 5.192004 9.884149 6.950742 8.183177 1.534038 2.490401 2.503257 2.482631 0.000000 3.616886 2.374870 7.786837 4.289173 5.817575 2.522213 1.396590 3.016003 3.832052 3.044391 0.000000 4.962360 4.123254 9.446219 6.214308 7.624669 2.565447 1.392677 3.622985 2.872650 3.572692 2.386657 0.000000 2.971867 1.382128 6.882269 3.509898 4.926095 3.798410 2.409955 4.308991 4.941837 4.318069 1.380115 2.742649 0.000000 4.511913 3.635380 8.699033 5.693699 6.953641 3.841806 2.424684 4.765723 4.261567 4.713689 2.761941 1.390306 2.370040 0.000000 3.531116 2.386195 7.389931 4.386728 5.598454 4.346082 2.821414 5.064454 5.146366 5.038111 2.417337 2.412779 1.383364 1.384135 0.000000 1.650044 1.336572 5.646378 1.341990 3.398848 5.626818 4.479750 5.599410 6.927469 6.079414 3.200903 4.972664 2.360578 4.470746 3.226771 0.000000 3.976082 2.597190 3.494006 1.421556 1.325680 7.063725 6.059672 7.164564 8.480736 7.016659 4.684167 6.679689 3.962736 6.182096 4.871656 2.425524 0.000000 3.004528 3.572596 4.954990 1.455376 2.883596 7.838229 6.829004 7.560213 9.200183 8.187208 5.515575 7.380090 4.769814 6.830233 5.544152 2.418806 2.460887 0.000000 4.650147 2.856977 4.053093 2.444492 2.383993 6.517858 5.728854 6.656272 7.981388 6.208568 4.385735 6.543185 4.018682 6.290584 5.124154 3.087272 1.380844 3.557241 0.000000 6.007021 4.007171 3.574894 3.689463 2.750380 7.384697 6.668102 7.661205 8.811946 6.835106 5.413978 7.453056 5.079144 7.199664 6.080370 4.404554 2.366193 4.679953 1.392234 0.000000 6.094140 4.495458 1.332884 3.536727 1.315571 8.904863 7.882083 9.195419 10.277974 8.634423 6.579728 8.376678 5.775368 7.745056 6.441866 4.562432 2.273040 4.118156 2.720371 2.370436 0.000000 6.647997 4.724443 2.333690 4.135206 2.386036 8.561570 7.710771 8.900687 9.950916 8.063197 6.452973 8.341513 5.889033 7.897872 6.699824 5.031078 2.716254 4.929172 2.401335 1.377036 1.398490 0.000000 7.018037 5.959688 1.419895 4.744112 2.659193 10.732155 9.536353 11.021038 12.031595 10.655128 8.271248 9.797032 7.216605 8.908281 7.565245 5.773974 3.984521 4.803323 4.899567 4.734977 2.364599 3.637535 0.000000 6.417452 6.213107 11.347465 7.564753 9.337257 2.169139 3.454237 1.092227 2.693103 2.749175 4.033047 4.525257 5.361956 5.753193 6.123181 6.604920 8.047713 8.467108 7.432543 8.363688 10.044132 9.653551 11.951598 0.000000 5.111512 5.382023 10.842417 6.739780 8.710159 2.183080 2.760540 1.091791 2.753046 3.468152 3.332625 3.598615 4.436487 4.654567 5.023456 5.618895 7.467815 7.552627 7.145732 8.260259 9.588778 9.440583 11.255417 1.763231 0.000000 4.858683 4.647488 9.715853 5.832967 7.651710 2.193985 2.777363 1.090951 3.454208 2.763086 2.753471 4.065534 4.011939 5.011567 5.009412 4.932666 6.350673 6.724518 5.807490 6.843738 8.411578 8.107083 10.281191 1.757327 1.762845 0.000000 6.670203 6.391170 11.874935 8.245680 9.930408 2.187769 2.818867 2.748093 1.091799 3.458198 4.135578 2.844284 5.104094 4.151800 5.142754 7.012679 8.806657 9.271823 8.458590 9.396920 10.694539 10.496045 12.311123 3.049254 2.570174 3.775779 0.000000 7.638571 7.031069 12.250215 8.840473 10.394565 2.154824 3.472100 2.692745 1.091443 2.707894 4.657449 3.957205 5.868153 5.347341 6.185689 7.741578 9.210999 9.933351 8.608292 9.396767 11.015266 10.598739 12.864113 2.443511 3.075334 3.693277 1.757542 0.000000 7.342643 6.400162 11.521464 8.443537 9.793550 2.188468 2.826195 3.456138 1.091656 2.739827 4.161197 2.820589 5.124654 4.132150 5.144240 7.301671 8.732733 9.651031 8.222564 8.942980 10.370475 10.015961 12.095648 3.702651 3.774326 4.333443 1.766931 1.756762 0.000000 6.988485 5.375944 9.836244 7.290522 8.294706 2.183135 2.749261 3.467833 2.752678 1.091876 3.382205 3.512287 4.457524 4.565144 4.982323 6.430154 7.228273 8.615623 6.418530 6.901321 8.647616 8.042434 10.636291 3.755118 4.328317 3.776772 3.768281 3.092448 2.558365 0.000000 7.377949 6.203499 10.786580 7.850297 9.103323 2.171695 3.449066 2.747317 2.702379 1.092325 4.052869 4.488139 5.367993 5.712322 6.101758 7.018799 7.908882 9.034514 7.021881 7.595705 9.519818 8.869128 11.605224 2.540625 3.756517 3.098923 3.717445 2.467783 3.041980 1.763629 0.000000 6.080744 4.627870 9.042569 6.201318 7.357903 2.191479 2.759827 2.765019 3.454791 1.091232 2.774809 4.009601 4.010306 4.949166 4.969779 5.476913 6.169989 7.434082 5.265548 5.868548 7.767306 7.141637 9.866802 3.110067 3.775406 2.576479 4.332597 3.707216 3.766999 1.762632 1.759616 0.000000 3.771040 2.577180 7.634619 4.092220 5.644106 2.727134 2.161950 2.853826 4.217895 2.923564 1.083558 3.381312 2.125645 3.844944 3.383805 3.218986 4.400439 5.276823 3.889426 4.929134 6.356205 6.100777 8.222763 3.758544 3.370680 2.241972 4.640407 4.850490 4.676888 3.478066 3.808233 2.324390 0.000000 5.913236 5.203847 10.477284 7.288582 8.693520 2.794378 2.153229 3.919093 2.487622 3.849839 3.377709 1.081073 3.823286 2.127559 3.377101 6.033876 7.757026 8.431863 7.586758 8.457047 9.422490 9.355120 10.828124 4.654641 3.825798 4.592506 2.298171 3.555308 2.238614 3.701729 4.601237 4.523598 4.294581 0.000000 5.238139 4.517043 9.268101 6.494224 7.637696 4.706330 3.398454 5.670019 4.857177 5.602539 3.844286 2.142369 3.355858 1.082395 2.137114 5.295480 6.990244 7.569639 7.196107 8.056801 8.416044 8.647674 9.380852 6.616237 5.468758 6.009042 4.621742 5.945230 4.587536 5.349536 6.561469 5.932161 4.927336 2.436879 0.000000 3.647340 2.628669 6.939027 4.305811 5.275985 5.428180 3.903681 6.107585 6.199830 6.077960 3.396254 3.400364 2.148958 2.155796 1.082312 3.296842 4.781799 5.362736 5.276887 6.179308 6.137630 6.586057 6.956118 7.176987 6.018178 5.995771 6.149586 7.250461 6.149435 5.971251 7.151937 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2.777585 1.092943 3.471145 2.776794 2.778405 4.050034 4.023515 4.998251 5.007074 4.859710 6.519285 6.682445 6.116559 7.227289 8.643131 8.442844 10.426241 1.767695 1.768381 0.000000 6.686184 6.451817 11.915633 8.325719 9.994979 2.194090 2.837636 2.753466 1.093810 3.473114 4.171348 2.849256 5.136063 4.166144 5.171978 7.068502 8.904219 9.369816 8.597205 9.523722 10.751274 10.582290 12.328715 3.051084 2.568037 3.780817 0.000000 7.553808 7.081851 12.353323 8.874362 10.479181 2.163362 3.492508 2.716695 1.093713 2.710819 4.682415 3.984189 5.895576 5.380857 6.221346 7.743829 9.301594 9.957210 8.747109 9.559556 11.118062 10.741245 12.938277 2.467170 3.100486 3.716337 1.765000 0.000000 7.333016 6.424399 11.523523 8.462476 9.812724 2.193954 2.834556 3.473817 1.093904 2.757599 4.164273 2.853361 5.134374 4.169117 5.172503 7.313159 8.759166 9.683512 8.253726 8.960359 10.372333 10.019654 12.100161 3.724526 3.781034 4.346567 1.773858 1.765378 0.000000 6.852220 5.383417 9.928637 7.231531 8.335757 2.188694 2.766026 3.484265 2.765244 1.094341 3.364640 3.583533 4.467273 4.644644 5.035157 6.360874 7.226109 8.533305 6.411132 6.935171 8.708330 8.108714 10.729538 3.771584 4.339828 3.787123 3.783768 3.093214 2.573337 0.000000 7.164504 6.242370 10.987908 7.814852 9.219194 2.178903 3.471458 2.763891 2.707984 1.094652 4.062843 4.538379 5.393680 5.771618 6.150770 6.944759 7.987487 8.948318 7.157263 7.816180 9.695413 9.101475 11.768155 2.553821 3.771404 3.119638 3.720017 2.459237 3.056372 1.772098 0.000000 5.833688 4.658440 9.256594 6.137818 7.473875 2.199568 2.782610 2.774715 3.470453 1.092909 2.774473 4.065669 4.034283 5.015932 5.022939 5.372007 6.237095 7.313468 5.392523 6.097067 7.951606 7.385768 10.041587 3.115025 3.785575 2.582341 4.345887 3.710705 3.784656 1.769719 1.766672 0.000000 3.576268 2.595142 7.758091 4.068732 5.723153 2.750854 2.173026 2.923721 4.251833 2.907406 1.082892 3.395487 2.124697 3.858870 3.390730 3.136562 4.477049 5.229021 4.043171 5.122107 6.473272 6.269494 8.310871 3.820472 3.456453 2.312845 4.689517 4.884010 4.680275 3.431719 3.808919 2.293134 0.000000 5.992810 5.229733 10.411620 7.341545 8.683189 2.810144 2.159662 3.900475 2.509561 3.917591 3.388309 1.081608 3.829826 2.133697 3.388331 6.088142 7.782361 8.520821 7.616530 8.444660 9.373798 9.305609 10.765592 4.645682 3.762769 4.568633 2.281642 3.581430 2.291935 3.793855 4.659103 4.585569 4.310250 0.000000 5.472367 4.534906 9.082168 6.574394 7.563180 4.733800 3.414898 5.661979 4.889875 5.679549 3.861312 2.150806 3.365398 1.084476 2.145696 5.408364 6.974301 7.719410 7.152856 7.927660 8.260856 8.465890 9.222363 6.616360 5.417178 5.989658 4.630069 5.980796 4.635168 5.448673 6.630795 6.009620 4.943342 2.445794 0.000000 3.913699 2.614817 6.721124 4.369686 5.157658 5.455570 3.919216 6.115570 6.239170 6.130051 3.403232 3.417052 2.146258 2.171388 1.083121 3.413611 4.723489 5.501528 5.184854 6.004880 5.939029 6.361738 6.773861 7.190126 6.004292 5.986005 6.183489 7.289687 6.185271 6.028899 7.202527 6.004380 4.266870 4.295102 2.504847 0.000000 3.036137 3.954768 5.299334 2.118172 3.339699 8.269377 7.186817 7.997737 9.595158 8.701518 5.929468 7.614443 5.078830 6.961736 5.679349 2.768096 3.184988 1.091313 4.425827 5.522857 4.628880 5.624810 4.872516 8.932199 7.916929 7.196130 9.604173 10.364246 10.020981 9.104138 9.576487 7.990929 5.795165 8.644739 7.615498 5.368025 0.000000 2.940040 4.019022 6.009584 2.108561 3.887242 7.661777 6.851989 7.180155 9.087522 7.956773 5.557671 7.581630 5.096442 7.240565 6.050461 2.756249 3.222405 1.090834 4.041581 5.265319 5.074606 5.717018 5.933998 7.988836 7.220539 6.241123 9.194865 9.711544 9.631332 8.505901 8.703614 7.142259 5.119552 8.607579 8.071301 6.048205 1.778184 0.000000 4.130904 4.305570 4.419436 2.083922 2.594885 8.653319 7.700722 8.422716 10.095404 8.778645 6.327792 8.328572 5.629446 7.797023 6.467796 3.322650 2.483282 1.087412 3.542236 4.444105 3.666144 4.512327 4.306441 9.271883 8.559939 7.504731 10.285802 10.783942 10.489571 9.153446 9.601843 7.913205 5.960600 9.399375 8.557708 6.249630 1.777589 1.777763 0.000000 4.420246 2.746670 5.160358 2.696369 3.369831 5.813092 5.133986 5.992626 7.292851 5.406222 3.819922 6.066749 3.705282 5.982768 4.926224 3.005797 2.149584 3.837599 1.081096 2.172364 3.808440 3.398445 5.981342 6.726673 6.567226 5.154655 7.833071 7.869930 7.524657 5.621888 6.204518 4.442428 3.199414 7.082985 6.951142 5.240231 4.747535 4.040869 3.999791 0.000000 6.765325 4.643047 4.487135 4.605101 3.860941 7.514063 6.878720 8.001998 8.860433 6.747522 5.745754 7.657356 5.536616 7.485368 6.482275 5.182848 3.369338 5.631418 2.155301 1.083923 3.375882 2.143604 5.754375 8.640876 8.707133 7.280049 9.555344 9.401059 8.845677 6.629007 7.479550 5.836139 5.279172 8.598086 8.322966 6.630215 6.497675 6.066264 5.384368 2.510573 0.000000 7.765084 5.698659 2.571515 5.241367 3.367081 9.510072 8.599940 10.055662 10.805446 8.930138 7.422331 9.102789 6.791050 8.576228 7.419866 6.111962 3.806750 6.006375 3.405819 2.166630 2.158411 1.082264 4.008470 10.816178 10.619311 9.349667 11.389905 11.479698 10.705723 8.715461 9.765619 8.096789 7.175150 10.073306 9.223173 7.195636 6.638265 6.754197 5.473871 4.321760 2.509383 0.000000 6.803111 6.036476 2.095249 4.529269 2.682057 10.925222 9.717109 11.103717 12.251285 10.943081 8.415358 9.999863 7.355229 9.107066 7.729285 5.653911 3.941236 4.308409 4.971872 4.991709 2.716078 4.030974 1.092229 12.043783 11.269928 10.325788 12.474880 13.080655 12.369273 10.994642 11.894984 10.151005 8.330755 11.047058 9.594876 7.099860 4.273751 5.298409 3.601419 5.958456 6.001709 4.494693 0.000000 8.139938 6.980341 2.019456 5.890283 3.746754 11.815930 10.544342 12.191007 13.059330 11.765551 9.325330 10.682896 8.194896 9.692178 8.376603 6.881253 5.081579 5.935638 5.918784 5.600652 3.257071 4.368111 1.089075 13.149985 12.391124 11.492901 13.315177 13.931076 13.037128 11.660212 12.752288 11.031976 9.352749 11.683668 10.053032 7.644955 5.870673 6.967895 5.304304 6.979861 6.506326 4.470497 1.788232 0.000000 6.559631 5.436507 2.094953 4.544441 2.678118 10.313969 8.979204 10.688714 11.514141 10.410122 7.798342 9.045148 6.592031 8.010567 6.690209 5.354538 3.937232 4.758175 4.970587 4.985932 2.711861 4.023097 1.092211 11.688606 10.813404 10.048072 11.698411 12.423728 11.513915 10.333564 11.431848 9.746670 7.929959 10.040887 8.357607 5.922008 4.580908 5.844203 4.403472 5.960265 5.997063 4.485810 1.785064 1.788385 0.000000 C18H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3115,-2.7754,-.5469;-.1332,-.2938,.3603;-5.5487,1.0934,.8266;-1.8194,-1.1603,-.81;-3.6676,.0157,.018;4.6109,.7679,-.5029;3.5021,.3299,.4675;4.7355,-.2765,-1.6348;5.9778,.8944,.1905;4.2471,2.1407,-1.1109;2.1917,.179,-.0098;3.7324,.0642,1.8235;1.1812,-.23,.8436;2.6974,-.3368,2.6714;1.4017,-.4899,2.1882;-.5709,-1.3683,-.3399;-2.5052,.0912,-.6378;-2.5621,-2.2543,-1.452;-1.9958,1.2642,-1.1718;-2.7421,2.4325,-.9892;-4.3667,1.1322,.1714;-3.9464,2.3815,-.31;-5.9974,-.175,1.3406;5.525,.0179,-2.3336;4.9881,-1.2613,-1.2303;3.8064,-.3744,-2.2021;6.3093,-.058,.614;6.7283,1.2102,-.5398;5.9607,1.6399,.9908;4.1457,2.8995,-.3288;5.0317,2.4664,-1.8012;3.308,2.1026,-1.6686;1.9445,.3666,-1.0473;4.725,.1686,2.2402;2.9062,-.5326,3.7174;.5822,-.8039,2.8231;-2.7013,-3.0854,-.7586;-2.02,-2.6078,-2.3301;-3.5337,-1.8727,-1.7567;-1.0548,1.2659,-1.7042;-2.3811,3.3739,-1.387;-4.5605,3.2579,-.1486;-6.1372,-.8958,.5319;-6.9505,.0357,1.8237;-5.287,-.5736,2.0681; 0.4506658 0.1143727 0.1079183 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= 658 658 658 658 658 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 646 RedAO= T EigKep= 1.32D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 6.85D-07 NBFU= 644 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= 657 657 657 657 657 MxSgAt= 45 MxSgA2= 45. 1 -5.98284672e-01 1.61706027e+00 -1.63251073e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010960718 0.014037710 -0.003128820 0.008797348 -0.009463188 0.000368453 0.003794376 -0.012829707 -0.000854005 -0.003069927 0.000216597 0.001632187 -0.009815758 -0.001622902 -0.006746156 0.000279487 0.000519720 -0.000453818 -0.000119636 0.000482118 0.000414862 -0.003319946 0.001975227 0.004372437 0.002685428 0.004696246 -0.001996677 0.004043329 -0.002466759 0.003368544 0.000455350 -0.001596183 0.004833993 0.002317329 0.003981137 -0.002944179 0.004507722 0.006911904 -0.003707037 -0.000182646 0.000970147 -0.004727448 -0.001002112 -0.003836889 -0.003759998 -0.002154506 -0.003249427 0.002889402 0.003418829 0.001994979 0.003377042 -0.007610068 -0.003151502 0.003214788 0.002016442 0.003533624 0.003116066 0.004504804 0.001286600 0.003156219 0.006919557 0.004540034 0.005288922 0.003549544 -0.003400869 0.000935996 -0.010315855 -0.003798420 -0.007189891 0.001209540 0.001163585 0.000928292 -0.001139839 0.000431050 -0.001463324 -0.000487134 -0.001361988 0.000402406 -0.001497418 0.000364813 -0.000602632 0.000733534 0.000864377 0.001387679 0.000960852 -0.000927301 -0.000879501 0.000724363 -0.000493425 -0.001692891 0.000628424 0.001470537 0.001038870 -0.000960976 -0.001065531 0.000535104 -0.000774566 -0.000717568 -0.000568842 0.000123457 0.000233515 -0.000179615 -0.000060770 0.000135615 -0.001569348 -0.000854099 -0.001044282 0.000834540 -0.000657877 0.000055029 -0.001838662 -0.000226322 0.001491400 0.001002144 0.000934886 -0.001545401 0.000390773 -0.000689280 0.001169322 -0.001240110 0.001242292 0.000195838 0.000857611 -0.000443876 -0.001281337 -0.000582362 0.000016095 0.001184557 0.001927576 0.001022897 -0.001752841 0.000186849 0.001457439 0.001699840 -0.000335441 0.014037710 0.003518767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1357.65463072233 -1357.65463499392 -0.000004271592 -1357.65463498533 0.000000008594 -1357.65463505553 -0.000000070202 -1357.65463505842 -0.000000002894 -1357.65463505881 -0.000000000385 -1357.65463505876 0.000000000052 -1357.65463505895 -0.000000000195 -1357.65463505889 0.000000000065 -1357.65463506 9 1.352848194550e+03 -7.252236020287e+03 2.505784103852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 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) PT131973.700S Tue Dec 6 19:42:42 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.620676 0.210629 -0.207678 0.395222 -0.220757 0.536189 0.471782 -0.604960 -0.563703 -0.602043 -0.158841 -0.310023 -0.435025 -0.478226 0.261636 -0.325245 -0.643365 -0.278610 0.637771 -0.358999 -0.078834 0.049578 -0.250677 0.149586 0.153849 0.147452 0.153700 0.157523 0.150743 0.150470 0.149574 0.148913 0.154587 0.155161 0.158468 0.156533 0.189057 0.198904 0.176105 0.169797 0.171964 0.167337 0.168784 0.174890 0.171457 -0.00000 -88.80429 -19.18583 -19.16549 -14.37375 -14.32228 -10.32021 -10.27662 -10.26120 -10.24044 -10.21587 -10.20124 -10.19729 -10.18738 -10.18600 -10.18456 -10.18396 -10.17783 -10.17632 -10.17550 -10.17162 -10.15217 -10.15123 -10.15045 -7.89224 -5.85637 -5.85090 -5.84709 -1.11479 -1.08615 -0.99566 -0.94106 -0.86858 -0.81888 -0.81646 -0.78897 -0.76861 -0.74695 -0.73846 -0.72074 -0.69880 -0.68169 -0.68063 -0.65943 -0.63150 -0.62502 -0.62255 -0.58105 -0.57098 -0.53208 -0.52813 -0.51303 -0.50761 -0.49635 -0.48933 -0.48340 -0.47619 -0.46074 -0.45761 -0.45096 -0.43754 -0.43590 -0.43445 -0.41987 -0.41825 -0.40768 -0.40689 -0.40180 -0.40041 -0.39285 -0.38289 -0.37920 -0.37170 -0.36656 -0.36074 -0.35781 -0.35338 -0.34285 -0.32936 -0.32757 -0.31833 -0.30516 -0.29543 -0.29368 -0.26161 -0.25220 -0.24753 -0.23323 -0.22574 -0.04854 -0.02453 -0.01830 -0.01291 -0.00949 0.00047 0.01075 0.01734 0.02033 0.02472 0.02993 0.03237 0.03681 0.03913 0.04088 0.04429 0.04569 0.05150 0.05571 0.05788 0.06220 0.06348 0.06727 0.06972 0.07229 0.07751 0.08015 0.08225 0.08864 0.08946 0.09212 0.09527 0.09928 0.10653 0.10763 0.10909 0.11115 0.11581 0.11823 0.12169 0.12408 0.12460 0.13205 0.13345 0.13485 0.13786 0.13988 0.14199 0.14263 0.14900 0.15145 0.15212 0.15822 0.15951 0.16105 0.16446 0.16496 0.17082 0.17343 0.17480 0.17733 0.18226 0.18466 0.18660 0.18979 0.19097 0.19547 0.19785 0.20046 0.20119 0.20527 0.20954 0.21076 0.21126 0.21289 0.21641 0.21829 0.22157 0.22511 0.22588 0.22949 0.23245 0.23545 0.23737 0.24041 0.24297 0.24510 0.24807 0.25233 0.25355 0.25586 0.25668 0.26091 0.26254 0.26745 0.26957 0.27098 0.27288 0.27647 0.27710 0.28162 0.28346 0.28909 0.29161 0.29477 0.29821 0.30167 0.30323 0.30744 0.31040 0.31460 0.31835 0.32097 0.32481 0.32834 0.33480 0.33659 0.33977 0.35037 0.35131 0.35449 0.35901 0.36205 0.36755 0.37273 0.37729 0.37920 0.38746 0.39025 0.39593 0.39753 0.40402 0.40695 0.41353 0.42010 0.42491 0.43104 0.44351 0.44483 0.45053 0.45800 0.46340 0.46579 0.47811 0.47965 0.49463 0.49556 0.49895 0.50841 0.51864 0.52507 0.53272 0.53337 0.54000 0.54350 0.54477 0.55193 0.56029 0.56149 0.56536 0.56820 0.58170 0.58325 0.58552 0.59939 0.60490 0.60822 0.61213 0.61297 0.62015 0.62223 0.63537 0.63749 0.64074 0.64524 0.65124 0.65702 0.66156 0.66434 0.66602 0.67380 0.67502 0.68476 0.68837 0.69127 0.69832 0.70213 0.70382 0.71224 0.71562 0.71794 0.72113 0.72413 0.72947 0.73076 0.73788 0.73982 0.74398 0.74885 0.75003 0.76174 0.76942 0.77646 0.78122 0.78501 0.78778 0.79160 0.79509 0.80798 0.81253 0.82158 0.82668 0.83111 0.83237 0.84443 0.84876 0.85674 0.86222 0.86579 0.87056 0.87852 0.88276 0.89284 0.90900 0.91286 0.92095 0.93338 0.93879 0.94342 0.94937 0.95401 0.97126 0.97426 0.98544 0.99227 0.99693 1.00842 1.01512 1.01884 1.02292 1.02793 1.03973 1.05256 1.05625 1.05808 1.07033 1.07298 1.08707 1.09096 1.10681 1.11397 1.11665 1.12498 1.13612 1.14778 1.15447 1.15975 1.16969 1.17419 1.17951 1.18261 1.19927 1.23094 1.23903 1.25080 1.25636 1.26074 1.26343 1.29705 1.30843 1.32126 1.34903 1.35616 1.38366 1.40844 1.40998 1.42369 1.43425 1.44356 1.45084 1.45358 1.46132 1.46691 1.47339 1.48288 1.48718 1.48952 1.49968 1.50924 1.51179 1.51419 1.52099 1.53482 1.54067 1.54363 1.54832 1.55589 1.56690 1.56847 1.57438 1.57700 1.58291 1.58950 1.59634 1.60271 1.60559 1.61261 1.61996 1.62566 1.63929 1.65305 1.65426 1.65843 1.66196 1.66451 1.67174 1.67730 1.68734 1.69227 1.70713 1.70727 1.71786 1.72245 1.73216 1.73987 1.75736 1.76046 1.76300 1.76961 1.77024 1.77540 1.78669 1.78945 1.79714 1.80439 1.81623 1.82274 1.82782 1.84666 1.84895 1.85390 1.86490 1.88401 1.89854 1.89904 1.91820 1.92495 1.93032 1.93771 1.94791 1.95774 1.95817 1.96223 1.98135 1.98425 1.99010 1.99236 2.00266 2.01275 2.02139 2.02914 2.03664 2.05089 2.06369 2.07056 2.08925 2.09419 2.09555 2.10084 2.11483 2.11674 2.12829 2.13386 2.15366 2.16610 2.17755 2.18739 2.19687 2.20924 2.21794 2.23533 2.24367 2.24936 2.25809 2.28592 2.30978 2.31765 2.32712 2.34922 2.37283 2.40645 2.41035 2.42070 2.44186 2.44551 2.45197 2.45778 2.46856 2.48709 2.50219 2.50336 2.51182 2.52104 2.52350 2.53243 2.53362 2.53838 2.54255 2.55377 2.55691 2.56405 2.57414 2.59151 2.59810 2.60111 2.61007 2.62496 2.63216 2.64330 2.65415 2.66266 2.66588 2.67080 2.68936 2.70453 2.71558 2.71997 2.72621 2.72936 2.73394 2.74657 2.76063 2.76432 2.76726 2.77205 2.78212 2.78321 2.79555 2.80987 2.81622 2.81901 2.82812 2.83256 2.84156 2.84956 2.86226 2.87826 2.88003 2.88135 2.90292 2.90978 2.92178 2.92920 2.95287 2.96792 2.97426 3.02439 3.03776 3.04286 3.05282 3.07249 3.07484 3.08023 3.08958 3.11338 3.12006 3.14345 3.15526 3.16228 3.20433 3.21803 3.23083 3.23596 3.25742 3.27872 3.28821 3.33617 3.35470 3.40717 3.41270 3.43655 3.45573 3.46577 3.51714 3.53726 3.56743 3.58040 3.60952 3.64220 3.70488 3.71883 3.77805 3.78070 3.78254 3.79330 3.79403 3.79897 3.81515 3.82926 3.85335 3.86339 3.87351 3.91277 3.96978 3.99798 4.01979 4.02963 4.03520 4.04576 4.07183 4.14513 4.17476 4.17875 4.21730 4.28461 4.28797 4.42986 4.43772 4.50790 4.84407 4.85802 4.94414 5.01089 5.16801 5.23368 5.38612 5.45790 5.79475 5.85576 8.05861 17.37830 17.45739 17.58929 23.63769 23.67014 23.71202 23.82458 23.90042 23.91962 23.95350 23.96630 23.96937 23.97852 23.97909 23.98923 24.00246 24.08003 24.08969 24.10419 24.15141 24.19717 35.56032 35.70247 49.94216 49.96335 189.24682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.652177 0.200314 -0.225953 0.412341 -0.206181 0.513272 0.433892 -0.610224 -0.554558 -0.597948 -0.127949 -0.263918 -0.422961 -0.512220 0.190343 -0.238747 -0.684586 -0.274372 0.647765 -0.357491 -0.075638 0.040332 -0.247527 0.150032 0.154304 0.150863 0.152941 0.158489 0.152342 0.151207 0.150745 0.147830 0.157370 0.157236 0.161009 0.159509 0.189882 0.201720 0.178475 0.172754 0.174926 0.169878 0.171202 0.177522 0.173956 -0.00000 -6.33453338e-01 1.57474856e+00 -3.54348951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6101 4.0026 -0.9007 4.4073 -122.8597 -152.3858 -137.0335 9.4885 1.7095 -6.1317 14.5666 -14.9594 0.3928 9.4885 1.7095 -6.1317 -50.4957 61.5618 25.2378 -47.9495 -23.9433 20.4104 -10.4664 -6.0855 -11.5352 -0.4291 -10222.7819 -2087.3388 -1309.5549 286.4328 -183.6908 -63.3189 -30.3841 6.8505 -21.6805 -2133.4429 -1938.8734 -586.7809 -46.1784 29.8350 27.3118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1357.6546351 3.132E-9 6.395E-6 -4.7444128,3.039818,1.7045948,13.184176,0.7968431,-0.9559242 C01 [X(C18H22N2O2S1)] 1.1680658 -1.0473541 0.7384654 -0.000009078 0.000004475 0.000003023 0.000002372 0.000005393 -0.000003160 -0.000009155 0.000006998 -0.000002189 -0.000015821 -0.000029454 0.000001663 -0.000009118 -0.000006227 -0.000008695 0.000014092 -0.000002242 0.000008273 -0.000002333 -0.000002868 -0.000007029 -0.000012568 0.000003481 0.000010366 -0.000000338 0.000002981 -0.000002284 -0.000004927 0.000005037 -0.000001986 -0.000004335 0.000003335 0.000000106 0.000000078 0.000007265 0.000001318 -0.000010506 -0.000010998 0.000019513 -0.000005650 -0.000001778 -0.000001475 -0.000001630 0.000000292 -0.000007668 0.000020153 0.000019991 -0.000010245 0.000015623 0.000005446 0.000005620 0.000009612 0.000004712 0.000002051 -0.000002867 0.000001971 0.000002261 0.000003046 -0.000006145 -0.000002935 -0.000006150 -0.000009031 -0.000005352 0.000012634 0.000001197 0.000002435 0.000019038 -0.000001525 0.000003930 0.000002168 0.000001446 -0.000000035 -0.000000547 -0.000001187 -0.000002734 0.000001521 -0.000006587 -0.000000658 -0.000004177 0.000000437 -0.000002369 -0.000002065 0.000000829 0.000001917 -0.000001329 -0.000002528 -0.000003380 0.000001460 -0.000001495 -0.000004360 -0.000000321 0.000002760 -0.000000505 0.000000599 -0.000002597 0.000001668 0.000002917 0.000002065 -0.000000143 -0.000000593 0.000003540 0.000000945 -0.000003183 -0.000000104 -0.000000712 -0.000003285 -0.000002131 0.000001126 -0.000001912 0.000000184 -0.000000159 0.000000248 0.000002492 0.000005032 0.000001000 -0.000002836 0.000000160 0.000003376 0.000001342 -0.000001995 0.000002964 0.000000524 -0.000001350 0.000002035 -0.000000910 -0.000000897 -0.000002841 0.000000663 0.000003277 0.000002264 -0.000001155 -0.000000871 -0.000002472 0.000002947 -0.000001496 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4721,1.3612,-.0703;-.1927,-.0117,-.3847;-.7468,-5.5827,-.0298;-1.7795,-1.1082,.7303;-1.2106,-3.3478,.3497;2.3141,4.1977,.2289;1.681,3.1513,-.7023;1.2081,4.8388,1.0968;3.0276,5.3164,-.5486;3.3491,3.5085,1.1457;1.0008,2.0581,-.1455;1.7428,3.2326,-2.0994;.4097,1.1128,-.9662;1.1495,2.2627,-2.9108;.4715,1.1849,-2.3501;-1.4529,.0459,.1103;-.8401,-2.184,.8931;-3.1555,-1.3377,1.1935;.331,-2.0068,1.6126;1.1741,-3.1134,1.7533;-.4033,-4.3887,.5035;.8154,-4.328,1.1964;-1.9878,-5.6689,-.7558;1.6415,5.5909,1.7638;.4574,5.3306,.4708;.6962,4.098,1.7161;2.3377,5.8678,-1.1938;3.4617,6.0302,.1573;3.8411,4.9268,-1.1675;4.142,3.0391,.5554;3.8109,4.2444,1.8116;2.8902,2.7372,1.7694;.9141,1.9349,.9269;2.2581,4.055,-2.577;1.2165,2.3515,-3.9896;-.0011,.4217,-2.9563;-3.8548,-1.3079,.3563;-3.4358,-.5749,1.9212;-3.1972,-2.3176,1.6631;.5758,-1.045,2.0413;2.1022,-3.0206,2.3055;1.4329,-5.2126,1.2835;-2.8351,-5.4321,-.1086;-2.0495,-6.7035,-1.0905;-1.9835,-4.9951,-1.6154; Gaussian 16 GINC-BELVIS28 APULGAR Optimization pyributicarb CONF49 octanol EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4721,1.3612,-.0703;-.1927,-.0117,-.3847;-.7468,-5.5827,-.0298;-1.7795,-1.1082,.7303;-1.2106,-3.3478,.3497;2.3141,4.1977,.2289;1.681,3.1513,-.7023;1.2081,4.8388,1.0968;3.0276,5.3164,-.5486;3.3491,3.5085,1.1457;1.0008,2.0581,-.1455;1.7428,3.2326,-2.0994;.4097,1.1128,-.9662;1.1495,2.2627,-2.9108;.4715,1.1849,-2.3501;-1.4529,.0459,.1103;-.8401,-2.184,.8931;-3.1555,-1.3377,1.1935;.331,-2.0068,1.6126;1.1741,-3.1134,1.7533;-.4033,-4.3887,.5035;.8154,-4.328,1.1964;-1.9878,-5.6689,-.7558;1.6415,5.5909,1.7638;.4574,5.3306,.4708;.6962,4.098,1.7161;2.3377,5.8678,-1.1938;3.4617,6.0302,.1573;3.8411,4.9268,-1.1675;4.142,3.0391,.5554;3.8109,4.2444,1.8116;2.8902,2.7372,1.7694;.9141,1.9349,.9269;2.2581,4.055,-2.577;1.2165,2.3515,-3.9896;-.0011,.4217,-2.9563;-3.8548,-1.3079,.3563;-3.4358,-.5749,1.9212;-3.1972,-2.3176,1.6631;.5758,-1.045,2.0413;2.1022,-3.0206,2.3055;1.4329,-5.2126,1.2835;-2.8351,-5.4321,-.1086;-2.0495,-6.7035,-1.0905;-1.9835,-4.9951,-1.6154; Optimization pyributicarb CONF49 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/octanol/CONF49/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6737 1.402 1.3552 1.352 1.4403 1.3502 1.4375 1.4699 1.3368 1.3262 1.5372 1.5451 1.5379 1.5449 1.4028 1.4008 1.0947 1.0941 1.0929 1.0938 1.0937 1.0939 1.0943 1.0947 1.0929 1.3845 1.0829 1.3968 1.0816 1.3871 1.3913 1.0845 1.0831 1.3859 1.0913 1.0908 1.0874 1.3983 1.0811 1.3835 1.0839 1.4033 1.0823 1.0922 1.0891 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 121.1301 118.0729 122.2517 120.3064 117.335 117.8729 109.146 112.331 109.3723 108.3147 109.3509 108.281 119.3212 123.1294 117.549 110.1181 110.867 111.8549 108.1486 107.8077 107.91 111.8574 109.4261 111.8406 107.5783 108.3536 107.6051 110.8983 110.1064 111.8536 108.1039 108.0175 107.7239 120.2528 121.3694 118.3747 121.3525 120.3662 118.2811 119.0271 118.3358 122.476 120.716 119.6493 119.6346 117.6492 120.1514 122.199 124.0717 125.0287 110.8763 115.1166 121.0186 123.8173 110.72 109.9753 108.2225 109.1506 109.3498 109.4012 117.4245 120.7313 121.8438 119.8651 119.9901 120.1425 119.521 116.9777 123.5009 117.5114 122.4976 119.9902 110.9028 105.1059 110.8798 110.1294 109.6054 110.1448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 82.3703 -102.1268 7.4406 -174.2423 0.2922 -179.4885 -61.2884 179.7212 60.7245 -177.7472 3.9552 6.113 -172.1846 -121.3158 61.099 54.9328 -122.6524 60.3728 -60.3365 -179.7936 -115.9525 123.3382 3.8811 -177.945 -0.4359 179.8455 -0.3889 -60.3656 119.4043 179.4879 -0.7422 59.2302 -120.9999 -179.7455 -60.0991 60.3975 -57.1583 62.4881 -177.0153 60.6454 -179.7082 -59.2115 61.062 -179.8265 -60.6922 -59.5652 59.5462 178.6806 -178.0504 -58.939 60.1954 60.1479 179.7509 -60.5065 179.6174 -60.7796 58.9631 -62.5577 57.0453 176.7879 179.2241 -0.1262 -0.5586 -179.9088 -179.7493 0.3859 0.0244 -179.8403 176.1389 0.8313 -4.4917 -179.7992 0.2716 -179.8336 -179.8609 0.0339 -175.8602 4.3871 -0.5217 179.7255 -0.0297 179.7177 -179.9245 -0.1771 178.3573 -1.8716 0.9891 -179.2398 -0.7301 179.8178 179.5015 0.0494 -0.0028 -179.6891 179.4485 -0.2379 -179.6304 0.0642 0.5986 -179.7069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00179 0.00262 0.00294 0.00365 0.00391 0.00489 0.00677 0.00710 0.01282 0.01437 0.01560 0.01592 0.01732 0.01743 0.01784 0.02105 0.02232 0.02264 0.02287 0.02326 0.02429 0.02543 0.02573 0.02691 0.02920 0.03036 0.03113 0.04398 0.04488 0.04514 0.04561 0.04582 0.04649 0.04722 0.04841 0.05315 0.05945 0.05975 0.06096 0.07375 0.08316 0.08441 0.10557 0.10647 0.11353 0.11631 0.11779 0.11848 0.11963 0.11998 0.12306 0.12492 0.12714 0.12757 0.13211 0.13639 0.14594 0.14651 0.14764 0.15590 0.16475 0.17651 0.17728 0.18013 0.18086 0.18143 0.18364 0.18545 0.18685 0.19109 0.19132 0.19345 0.20014 0.20822 0.21404 0.21840 0.23227 0.24598 0.25840 0.26370 0.26850 0.26891 0.27368 0.28099 0.28379 0.31948 0.32113 0.32641 0.32909 0.33036 0.33059 0.33169 0.33254 0.33311 0.33458 0.33509 0.33620 0.33790 0.34007 0.34054 0.34121 0.34285 0.34513 0.35035 0.35421 0.35557 0.35650 0.35917 0.36137 0.36308 0.36445 0.36555 0.36721 0.37216 0.39896 0.41677 0.42973 0.44624 0.46278 0.46603 0.46813 0.47613 0.47918 0.48096 0.50947 0.52571 0.57680 0.57869 Angle between quadratic step and forces= 80.31 degrees. 1 2 0.00094071 0.00000043 0.00000032 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 R46 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 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 3.16287 2.64930 2.56090 2.55487 2.72182 2.55146 2.71647 2.77771 2.52613 2.50619 2.90485 2.91984 2.90618 2.91941 2.65091 2.64721 2.06872 2.06763 2.06536 2.06700 2.06682 2.06718 2.06801 2.06859 2.06530 2.61624 2.04637 2.63963 2.04394 2.62122 2.62921 2.04936 2.04680 2.61894 2.06228 2.06138 2.05491 2.64240 2.04298 2.61444 2.04832 2.65180 2.04518 2.06401 2.05805 2.06398 2.11412 2.06076 2.13370 2.09974 2.04788 2.05727 1.90496 1.96055 1.90891 1.89045 1.90853 1.88986 2.08255 2.14901 2.05162 1.92192 1.93499 1.95224 1.88755 1.88160 1.88338 1.95228 1.90985 1.95199 1.87760 1.89113 1.87806 1.93554 1.92172 1.95221 1.88677 1.88526 1.88014 2.09881 2.11830 2.06603 2.11800 2.10079 2.06440 2.07742 2.06535 2.13761 2.10689 2.08827 2.08802 2.05337 2.09704 2.13277 2.16546 2.18216 1.93516 2.00916 2.11217 2.16102 1.93243 1.91943 1.88884 1.90504 1.90851 1.90941 2.04944 2.10716 2.12658 2.09204 2.09422 2.09688 2.08604 2.04165 2.15550 2.05096 2.13799 2.09422 1.93562 1.83444 1.93522 1.92212 1.91298 1.92239 1.43763 -1.78245 0.12986 -3.04110 0.00510 -3.13266 -1.06968 3.13673 1.05984 -3.10227 0.06903 0.10669 -3.00519 -2.11736 1.06638 0.95876 -2.14069 1.05370 -1.05307 -3.13799 -2.02375 2.15266 0.06774 -3.10573 -0.00761 3.13890 -0.00679 -1.05358 2.08400 3.13265 -0.01295 1.03376 -2.11185 -3.13715 -1.04893 1.05414 -0.99760 1.09062 -3.08950 1.05846 -3.13650 -1.03344 1.06573 -3.13856 -1.05928 -1.03961 1.03928 3.11856 -3.10757 -1.02868 1.05061 1.04978 3.13724 -1.05604 3.13492 -1.06080 1.02910 -1.09184 0.99563 3.08553 3.12805 -0.00220 -0.00975 -3.14000 -3.13722 0.00674 0.00043 -3.13881 3.07420 0.01451 -0.07839 -3.13809 0.00474 -3.13869 -3.13917 0.00059 -3.06934 0.07657 -0.00910 3.13680 -0.00052 3.13666 -3.14028 -0.00309 3.11292 -0.03267 0.01726 -3.12832 -0.01274 3.13841 3.13289 0.00086 -0.00005 -3.13617 3.13197 -0.00415 -3.13514 0.00112 0.01045 -3.13648 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00003 -0.00003 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00000 0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00006 0.00001 0.00001 -0.00003 0.00008 -0.00002 -0.00005 -0.00004 0.00004 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00005 0.00003 0.00004 0.00003 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00005 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00005 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00000 -0.00003 0.00000 0.00083 0.00087 -0.00104 -0.00098 0.00001 0.00003 -0.00032 -0.00032 -0.00034 0.00065 0.00059 -0.00037 -0.00043 -0.00043 -0.00041 0.00055 0.00057 -0.00095 -0.00094 -0.00100 -0.00192 -0.00191 -0.00197 0.00003 0.00000 0.00005 0.00003 0.00019 0.00011 0.00022 0.00015 0.00019 0.00012 0.00016 0.00017 0.00015 0.00010 0.00010 0.00008 0.00014 0.00015 0.00013 -0.00009 -0.00007 -0.00005 -0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00000 0.00004 0.00003 0.00004 -0.00008 -0.00010 -0.00001 -0.00003 0.00006 0.00007 -0.00001 0.00000 0.00007 0.00002 0.00009 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00007 -0.00006 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00005 -0.00010 -0.00002 -0.00007 0.00001 0.00001 0.00006 0.00006 0.00002 0.00003 0.00002 0.00003 -0.00006 -0.00007 -0.00004 -0.00005 0.00003 -0.00004 -0.00003 -0.00003 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00000 0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00006 0.00001 0.00001 -0.00003 0.00008 -0.00002 -0.00005 -0.00004 0.00004 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00005 0.00003 0.00004 0.00003 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00005 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00005 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00000 -0.00003 0.00000 0.00083 0.00087 -0.00104 -0.00098 0.00001 0.00003 -0.00032 -0.00032 -0.00034 0.00065 0.00059 -0.00037 -0.00043 -0.00043 -0.00041 0.00055 0.00057 -0.00095 -0.00094 -0.00100 -0.00192 -0.00191 -0.00197 0.00003 0.00000 0.00005 0.00003 0.00019 0.00011 0.00022 0.00015 0.00019 0.00012 0.00016 0.00017 0.00015 0.00010 0.00010 0.00008 0.00014 0.00015 0.00013 -0.00009 -0.00007 -0.00005 -0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00000 0.00004 0.00003 0.00004 -0.00008 -0.00010 -0.00001 -0.00003 0.00006 0.00007 -0.00001 0.00000 0.00007 0.00002 0.00009 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00007 -0.00006 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00005 -0.00010 -0.00002 -0.00007 0.00001 0.00001 0.00006 0.00006 0.00002 0.00003 0.00002 0.00003 -0.00006 -0.00007 -0.00004 -0.00005 3.16290 2.64926 2.56088 2.55484 2.72177 2.55150 2.71649 2.77768 2.52616 2.50619 2.90487 2.91988 2.90618 2.91938 2.65092 2.64720 2.06872 2.06764 2.06536 2.06701 2.06682 2.06719 2.06802 2.06860 2.06531 2.61623 2.04637 2.63965 2.04395 2.62125 2.62920 2.04937 2.04681 2.61893 2.06228 2.06142 2.05491 2.64242 2.04298 2.61443 2.04832 2.65184 2.04518 2.06404 2.05806 2.06399 2.11406 2.06077 2.13371 2.09971 2.04796 2.05725 1.90491 1.96051 1.90894 1.89047 1.90854 1.88988 2.08252 2.14903 2.05164 1.92192 1.93496 1.95219 1.88758 1.88164 1.88341 1.95227 1.90984 1.95196 1.87762 1.89112 1.87809 1.93554 1.92170 1.95223 1.88678 1.88525 1.88014 2.09880 2.11828 2.06605 2.11799 2.10078 2.06441 2.07744 2.06534 2.13760 2.10689 2.08828 2.08801 2.05337 2.09701 2.13279 2.16551 2.18211 1.93515 2.00915 2.11218 2.16103 1.93239 1.91948 1.88884 1.90502 1.90848 1.90944 2.04945 2.10716 2.12656 2.09204 2.09421 2.09689 2.08603 2.04164 2.15551 2.05096 2.13800 2.09422 1.93561 1.83445 1.93525 1.92212 1.91295 1.92239 1.43846 -1.78158 0.12883 -3.04209 0.00511 -3.13263 -1.07001 3.13641 1.05950 -3.10163 0.06962 0.10632 -3.00562 -2.11779 1.06597 0.95931 -2.14011 1.05275 -1.05401 -3.13899 -2.02567 2.15075 0.06577 -3.10570 -0.00760 3.13895 -0.00676 -1.05339 2.08411 3.13287 -0.01281 1.03395 -2.11173 -3.13699 -1.04876 1.05428 -0.99750 1.09073 -3.08942 1.05860 -3.13635 -1.03331 1.06565 -3.13864 -1.05933 -1.03962 1.03928 3.11858 -3.10762 -1.02871 1.05059 1.04981 3.13727 -1.05600 3.13491 -1.06081 1.02910 -1.09180 0.99566 3.08557 3.12797 -0.00231 -0.00976 -3.14004 -3.13715 0.00681 0.00042 -3.13880 3.07427 0.01453 -0.07830 -3.13804 0.00475 -3.13866 -3.13916 0.00061 -3.06940 0.07651 -0.00912 3.13679 -0.00052 3.13666 -3.14029 -0.00311 3.11288 -0.03276 0.01724 -3.12840 -0.01274 3.13842 3.13295 0.00092 -0.00003 -3.13614 3.13199 -0.00412 -3.13520 0.00105 0.01041 -3.13653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003903 0.000941 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.133958e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 646 A 646 1018 669 88 88 2035.9972592442 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470977244 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.679409 0.000000 7.155154 5.609712 0.000000 2.686731 2.227894 4.654630 0.000000 4.893149 3.564404 2.313807 2.341930 0.000000 5.571540 4.937563 10.251412 6.720185 8.328988 0.000000 4.566386 3.690019 9.090038 5.671920 7.190696 1.537178 0.000000 5.196114 5.261659 10.662973 6.665371 8.569097 1.545112 2.511623 0.000000 6.791036 6.227802 11.545745 8.125176 9.686927 1.537885 2.554298 2.499167 0.000000 6.322568 5.222847 10.040267 6.912911 8.272391 1.544884 2.514960 2.521097 2.498452 0.000000 3.542897 2.401202 7.838928 4.303760 5.861651 2.538253 1.402803 3.052673 3.858334 3.047135 0.000000 5.038295 4.148710 9.390985 6.265485 7.617219 2.584380 1.400843 3.616866 2.897915 3.631382 2.397492 0.000000 3.028003 1.401951 6.858836 3.550130 4.924795 3.817309 2.416923 4.333262 4.969717 4.340472 1.384456 2.748626 0.000000 4.690059 3.654491 8.570059 5.761888 6.904928 3.867636 2.439199 4.764557 4.293310 4.779692 2.776890 1.396831 2.377170 0.000000 3.727312 2.394886 7.257263 4.451266 5.537425 4.373046 2.836361 5.076911 5.181541 5.089212 2.429610 2.423274 1.387090 1.391319 0.000000 1.673720 1.355172 5.674443 1.350176 3.410775 5.607277 4.486125 5.570147 6.948877 6.010038 3.183563 5.024981 2.401328 4.562192 3.324745 0.000000 4.019960 2.602098 3.522978 1.437496 1.336769 7.149552 6.112844 7.318281 8.561146 7.072311 4.739513 6.705684 3.985965 6.180711 4.856727 2.441480 0.000000 3.057540 3.609342 5.031755 1.469901 2.921585 7.841360 6.865646 7.563061 9.248895 8.111531 5.531647 7.464884 4.835279 6.952789 5.663530 2.446746 2.483451 0.000000 4.693931 2.871262 4.079959 2.457701 2.402028 6.659033 5.812678 6.920848 8.097589 6.304363 4.479143 6.574466 4.048268 6.273734 5.090135 3.106922 1.385883 3.574774 0.000000 6.053318 4.007513 3.600934 3.713698 2.777027 7.554815 6.747841 7.979369 8.932797 6.996346 5.511776 7.445716 5.083412 7.117376 5.983884 4.425177 2.379285 4.712982 1.398298 0.000000 6.137688 4.471205 1.351980 3.564778 1.326219 9.010326 7.915180 9.385990 10.347293 8.766899 6.629782 8.334582 5.752181 7.636070 6.322421 4.574101 2.281110 4.166528 2.728194 2.382616 0.000000 6.691776 4.706067 2.349113 4.161555 2.404672 8.710309 7.764942 9.175803 10.047511 8.236044 6.528189 8.299721 5.868906 7.772915 6.564145 5.045433 2.725747 4.970972 2.407482 1.383503 1.403275 0.000000 7.080085 5.946770 1.440327 4.801289 2.685824 10.808585 9.552959 11.138173 12.077801 10.785273 8.307270 9.744719 7.196079 8.797544 7.454144 5.804781 4.022496 4.891145 4.939351 4.777434 2.394820 3.669759 0.000000 6.178658 6.274564 11.565916 7.592717 9.488678 2.179302 3.469189 1.094717 2.709977 2.763047 4.066558 4.527339 5.387440 5.759492 6.140566 6.561775 8.207693 8.446416 7.711389 8.716862 10.264657 9.969431 12.095629 0.000000 4.962912 5.449265 10.990897 6.821194 8.838052 2.188353 2.760897 1.094145 2.764964 3.483803 3.374043 3.558036 4.456126 4.618022 5.014405 5.630909 7.637467 7.618486 7.426749 8.570826 9.757394 9.692413 11.334570 1.772494 0.000000 4.551823 4.700357 9.942114 5.848504 7.806582 2.199812 2.777585 1.092943 3.471145 2.776794 2.778405 4.050034 4.023515 4.998251 5.007074 4.859710 6.519285 6.682445 6.116559 7.227289 8.643131 8.442844 10.426241 1.767695 1.768381 0.000000 6.686184 6.451817 11.915633 8.325719 9.994979 2.194090 2.837636 2.753466 1.093810 3.473114 4.171348 2.849256 5.136063 4.166144 5.171978 7.068502 8.904219 9.369816 8.597205 9.523722 10.751274 10.582290 12.328715 3.051084 2.568037 3.780817 0.000000 7.553808 7.081851 12.353323 8.874362 10.479181 2.163362 3.492508 2.716695 1.093713 2.710819 4.682415 3.984189 5.895576 5.380857 6.221346 7.743829 9.301594 9.957210 8.747109 9.559556 11.118062 10.741245 12.938277 2.467170 3.100486 3.716337 1.765000 0.000000 7.333016 6.424399 11.523523 8.462476 9.812724 2.193954 2.834556 3.473817 1.093904 2.757599 4.164273 2.853361 5.134374 4.169117 5.172503 7.313159 8.759166 9.683512 8.253726 8.960359 10.372333 10.019654 12.100161 3.724526 3.781034 4.346567 1.773858 1.765378 0.000000 6.852220 5.383417 9.928637 7.231531 8.335757 2.188694 2.766026 3.484265 2.765244 1.094341 3.364640 3.583533 4.467273 4.644644 5.035157 6.360874 7.226109 8.533305 6.411132 6.935171 8.708330 8.108714 10.729538 3.771584 4.339828 3.787123 3.783768 3.093214 2.573337 0.000000 7.164504 6.242370 10.987908 7.814852 9.219194 2.178903 3.471458 2.763891 2.707984 1.094652 4.062843 4.538379 5.393680 5.771618 6.150770 6.944759 7.987487 8.948318 7.157263 7.816180 9.695413 9.101475 11.768155 2.553821 3.771404 3.119638 3.720017 2.459237 3.056372 1.772098 0.000000 5.833688 4.658440 9.256594 6.137818 7.473875 2.199568 2.782610 2.774715 3.470453 1.092909 2.774473 4.065669 4.034283 5.015932 5.022939 5.372007 6.237095 7.313468 5.392523 6.097067 7.951606 7.385768 10.041587 3.115025 3.785575 2.582341 4.345887 3.710705 3.784656 1.769719 1.766672 0.000000 3.576268 2.595142 7.758091 4.068732 5.723153 2.750854 2.173026 2.923721 4.251833 2.907406 1.082892 3.395487 2.124697 3.858870 3.390730 3.136562 4.477049 5.229021 4.043171 5.122107 6.473272 6.269494 8.310871 3.820472 3.456453 2.312845 4.689517 4.884010 4.680275 3.431719 3.808919 2.293134 0.000000 5.992810 5.229733 10.411620 7.341545 8.683189 2.810144 2.159662 3.900475 2.509561 3.917591 3.388309 1.081608 3.829826 2.133697 3.388331 6.088142 7.782361 8.520821 7.616530 8.444660 9.373798 9.305609 10.765592 4.645682 3.762769 4.568633 2.281642 3.581430 2.291935 3.793855 4.659103 4.585569 4.310250 0.000000 5.472367 4.534906 9.082168 6.574394 7.563180 4.733800 3.414898 5.661979 4.889875 5.679549 3.861312 2.150806 3.365398 1.084476 2.145696 5.408364 6.974301 7.719410 7.152856 7.927660 8.260856 8.465890 9.222363 6.616360 5.417178 5.989658 4.630069 5.980796 4.635168 5.448673 6.630795 6.009620 4.943342 2.445794 0.000000 3.913699 2.614817 6.721124 4.369686 5.157658 5.455570 3.919216 6.115570 6.239170 6.130051 3.403232 3.417052 2.146258 2.171388 1.083121 3.413611 4.723489 5.501528 5.184854 6.004880 5.939029 6.361738 6.773861 7.190126 6.004292 5.986005 6.183489 7.289687 6.185271 6.028899 7.202527 6.004380 4.266870 4.295102 2.504847 0.000000 3.036137 3.954768 5.299334 2.118172 3.339699 8.269377 7.186817 7.997737 9.595158 8.701518 5.929468 7.614443 5.078830 6.961736 5.679349 2.768096 3.184988 1.091313 4.425827 5.522857 4.628880 5.624810 4.872516 8.932199 7.916929 7.196130 9.604173 10.364246 10.020981 9.104138 9.576487 7.990929 5.795165 8.644739 7.615498 5.368025 0.000000 2.940040 4.019022 6.009584 2.108561 3.887242 7.661777 6.851989 7.180155 9.087522 7.956773 5.557671 7.581630 5.096442 7.240565 6.050461 2.756249 3.222405 1.090834 4.041581 5.265319 5.074606 5.717018 5.933998 7.988836 7.220539 6.241123 9.194865 9.711544 9.631332 8.505901 8.703614 7.142259 5.119552 8.607579 8.071301 6.048205 1.778184 0.000000 4.130904 4.305570 4.419436 2.083922 2.594885 8.653319 7.700722 8.422716 10.095404 8.778645 6.327792 8.328572 5.629446 7.797023 6.467796 3.322650 2.483282 1.087412 3.542236 4.444105 3.666144 4.512327 4.306441 9.271883 8.559939 7.504731 10.285802 10.783942 10.489571 9.153446 9.601843 7.913205 5.960600 9.399375 8.557708 6.249630 1.777589 1.777763 0.000000 4.420246 2.746670 5.160358 2.696369 3.369831 5.813092 5.133986 5.992626 7.292851 5.406222 3.819922 6.066749 3.705282 5.982768 4.926224 3.005797 2.149584 3.837599 1.081096 2.172364 3.808440 3.398445 5.981342 6.726673 6.567226 5.154655 7.833071 7.869930 7.524657 5.621888 6.204518 4.442428 3.199414 7.082985 6.951142 5.240231 4.747535 4.040869 3.999791 0.000000 6.765325 4.643047 4.487135 4.605101 3.860941 7.514063 6.878720 8.001998 8.860433 6.747522 5.745754 7.657356 5.536616 7.485368 6.482275 5.182848 3.369338 5.631418 2.155301 1.083923 3.375882 2.143604 5.754375 8.640876 8.707133 7.280049 9.555344 9.401059 8.845677 6.629007 7.479550 5.836139 5.279172 8.598086 8.322966 6.630215 6.497675 6.066264 5.384368 2.510573 0.000000 7.765084 5.698659 2.571515 5.241367 3.367081 9.510072 8.599940 10.055662 10.805446 8.930138 7.422331 9.102789 6.791050 8.576228 7.419866 6.111962 3.806750 6.006375 3.405819 2.166630 2.158411 1.082264 4.008470 10.816178 10.619311 9.349667 11.389905 11.479698 10.705723 8.715461 9.765619 8.096789 7.175150 10.073306 9.223173 7.195636 6.638265 6.754197 5.473871 4.321760 2.509383 0.000000 6.803111 6.036476 2.095249 4.529269 2.682057 10.925222 9.717109 11.103717 12.251285 10.943081 8.415358 9.999863 7.355229 9.107066 7.729285 5.653911 3.941236 4.308409 4.971872 4.991709 2.716078 4.030974 1.092229 12.043783 11.269928 10.325788 12.474880 13.080655 12.369273 10.994642 11.894984 10.151005 8.330755 11.047058 9.594876 7.099860 4.273751 5.298409 3.601419 5.958456 6.001709 4.494693 0.000000 8.139938 6.980341 2.019456 5.890283 3.746754 11.815930 10.544342 12.191007 13.059330 11.765551 9.325330 10.682896 8.194896 9.692178 8.376603 6.881253 5.081579 5.935638 5.918784 5.600652 3.257071 4.368111 1.089075 13.149985 12.391124 11.492901 13.315177 13.931076 13.037128 11.660212 12.752288 11.031976 9.352749 11.683668 10.053032 7.644955 5.870673 6.967895 5.304304 6.979861 6.506326 4.470497 1.788232 0.000000 6.559631 5.436507 2.094953 4.544441 2.678118 10.313969 8.979204 10.688714 11.514141 10.410122 7.798342 9.045148 6.592031 8.010567 6.690209 5.354538 3.937232 4.758175 4.970587 4.985932 2.711861 4.023097 1.092211 11.688606 10.813404 10.048072 11.698411 12.423728 11.513915 10.333564 11.431848 9.746670 7.929959 10.040887 8.357607 5.922008 4.580908 5.844203 4.403472 5.960265 5.997063 4.485810 1.785064 1.788385 0.000000 C18H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3115,-2.7754,-.5469;-.1332,-.2938,.3603;-5.5487,1.0934,.8266;-1.8194,-1.1603,-.81;-3.6676,.0157,.018;4.6109,.7679,-.5029;3.5021,.3299,.4675;4.7355,-.2765,-1.6348;5.9778,.8944,.1905;4.2471,2.1407,-1.1109;2.1917,.179,-.0098;3.7324,.0642,1.8235;1.1812,-.23,.8436;2.6974,-.3368,2.6714;1.4017,-.4899,2.1882;-.5709,-1.3683,-.3399;-2.5052,.0912,-.6378;-2.5621,-2.2543,-1.452;-1.9958,1.2642,-1.1718;-2.7421,2.4325,-.9892;-4.3667,1.1322,.1714;-3.9464,2.3815,-.31;-5.9974,-.175,1.3406;5.525,.0179,-2.3336;4.9881,-1.2613,-1.2303;3.8064,-.3744,-2.2021;6.3093,-.058,.614;6.7283,1.2102,-.5398;5.9607,1.6399,.9908;4.1457,2.8995,-.3288;5.0317,2.4664,-1.8012;3.308,2.1026,-1.6686;1.9445,.3666,-1.0473;4.725,.1686,2.2402;2.9062,-.5326,3.7174;.5822,-.8039,2.8231;-2.7013,-3.0854,-.7586;-2.02,-2.6078,-2.3301;-3.5337,-1.8727,-1.7567;-1.0548,1.2659,-1.7042;-2.3811,3.3739,-1.387;-4.5605,3.2579,-.1486;-6.1372,-.8958,.5319;-6.9505,.0357,1.8237;-5.287,-.5736,2.0681; 0.4506658 0.1143727 0.1079183 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= 646 RedAO= T EigKep= 1.32D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 6.85D-07 NBFU= 644 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= 657 657 657 657 657 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.65463505889 -1357.65463506 1 1.352848193864e+03 -7.252236021597e+03 2.505784105848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 13971 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 750000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.89D-14 1.00D-09 XBig12= 3.14D+02 6.56D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.89D-14 1.00D-09 XBig12= 5.32D+01 1.19D+00. 135 vectors produced by pass 2 Test12= 4.89D-14 1.00D-09 XBig12= 4.40D-01 6.15D-02. 135 vectors produced by pass 3 Test12= 4.89D-14 1.00D-09 XBig12= 1.91D-03 3.55D-03. 135 vectors produced by pass 4 Test12= 4.89D-14 1.00D-09 XBig12= 4.37D-06 1.35D-04. 115 vectors produced by pass 5 Test12= 4.89D-14 1.00D-09 XBig12= 7.59D-09 5.04D-06. 43 vectors produced by pass 6 Test12= 4.89D-14 1.00D-09 XBig12= 1.34D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 4.89D-14 1.00D-09 XBig12= 2.23D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 836 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 356.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.786 -12.124 340.335 -18.851 -11.763 312.364 436.840 -21.395 382.932 -25.917 -15.128 351.996 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120529.900S Tue Dec 6 21:48:34 2022 -88.80429 -19.18583 -19.16549 -14.37375 -14.32228 -10.32021 -10.27662 -10.26120 -10.24044 -10.21587 -10.20124 -10.19729 -10.18738 -10.18600 -10.18456 -10.18396 -10.17783 -10.17632 -10.17550 -10.17162 -10.15217 -10.15123 -10.15045 -7.89224 -5.85637 -5.85090 -5.84709 -1.11479 -1.08615 -0.99566 -0.94106 -0.86858 -0.81888 -0.81646 -0.78897 -0.76861 -0.74695 -0.73846 -0.72074 -0.69880 -0.68169 -0.68063 -0.65943 -0.63150 -0.62502 -0.62255 -0.58105 -0.57098 -0.53208 -0.52813 -0.51303 -0.50761 -0.49635 -0.48933 -0.48340 -0.47619 -0.46074 -0.45761 -0.45096 -0.43754 -0.43590 -0.43445 -0.41987 -0.41825 -0.40768 -0.40689 -0.40180 -0.40041 -0.39285 -0.38289 -0.37920 -0.37170 -0.36656 -0.36074 -0.35781 -0.35338 -0.34285 -0.32936 -0.32757 -0.31833 -0.30516 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Gaussian 16 6-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 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oldchk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/octanol/CON #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 pyributicarb CONF49 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 646 A 646 1018 669 88 88 2035.9972592442 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470977244 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.679409 0.000000 7.155154 5.609712 0.000000 2.686731 2.227894 4.654630 0.000000 4.893149 3.564404 2.313807 2.341930 0.000000 5.571540 4.937563 10.251412 6.720185 8.328988 0.000000 4.566386 3.690019 9.090038 5.671920 7.190696 1.537178 0.000000 5.196114 5.261659 10.662973 6.665371 8.569097 1.545112 2.511623 0.000000 6.791036 6.227802 11.545745 8.125176 9.686927 1.537885 2.554298 2.499167 0.000000 6.322568 5.222847 10.040267 6.912911 8.272391 1.544884 2.514960 2.521097 2.498452 0.000000 3.542897 2.401202 7.838928 4.303760 5.861651 2.538253 1.402803 3.052673 3.858334 3.047135 0.000000 5.038295 4.148710 9.390985 6.265485 7.617219 2.584380 1.400843 3.616866 2.897915 3.631382 2.397492 0.000000 3.028003 1.401951 6.858836 3.550130 4.924795 3.817309 2.416923 4.333262 4.969717 4.340472 1.384456 2.748626 0.000000 4.690059 3.654491 8.570059 5.761888 6.904928 3.867636 2.439199 4.764557 4.293310 4.779692 2.776890 1.396831 2.377170 0.000000 3.727312 2.394886 7.257263 4.451266 5.537425 4.373046 2.836361 5.076911 5.181541 5.089212 2.429610 2.423274 1.387090 1.391319 0.000000 1.673720 1.355172 5.674443 1.350176 3.410775 5.607277 4.486125 5.570147 6.948877 6.010038 3.183563 5.024981 2.401328 4.562192 3.324745 0.000000 4.019960 2.602098 3.522978 1.437496 1.336769 7.149552 6.112844 7.318281 8.561146 7.072311 4.739513 6.705684 3.985965 6.180711 4.856727 2.441480 0.000000 3.057540 3.609342 5.031755 1.469901 2.921585 7.841360 6.865646 7.563061 9.248895 8.111531 5.531647 7.464884 4.835279 6.952789 5.663530 2.446746 2.483451 0.000000 4.693931 2.871262 4.079959 2.457701 2.402028 6.659033 5.812678 6.920848 8.097589 6.304363 4.479143 6.574466 4.048268 6.273734 5.090135 3.106922 1.385883 3.574774 0.000000 6.053318 4.007513 3.600934 3.713698 2.777027 7.554815 6.747841 7.979369 8.932797 6.996346 5.511776 7.445716 5.083412 7.117376 5.983884 4.425177 2.379285 4.712982 1.398298 0.000000 6.137688 4.471205 1.351980 3.564778 1.326219 9.010326 7.915180 9.385990 10.347293 8.766899 6.629782 8.334582 5.752181 7.636070 6.322421 4.574101 2.281110 4.166528 2.728194 2.382616 0.000000 6.691776 4.706067 2.349113 4.161555 2.404672 8.710309 7.764942 9.175803 10.047511 8.236044 6.528189 8.299721 5.868906 7.772915 6.564145 5.045433 2.725747 4.970972 2.407482 1.383503 1.403275 0.000000 7.080085 5.946770 1.440327 4.801289 2.685824 10.808585 9.552959 11.138173 12.077801 10.785273 8.307270 9.744719 7.196079 8.797544 7.454144 5.804781 4.022496 4.891145 4.939351 4.777434 2.394820 3.669759 0.000000 6.178658 6.274564 11.565916 7.592717 9.488678 2.179302 3.469189 1.094717 2.709977 2.763047 4.066558 4.527339 5.387440 5.759492 6.140566 6.561775 8.207693 8.446416 7.711389 8.716862 10.264657 9.969431 12.095629 0.000000 4.962912 5.449265 10.990897 6.821194 8.838052 2.188353 2.760897 1.094145 2.764964 3.483803 3.374043 3.558036 4.456126 4.618022 5.014405 5.630909 7.637467 7.618486 7.426749 8.570826 9.757394 9.692413 11.334570 1.772494 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7.644955 5.870673 6.967895 5.304304 6.979861 6.506326 4.470497 1.788232 0.000000 6.559631 5.436507 2.094953 4.544441 2.678118 10.313969 8.979204 10.688714 11.514141 10.410122 7.798342 9.045148 6.592031 8.010567 6.690209 5.354538 3.937232 4.758175 4.970587 4.985932 2.711861 4.023097 1.092211 11.688606 10.813404 10.048072 11.698411 12.423728 11.513915 10.333564 11.431848 9.746670 7.929959 10.040887 8.357607 5.922008 4.580908 5.844203 4.403472 5.960265 5.997063 4.485810 1.785064 1.788385 0.000000 C18H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3115,-2.7754,-.5469;-.1332,-.2938,.3603;-5.5487,1.0934,.8266;-1.8194,-1.1603,-.81;-3.6676,.0157,.018;4.6109,.7679,-.5029;3.5021,.3299,.4675;4.7355,-.2765,-1.6348;5.9778,.8944,.1905;4.2471,2.1407,-1.1109;2.1917,.179,-.0098;3.7324,.0642,1.8235;1.1812,-.23,.8436;2.6974,-.3368,2.6714;1.4017,-.4899,2.1882;-.5709,-1.3683,-.3399;-2.5052,.0912,-.6378;-2.5621,-2.2543,-1.452;-1.9958,1.2642,-1.1718;-2.7421,2.4325,-.9892;-4.3667,1.1322,.1714;-3.9464,2.3815,-.31;-5.9974,-.175,1.3406;5.525,.0179,-2.3336;4.9881,-1.2613,-1.2303;3.8064,-.3744,-2.2021;6.3093,-.058,.614;6.7283,1.2102,-.5398;5.9607,1.6399,.9908;4.1457,2.8995,-.3288;5.0317,2.4664,-1.8012;3.308,2.1026,-1.6686;1.9445,.3666,-1.0473;4.725,.1686,2.2402;2.9062,-.5326,3.7174;.5822,-.8039,2.8231;-2.7013,-3.0854,-.7586;-2.02,-2.6078,-2.3301;-3.5337,-1.8727,-1.7567;-1.0548,1.2659,-1.7042;-2.3811,3.3739,-1.387;-4.5605,3.2579,-.1486;-6.1372,-.8958,.5319;-6.9505,.0357,1.8237;-5.287,-.5736,2.0681; 0.4506658 0.1143727 0.1079183 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= 646 RedAO= T EigKep= 1.32D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 6.85D-07 NBFU= 644 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= 657 657 657 657 657 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.65463505877 -1357.65463506 1 1.352848195040e+03 -7.252236020589e+03 2.505784103664e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 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. PT999.100S Tue Dec 6 21:49:41 2022 -88.80429 -19.18583 -19.16549 -14.37375 -14.32228 -10.32021 -10.27662 -10.26120 -10.24044 -10.21587 -10.20124 -10.19729 -10.18738 -10.18600 -10.18456 -10.18396 -10.17783 -10.17632 -10.17550 -10.17162 -10.15217 -10.15123 -10.15045 -7.89224 -5.85637 -5.85090 -5.84709 -1.11479 -1.08615 -0.99566 -0.94106 -0.86858 -0.81888 -0.81646 -0.78897 -0.76861 -0.74695 -0.73846 -0.72074 -0.69880 -0.68169 -0.68063 -0.65943 -0.63150 -0.62502 -0.62255 -0.58105 -0.57098 -0.53208 -0.52813 -0.51303 -0.50761 -0.49635 -0.48933 -0.48340 -0.47619 -0.46074 -0.45761 -0.45096 -0.43754 -0.43590 -0.43445 -0.41987 -0.41825 -0.40768 -0.40689 -0.40180 -0.40041 -0.39285 -0.38289 -0.37920 -0.37170 -0.36656 -0.36074 -0.35781 -0.35338 -0.34285 -0.32936 -0.32757 -0.31833 -0.30516 -0.29543 -0.29368 -0.26161 -0.25220 -0.24753 -0.23323 -0.22574 -0.04854 -0.02453 -0.01830 -0.01291 -0.00949 0.00047 0.01075 0.01734 0.02033 0.02472 0.02993 0.03237 0.03681 0.03913 0.04088 0.04429 0.04569 0.05150 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2.44186 2.44551 2.45197 2.45778 2.46856 2.48709 2.50219 2.50336 2.51182 2.52104 2.52350 2.53243 2.53362 2.53838 2.54255 2.55377 2.55691 2.56405 2.57414 2.59151 2.59810 2.60111 2.61007 2.62496 2.63216 2.64330 2.65415 2.66266 2.66588 2.67080 2.68936 2.70453 2.71558 2.71997 2.72621 2.72936 2.73394 2.74657 2.76063 2.76432 2.76726 2.77205 2.78212 2.78321 2.79555 2.80987 2.81622 2.81901 2.82812 2.83256 2.84156 2.84956 2.86226 2.87826 2.88003 2.88135 2.90292 2.90978 2.92178 2.92920 2.95287 2.96792 2.97426 3.02439 3.03776 3.04286 3.05282 3.07249 3.07484 3.08023 3.08958 3.11338 3.12006 3.14345 3.15526 3.16228 3.20433 3.21803 3.23083 3.23596 3.25742 3.27872 3.28821 3.33617 3.35470 3.40717 3.41270 3.43655 3.45573 3.46577 3.51714 3.53726 3.56743 3.58040 3.60952 3.64220 3.70488 3.71883 3.77805 3.78070 3.78254 3.79330 3.79403 3.79897 3.81515 3.82926 3.85335 3.86339 3.87351 3.91277 3.96978 3.99798 4.01979 4.02963 4.03520 4.04576 4.07183 4.14513 4.17476 4.17875 4.21730 4.28461 4.28797 4.42986 4.43772 4.50790 4.84407 4.85802 4.94414 5.01089 5.16801 5.23368 5.38612 5.45790 5.79475 5.85576 8.05861 17.37830 17.45739 17.58929 23.63769 23.67014 23.71202 23.82458 23.90042 23.91962 23.95350 23.96630 23.96937 23.97852 23.97909 23.98923 24.00246 24.08003 24.08969 24.10419 24.15141 24.19717 35.56032 35.70247 49.94216 49.96335 189.24682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.652177 0.200314 -0.225953 0.412341 -0.206182 0.513272 0.433892 -0.610224 -0.554558 -0.597948 -0.127949 -0.263918 -0.422961 -0.512220 0.190343 -0.238748 -0.684587 -0.274372 0.647765 -0.357491 -0.075638 0.040332 -0.247527 0.150032 0.154304 0.150863 0.152941 0.158489 0.152342 0.151207 0.150745 0.147830 0.157370 0.157236 0.161009 0.159509 0.189882 0.201720 0.178475 0.172754 0.174926 0.169877 0.171202 0.177522 0.173956 -0.00000 -1.6101 4.0026 -0.9007 4.4073 -122.8597 -152.3858 -137.0335 9.4885 1.7095 -6.1317 14.5666 -14.9594 0.3928 9.4885 1.7095 -6.1317 -50.4957 61.5618 25.2378 -47.9495 -23.9433 20.4104 -10.4664 -6.0855 -11.5352 -0.4291 -10222.7818 -2087.3388 -1309.5549 286.4328 -183.6908 -63.3189 -30.3841 6.8505 -21.6805 -2133.4428 -1938.8734 -586.7809 -46.1784 29.8351 27.3118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-12-06T00:00:00.000 0 Wavefunction pyributicarb CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.6546351 RMSD=4.447e-09 Dipole=1.168066,-1.0473537,0.7384653 Quadrupole=-4.7444135,3.0398211,1.7045924,13.1841734,0.7968424,-0.9559274 PG=C01 [X(C18H22N2O2S1)] 0 -2.472073502 1.3612402873 -0.0703203643 0 -0.1927269842 -0.0116935562 -0.3847491125 0 -0.7467963784 -5.5826776963 -0.0297733892 0 -1.7795335516 -1.1081575362 0.7302957814 0 -1.2105587082 -3.3478047738 0.3496603064 0 2.314054456 4.1976952837 0.2289455557 0 1.6810216353 3.1512906413 -0.7023025499 0 1.2081007298 4.8388495024 1.0967925455 0 3.0276099569 5.3163555872 -0.5485677942 0 3.3490517515 3.5084859629 1.1456997954 0 1.0008040429 2.0580881092 -0.1454657415 0 1.742805869 3.2325963178 -2.0994182122 0 0.4096609658 1.1127883251 -0.9662445433 0 1.1494807776 2.2626801675 -2.9108145383 0 0.4714703608 1.1848825606 -2.3500798323 0 -1.4529339915 0.0459155383 0.1102763704 0 -0.8401426043 -2.1840014944 0.8930797604 0 -3.1555188033 -1.3376673409 1.1935435112 0 0.3309791324 -2.0067850907 1.6126202888 0 1.1741051225 -3.1133903632 1.7533362883 0 -0.4032897137 -4.3887273791 0.5034570165 0 0.815429841 -4.3280058733 1.196432445 0 -1.9877675465 -5.6689220668 -0.7557868183 0 1.6414893955 5.5909261701 1.7638461665 0 0.4574476084 5.330573485 0.4707893811 0 0.6961903228 4.0979835655 1.716139144 0 2.3376873304 5.8677925053 -1.1938157862 0 3.4616603616 6.0301807837 0.1573092283 0 3.8411262633 4.9267567632 -1.1674625676 0 4.1420178154 3.0390918392 0.5553976921 0 3.8109297545 4.244356299 1.8116027655 0 2.8902270962 2.7371560499 1.7693831907 0 0.914096629 1.9349143366 0.9268983364 0 2.2580508318 4.0549724215 -2.5770126193 0 1.2165155085 2.351503384 -3.9895662634 0 -0.0010940574 0.421745809 -2.9562610581 0 -3.854833855 -1.3078653737 0.3562653903 0 -3.4358315516 -0.5749107147 1.9212426543 0 -3.1972347804 -2.3175770634 1.6631194083 0 0.5758043328 -1.0449945973 2.0413264633 0 2.1022488784 -3.0206415788 2.3054557609 0 1.4329027776 -5.2125661445 1.2834739352 0 -2.8351373115 -5.4320681728 -0.1086169314 0 -2.0494655022 -6.7034502674 -1.0904931161 0 -1.9835258143 -4.9950910267 -1.6153555387 Gaussian 16 6-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4721,1.3612,-.0703;-.1927,-.0117,-.3847;-.7468,-5.5827,-.0298;-1.7795,-1.1082,.7303;-1.2106,-3.3478,.3497;2.3141,4.1977,.2289;1.681,3.1513,-.7023;1.2081,4.8388,1.0968;3.0276,5.3164,-.5486;3.3491,3.5085,1.1457;1.0008,2.0581,-.1455;1.7428,3.2326,-2.0994;.4097,1.1128,-.9662;1.1495,2.2627,-2.9108;.4715,1.1849,-2.3501;-1.4529,.0459,.1103;-.8401,-2.184,.8931;-3.1555,-1.3377,1.1935;.331,-2.0068,1.6126;1.1741,-3.1134,1.7533;-.4033,-4.3887,.5035;.8154,-4.328,1.1964;-1.9878,-5.6689,-.7558;1.6415,5.5909,1.7638;.4574,5.3306,.4708;.6962,4.098,1.7161;2.3377,5.8678,-1.1938;3.4617,6.0302,.1573;3.8411,4.9268,-1.1675;4.142,3.0391,.5554;3.8109,4.2444,1.8116;2.8902,2.7372,1.7694;.9141,1.9349,.9269;2.2581,4.055,-2.577;1.2165,2.3515,-3.9896;-.0011,.4217,-2.9563;-3.8548,-1.3079,.3563;-3.4358,-.5749,1.9212;-3.1972,-2.3176,1.6631;.5758,-1.045,2.0413;2.1022,-3.0206,2.3055;1.4329,-5.2126,1.2835;-2.8351,-5.4321,-.1086;-2.0495,-6.7035,-1.0905;-1.9835,-4.9951,-1.6154; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/octanol/CON #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 pyributicarb CONF49 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 646 A 646 1018 669 88 88 2035.9972592442 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470977244 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.679409 0.000000 7.155154 5.609712 0.000000 2.686731 2.227894 4.654630 0.000000 4.893149 3.564404 2.313807 2.341930 0.000000 5.571540 4.937563 10.251412 6.720185 8.328988 0.000000 4.566386 3.690019 9.090038 5.671920 7.190696 1.537178 0.000000 5.196114 5.261659 10.662973 6.665371 8.569097 1.545112 2.511623 0.000000 6.791036 6.227802 11.545745 8.125176 9.686927 1.537885 2.554298 2.499167 0.000000 6.322568 5.222847 10.040267 6.912911 8.272391 1.544884 2.514960 2.521097 2.498452 0.000000 3.542897 2.401202 7.838928 4.303760 5.861651 2.538253 1.402803 3.052673 3.858334 3.047135 0.000000 5.038295 4.148710 9.390985 6.265485 7.617219 2.584380 1.400843 3.616866 2.897915 3.631382 2.397492 0.000000 3.028003 1.401951 6.858836 3.550130 4.924795 3.817309 2.416923 4.333262 4.969717 4.340472 1.384456 2.748626 0.000000 4.690059 3.654491 8.570059 5.761888 6.904928 3.867636 2.439199 4.764557 4.293310 4.779692 2.776890 1.396831 2.377170 0.000000 3.727312 2.394886 7.257263 4.451266 5.537425 4.373046 2.836361 5.076911 5.181541 5.089212 2.429610 2.423274 1.387090 1.391319 0.000000 1.673720 1.355172 5.674443 1.350176 3.410775 5.607277 4.486125 5.570147 6.948877 6.010038 3.183563 5.024981 2.401328 4.562192 3.324745 0.000000 4.019960 2.602098 3.522978 1.437496 1.336769 7.149552 6.112844 7.318281 8.561146 7.072311 4.739513 6.705684 3.985965 6.180711 4.856727 2.441480 0.000000 3.057540 3.609342 5.031755 1.469901 2.921585 7.841360 6.865646 7.563061 9.248895 8.111531 5.531647 7.464884 4.835279 6.952789 5.663530 2.446746 2.483451 0.000000 4.693931 2.871262 4.079959 2.457701 2.402028 6.659033 5.812678 6.920848 8.097589 6.304363 4.479143 6.574466 4.048268 6.273734 5.090135 3.106922 1.385883 3.574774 0.000000 6.053318 4.007513 3.600934 3.713698 2.777027 7.554815 6.747841 7.979369 8.932797 6.996346 5.511776 7.445716 5.083412 7.117376 5.983884 4.425177 2.379285 4.712982 1.398298 0.000000 6.137688 4.471205 1.351980 3.564778 1.326219 9.010326 7.915180 9.385990 10.347293 8.766899 6.629782 8.334582 5.752181 7.636070 6.322421 4.574101 2.281110 4.166528 2.728194 2.382616 0.000000 6.691776 4.706067 2.349113 4.161555 2.404672 8.710309 7.764942 9.175803 10.047511 8.236044 6.528189 8.299721 5.868906 7.772915 6.564145 5.045433 2.725747 4.970972 2.407482 1.383503 1.403275 0.000000 7.080085 5.946770 1.440327 4.801289 2.685824 10.808585 9.552959 11.138173 12.077801 10.785273 8.307270 9.744719 7.196079 8.797544 7.454144 5.804781 4.022496 4.891145 4.939351 4.777434 2.394820 3.669759 0.000000 6.178658 6.274564 11.565916 7.592717 9.488678 2.179302 3.469189 1.094717 2.709977 2.763047 4.066558 4.527339 5.387440 5.759492 6.140566 6.561775 8.207693 8.446416 7.711389 8.716862 10.264657 9.969431 12.095629 0.000000 4.962912 5.449265 10.990897 6.821194 8.838052 2.188353 2.760897 1.094145 2.764964 3.483803 3.374043 3.558036 4.456126 4.618022 5.014405 5.630909 7.637467 7.618486 7.426749 8.570826 9.757394 9.692413 11.334570 1.772494 0.000000 4.551823 4.700357 9.942114 5.848504 7.806582 2.199812 2.777585 1.092943 3.471145 2.776794 2.778405 4.050034 4.023515 4.998251 5.007074 4.859710 6.519285 6.682445 6.116559 7.227289 8.643131 8.442844 10.426241 1.767695 1.768381 0.000000 6.686184 6.451817 11.915633 8.325719 9.994979 2.194090 2.837636 2.753466 1.093810 3.473114 4.171348 2.849256 5.136063 4.166144 5.171978 7.068502 8.904219 9.369816 8.597205 9.523722 10.751274 10.582290 12.328715 3.051084 2.568037 3.780817 0.000000 7.553808 7.081851 12.353323 8.874362 10.479181 2.163362 3.492508 2.716695 1.093713 2.710819 4.682415 3.984189 5.895576 5.380857 6.221346 7.743829 9.301594 9.957210 8.747109 9.559556 11.118062 10.741245 12.938277 2.467170 3.100486 3.716337 1.765000 0.000000 7.333016 6.424399 11.523523 8.462476 9.812724 2.193954 2.834556 3.473817 1.093904 2.757599 4.164273 2.853361 5.134374 4.169117 5.172503 7.313159 8.759166 9.683512 8.253726 8.960359 10.372333 10.019654 12.100161 3.724526 3.781034 4.346567 1.773858 1.765378 0.000000 6.852220 5.383417 9.928637 7.231531 8.335757 2.188694 2.766026 3.484265 2.765244 1.094341 3.364640 3.583533 4.467273 4.644644 5.035157 6.360874 7.226109 8.533305 6.411132 6.935171 8.708330 8.108714 10.729538 3.771584 4.339828 3.787123 3.783768 3.093214 2.573337 0.000000 7.164504 6.242370 10.987908 7.814852 9.219194 2.178903 3.471458 2.763891 2.707984 1.094652 4.062843 4.538379 5.393680 5.771618 6.150770 6.944759 7.987487 8.948318 7.157263 7.816180 9.695413 9.101475 11.768155 2.553821 3.771404 3.119638 3.720017 2.459237 3.056372 1.772098 0.000000 5.833688 4.658440 9.256594 6.137818 7.473875 2.199568 2.782610 2.774715 3.470453 1.092909 2.774473 4.065669 4.034283 5.015932 5.022939 5.372007 6.237095 7.313468 5.392523 6.097067 7.951606 7.385768 10.041587 3.115025 3.785575 2.582341 4.345887 3.710705 3.784656 1.769719 1.766672 0.000000 3.576268 2.595142 7.758091 4.068732 5.723153 2.750854 2.173026 2.923721 4.251833 2.907406 1.082892 3.395487 2.124697 3.858870 3.390730 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7.644955 5.870673 6.967895 5.304304 6.979861 6.506326 4.470497 1.788232 0.000000 6.559631 5.436507 2.094953 4.544441 2.678118 10.313969 8.979204 10.688714 11.514141 10.410122 7.798342 9.045148 6.592031 8.010567 6.690209 5.354538 3.937232 4.758175 4.970587 4.985932 2.711861 4.023097 1.092211 11.688606 10.813404 10.048072 11.698411 12.423728 11.513915 10.333564 11.431848 9.746670 7.929959 10.040887 8.357607 5.922008 4.580908 5.844203 4.403472 5.960265 5.997063 4.485810 1.785064 1.788385 0.000000 C18H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3115,-2.7754,-.5469;-.1332,-.2938,.3603;-5.5487,1.0934,.8266;-1.8194,-1.1603,-.81;-3.6676,.0157,.018;4.6109,.7679,-.5029;3.5021,.3299,.4675;4.7355,-.2765,-1.6348;5.9778,.8944,.1905;4.2471,2.1407,-1.1109;2.1917,.179,-.0098;3.7324,.0642,1.8235;1.1812,-.23,.8436;2.6974,-.3368,2.6714;1.4017,-.4899,2.1882;-.5709,-1.3683,-.3399;-2.5052,.0912,-.6378;-2.5621,-2.2543,-1.452;-1.9958,1.2642,-1.1718;-2.7421,2.4325,-.9892;-4.3667,1.1322,.1714;-3.9464,2.3815,-.31;-5.9974,-.175,1.3406;5.525,.0179,-2.3336;4.9881,-1.2613,-1.2303;3.8064,-.3744,-2.2021;6.3093,-.058,.614;6.7283,1.2102,-.5398;5.9607,1.6399,.9908;4.1457,2.8995,-.3288;5.0317,2.4664,-1.8012;3.308,2.1026,-1.6686;1.9445,.3666,-1.0473;4.725,.1686,2.2402;2.9062,-.5326,3.7174;.5822,-.8039,2.8231;-2.7013,-3.0854,-.7586;-2.02,-2.6078,-2.3301;-3.5337,-1.8727,-1.7567;-1.0548,1.2659,-1.7042;-2.3811,3.3739,-1.387;-4.5605,3.2579,-.1486;-6.1372,-.8958,.5319;-6.9505,.0357,1.8237;-5.287,-.5736,2.0681; 0.4506658 0.1143727 0.1079183 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= 646 RedAO= T EigKep= 1.32D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 6.85D-07 NBFU= 644 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= 657 657 657 657 657 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.65463505877 -1357.65463506 1 1.352848195040e+03 -7.252236020588e+03 2.505784103664e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 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 3.8608 321.14 0.0068 0.000 87 89 -0.16399 88 89 0.61504 88 90 -0.21733 88 93 -0.18069 -1357.51275474 2 Singlet-A 4.3666 283.93 0.3901 0.000 87 89 0.66567 88 89 0.19477 3 Singlet-A 4.6964 264.00 0.0007 0.000 87 89 -0.13169 88 89 0.26112 88 90 0.57426 88 93 0.25316 4 Singlet-A 4.7903 258.82 0.0073 0.000 86 89 0.67700 87 93 0.10521 5 Singlet-A 4.9187 252.07 0.0019 0.000 87 91 -0.12637 88 91 0.64765 88 93 -0.14440 6 Singlet-A 4.9619 249.87 0.0083 0.000 85 89 0.65818 87 90 0.12358 7 Singlet-A 5.0433 245.84 0.0031 0.000 87 90 0.17931 88 92 0.64010 8 Singlet-A 5.0689 244.60 0.0631 0.000 85 89 -0.15364 87 90 0.58328 88 90 0.17778 88 92 -0.13736 88 93 -0.17072 9 Singlet-A 5.1414 241.15 0.0063 0.000 84 89 0.61162 86 90 0.14725 87 90 0.15733 87 93 0.12818 10 Singlet-A 5.1834 239.19 0.0031 0.000 87 90 0.20046 88 90 -0.25213 88 91 0.19567 88 92 -0.14099 88 93 0.56129 PT43058.300S Tue Dec 6 22:34:41 2022 -88.80429 -19.18583 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2.50336 2.51182 2.52104 2.52350 2.53243 2.53362 2.53838 2.54255 2.55377 2.55691 2.56405 2.57414 2.59151 2.59810 2.60111 2.61007 2.62496 2.63216 2.64330 2.65415 2.66266 2.66588 2.67080 2.68936 2.70453 2.71558 2.71997 2.72621 2.72936 2.73394 2.74657 2.76063 2.76432 2.76726 2.77205 2.78212 2.78321 2.79555 2.80987 2.81622 2.81901 2.82812 2.83256 2.84156 2.84956 2.86226 2.87826 2.88003 2.88135 2.90292 2.90978 2.92178 2.92920 2.95287 2.96792 2.97426 3.02439 3.03776 3.04286 3.05282 3.07249 3.07484 3.08023 3.08958 3.11338 3.12006 3.14345 3.15526 3.16228 3.20433 3.21803 3.23083 3.23596 3.25742 3.27872 3.28821 3.33617 3.35470 3.40717 3.41270 3.43655 3.45573 3.46577 3.51714 3.53726 3.56743 3.58040 3.60952 3.64220 3.70488 3.71883 3.77805 3.78070 3.78254 3.79330 3.79403 3.79897 3.81515 3.82926 3.85335 3.86339 3.87351 3.91277 3.96978 3.99798 4.01979 4.02963 4.03520 4.04576 4.07183 4.14513 4.17476 4.17875 4.21730 4.28461 4.28797 4.42986 4.43772 4.50790 4.84407 4.85802 4.94414 5.01089 5.16801 5.23368 5.38612 5.45790 5.79475 5.85576 8.05861 17.37830 17.45739 17.58929 23.63769 23.67014 23.71202 23.82458 23.90042 23.91962 23.95350 23.96630 23.96937 23.97852 23.97909 23.98923 24.00246 24.08003 24.08969 24.10419 24.15141 24.19717 35.56032 35.70247 49.94216 49.96335 189.24682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.652177 0.200314 -0.225953 0.412341 -0.206182 0.513272 0.433892 -0.610224 -0.554558 -0.597948 -0.127949 -0.263918 -0.422961 -0.512220 0.190343 -0.238748 -0.684587 -0.274372 0.647765 -0.357491 -0.075638 0.040332 -0.247527 0.150032 0.154304 0.150863 0.152941 0.158489 0.152342 0.151207 0.150745 0.147830 0.157370 0.157236 0.161009 0.159509 0.189882 0.201720 0.178475 0.172754 0.174926 0.169877 0.171202 0.177522 0.173956 -0.00000 -1.6101 4.0026 -0.9007 4.4073 -122.8597 -152.3858 -137.0335 9.4885 1.7095 -6.1317 14.5666 -14.9594 0.3928 9.4885 1.7095 -6.1317 -50.4957 61.5618 25.2378 -47.9495 -23.9433 20.4104 -10.4664 -6.0855 -11.5352 -0.4291 -10222.7818 -2087.3388 -1309.5549 286.4328 -183.6908 -63.3189 -30.3841 6.8505 -21.6805 -2133.4428 -1938.8734 -586.7809 -46.1784 29.8351 27.3118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-12-06T00:00:00.000 0 Electronic spectrum pyributicarb CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.6546351 RMSD=4.365e-09 PG=C01 [X(C18H22N2O2S1)] 0 -2.472073502 1.3612402873 -0.0703203643 0 -0.1927269842 -0.0116935562 -0.3847491125 0 -0.7467963784 -5.5826776963 -0.0297733892 0 -1.7795335516 -1.1081575362 0.7302957814 0 -1.2105587082 -3.3478047738 0.3496603064 0 2.314054456 4.1976952837 0.2289455557 0 1.6810216353 3.1512906413 -0.7023025499 0 1.2081007298 4.8388495024 1.0967925455 0 3.0276099569 5.3163555872 -0.5485677942 0 3.3490517515 3.5084859629 1.1456997954 0 1.0008040429 2.0580881092 -0.1454657415 0 1.742805869 3.2325963178 -2.0994182122 0 0.4096609658 1.1127883251 -0.9662445433 0 1.1494807776 2.2626801675 -2.9108145383 0 0.4714703608 1.1848825606 -2.3500798323 0 -1.4529339915 0.0459155383 0.1102763704 0 -0.8401426043 -2.1840014944 0.8930797604 0 -3.1555188033 -1.3376673409 1.1935435112 0 0.3309791324 -2.0067850907 1.6126202888 0 1.1741051225 -3.1133903632 1.7533362883 0 -0.4032897137 -4.3887273791 0.5034570165 0 0.815429841 -4.3280058733 1.196432445 0 -1.9877675465 -5.6689220668 -0.7557868183 0 1.6414893955 5.5909261701 1.7638461665 0 0.4574476084 5.330573485 0.4707893811 0 0.6961903228 4.0979835655 1.716139144 0 2.3376873304 5.8677925053 -1.1938157862 0 3.4616603616 6.0301807837 0.1573092283 0 3.8411262633 4.9267567632 -1.1674625676 0 4.1420178154 3.0390918392 0.5553976921 0 3.8109297545 4.244356299 1.8116027655 0 2.8902270962 2.7371560499 1.7693831907 0 0.914096629 1.9349143366 0.9268983364 0 2.2580508318 4.0549724215 -2.5770126193 0 1.2165155085 2.351503384 -3.9895662634 0 -0.0010940574 0.421745809 -2.9562610581 0 -3.854833855 -1.3078653737 0.3562653903 0 -3.4358315516 -0.5749107147 1.9212426543 0 -3.1972347804 -2.3175770634 1.6631194083 0 0.5758043328 -1.0449945973 2.0413264633 0 2.1022488784 -3.0206415788 2.3054557609 0 1.4329027776 -5.2125661445 1.2834739352 0 -2.8351373115 -5.4320681728 -0.1086169314 0 -2.0494655022 -6.7034502674 -1.0904931161 0 -1.9835258143 -4.9950910267 -1.6153555387 Gaussian 16 6-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4721,1.3612,-.0703;-.1927,-.0117,-.3847;-.7468,-5.5827,-.0298;-1.7795,-1.1082,.7303;-1.2106,-3.3478,.3497;2.3141,4.1977,.2289;1.681,3.1513,-.7023;1.2081,4.8388,1.0968;3.0276,5.3164,-.5486;3.3491,3.5085,1.1457;1.0008,2.0581,-.1455;1.7428,3.2326,-2.0994;.4097,1.1128,-.9662;1.1495,2.2627,-2.9108;.4715,1.1849,-2.3501;-1.4529,.0459,.1103;-.8401,-2.184,.8931;-3.1555,-1.3377,1.1935;.331,-2.0068,1.6126;1.1741,-3.1134,1.7533;-.4033,-4.3887,.5035;.8154,-4.328,1.1964;-1.9878,-5.6689,-.7558;1.6415,5.5909,1.7638;.4574,5.3306,.4708;.6962,4.098,1.7161;2.3377,5.8678,-1.1938;3.4617,6.0302,.1573;3.8411,4.9268,-1.1675;4.142,3.0391,.5554;3.8109,4.2444,1.8116;2.8902,2.7372,1.7694;.9141,1.9349,.9269;2.2581,4.055,-2.577;1.2165,2.3515,-3.9896;-.0011,.4217,-2.9563;-3.8548,-1.3079,.3563;-3.4358,-.5749,1.9212;-3.1972,-2.3176,1.6631;.5758,-1.045,2.0413;2.1022,-3.0206,2.3055;1.4329,-5.2126,1.2835;-2.8351,-5.4321,-.1086;-2.0495,-6.7035,-1.0905;-1.9835,-4.9951,-1.6154; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/octanol/CON #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 pyributicarb CONF49 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1103 A 1103 1590 1241 88 88 2035.9972592442 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470977244 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.679409 0.000000 7.155154 5.609712 0.000000 2.686731 2.227894 4.654630 0.000000 4.893149 3.564404 2.313807 2.341930 0.000000 5.571540 4.937563 10.251412 6.720185 8.328988 0.000000 4.566386 3.690019 9.090038 5.671920 7.190696 1.537178 0.000000 5.196114 5.261659 10.662973 6.665371 8.569097 1.545112 2.511623 0.000000 6.791036 6.227802 11.545745 8.125176 9.686927 1.537885 2.554298 2.499167 0.000000 6.322568 5.222847 10.040267 6.912911 8.272391 1.544884 2.514960 2.521097 2.498452 0.000000 3.542897 2.401202 7.838928 4.303760 5.861651 2.538253 1.402803 3.052673 3.858334 3.047135 0.000000 5.038295 4.148710 9.390985 6.265485 7.617219 2.584380 1.400843 3.616866 2.897915 3.631382 2.397492 0.000000 3.028003 1.401951 6.858836 3.550130 4.924795 3.817309 2.416923 4.333262 4.969717 4.340472 1.384456 2.748626 0.000000 4.690059 3.654491 8.570059 5.761888 6.904928 3.867636 2.439199 4.764557 4.293310 4.779692 2.776890 1.396831 2.377170 0.000000 3.727312 2.394886 7.257263 4.451266 5.537425 4.373046 2.836361 5.076911 5.181541 5.089212 2.429610 2.423274 1.387090 1.391319 0.000000 1.673720 1.355172 5.674443 1.350176 3.410775 5.607277 4.486125 5.570147 6.948877 6.010038 3.183563 5.024981 2.401328 4.562192 3.324745 0.000000 4.019960 2.602098 3.522978 1.437496 1.336769 7.149552 6.112844 7.318281 8.561146 7.072311 4.739513 6.705684 3.985965 6.180711 4.856727 2.441480 0.000000 3.057540 3.609342 5.031755 1.469901 2.921585 7.841360 6.865646 7.563061 9.248895 8.111531 5.531647 7.464884 4.835279 6.952789 5.663530 2.446746 2.483451 0.000000 4.693931 2.871262 4.079959 2.457701 2.402028 6.659033 5.812678 6.920848 8.097589 6.304363 4.479143 6.574466 4.048268 6.273734 5.090135 3.106922 1.385883 3.574774 0.000000 6.053318 4.007513 3.600934 3.713698 2.777027 7.554815 6.747841 7.979369 8.932797 6.996346 5.511776 7.445716 5.083412 7.117376 5.983884 4.425177 2.379285 4.712982 1.398298 0.000000 6.137688 4.471205 1.351980 3.564778 1.326219 9.010326 7.915180 9.385990 10.347293 8.766899 6.629782 8.334582 5.752181 7.636070 6.322421 4.574101 2.281110 4.166528 2.728194 2.382616 0.000000 6.691776 4.706067 2.349113 4.161555 2.404672 8.710309 7.764942 9.175803 10.047511 8.236044 6.528189 8.299721 5.868906 7.772915 6.564145 5.045433 2.725747 4.970972 2.407482 1.383503 1.403275 0.000000 7.080085 5.946770 1.440327 4.801289 2.685824 10.808585 9.552959 11.138173 12.077801 10.785273 8.307270 9.744719 7.196079 8.797544 7.454144 5.804781 4.022496 4.891145 4.939351 4.777434 2.394820 3.669759 0.000000 6.178658 6.274564 11.565916 7.592717 9.488678 2.179302 3.469189 1.094717 2.709977 2.763047 4.066558 4.527339 5.387440 5.759492 6.140566 6.561775 8.207693 8.446416 7.711389 8.716862 10.264657 9.969431 12.095629 0.000000 4.962912 5.449265 10.990897 6.821194 8.838052 2.188353 2.760897 1.094145 2.764964 3.483803 3.374043 3.558036 4.456126 4.618022 5.014405 5.630909 7.637467 7.618486 7.426749 8.570826 9.757394 9.692413 11.334570 1.772494 0.000000 4.551823 4.700357 9.942114 5.848504 7.806582 2.199812 2.777585 1.092943 3.471145 2.776794 2.778405 4.050034 4.023515 4.998251 5.007074 4.859710 6.519285 6.682445 6.116559 7.227289 8.643131 8.442844 10.426241 1.767695 1.768381 0.000000 6.686184 6.451817 11.915633 8.325719 9.994979 2.194090 2.837636 2.753466 1.093810 3.473114 4.171348 2.849256 5.136063 4.166144 5.171978 7.068502 8.904219 9.369816 8.597205 9.523722 10.751274 10.582290 12.328715 3.051084 2.568037 3.780817 0.000000 7.553808 7.081851 12.353323 8.874362 10.479181 2.163362 3.492508 2.716695 1.093713 2.710819 4.682415 3.984189 5.895576 5.380857 6.221346 7.743829 9.301594 9.957210 8.747109 9.559556 11.118062 10.741245 12.938277 2.467170 3.100486 3.716337 1.765000 0.000000 7.333016 6.424399 11.523523 8.462476 9.812724 2.193954 2.834556 3.473817 1.093904 2.757599 4.164273 2.853361 5.134374 4.169117 5.172503 7.313159 8.759166 9.683512 8.253726 8.960359 10.372333 10.019654 12.100161 3.724526 3.781034 4.346567 1.773858 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3115,-2.7754,-.5469;-.1332,-.2938,.3603;-5.5487,1.0934,.8266;-1.8194,-1.1603,-.81;-3.6676,.0157,.018;4.6109,.7679,-.5029;3.5021,.3299,.4675;4.7355,-.2765,-1.6348;5.9778,.8944,.1905;4.2471,2.1407,-1.1109;2.1917,.179,-.0098;3.7324,.0642,1.8235;1.1812,-.23,.8436;2.6974,-.3368,2.6714;1.4017,-.4899,2.1882;-.5709,-1.3683,-.3399;-2.5052,.0912,-.6378;-2.5621,-2.2543,-1.452;-1.9958,1.2642,-1.1718;-2.7421,2.4325,-.9892;-4.3667,1.1322,.1714;-3.9464,2.3815,-.31;-5.9974,-.175,1.3406;5.525,.0179,-2.3336;4.9881,-1.2613,-1.2303;3.8064,-.3744,-2.2021;6.3093,-.058,.614;6.7283,1.2102,-.5398;5.9607,1.6399,.9908;4.1457,2.8995,-.3288;5.0317,2.4664,-1.8012;3.308,2.1026,-1.6686;1.9445,.3666,-1.0473;4.725,.1686,2.2402;2.9062,-.5326,3.7174;.5822,-.8039,2.8231;-2.7013,-3.0854,-.7586;-2.02,-2.6078,-2.3301;-3.5337,-1.8727,-1.7567;-1.0548,1.2659,-1.7042;-2.3811,3.3739,-1.387;-4.5605,3.2579,-.1486;-6.1372,-.8958,.5319;-6.9505,.0357,1.8237;-5.287,-.5736,2.0681; 0.4506658 0.1143727 0.1079183 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= 1103 RedAO= T EigKep= 1.13D-06 NBF= 1103 NBsUse= 1099 1.00D-06 EigRej= 9.87D-07 NBFU= 1099 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= 1203 1203 1203 1203 1203 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.66077271393 -1357.72648281562 -0.065710101685 -1357.72624702933 0.000235786295 -1357.72686747636 -0.000620447031 -1357.72688634603 -0.000018869676 -1357.72689071668 -0.000004370643 -1357.72689120607 -0.000000489390 -1357.72689123036 -0.000000024297 -1357.72689123336 -0.000000002999 -1357.72689123373 -0.000000000372 -1357.72689123371 0.000000000019 -1357.72689123395 -0.000000000238 -1357.72689123 12 1.352548337142e+03 -7.252316824699e+03 2.506092509496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771762113 LenY= 3770220791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.87439 0.88119 0.88394 0.88751 0.89023 0.89236 0.90339 0.91270 0.91838 0.92490 0.92809 0.93028 0.93574 0.94086 0.94678 0.95885 0.96575 0.96895 0.97496 0.97899 0.98115 0.98648 0.99125 0.99395 1.00263 1.00877 1.01337 1.01694 1.01806 1.02016 1.02818 1.03478 1.03896 1.04830 1.05412 1.06191 1.06310 1.06519 1.07147 1.07841 1.07960 1.08900 1.09248 1.09939 1.10497 1.10759 1.11016 1.11351 1.12047 1.12602 1.13309 1.13595 1.14132 1.14788 1.15075 1.15575 1.16112 1.16439 1.16629 1.17478 1.18030 1.18472 1.18677 1.19204 1.19385 1.19684 1.20385 1.20473 1.20939 1.21298 1.21460 1.21795 1.22096 1.23016 1.23311 1.23830 1.24176 1.24549 1.24868 1.24940 1.25603 1.25933 1.26341 1.26807 1.27342 1.28015 1.28055 1.28338 1.28667 1.29191 1.29711 1.30034 1.30286 1.30955 1.31745 1.31866 1.32622 1.32791 1.33219 1.34348 1.34481 1.34948 1.35195 1.35809 1.36142 1.36550 1.37105 1.37207 1.37845 1.38512 1.38869 1.39325 1.40038 1.40759 1.41314 1.41542 1.42022 1.43030 1.43237 1.43489 1.44039 1.44523 1.44979 1.45420 1.45656 1.46060 1.46274 1.47261 1.47799 1.48345 1.48729 1.49851 1.50379 1.50926 1.51121 1.52024 1.52307 1.52921 1.53058 1.53562 1.53773 1.54083 1.54666 1.55640 1.56062 1.56467 1.56589 1.57520 1.58175 1.59002 1.59123 1.59675 1.60208 1.60616 1.61284 1.62316 1.62514 1.63170 1.63897 1.65040 1.65713 1.66044 1.66915 1.68631 1.68882 1.69468 1.71603 1.72083 1.72898 1.74257 1.75620 1.76218 1.76603 1.77333 1.78415 1.78906 1.79429 1.80349 1.81312 1.81941 1.82907 1.83160 1.83997 1.84701 1.84867 1.86459 1.87100 1.88084 1.88638 1.89305 1.90905 1.91038 1.91504 1.92436 1.92481 1.93868 1.94350 1.95221 1.95821 1.96295 1.96985 1.97349 1.97954 1.98470 1.99709 1.99979 2.00902 2.01350 2.02067 2.02456 2.03346 2.03705 2.04229 2.05181 2.05401 2.06533 2.07606 2.08262 2.09009 2.09543 2.10754 2.11090 2.11601 2.12006 2.12270 2.13377 2.14170 2.15193 2.16254 2.16488 2.17407 2.18515 2.19052 2.20790 2.21552 2.21962 2.22359 2.23645 2.23802 2.24741 2.25615 2.27246 2.28867 2.30211 2.31511 2.32212 2.32325 2.34920 2.35803 2.36774 2.38333 2.39559 2.40859 2.41382 2.42029 2.43392 2.43753 2.47896 2.48548 2.49786 2.49904 2.51019 2.51270 2.52381 2.53232 2.53833 2.54422 2.55166 2.56450 2.58975 2.59591 2.61052 2.62251 2.63334 2.65401 2.67227 2.68502 2.70711 2.71071 2.71824 2.73669 2.74594 2.75940 2.76973 2.77308 2.79296 2.80419 2.80728 2.81244 2.81716 2.82488 2.82678 2.84695 2.85773 2.86712 2.87199 2.87876 2.87929 2.88371 2.88817 2.89698 2.90109 2.90473 2.91067 2.91139 2.91581 2.92582 2.92884 2.93048 2.93625 2.94359 2.94495 2.95727 2.95926 2.96631 2.97144 2.97647 2.98460 2.98950 2.99630 2.99993 3.00428 3.00619 3.01688 3.03286 3.03454 3.04943 3.05483 3.06237 3.06742 3.08555 3.09046 3.09548 3.09996 3.10917 3.11119 3.11514 3.12237 3.14027 3.15076 3.15230 3.15908 3.16891 3.17714 3.18359 3.18690 3.19322 3.19878 3.21656 3.22788 3.23602 3.24743 3.26009 3.26248 3.26853 3.27260 3.27617 3.28064 3.28642 3.29015 3.29383 3.29764 3.30385 3.30729 3.30936 3.31243 3.31427 3.32561 3.33129 3.33995 3.34315 3.34762 3.35840 3.36370 3.37100 3.37948 3.38470 3.39537 3.39687 3.41272 3.41974 3.42383 3.42620 3.44196 3.45593 3.45903 3.46779 3.48006 3.48204 3.49220 3.50573 3.51569 3.51782 3.53341 3.53712 3.54080 3.54514 3.55597 3.56173 3.57970 3.58195 3.59170 3.59702 3.61598 3.62427 3.63220 3.63373 3.64908 3.66056 3.67144 3.68323 3.69409 3.70474 3.71630 3.71686 3.72623 3.73132 3.75276 3.75886 3.76584 3.77589 3.78387 3.79886 3.81333 3.81883 3.83384 3.83717 3.84143 3.86133 3.86315 3.86837 3.87570 3.88147 3.89721 3.90197 3.91932 3.93664 3.94724 3.95160 3.95972 3.96536 3.97571 3.99835 4.01827 4.02559 4.04315 4.04670 4.06857 4.07810 4.10045 4.10256 4.11980 4.14317 4.15323 4.17130 4.17612 4.19292 4.21635 4.22281 4.22537 4.23791 4.24828 4.25310 4.25711 4.26041 4.27946 4.28637 4.29279 4.29577 4.30877 4.31118 4.32472 4.32566 4.33529 4.34748 4.35093 4.35895 4.36360 4.36797 4.37056 4.37927 4.38334 4.38638 4.39350 4.40182 4.40939 4.41442 4.42195 4.42485 4.43051 4.43737 4.44426 4.44830 4.45272 4.45900 4.47031 4.47224 4.48691 4.48908 4.49933 4.50951 4.52275 4.52777 4.52860 4.54066 4.54560 4.55220 4.55729 4.57227 4.57425 4.58411 4.59839 4.60061 4.61377 4.62145 4.63212 4.63869 4.64496 4.66108 4.66178 4.66517 4.68333 4.69810 4.70171 4.73969 4.74464 4.75881 4.76168 4.77761 4.77922 4.78218 4.79935 4.80565 4.82001 4.84540 4.86214 4.87668 4.88264 4.91198 4.93850 4.95634 4.99286 5.00041 5.00904 5.01625 5.04026 5.04480 5.07571 5.08139 5.13595 5.21465 5.22232 5.23261 5.27030 5.28143 5.31185 5.33524 5.34821 5.36928 5.37734 5.41626 5.42704 5.46747 5.49028 5.50144 5.50923 5.53182 5.59009 5.59387 5.63148 5.67784 5.68648 5.69904 5.76559 5.77217 5.80286 5.81103 5.81119 5.82436 5.82656 5.84902 5.85795 5.86048 5.87918 5.89723 5.90271 5.90667 5.94156 5.95092 5.95312 5.96912 6.00921 6.02438 6.03377 6.09569 6.10765 6.14481 6.24101 6.31815 6.36841 6.39766 6.55125 6.64525 6.73292 6.83080 6.87312 6.99858 7.09180 7.10495 7.15551 7.16351 7.17189 7.18110 7.19733 7.21674 7.23790 7.26607 7.27252 7.27293 7.27525 7.29170 7.31266 7.31753 7.32256 7.32766 7.33930 7.34358 7.35687 7.36011 7.36542 7.38000 7.38256 7.38635 7.40081 7.41400 7.45141 7.46597 7.47271 7.48291 7.48447 7.49536 7.50747 7.52242 7.55300 7.56398 7.60442 7.61060 7.62109 7.62567 7.65193 7.66477 7.67869 7.69056 7.71261 7.78484 7.79038 7.80071 7.81901 7.84048 7.87744 7.88254 7.90061 7.94048 7.95023 7.95685 7.96432 7.97820 7.98213 7.98340 8.00882 8.01473 8.02301 8.04969 8.07701 8.10933 8.11715 8.13233 8.13804 8.16315 8.21742 8.26320 8.28730 8.31002 8.34523 8.37678 8.37851 8.38453 8.44899 8.50017 8.51994 8.55384 8.68495 8.69764 8.75385 8.77588 8.80955 8.93320 9.39313 10.42528 10.53957 10.58594 10.66691 10.73640 10.87833 11.17625 11.24620 11.41156 11.57610 14.42014 14.47533 14.48984 14.53183 14.54664 14.64357 15.00787 15.05721 15.09385 15.11955 17.48701 17.70167 18.03214 24.08690 24.29115 24.29939 24.31909 24.39210 24.39485 24.44312 24.52337 24.70197 24.94699 24.97693 24.99108 25.21996 25.37986 25.43256 25.43449 25.70749 25.81417 36.17094 36.37694 50.26262 50.30282 189.67323 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.683512 -0.488758 -0.688759 -0.438520 -1.119534 -0.454331 0.876915 -0.499014 -0.386359 -0.445501 -0.560416 -0.263310 0.613802 -0.198493 -0.324466 0.698140 0.517548 -0.243739 0.167558 0.058125 0.742084 -0.316130 -0.112559 0.156291 0.156224 0.166217 0.164758 0.151576 0.164584 0.152001 0.157112 0.162483 0.161516 0.151663 0.151981 0.161432 0.165423 0.167487 0.165190 0.171946 0.159623 0.158280 0.171979 0.156723 0.174740 -0.00000 -1.7099 4.0620 -0.8561 4.4895 -122.3430 -152.0654 -137.1020 8.8063 1.4428 -5.9289 14.8271 -14.8953 0.0681 8.8063 1.4428 -5.9289 -56.7867 60.9491 24.3887 -47.4014 -20.8777 20.1377 -11.4192 -5.6256 -10.8115 -0.8423 -10193.9262 -2087.3768 -1312.6335 260.7324 -185.9035 -65.1979 -30.0256 5.0716 -20.7637 -2128.5867 -1940.3492 -586.6668 -41.8083 28.3835 25.2456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-12-06T00:00:00.000 0 Single Point pyributicarb CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.7268912 RMSD=3.199e-09 Dipole=1.1786427,-1.0943857,0.7300764 Quadrupole=-4.9929719,3.5912078,1.4017641,12.8134771,0.7865843,-0.9109469 PG=C01 [X(C18H22N2O2S1)] 0 -2.472073502 1.3612402873 -0.0703203643 0 -0.1927269842 -0.0116935562 -0.3847491125 0 -0.7467963784 -5.5826776963 -0.0297733892 0 -1.7795335516 -1.1081575362 0.7302957814 0 -1.2105587082 -3.3478047738 0.3496603064 0 2.314054456 4.1976952837 0.2289455557 0 1.6810216353 3.1512906413 -0.7023025499 0 1.2081007298 4.8388495024 1.0967925455 0 3.0276099569 5.3163555872 -0.5485677942 0 3.3490517515 3.5084859629 1.1456997954 0 1.0008040429 2.0580881092 -0.1454657415 0 1.742805869 3.2325963178 -2.0994182122 0 0.4096609658 1.1127883251 -0.9662445433 0 1.1494807776 2.2626801675 -2.9108145383 0 0.4714703608 1.1848825606 -2.3500798323 0 -1.4529339915 0.0459155383 0.1102763704 0 -0.8401426043 -2.1840014944 0.8930797604 0 -3.1555188033 -1.3376673409 1.1935435112 0 0.3309791324 -2.0067850907 1.6126202888 0 1.1741051225 -3.1133903632 1.7533362883 0 -0.4032897137 -4.3887273791 0.5034570165 0 0.815429841 -4.3280058733 1.196432445 0 -1.9877675465 -5.6689220668 -0.7557868183 0 1.6414893955 5.5909261701 1.7638461665 0 0.4574476084 5.330573485 0.4707893811 0 0.6961903228 4.0979835655 1.716139144 0 2.3376873304 5.8677925053 -1.1938157862 0 3.4616603616 6.0301807837 0.1573092283 0 3.8411262633 4.9267567632 -1.1674625676 0 4.1420178154 3.0390918392 0.5553976921 0 3.8109297545 4.244356299 1.8116027655 0 2.8902270962 2.7371560499 1.7693831907 0 0.914096629 1.9349143366 0.9268983364 0 2.2580508318 4.0549724215 -2.5770126193 0 1.2165155085 2.351503384 -3.9895662634 0 -0.0010940574 0.421745809 -2.9562610581 0 -3.854833855 -1.3078653737 0.3562653903 0 -3.4358315516 -0.5749107147 1.9212426543 0 -3.1972347804 -2.3175770634 1.6631194083 0 0.5758043328 -1.0449945973 2.0413264633 0 2.1022488784 -3.0206415788 2.3054557609 0 1.4329027776 -5.2125661445 1.2834739352 0 -2.8351373115 -5.4320681728 -0.1086169314 0 -2.0494655022 -6.7034502674 -1.0904931161 0 -1.9835258143 -4.9950910267 -1.6153555387