Gaussian 16 GINC-CIBELES2-307 APULGAR Optimization ethofumesate CONF44 water EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 534 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C13H18O5S)] C1[X(C13H18O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 268.2010999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5389,-.0041,.9086;-2.5112,.96,-1.0231;-3.3279,-.1869,.8022;2.8764,.1512,-.5651;2.6954,-.8474,1.7309;4.8948,-.4146,.6215;-1.9166,-1.325,-.7737;-3.041,-.2884,-.5427;-.7192,-.4152,-.7333;-2.0593,-1.9137,-2.181;-1.8763,-2.4434,.2559;-1.159,.8867,-.9224;.6238,-.6865,-.6001;-.2907,1.9559,-1.005;1.5036,.3891,-.6634;1.0693,1.6874,-.8722;-4.4841,.5765,1.128;-4.7984,.3675,2.589;3.519,1.6446,1.5421;-3.9439,-.4904,-1.1294;-2.9645,-2.5189,-2.2541;-2.1102,-1.1383,-2.9466;-1.2067,-2.5533,-2.4107;-1.6873,-2.0811,1.2647;-2.8104,-3.0065,.2605;-1.0776,-3.1418,.0024;.9855,-1.6983,-.4668;-.6416,2.967,-1.1616;1.7871,2.4957,-.9289;-4.3137,1.6387,.9268;-5.3274,.2562,.5054;-5.6817,.9461,2.8581;-5.0055,-.6802,2.8082;-3.9784,.699,3.2264;4.0506,1.6305,2.493;4.026,2.3096,.8479;2.4938,1.9685,1.7062; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393138/Gau-28650.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393138/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofumesat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 ethofumesate CONF44 water 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6232 1.4487 1.4455 1.7664 1.4388 1.3579 1.3789 1.4233 1.3967 1.5466 1.5045 1.5321 1.5207 1.0956 1.3871 1.3766 1.0913 1.0909 1.0904 1.0884 1.0907 1.0908 1.3799 1.3911 1.0827 1.3926 1.0816 1.3848 1.0825 1.5089 1.0944 1.0961 1.0896 1.0903 1.0902 1.0895 1.0869 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.4756 103.279 103.401 119.5759 109.4623 110.2939 107.1591 115.5867 118.7728 99.7463 109.0874 114.2732 109.338 113.92 109.9876 109.7768 105.3103 106.536 110.2646 111.3698 113.3002 108.1512 131.2931 120.502 110.6019 112.0806 110.2474 107.9677 108.0066 107.7948 112.7899 111.086 109.4497 108.4633 107.5392 107.3049 112.122 125.4744 122.4014 117.3986 121.4673 121.1273 117.3531 121.9278 120.7184 119.1204 118.5942 122.2386 120.0925 119.912 119.9952 108.4565 110.6074 109.768 110.1729 110.4408 107.3985 109.5375 111.5508 111.5478 107.8567 107.6914 108.5109 107.184 109.6767 110.0381 109.7431 109.3998 110.7294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 44.0869 172.5033 -72.5 -174.0297 -54.9451 67.0974 69.3741 -171.5414 -49.4989 -64.1618 54.9227 176.9652 92.495 -26.1932 -146.7955 15.1799 -165.354 73.8555 -170.5586 -43.8859 169.3274 -69.7483 48.5849 -83.1452 99.2855 26.1116 -92.2496 142.1642 -88.406 153.2328 27.6466 148.0329 29.6717 -95.9145 -17.7514 164.9735 96.574 -80.7012 -139.925 42.7999 -67.6548 52.8849 172.9613 -175.7914 -55.2517 64.8247 58.4133 178.953 -60.9706 -62.0018 60.0154 178.3266 51.7751 173.7922 -67.8966 174.9231 -63.0597 55.2514 2.8034 -176.6816 -179.5725 0.9425 176.9892 -2.0706 -0.0054 -179.0652 179.7251 0.0236 -0.8607 179.4377 -178.4622 -0.9854 0.601 178.0778 -0.1274 -179.9164 179.578 -0.2111 178.5558 -1.6553 1.0663 -179.1449 179.9358 -60.7254 60.8047 58.7434 178.0822 -60.3877 -59.7393 59.5995 -178.8703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 553 A 534 A 842 553 1698.6104414221 37 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= 534 RedAO= T EigKep= 1.35D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.91D-07 NBFU= 532 Berny optimization. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00343 0.00497 0.00608 0.00676 0.00879 0.01551 0.01622 0.01849 0.01890 0.02203 0.02235 0.02270 0.02280 0.02294 0.02321 0.02331 0.02412 0.04364 0.04894 0.05441 0.05519 0.05559 0.05595 0.05669 0.05695 0.05759 0.05828 0.05880 0.06243 0.06269 0.06540 0.08413 0.08947 0.09542 0.09953 0.11279 0.11450 0.13655 0.14888 0.15840 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16021 0.16028 0.16069 0.16201 0.16316 0.17262 0.17675 0.19179 0.20378 0.20891 0.22101 0.22499 0.23051 0.23972 0.24529 0.24983 0.25245 0.26782 0.28675 0.29198 0.29831 0.30286 0.30717 0.31512 0.32068 0.34112 0.34236 0.34546 0.34669 0.34719 0.34734 0.34753 0.34782 0.34791 0.34841 0.34886 0.35098 0.35126 0.35188 0.35390 0.35709 0.35770 0.35812 0.37848 0.40694 0.43091 0.43824 0.46546 0.48013 0.48238 0.48364 0.49501 0.51892 0.53404 0.86613 0.97404 -2.31809623e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.12914 2.76532 2.75920 3.37270 2.77104 2.60152 2.63469 2.73241 2.67385 2.94145 2.86281 2.91499 2.89163 2.06402 2.63266 2.61584 2.06675 2.06605 2.06449 2.06029 2.06519 2.06558 2.61976 2.63678 2.04574 2.64187 2.04580 2.62698 2.04626 2.85955 2.06771 2.07211 2.06592 2.06578 2.06581 2.06087 2.05757 2.05795 1.90491 1.80248 1.80485 2.07822 1.91802 1.93206 1.86673 1.99566 2.07558 1.75017 1.89774 1.98682 1.91124 1.98463 1.92497 1.91043 1.84244 1.84524 1.93991 1.93551 1.98437 1.89798 2.28906 2.09496 1.92349 1.94103 1.91772 1.89379 1.89590 1.89096 1.95022 1.93012 1.90685 1.89665 1.89127 1.88728 1.95963 2.17897 2.14447 2.04775 2.13148 2.10395 2.04704 2.11939 2.11674 2.07616 2.06279 2.14304 2.08901 2.10898 2.08518 1.88553 1.90714 1.89631 1.93921 1.94302 1.89200 1.91431 1.93464 1.93399 1.89199 1.89029 1.89754 1.85696 1.88351 1.88840 1.94372 1.93436 1.95273 0.78934 3.01668 -1.25167 -3.09275 -1.00496 1.11108 1.15868 -3.03671 -0.92068 -1.17245 0.91534 3.03137 1.67414 -0.41521 -2.52331 0.24277 -2.91480 1.25086 -3.00391 -0.77839 3.06050 -1.11083 0.95038 -1.47693 1.71590 0.41324 -1.65655 2.42795 -1.59081 2.62258 0.42390 2.53899 0.46919 -1.72949 -0.28108 2.91419 1.71271 -1.37520 -2.40838 0.78689 -1.18706 0.91389 3.00749 -3.08358 -0.98262 1.11098 1.00291 3.10387 -1.08572 -1.05967 1.05554 3.13083 0.93037 3.04559 -1.16231 3.08501 -1.08297 0.99232 0.04025 -3.08574 3.13516 0.00917 3.08551 -0.05185 0.00264 -3.13472 -3.13440 0.01168 -0.01041 3.13568 -3.10100 -0.01312 0.03643 3.12431 0.00001 -3.13481 3.13712 0.00230 3.10018 -0.04809 0.01192 -3.13636 -3.13812 -1.04951 1.05897 1.05329 -3.14128 -1.03281 -1.05737 1.03124 3.13972 -0.00005 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00008 -0.00005 -0.00002 0.00001 0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00005 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00006 -0.00005 -0.00006 -0.00008 0.00005 0.00004 0.00006 -0.00006 -0.00001 -0.00002 -0.00003 0.00001 -0.00005 -0.00006 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00005 0.00005 0.00009 -0.00002 0.00003 0.00004 0.00005 0.00005 0.00000 0.00001 0.00001 0.00005 0.00006 0.00006 -0.00001 0.00003 0.00001 0.00001 0.00006 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00004 -0.00000 0.00001 0.00005 0.00005 0.00001 -0.00000 -0.00004 0.00003 -0.00003 -0.00001 -0.00007 -0.00002 -0.00004 0.00002 -0.00001 -0.00002 -0.00000 0.00004 0.00006 0.00002 0.00001 0.00004 0.00004 0.00002 0.00005 -0.00001 -0.00002 0.00000 -0.00018 0.00005 0.00005 0.00007 -0.00004 0.00004 0.00003 0.00003 0.00005 -0.00009 -0.00006 -0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00000 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00011 -0.00012 -0.00012 -0.00003 -0.00001 -0.00006 -0.00008 -0.00006 -0.00010 -0.00001 0.00001 -0.00004 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00019 0.00019 0.00018 0.00045 0.00044 0.00048 0.00016 0.00022 -0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00002 -0.00002 -0.00000 0.00003 0.00001 0.00004 0.00003 0.00006 -0.00002 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00005 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00003 -0.00000 0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00003 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00001 -0.00006 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00003 0.00004 0.00004 0.00020 0.00018 0.00020 0.00020 0.00018 0.00020 0.00017 0.00015 0.00016 3.12896 2.76537 2.75925 3.37277 2.77100 2.60157 2.63472 2.73244 2.67390 2.94136 2.86274 2.91499 2.89164 2.06402 2.63260 2.61585 2.06674 2.06604 2.06447 2.06028 2.06518 2.06557 2.61972 2.63675 2.04573 2.64187 2.04579 2.62695 2.04626 2.85954 2.06769 2.07209 2.06590 2.06577 2.06580 2.06085 2.05756 2.05794 1.90495 1.80249 1.80487 2.07818 1.91801 1.93205 1.86671 1.99563 2.07558 1.75018 1.89776 1.98685 1.91125 1.98461 1.92494 1.91042 1.84245 1.84527 1.93990 1.93549 1.98438 1.89800 2.28906 2.09494 1.92348 1.94103 1.91772 1.89379 1.89590 1.89096 1.95024 1.93015 1.90683 1.89665 1.89126 1.88726 1.95960 2.17895 2.14452 2.04772 2.13150 2.10396 2.04702 2.11940 2.11675 2.07615 2.06275 2.14308 2.08898 2.10899 2.08520 1.88551 1.90715 1.89629 1.93921 1.94301 1.89204 1.91431 1.93464 1.93401 1.89198 1.89029 1.89755 1.85697 1.88349 1.88839 1.94374 1.93438 1.95270 0.78923 3.01656 -1.25179 -3.09278 -1.00497 1.11102 1.15860 -3.03677 -0.92079 -1.17247 0.91535 3.03133 1.67414 -0.41520 -2.52333 0.24276 -2.91483 1.25105 -3.00372 -0.77822 3.06095 -1.11039 0.95086 -1.47677 1.71612 0.41323 -1.65655 2.42798 -1.59083 2.62257 0.42392 2.53897 0.46919 -1.72946 -0.28107 2.91423 1.71274 -1.37514 -2.40841 0.78690 -1.18704 0.91392 3.00752 -3.08358 -0.98262 1.11098 1.00296 3.10392 -1.08567 -1.05971 1.05554 3.13081 0.93036 3.04561 -1.16230 3.08496 -1.08298 0.99229 0.04024 -3.08572 3.13513 0.00917 3.08551 -0.05184 0.00267 -3.13468 -3.13438 0.01170 -0.01041 3.13566 -3.10098 -0.01317 0.03644 3.12425 -0.00000 -3.13482 3.13712 0.00230 3.10016 -0.04812 0.01196 -3.13632 -3.13792 -1.04932 1.05916 1.05349 -3.14110 -1.03262 -1.05720 1.03139 3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.001770 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.588275e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6559 1.4633 1.4601 1.7848 1.4664 1.3767 1.3942 1.4459 1.4149 1.5566 1.5149 1.5425 1.5302 1.0922 1.3931 1.3842 1.0937 1.0933 1.0925 1.0903 1.0929 1.0931 1.3863 1.3953 1.0826 1.398 1.0826 1.3901 1.0828 1.5132 1.0942 1.0965 1.0932 1.0932 1.0932 1.0906 1.0888 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.1436 103.2743 103.4106 119.0732 109.8947 110.6988 106.9555 114.3432 118.922 100.2771 108.7327 113.8367 109.5062 113.7111 110.2925 109.4597 105.5642 105.7245 111.1488 110.8967 113.6958 108.7462 131.1536 120.0323 110.2077 111.2127 109.8772 108.5061 108.6273 108.3441 111.7395 110.5878 109.2542 108.6698 108.3619 108.1333 112.2785 124.8458 122.8691 117.3272 122.1247 120.5477 117.2869 121.4323 121.2803 118.9552 118.189 122.7869 119.6916 120.8354 119.4719 108.0328 109.2712 108.6503 111.1086 111.3268 108.4038 109.6817 110.8468 110.8096 108.4032 108.3058 108.7213 106.3957 107.9173 108.1975 111.3668 110.8307 111.883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 45.2256 172.843 -71.7156 -177.2014 -57.5797 63.66 66.3874 -173.9909 -52.7512 -67.1766 52.4451 173.6848 95.9214 -23.7898 -144.5749 13.9096 -167.0056 71.6692 -172.1115 -44.5986 175.3536 -63.6459 54.4529 -84.6216 98.3139 23.6771 -94.9135 139.1112 -91.1464 150.263 24.2877 145.4735 26.8828 -99.0924 -16.1048 166.9708 98.1311 -78.7933 -137.9903 45.0853 -68.0136 52.3622 172.3166 -176.6759 -56.3001 63.6543 57.4628 177.8386 -62.207 -60.7148 60.4779 179.3835 53.3065 174.4992 -66.5953 176.7578 -62.0495 56.856 2.306 -176.7998 179.6314 0.5256 176.787 -2.9705 0.1514 -179.6061 -179.5881 0.6694 -0.5964 179.6611 -177.674 -0.7517 2.0875 179.0098 0.0008 -179.6112 179.7438 0.1318 177.6274 -2.7553 0.6827 -179.7 -179.8011 -60.1323 60.6743 60.3489 -179.9823 -59.1757 -60.5829 59.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0396715185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2010999999998 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0.6551293 0.1701288 0.1663756 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= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 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= 534 RedAO= T EigKep= 1.49D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 7.07D-07 NBFU= 532 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= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 2.17923668e+00 1.12448727e+00 1.56856031e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000812460 0.010992676 0.003799706 -0.010171864 0.013094841 -0.005514636 0.002971283 -0.004501054 0.009298388 0.007264508 -0.001571109 -0.010332752 -0.008703331 -0.010656917 0.009175982 0.016136040 -0.005912318 -0.002571006 0.000547364 -0.002838464 0.000215510 -0.005838822 -0.010340857 -0.006892634 0.000808938 -0.001808799 0.000544727 -0.001001878 -0.002815014 -0.005534828 0.000498258 -0.004805801 0.003343998 0.009200592 0.001756866 0.000700654 0.001776995 -0.005175244 -0.000543098 -0.000956726 0.005068470 -0.001107112 -0.010741865 0.001353914 -0.001904708 0.003616620 0.004907963 -0.000548757 -0.009210932 0.006442937 0.002162057 -0.001339485 0.000143875 0.003119329 0.000627876 0.009491840 0.005391846 0.000793204 0.001025124 0.001043511 -0.001736071 -0.000899322 0.000592402 -0.000134285 0.002188468 -0.000259815 0.001670565 -0.000650485 0.000294617 -0.000472814 0.002002732 0.000898559 -0.001989344 -0.000034764 -0.000213831 0.001619182 -0.000713251 -0.000990946 0.001084544 0.000457067 0.000623797 -0.001041257 0.000444760 -0.000059952 0.001276424 -0.000599353 0.000535663 0.002176768 0.000475705 -0.001272640 0.000278997 -0.001514519 -0.001313653 -0.002205359 0.001545296 0.000424658 0.000215967 -0.002290650 -0.000583103 0.002383734 0.000536429 0.000314184 0.000705799 -0.001904156 0.001075200 0.001063803 -0.001054792 -0.002713500 -0.001985890 -0.001842095 -0.001197816 0.016136040 0.004475539 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1280.79959986290 -1280.79960218555 -0.000002322650 -1280.79960219491 -0.000000009368 -1280.79960221111 -0.000000016201 -1280.79960221183 -0.000000000715 -1280.79960221203 -0.000000000198 -1280.79960221203 -0.000000000006 -1280.79960221210 -0.000000000063 -1280.79960221 8 1.276665906741e+03 -6.371521731597e+03 2.132314869672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 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) PT58678.900S 2022-11-14T21:38:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.611098 -0.117759 -0.096169 -0.173758 -0.325597 -0.251954 0.875973 -0.559267 0.806799 -0.590371 -0.646704 -0.774827 -0.010367 -0.456298 -0.648328 0.346222 -0.015993 -0.542428 -0.726201 0.206978 0.164556 0.160690 0.163755 0.170824 0.170376 0.163233 0.168494 0.169362 0.175895 0.165639 0.160235 0.162613 0.150032 0.153893 0.261282 0.261119 0.266954 -0.00000 -89.09985 -19.19530 -19.16100 -19.14988 -19.14918 -19.14197 -10.27887 -10.24564 -10.23829 -10.21570 -10.21566 -10.19984 -10.18961 -10.18938 -10.18709 -10.18526 -10.15913 -10.15664 -10.15641 -8.16120 -6.12513 -6.12336 -6.12115 -1.16954 -1.09619 -1.06934 -1.04223 -1.03544 -0.87358 -0.82872 -0.79678 -0.76732 -0.75943 -0.74572 -0.69069 -0.68132 -0.66899 -0.63766 -0.61670 -0.59365 -0.57571 -0.55572 -0.53005 -0.52160 -0.51852 -0.51015 -0.50550 -0.47744 -0.46740 -0.45634 -0.44992 -0.44705 -0.44536 -0.44090 -0.43522 -0.41910 -0.41141 -0.40272 -0.39500 -0.39049 -0.38801 -0.37979 -0.37346 -0.36201 -0.36099 -0.35611 -0.35167 -0.35044 -0.34747 -0.33876 -0.33377 -0.32823 -0.31847 -0.28877 -0.26660 -0.23532 -0.02789 -0.02373 0.00014 0.01149 0.01716 0.02126 0.02428 0.03068 0.03304 0.03916 0.04234 0.04533 0.05118 0.05252 0.05296 0.05688 0.06182 0.06572 0.07045 0.07238 0.07677 0.08012 0.08323 0.08573 0.09027 0.09375 0.09550 0.10347 0.10558 0.10705 0.11048 0.11733 0.11996 0.12413 0.12489 0.13051 0.13175 0.13395 0.14151 0.14246 0.14498 0.15162 0.15344 0.15641 0.16090 0.16238 0.17188 0.17354 0.17560 0.17991 0.18643 0.18991 0.19418 0.19728 0.19992 0.20302 0.20499 0.20785 0.21018 0.21382 0.21485 0.21786 0.21942 0.22113 0.22588 0.22955 0.23081 0.23711 0.23920 0.24320 0.24685 0.24982 0.25427 0.25460 0.25895 0.26360 0.26593 0.26685 0.27232 0.27483 0.27849 0.28278 0.28829 0.29379 0.30031 0.30401 0.30759 0.31042 0.31536 0.32325 0.32427 0.32583 0.32681 0.33432 0.33678 0.34133 0.34696 0.35030 0.35791 0.36379 0.36712 0.37194 0.37529 0.38226 0.39259 0.39403 0.40186 0.40468 0.40992 0.41716 0.42531 0.42847 0.42950 0.44643 0.45674 0.46026 0.46808 0.47452 0.49039 0.49366 0.50376 0.50509 0.51361 0.51954 0.53233 0.53715 0.54048 0.55406 0.56200 0.56668 0.57446 0.58699 0.59566 0.60187 0.60804 0.61370 0.61652 0.62546 0.63461 0.63857 0.64693 0.65287 0.65629 0.65802 0.66546 0.67379 0.67696 0.67937 0.68371 0.68520 0.69220 0.70016 0.70394 0.70726 0.71055 0.72295 0.72964 0.73698 0.73923 0.74394 0.74802 0.75688 0.76539 0.77416 0.78022 0.79350 0.80604 0.81030 0.81416 0.82995 0.84535 0.84621 0.86206 0.87207 0.88486 0.89860 0.90400 0.91008 0.91361 0.92994 0.94327 0.94858 0.96962 0.97745 0.98332 0.99961 1.00586 1.01632 1.03018 1.04292 1.05629 1.06549 1.07459 1.08471 1.08707 1.09454 1.10141 1.10914 1.12313 1.13067 1.13512 1.14848 1.15548 1.16614 1.16858 1.17656 1.19696 1.20524 1.22391 1.25005 1.26734 1.27280 1.27989 1.28956 1.29456 1.30156 1.30821 1.33228 1.34437 1.35027 1.37113 1.40702 1.41690 1.43228 1.46135 1.46414 1.46757 1.47701 1.49018 1.49338 1.51192 1.52355 1.52904 1.53835 1.54106 1.54722 1.55046 1.55917 1.56951 1.57333 1.58866 1.59204 1.60222 1.60468 1.61186 1.61690 1.62045 1.62977 1.64076 1.64354 1.65214 1.66606 1.67440 1.67995 1.68781 1.69042 1.69801 1.71017 1.71418 1.72881 1.73410 1.73641 1.74437 1.76001 1.77025 1.79025 1.79889 1.81005 1.81356 1.82647 1.83552 1.84179 1.85416 1.85960 1.87183 1.88876 1.90502 1.91207 1.93390 1.94154 1.94990 1.96126 1.96900 1.98404 1.99347 1.99965 2.00762 2.02042 2.02465 2.02962 2.04660 2.07763 2.09676 2.10179 2.12248 2.13189 2.16020 2.16686 2.17678 2.18417 2.19605 2.19927 2.20979 2.21840 2.24006 2.25474 2.26935 2.29558 2.32037 2.36148 2.38680 2.39991 2.41520 2.45991 2.46548 2.47452 2.47660 2.49161 2.50169 2.51395 2.51616 2.52603 2.54076 2.54443 2.55825 2.56251 2.56561 2.57550 2.58821 2.59469 2.60556 2.61499 2.62744 2.63998 2.65010 2.65737 2.67669 2.67786 2.68556 2.70330 2.71891 2.73595 2.74414 2.74927 2.76737 2.78040 2.78804 2.79334 2.79746 2.81219 2.82030 2.82356 2.83056 2.83696 2.86438 2.87383 2.88463 2.89330 2.90421 2.91453 2.91582 2.92659 2.93535 2.95093 2.96227 2.96810 2.97514 3.00524 3.01544 3.02650 3.05724 3.07163 3.09844 3.11912 3.13527 3.15098 3.18450 3.18712 3.20802 3.23452 3.24565 3.26297 3.27583 3.29779 3.32132 3.34227 3.34658 3.39529 3.43050 3.45977 3.51741 3.55005 3.57778 3.62087 3.64631 3.68512 3.73063 3.74652 3.79299 3.80373 3.81626 3.82130 3.82242 3.82539 3.84657 3.86347 3.95612 4.04256 4.06495 4.10101 4.14889 4.19763 4.20459 4.25017 4.30868 4.32921 4.40955 4.84625 4.99071 5.01322 5.01472 5.03144 5.08235 5.10685 5.12203 5.13142 5.15350 5.27810 5.36490 5.44307 5.57256 5.69936 5.80647 8.13621 17.28675 17.35087 17.45149 23.57959 23.77786 23.85414 23.87588 23.90518 23.92894 23.97072 23.98154 23.99181 23.99923 24.06443 24.10930 24.18911 49.83963 49.87501 49.90623 49.96408 49.97385 189.24736 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 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.587547 -0.139696 -0.108672 -0.185500 -0.330641 -0.262764 0.936013 -0.560775 0.847961 -0.605756 -0.640268 -0.822201 -0.045911 -0.459639 -0.631373 0.351700 -0.029142 -0.538779 -0.690688 0.207026 0.165985 0.159816 0.164260 0.171043 0.172048 0.165314 0.170868 0.171802 0.180667 0.170551 0.164424 0.164779 0.151568 0.154714 0.261427 0.263073 0.269222 -0.00000 2.20165280e+00 1.38506911e+00 1.41908921e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5960 3.5205 3.6070 7.5313 -123.8495 -107.0945 -126.3551 -21.7294 -14.4683 6.4689 -4.7498 12.0052 -7.2554 -21.7294 -14.4683 6.4689 198.7616 22.5988 15.4141 -15.6872 101.4078 42.6772 -3.9096 10.1956 -4.5828 -5.7856 -6935.4610 -1296.2134 -1079.4397 -312.8972 -198.0064 -47.2165 8.7892 -41.1196 38.5632 -1140.4547 -1357.6393 -390.2726 3.0454 11.0104 -16.9969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1280.7996022 2.906E-9 1.322E-5 -6.2726072,8.4763635,-2.2037563,17.7755325,3.872262,8.453459 C01 [X(C13H18O5S1)] -2.3278698 1.8327724 -0.0383811 -0.000033897 0.000010956 -0.000062210 -0.000008575 -0.000018327 0.000003022 0.000013588 -0.000018342 -0.000010405 0.000031281 -0.000005627 0.000040782 -0.000012210 -0.000012573 0.000018519 0.000019076 -0.000004518 -0.000001630 -0.000006619 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6379,-.0068,.8581;-2.5295,.9833,-.9498;-3.4162,-.2522,.8232;2.9055,.1681,-.6167;2.8279,-.8936,1.694;4.9989,-.4061,.5112;-1.9151,-1.3371,-.7588;-3.0646,-.314,-.5246;-.7163,-.4119,-.7126;-2.0571,-1.9256,-2.1775;-1.8659,-2.4603,.2792;-1.1582,.9011,-.8593;.6381,-.6801,-.6138;-.2939,1.9831,-.924;1.5116,.4067,-.6644;1.0748,1.7169,-.8228;-4.5943,.5403,1.0961;-4.911,.4166,2.5706;3.6174,1.6468,1.5292;-3.9434,-.4907,-1.1487;-2.9533,-2.5493,-2.2398;-2.1321,-1.1344,-2.9283;-1.1862,-2.5417,-2.413;-1.7086,-2.0729,1.2862;-2.7947,-3.0359,.2669;-1.0426,-3.1378,.0385;1.019,-1.6876,-.5053;-.6626,2.9939,-1.0437;1.8006,2.5197,-.8599;-4.4009,1.5815,.8206;-5.4194,.1663,.4783;-5.802,1.0044,2.8065;-5.1031,-.625,2.8411;-4.0825,.7899,3.1784;4.1373,1.597,2.4865;4.137,2.299,.829;2.5791,1.9449,1.6674; Gaussian 16 GINC-CIBELES2-307 APULGAR Optimization ethofumesate CONF44 water EM64L-G16RevC.01 105 C1[X(C13H18O5S)] 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6379,-.0068,.8581;-2.5295,.9833,-.9498;-3.4162,-.2522,.8232;2.9055,.1681,-.6167;2.8279,-.8936,1.694;4.9989,-.4061,.5112;-1.9151,-1.3371,-.7588;-3.0646,-.314,-.5246;-.7163,-.4119,-.7126;-2.0571,-1.9256,-2.1775;-1.8659,-2.4603,.2792;-1.1582,.9011,-.8593;.6381,-.6801,-.6138;-.2939,1.9831,-.924;1.5116,.4067,-.6644;1.0748,1.7169,-.8228;-4.5943,.5403,1.0961;-4.9109,.4166,2.5706;3.6174,1.6468,1.5292;-3.9434,-.4907,-1.1487;-2.9533,-2.5493,-2.2398;-2.1321,-1.1344,-2.9283;-1.1862,-2.5417,-2.413;-1.7086,-2.0729,1.2862;-2.7947,-3.0359,.2669;-1.0426,-3.1378,.0385;1.019,-1.6876,-.5053;-.6626,2.9939,-1.0437;1.8006,2.5197,-.8599;-4.4009,1.5815,.8206;-5.4194,.1663,.4783;-5.802,1.0044,2.8065;-5.1031,-.625,2.8411;-4.0825,.7899,3.1784;4.1373,1.597,2.4865;4.137,2.299,.829;2.5791,1.9449,1.6674; Optimization ethofumesate CONF44 water 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofumesate/water/CONF44/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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6559 1.4633 1.4601 1.7848 1.4664 1.3767 1.3942 1.4459 1.4149 1.5566 1.5149 1.5425 1.5302 1.0922 1.3931 1.3842 1.0937 1.0933 1.0925 1.0903 1.0929 1.0931 1.3863 1.3953 1.0826 1.398 1.0826 1.3901 1.0828 1.5132 1.0942 1.0965 1.0932 1.0932 1.0932 1.0906 1.0888 1.089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.1436 103.2743 103.4106 119.0732 109.8947 110.6988 106.9555 114.3432 118.922 100.2771 108.7327 113.8367 109.5062 113.7111 110.2925 109.4597 105.5642 105.7245 111.1488 110.8967 113.6958 108.7462 131.1536 120.0323 110.2077 111.2127 109.8772 108.5061 108.6273 108.3441 111.7395 110.5878 109.2542 108.6698 108.3619 108.1333 112.2785 124.8458 122.8691 117.3272 122.1247 120.5477 117.2869 121.4323 121.2803 118.9552 118.189 122.7869 119.6916 120.8354 119.4719 108.0328 109.2712 108.6503 111.1086 111.3268 108.4038 109.6817 110.8468 110.8096 108.4032 108.3058 108.7213 106.3957 107.9173 108.1975 111.3668 110.8307 111.883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 45.2256 172.843 -71.7156 -177.2014 -57.5797 63.66 66.3874 -173.9909 -52.7512 -67.1766 52.4451 173.6848 95.9214 -23.7898 -144.5749 13.9096 -167.0056 71.6692 -172.1115 -44.5986 175.3536 -63.6459 54.4529 -84.6216 98.3139 23.6771 -94.9135 139.1112 -91.1464 150.263 24.2877 145.4735 26.8828 -99.0924 -16.1048 166.9708 98.1311 -78.7933 -137.9903 45.0853 -68.0136 52.3622 172.3166 -176.6759 -56.3001 63.6543 57.4628 177.8386 -62.207 -60.7148 60.4779 179.3835 53.3065 174.4992 -66.5953 176.7578 -62.0495 56.856 2.306 -176.7998 179.6314 0.5256 176.787 -2.9705 0.1514 -179.6061 -179.5881 0.6694 -0.5964 179.6611 -177.674 -0.7517 2.0875 179.0098 0.0008 -179.6112 179.7438 0.1318 177.6274 -2.7553 0.6827 -179.7 -179.8011 -60.1323 60.6743 60.3489 -179.9823 -59.1757 -60.5829 59.086 179.8925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00202 0.00243 0.00301 0.00345 0.00357 0.00402 0.00766 0.00879 0.00899 0.01077 0.01529 0.01695 0.01824 0.02067 0.02299 0.02412 0.02820 0.03039 0.03955 0.04086 0.04140 0.04269 0.04322 0.04404 0.04409 0.04505 0.04530 0.04622 0.04728 0.04989 0.06215 0.06440 0.07864 0.08493 0.08596 0.09735 0.09834 0.10438 0.10594 0.10793 0.11621 0.11662 0.11958 0.12123 0.12277 0.12306 0.12925 0.13261 0.13505 0.13724 0.14661 0.15172 0.15443 0.15532 0.15962 0.16396 0.16903 0.18290 0.18676 0.18901 0.19540 0.19829 0.20070 0.21692 0.22004 0.22123 0.22542 0.23875 0.25433 0.26372 0.27511 0.27961 0.29584 0.29940 0.30280 0.30962 0.31683 0.32348 0.32846 0.33218 0.33326 0.33344 0.33433 0.33529 0.33621 0.33753 0.34165 0.34182 0.34552 0.34672 0.34969 0.35155 0.35269 0.36014 0.36118 0.36231 0.37635 0.40182 0.41408 0.43695 0.46400 0.47015 0.51231 0.55442 0.58112 Angle between quadratic step and forces= 71.48 degrees. 1 2 0.00035637 0.00000014 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.12914 2.76532 2.75920 3.37270 2.77104 2.60152 2.63469 2.73241 2.67385 2.94145 2.86281 2.91499 2.89163 2.06402 2.63266 2.61584 2.06675 2.06605 2.06449 2.06029 2.06519 2.06558 2.61976 2.63678 2.04574 2.64187 2.04580 2.62698 2.04626 2.85955 2.06771 2.07211 2.06592 2.06578 2.06581 2.06087 2.05757 2.05795 1.90491 1.80248 1.80485 2.07822 1.91802 1.93206 1.86673 1.99566 2.07558 1.75017 1.89774 1.98682 1.91124 1.98463 1.92497 1.91043 1.84244 1.84524 1.93991 1.93551 1.98437 1.89798 2.28906 2.09496 1.92349 1.94103 1.91772 1.89379 1.89590 1.89096 1.95022 1.93012 1.90685 1.89665 1.89127 1.88728 1.95963 2.17897 2.14447 2.04775 2.13148 2.10395 2.04704 2.11939 2.11674 2.07616 2.06279 2.14304 2.08901 2.10898 2.08518 1.88553 1.90714 1.89631 1.93921 1.94302 1.89200 1.91431 1.93464 1.93399 1.89199 1.89029 1.89754 1.85696 1.88351 1.88840 1.94372 1.93436 1.95273 0.78934 3.01668 -1.25167 -3.09275 -1.00496 1.11108 1.15868 -3.03671 -0.92068 -1.17245 0.91534 3.03137 1.67414 -0.41521 -2.52331 0.24277 -2.91480 1.25086 -3.00391 -0.77839 3.06050 -1.11083 0.95038 -1.47693 1.71590 0.41324 -1.65655 2.42795 -1.59081 2.62258 0.42390 2.53899 0.46919 -1.72949 -0.28108 2.91419 1.71271 -1.37520 -2.40838 0.78689 -1.18706 0.91389 3.00749 -3.08358 -0.98262 1.11098 1.00291 3.10387 -1.08572 -1.05967 1.05554 3.13083 0.93037 3.04559 -1.16231 3.08501 -1.08297 0.99232 0.04025 -3.08574 3.13516 0.00917 3.08551 -0.05185 0.00264 -3.13472 -3.13440 0.01168 -0.01041 3.13568 -3.10100 -0.01312 0.03643 3.12431 0.00001 -3.13481 3.13712 0.00230 3.10018 -0.04809 0.01192 -3.13636 -3.13812 -1.04951 1.05897 1.05329 -3.14128 -1.03281 -1.05737 1.03124 3.13972 -0.00005 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 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1.92349 1.94105 1.91773 1.89378 1.89589 1.89094 1.95026 1.93016 1.90682 1.89665 1.89124 1.88724 1.95959 2.17894 2.14454 2.04772 2.13149 2.10397 2.04702 2.11940 2.11676 2.07613 2.06276 2.14308 2.08898 2.10898 2.08521 1.88551 1.90714 1.89626 1.93922 1.94303 1.89206 1.91432 1.93466 1.93402 1.89195 1.89026 1.89755 1.85693 1.88350 1.88842 1.94375 1.93437 1.95271 0.78925 3.01659 -1.25176 -3.09282 -1.00502 1.11100 1.15854 -3.03684 -0.92083 -1.17248 0.91532 3.03133 1.67414 -0.41519 -2.52330 0.24273 -2.91488 1.25098 -3.00379 -0.77833 3.06125 -1.11008 0.95117 -1.47690 1.71599 0.41324 -1.65657 2.42800 -1.59085 2.62253 0.42391 2.53898 0.46916 -1.72946 -0.28110 2.91425 1.71276 -1.37508 -2.40843 0.78692 -1.18701 0.91395 3.00755 -3.08358 -0.98262 1.11098 1.00299 3.10395 -1.08563 -1.05968 1.05560 3.13086 0.93039 3.04566 -1.16226 3.08497 -1.08294 0.99232 0.04028 -3.08566 3.13512 0.00918 3.08547 -0.05187 0.00268 -3.13466 -3.13437 0.01169 -0.01043 3.13563 -3.10101 -0.01320 0.03640 3.12421 -0.00001 -3.13483 3.13712 0.00230 3.10019 -0.04807 0.01199 -3.13628 -3.13787 -1.04929 1.05922 1.05355 -3.14106 -1.03254 -1.05719 1.03139 3.13991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.002258 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.464101e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1681.7703309954 37 37 37 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 -0.0394433711 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.502755 0.000000 7.058464 2.335864 0.000000 1.655869 5.505849 6.497161 0.000000 1.463345 6.262146 6.337069 2.544116 0.000000 1.460106 7.793667 8.422237 2.446243 2.519878 0.000000 5.934626 2.407893 2.435702 5.052079 5.358082 7.091008 0.000000 6.850574 1.466370 1.394216 5.990245 6.322989 8.130273 1.556550 0.000000 4.646595 2.300051 3.110146 3.669232 4.311112 5.844788 1.514931 2.357810 0.000000 6.732768 3.192493 3.694790 5.607773 6.318038 7.702280 1.542547 2.518831 2.497011 0.000000 6.053611 3.716044 2.752224 5.520549 5.146613 7.169233 1.530185 2.586395 2.549673 2.521535 0.000000 5.174652 1.376667 3.042863 4.136445 5.062606 6.441845 2.364825 2.285362 1.393141 3.245962 3.618819 0.000000 3.408648 3.593477 4.322579 2.420869 3.188585 4.511915 2.640300 3.721801 1.384245 3.355677 3.199384 2.405682 0.000000 4.753407 2.449083 4.218726 3.691188 4.987508 5.981786 3.698488 3.621196 2.441122 4.467449 4.864364 1.386318 2.838547 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8.683273 2.177401 2.819749 3.450392 1.093679 2.745212 4.127225 4.363048 5.417259 5.581777 6.036124 4.833956 5.980706 8.659513 2.531519 0.000000 6.992953 2.925254 4.062152 5.693619 6.784243 7.950559 2.189797 2.705697 2.726896 1.093308 3.480993 3.061526 3.638307 4.137041 4.558195 4.779913 5.006352 6.353436 7.788505 2.619601 1.774969 0.000000 6.355900 4.046065 4.548329 5.226014 5.974689 7.167042 2.172307 3.472334 2.765532 1.092479 2.777908 3.777280 3.167101 4.846311 4.362213 5.077054 5.781699 6.889226 7.493884 3.661563 1.775647 1.772189 0.000000 5.747847 3.874802 2.538730 5.471089 4.705029 6.954802 2.183111 2.865549 2.781842 3.484313 1.090261 3.708225 3.325162 4.830893 4.508177 5.153464 3.897799 4.254688 6.500909 3.664191 3.769475 4.338475 3.765184 0.000000 7.134709 4.207682 2.905915 6.598381 6.183878 8.228963 2.170684 2.847422 3.487755 2.784275 1.092850 4.409822 4.255526 5.732578 5.591421 6.224952 4.088456 4.658823 8.039666 3.130700 2.558449 3.776834 3.164453 1.773645 0.000000 5.690503 4.491160 3.817856 5.190845 4.770534 6.647146 2.153913 3.518390 2.846184 2.721968 1.093058 4.139070 3.047954 5.264007 4.425101 5.365908 5.221303 5.831749 6.843219 4.102534 3.031125 3.741949 2.526961 1.770387 1.769930 0.000000 3.397450 4.463498 4.847235 2.648548 2.956297 4.302906 2.965790 4.308466 2.163744 3.509332 3.087845 3.401060 1.082558 3.920833 2.157386 3.419758 6.247994 7.003764 4.691375 5.145051 4.419337 4.013277 3.038351 3.285968 4.118091 2.578495 0.000000 5.578169 2.745238 4.648041 4.571556 5.898461 6.784592 4.517382 4.120823 3.422252 5.237498 5.739814 2.158517 3.921069 1.082589 3.400679 2.167514 5.104564 6.144419 5.172308 4.787122 6.115964 4.770103 5.726373 5.674067 6.528521 6.237973 5.003400 0.000000 3.565196 4.595415 6.142517 2.609625 4.385051 4.546383 5.356373 5.640245 3.866619 6.031453 6.288095 3.372576 3.413302 2.163070 2.141548 1.082837 6.974114 7.825340 3.125752 6.491434 7.085100 5.752960 6.078660 6.165403 7.297324 6.395089 4.293939 2.515161 0.000000 8.194376 2.644755 2.081415 7.579408 7.690607 9.612649 4.146302 2.681099 4.460991 5.175147 4.801609 3.714823 5.706473 4.480246 6.208377 5.718639 1.094186 2.163243 8.049826 2.895099 5.340920 5.155448 6.147477 4.562923 4.920019 5.844798 6.466881 4.409691 6.493305 0.000000 9.066959 3.325441 2.075356 8.396585 8.403568 10.434052 4.008819 2.604119 4.885806 4.768063 4.423374 4.526183 6.213041 5.615830 7.028715 6.802332 1.096511 2.167724 9.217354 2.292896 4.565542 4.909528 5.797662 4.408748 4.145802 5.501544 6.771797 5.739175 7.710829 1.776838 0.000000 9.691827 4.981943 3.347358 9.393495 8.905931 11.131802 5.770745 4.508597 6.344560 6.888359 5.820999 5.917155 7.483992 6.724079 8.117491 7.808306 2.144594 1.093237 9.527274 4.618799 6.797714 7.136605 7.818151 5.342026 5.640642 6.889964 8.046149 6.722715 8.575397 2.497927 2.503864 0.000000 8.984438 4.856081 2.656462 8.759133 8.018021 10.369473 4.861020 3.947153 5.649562 6.013015 4.517843 5.619939 6.700751 6.641266 7.556974 7.554811 2.159204 1.093166 9.106527 4.157131 5.842969 6.509471 6.827997 4.004586 4.215107 5.536827 7.057417 6.921406 8.440801 3.073144 2.511868 1.773349 0.000000 8.100881 4.414925 2.660261 7.976301 7.265789 9.540243 4.972196 3.995826 5.283453 6.337341 4.886915 4.986615 6.230990 5.710238 6.797691 6.592937 2.158749 1.093179 7.921037 4.514745 6.463909 6.693227 7.124016 4.172718 4.977077 5.875942 6.762592 5.863387 7.342398 2.507415 3.076799 1.772271 1.776845 0.000000 2.339550 7.525361 7.952441 3.631663 2.923298 2.942231 7.468066 8.036566 6.150431 8.516624 7.574394 6.302483 5.200164 5.605016 4.270741 4.510517 8.904565 9.125323 1.090563 9.103338 9.476683 8.722754 8.335071 7.006001 8.628066 7.432514 5.428023 6.119902 4.184518 8.699258 9.869680 9.962100 9.510406 8.288295 0.000000 2.359352 7.024037 7.972384 2.854343 3.557313 2.856809 7.236666 7.779662 5.768898 8.077942 7.680279 5.730947 4.816529 4.775529 3.564169 3.527635 8.910676 9.404364 1.088817 8.774167 9.121206 8.075081 7.891673 7.313938 8.765017 7.550558 5.234023 5.198703 2.891372 8.568037 9.797752 10.216169 9.898352 8.680878 1.800027 0.000000 2.363321 5.819967 6.440737 2.912132 2.849485 3.566420 6.070828 6.462108 4.698782 7.159500 6.410126 4.630453 3.982690 3.869224 2.990430 2.918198 7.331922 7.697552 1.089021 7.510332 8.128464 7.266220 7.138348 5.888337 7.459713 6.450046 4.511022 4.354239 2.706250 7.040595 8.279686 8.510275 8.185214 6.927793 1.794427 1.804265 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.745,.2902,-.5916;2.4073,.0886,1.5049;3.3063,.6093,-.5872;-2.9707,-.6154,.5583;-2.9102,.3576,-1.7916;-5.0626,-.3329,-.678;1.9406,-1.3917,-.336;3.0105,-.4427,.2785;.6825,-.8167,.2818;2.1744,-2.8176,.2042;1.9266,-1.3996,-1.8661;1.042,-.0003,1.3519;-.654,-1.0248,-.0124;.1112,.6243,2.1676;-1.5949,-.3872,.797;-1.2398,.4184,1.8729;4.4185,1.4322,-.167;4.6869,2.4484,-1.2557;-3.8588,1.9048,.1604;3.9218,-.955,.5948;3.1115,-3.2216,-.189;2.2251,-2.8235,1.2963;1.3554,-3.471,-.1055;1.7064,-.4124,-2.2729;2.8912,-1.7321,-2.2575;1.1595,-2.0952,-2.2159;-.9714,-1.6572,-.8317;.4167,1.2499,2.9967;-2.015,.8837,2.4687;4.1673,1.9239,.7777;5.2891,.7867,-.0006;5.5278,3.0844,-.9665;4.9371,1.9528,-2.1974;3.8134,3.0859,-1.4159;-4.4099,2.5327,-.5405;-4.3936,1.7984,1.1029;-2.8484,2.2834,.3077; 0.6551293 0.1701288 0.1663756 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= 534 RedAO= T EigKep= 1.49D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 7.07D-07 NBFU= 532 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= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.79960221217 -1280.79960221 1 1.276665907106e+03 -6.371521730925e+03 2.132314868634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11454 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 810000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.47D-14 1.00D-09 XBig12= 2.08D+02 6.24D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.47D-14 1.00D-09 XBig12= 3.76D+01 7.36D-01. 111 vectors produced by pass 2 Test12= 3.47D-14 1.00D-09 XBig12= 2.56D-01 3.99D-02. 111 vectors produced by pass 3 Test12= 3.47D-14 1.00D-09 XBig12= 1.03D-03 2.63D-03. 111 vectors produced by pass 4 Test12= 3.47D-14 1.00D-09 XBig12= 3.71D-06 1.57D-04. 91 vectors produced by pass 5 Test12= 3.47D-14 1.00D-09 XBig12= 8.49D-09 5.75D-06. 34 vectors produced by pass 6 Test12= 3.47D-14 1.00D-09 XBig12= 1.15D-11 2.30D-07. 3 vectors produced by pass 7 Test12= 3.47D-14 1.00D-09 XBig12= 1.51D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 683 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.541 -4.947 238.292 -0.302 27.786 252.281 319.181 1.000 241.020 0.609 31.659 264.499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70829.400S 2022-11-14T22:27:35.000 -89.09985 -19.19530 -19.16100 -19.14988 -19.14918 -19.14197 -10.27887 -10.24564 -10.23829 -10.21570 -10.21566 -10.19984 -10.18961 -10.18938 -10.18709 -10.18526 -10.15913 -10.15664 -10.15641 -8.16120 -6.12513 -6.12336 -6.12115 -1.16954 -1.09619 -1.06934 -1.04223 -1.03544 -0.87358 -0.82872 -0.79678 -0.76732 -0.75943 -0.74572 -0.69069 -0.68132 -0.66899 -0.63766 -0.61670 -0.59365 -0.57571 -0.55572 -0.53005 -0.52160 -0.51852 -0.51015 -0.50550 -0.47744 -0.46740 -0.45634 -0.44992 -0.44705 -0.44536 -0.44090 -0.43522 -0.41910 -0.41141 -0.40272 -0.39500 -0.39049 -0.38801 -0.37979 -0.37346 -0.36201 -0.36099 -0.35611 -0.35167 -0.35044 -0.34747 -0.33876 -0.33377 -0.32823 -0.31847 -0.28877 -0.26660 -0.23532 -0.02789 -0.02373 0.00014 0.01149 0.01716 0.02126 0.02428 0.03068 0.03304 0.03916 0.04234 0.04533 0.05118 0.05252 0.05296 0.05688 0.06182 0.06572 0.07045 0.07238 0.07677 0.08012 0.08323 0.08573 0.09027 0.09375 0.09550 0.10347 0.10558 0.10705 0.11048 0.11733 0.11996 0.12413 0.12489 0.13051 0.13175 0.13395 0.14151 0.14246 0.14498 0.15162 0.15344 0.15641 0.16090 0.16238 0.17188 0.17354 0.17560 0.17991 0.18643 0.18991 0.19418 0.19728 0.19992 0.20302 0.20499 0.20785 0.21018 0.21382 0.21485 0.21786 0.21942 0.22113 0.22588 0.22955 0.23081 0.23711 0.23920 0.24320 0.24685 0.24982 0.25427 0.25460 0.25895 0.26360 0.26593 0.26685 0.27232 0.27483 0.27849 0.28278 0.28829 0.29379 0.30031 0.30401 0.30759 0.31042 0.31536 0.32325 0.32427 0.32583 0.32681 0.33432 0.33678 0.34133 0.34696 0.35030 0.35791 0.36379 0.36712 0.37194 0.37529 0.38226 0.39259 0.39403 0.40186 0.40468 0.40992 0.41716 0.42531 0.42847 0.42950 0.44643 0.45674 0.46026 0.46808 0.47452 0.49039 0.49366 0.50376 0.50509 0.51361 0.51954 0.53233 0.53715 0.54048 0.55406 0.56200 0.56668 0.57446 0.58699 0.59566 0.60187 0.60804 0.61370 0.61652 0.62546 0.63461 0.63857 0.64693 0.65287 0.65629 0.65802 0.66546 0.67379 0.67696 0.67937 0.68371 0.68520 0.69220 0.70016 0.70394 0.70726 0.71055 0.72295 0.72964 0.73698 0.73923 0.74394 0.74802 0.75688 0.76539 0.77416 0.78022 0.79350 0.80604 0.81030 0.81416 0.82995 0.84535 0.84621 0.86206 0.87207 0.88486 0.89860 0.90400 0.91008 0.91361 0.92994 0.94327 0.94858 0.96962 0.97745 0.98332 0.99961 1.00586 1.01632 1.03018 1.04292 1.05629 1.06549 1.07459 1.08471 1.08707 1.09454 1.10141 1.10914 1.12313 1.13067 1.13512 1.14848 1.15548 1.16614 1.16858 1.17656 1.19696 1.20524 1.22391 1.25005 1.26734 1.27280 1.27989 1.28956 1.29456 1.30156 1.30821 1.33228 1.34437 1.35027 1.37113 1.40702 1.41690 1.43228 1.46135 1.46414 1.46757 1.47701 1.49018 1.49338 1.51192 1.52355 1.52904 1.53835 1.54106 1.54722 1.55046 1.55917 1.56951 1.57333 1.58866 1.59204 1.60222 1.60468 1.61186 1.61690 1.62045 1.62977 1.64076 1.64354 1.65214 1.66606 1.67440 1.67995 1.68781 1.69042 1.69801 1.71017 1.71418 1.72881 1.73410 1.73641 1.74437 1.76001 1.77025 1.79025 1.79889 1.81005 1.81356 1.82647 1.83552 1.84179 1.85416 1.85960 1.87183 1.88876 1.90502 1.91207 1.93390 1.94154 1.94990 1.96126 1.96900 1.98404 1.99347 1.99965 2.00762 2.02042 2.02465 2.02962 2.04660 2.07763 2.09676 2.10179 2.12248 2.13189 2.16020 2.16686 2.17678 2.18417 2.19605 2.19927 2.20979 2.21840 2.24006 2.25474 2.26935 2.29558 2.32037 2.36148 2.38680 2.39991 2.41520 2.45991 2.46548 2.47452 2.47660 2.49161 2.50169 2.51395 2.51616 2.52603 2.54076 2.54443 2.55825 2.56251 2.56561 2.57550 2.58821 2.59469 2.60556 2.61499 2.62744 2.63998 2.65010 2.65737 2.67669 2.67786 2.68556 2.70330 2.71891 2.73595 2.74414 2.74927 2.76737 2.78040 2.78804 2.79334 2.79746 2.81219 2.82030 2.82356 2.83056 2.83696 2.86438 2.87383 2.88463 2.89330 2.90421 2.91453 2.91582 2.92659 2.93535 2.95093 2.96227 2.96810 2.97514 3.00524 3.01544 3.02650 3.05724 3.07163 3.09844 3.11912 3.13527 3.15098 3.18450 3.18712 3.20802 3.23452 3.24565 3.26297 3.27583 3.29779 3.32132 3.34227 3.34658 3.39529 3.43050 3.45977 3.51741 3.55005 3.57778 3.62087 3.64631 3.68512 3.73063 3.74652 3.79299 3.80373 3.81626 3.82130 3.82242 3.82539 3.84657 3.86347 3.95612 4.04256 4.06495 4.10101 4.14889 4.19763 4.20459 4.25017 4.30868 4.32921 4.40955 4.84625 4.99071 5.01322 5.01472 5.03144 5.08235 5.10685 5.12203 5.13142 5.15350 5.27810 5.36490 5.44307 5.57256 5.69936 5.80647 8.13621 17.28675 17.35087 17.45149 23.57959 23.77786 23.85414 23.87588 23.90518 23.92894 23.97072 23.98154 23.99181 23.99923 24.06443 24.10930 24.18911 49.83963 49.87501 49.90623 49.96408 49.97385 189.24736 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 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.587546 -0.139696 -0.108672 -0.185500 -0.330641 -0.262764 0.936013 -0.560775 0.847961 -0.605756 -0.640268 -0.822201 -0.045911 -0.459639 -0.631373 0.351700 -0.029143 -0.538779 -0.690688 0.207026 0.165985 0.159816 0.164260 0.171043 0.172048 0.165314 0.170868 0.171802 0.180667 0.170551 0.164424 0.164779 0.151568 0.154714 0.261427 0.263073 0.269222 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O C C C C C C C C C C C C C 0.587546 -0.139696 -0.108672 -0.185500 -0.330641 -0.262764 0.936013 -0.353749 0.847961 -0.115696 -0.131863 -0.822201 0.124957 -0.287837 -0.631373 0.532367 0.305832 -0.067718 0.103034 0.00000 2.20165284e+00 1.38506903e+00 1.41908893e+00 3.16540916e+02 -4.94666783e+00 2.38292051e+02 -3.02076458e-01 2.77858080e+01 2.52281309e+02 -13.5924 -1.8161 -0.0003 0.0006 0.0008 4.6906 24.8616 27.3881 52.3793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6080 26.9401 52.3382 55.8760 70.7058 98.3582 117.0132 145.8896 171.3567 187.0452 231.9850 250.8796 256.1723 267.4892 267.9953 274.2828 299.1523 311.5690 328.3448 342.9136 348.9736 381.5782 397.3231 434.1153 470.7022 474.3740 486.9584 532.3007 553.6553 565.9962 593.6011 621.2312 658.7350 700.3248 738.1740 753.2781 766.1096 811.9541 830.5401 834.9916 865.7641 893.1544 907.7358 930.9404 946.1432 957.2516 961.9443 972.8941 993.1460 998.2512 1029.1406 1047.1476 1087.1431 1098.7633 1113.0251 1133.3940 1136.4536 1172.7888 1182.3642 1202.2111 1218.0303 1223.6973 1253.4750 1276.6936 1288.7511 1302.5256 1353.3155 1355.6562 1358.6133 1381.8713 1396.5233 1401.8487 1414.8213 1423.9689 1434.1650 1438.0778 1458.5118 1466.6013 1473.5288 1475.9764 1478.7683 1484.6715 1492.9086 1498.1389 1510.5795 1636.6024 1648.1246 3012.9811 3024.3442 3031.1560 3036.7785 3059.7330 3065.8716 3079.1481 3093.4755 3098.6629 3101.5673 3102.6519 3103.8057 3121.1157 3168.0031 3183.1196 3196.0831 3203.0545 3208.2284 4.7383 4.3447 2.7463 4.9174 2.5990 4.6804 3.4718 3.3433 4.4682 3.0113 1.1303 1.3798 1.6845 1.9346 1.8082 3.5204 1.8087 2.4085 3.2300 4.4596 3.1346 5.0419 4.1945 4.6768 3.3844 8.5465 7.0108 4.4974 5.0599 4.3860 3.8803 6.4452 4.7388 6.4966 6.5333 5.5145 3.9356 5.6807 1.1042 1.6330 6.1574 2.6377 1.5096 3.1705 2.6174 1.3955 1.7256 1.7058 1.3577 1.3412 1.5660 2.3202 2.2868 9.8576 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Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 268.2010999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ethofumesate CONF44 water 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1681.7703309954 37 37 37 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 -0.0394433711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.502755 0.000000 7.058464 2.335864 0.000000 1.655869 5.505849 6.497161 0.000000 1.463345 6.262146 6.337069 2.544116 0.000000 1.460106 7.793667 8.422237 2.446243 2.519878 0.000000 5.934626 2.407893 2.435702 5.052079 5.358082 7.091008 0.000000 6.850574 1.466370 1.394216 5.990245 6.322989 8.130273 1.556550 0.000000 4.646595 2.300051 3.110146 3.669232 4.311112 5.844788 1.514931 2.357810 0.000000 6.732768 3.192493 3.694790 5.607773 6.318038 7.702280 1.542547 2.518831 2.497011 0.000000 6.053611 3.716044 2.752224 5.520549 5.146613 7.169233 1.530185 2.586395 2.549673 2.521535 0.000000 5.174652 1.376667 3.042863 4.136445 5.062606 6.441845 2.364825 2.285362 1.393141 3.245962 3.618819 0.000000 3.408648 3.593477 4.322579 2.420869 3.188585 4.511915 2.640300 3.721801 1.384245 3.355677 3.199384 2.405682 0.000000 4.753407 2.449083 4.218726 3.691188 4.987508 5.981786 3.698488 3.621196 2.441122 4.467449 4.864364 1.386318 2.838547 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2.081415 7.579408 7.690607 9.612649 4.146302 2.681099 4.460991 5.175147 4.801609 3.714823 5.706473 4.480246 6.208377 5.718639 1.094186 2.163243 8.049826 2.895099 5.340920 5.155448 6.147477 4.562923 4.920019 5.844798 6.466881 4.409691 6.493305 0.000000 9.066959 3.325441 2.075356 8.396585 8.403568 10.434052 4.008819 2.604119 4.885806 4.768063 4.423374 4.526183 6.213041 5.615830 7.028715 6.802332 1.096511 2.167724 9.217354 2.292896 4.565542 4.909528 5.797662 4.408748 4.145802 5.501544 6.771797 5.739175 7.710829 1.776838 0.000000 9.691827 4.981943 3.347358 9.393495 8.905931 11.131802 5.770745 4.508597 6.344560 6.888359 5.820999 5.917155 7.483992 6.724079 8.117491 7.808306 2.144594 1.093237 9.527274 4.618799 6.797714 7.136605 7.818151 5.342026 5.640642 6.889964 8.046149 6.722715 8.575397 2.497927 2.503864 0.000000 8.984438 4.856081 2.656462 8.759133 8.018021 10.369473 4.861020 3.947153 5.649562 6.013015 4.517843 5.619939 6.700751 6.641266 7.556974 7.554811 2.159204 1.093166 9.106527 4.157131 5.842969 6.509471 6.827997 4.004586 4.215107 5.536827 7.057417 6.921406 8.440801 3.073144 2.511868 1.773349 0.000000 8.100881 4.414925 2.660261 7.976301 7.265789 9.540243 4.972196 3.995826 5.283453 6.337341 4.886915 4.986615 6.230990 5.710238 6.797691 6.592937 2.158749 1.093179 7.921037 4.514745 6.463909 6.693227 7.124016 4.172718 4.977077 5.875942 6.762592 5.863387 7.342398 2.507415 3.076799 1.772271 1.776845 0.000000 2.339550 7.525361 7.952441 3.631663 2.923298 2.942231 7.468066 8.036566 6.150431 8.516624 7.574394 6.302483 5.200164 5.605016 4.270741 4.510517 8.904565 9.125323 1.090563 9.103338 9.476683 8.722754 8.335071 7.006001 8.628066 7.432514 5.428023 6.119902 4.184518 8.699258 9.869680 9.962100 9.510406 8.288295 0.000000 2.359352 7.024037 7.972384 2.854343 3.557313 2.856809 7.236666 7.779662 5.768898 8.077942 7.680279 5.730947 4.816529 4.775529 3.564169 3.527635 8.910676 9.404364 1.088817 8.774167 9.121206 8.075081 7.891673 7.313938 8.765017 7.550558 5.234023 5.198703 2.891372 8.568037 9.797752 10.216169 9.898352 8.680878 1.800027 0.000000 2.363321 5.819967 6.440737 2.912132 2.849485 3.566420 6.070828 6.462108 4.698782 7.159500 6.410126 4.630453 3.982690 3.869224 2.990430 2.918198 7.331922 7.697552 1.089021 7.510332 8.128464 7.266220 7.138348 5.888337 7.459713 6.450046 4.511022 4.354239 2.706250 7.040595 8.279686 8.510275 8.185214 6.927793 1.794427 1.804265 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.745,.2902,-.5916;2.4073,.0886,1.5049;3.3063,.6093,-.5872;-2.9707,-.6154,.5583;-2.9102,.3576,-1.7916;-5.0626,-.3329,-.678;1.9406,-1.3917,-.336;3.0105,-.4427,.2785;.6825,-.8167,.2818;2.1744,-2.8176,.2042;1.9266,-1.3996,-1.8661;1.042,-.0003,1.3519;-.654,-1.0248,-.0124;.1112,.6243,2.1676;-1.5949,-.3872,.797;-1.2398,.4184,1.8729;4.4185,1.4322,-.167;4.6869,2.4484,-1.2557;-3.8588,1.9048,.1604;3.9218,-.955,.5948;3.1115,-3.2216,-.189;2.2251,-2.8235,1.2963;1.3554,-3.471,-.1055;1.7064,-.4124,-2.2729;2.8912,-1.7321,-2.2575;1.1595,-2.0952,-2.2159;-.9714,-1.6572,-.8317;.4167,1.2499,2.9967;-2.015,.8837,2.4687;4.1673,1.9239,.7777;5.2891,.7867,-.0006;5.5278,3.0844,-.9665;4.9371,1.9528,-2.1974;3.8134,3.0859,-1.4159;-4.4099,2.5327,-.5405;-4.3936,1.7984,1.1029;-2.8484,2.2834,.3077; 0.6551293 0.1701288 0.1663756 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= 534 RedAO= T EigKep= 1.49D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 7.07D-07 NBFU= 532 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= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.79960221212 -1280.79960221 1 1.276665906937e+03 -6.371521730522e+03 2.132314868401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 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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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 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.587547 -0.139696 -0.108672 -0.185500 -0.330641 -0.262764 0.936013 -0.560775 0.847961 -0.605756 -0.640268 -0.822201 -0.045911 -0.459639 -0.631373 0.351700 -0.029142 -0.538779 -0.690688 0.207026 0.165985 0.159816 0.164260 0.171043 0.172048 0.165314 0.170868 0.171802 0.180667 0.170551 0.164424 0.164779 0.151568 0.154714 0.261427 0.263073 0.269222 -0.00000 5.5960 3.5205 3.6070 7.5313 -123.8495 -107.0945 -126.3551 -21.7294 -14.4683 6.4689 -4.7498 12.0052 -7.2554 -21.7294 -14.4683 6.4689 198.7616 22.5988 15.4141 -15.6872 101.4078 42.6771 -3.9096 10.1956 -4.5828 -5.7856 -6935.4608 -1296.2134 -1079.4397 -312.8971 -198.0064 -47.2165 8.7892 -41.1196 38.5632 -1140.4547 -1357.6393 -390.2726 3.0454 11.0104 -16.9969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 APULGAR 2022-11-14T00:00:00.000 0 Wavefunction ethofumesateCONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.7996022 RMSD=3.674e-09 Dipole=-2.3278699,1.8327726,-0.0383813 Quadrupole=-6.2726039,8.4763624,-2.2037585,17.775531,3.8722633,8.4534589 PG=C01 [X(C13H18O5S1)] 0 3.6379460765 -0.0068300894 0.8580587647 0 -2.5294709256 0.9832667623 -0.9498391683 0 -3.416164722 -0.2522331491 0.8231742287 0 2.9054892377 0.168052391 -0.6166698554 0 2.827926452 -0.8936111839 1.6940404486 0 4.9988846485 -0.4061396473 0.5112053434 0 -1.91508302 -1.3370705501 -0.7587625826 0 -3.0646139119 -0.314043903 -0.5245755786 0 -0.7163486265 -0.4119116446 -0.712568753 0 -2.0571064582 -1.9256301755 -2.177521575 0 -1.865854643 -2.460268664 0.2792496116 0 -1.1582456082 0.9011194349 -0.8592623263 0 0.6380662911 -0.6801157999 -0.6137736531 0 -0.2939084657 1.9830659442 -0.9239949755 0 1.5116402257 0.4067276583 -0.6644227918 0 1.074801307 1.7169112077 -0.8227943384 0 -4.5943267585 0.5403441688 1.0960727564 0 -4.9109500535 0.4165584003 2.5705984427 0 3.617377979 1.6468210902 1.5291513195 0 -3.943371831 -0.490728747 -1.1487032568 0 -2.9533367749 -2.5493488004 -2.2398054018 0 -2.1320667892 -1.1344459835 -2.9283414375 0 -1.1861730088 -2.5416967137 -2.4129941645 0 -1.7086048326 -2.0729487153 1.2861879624 0 -2.7947375061 -3.0358957268 0.266941097 0 -1.0425765676 -3.1377692646 0.0384565724 0 1.0189878146 -1.6876168878 -0.505275388 0 -0.6626441491 2.9938571994 -1.0437222843 0 1.8005647859 2.519671746 -0.8599164198 0 -4.4009381474 1.5814796326 0.820607697 0 -5.4193995539 0.1663167169 0.4782582047 0 -5.8020019117 1.004401998 2.8064682718 0 -5.1030700011 -0.625033024 2.8411340674 0 -4.0825249903 0.78986312 3.1783787642 0 4.137307971 1.5970104117 2.4865019133 0 4.1370013907 2.2989543 0.8289821466 0 2.5790968743 1.9448633036 1.6673891253 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 268.2010999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 ethofumesate CONF44 water 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1681.7703309954 37 37 37 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 -0.0394433711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.502755 0.000000 7.058464 2.335864 0.000000 1.655869 5.505849 6.497161 0.000000 1.463345 6.262146 6.337069 2.544116 0.000000 1.460106 7.793667 8.422237 2.446243 2.519878 0.000000 5.934626 2.407893 2.435702 5.052079 5.358082 7.091008 0.000000 6.850574 1.466370 1.394216 5.990245 6.322989 8.130273 1.556550 0.000000 4.646595 2.300051 3.110146 3.669232 4.311112 5.844788 1.514931 2.357810 0.000000 6.732768 3.192493 3.694790 5.607773 6.318038 7.702280 1.542547 2.518831 2.497011 0.000000 6.053611 3.716044 2.752224 5.520549 5.146613 7.169233 1.530185 2.586395 2.549673 2.521535 0.000000 5.174652 1.376667 3.042863 4.136445 5.062606 6.441845 2.364825 2.285362 1.393141 3.245962 3.618819 0.000000 3.408648 3.593477 4.322579 2.420869 3.188585 4.511915 2.640300 3.721801 1.384245 3.355677 3.199384 2.405682 0.000000 4.753407 2.449083 4.218726 3.691188 4.987508 5.981786 3.698488 3.621196 2.441122 4.467449 4.864364 1.386318 2.838547 0.000000 2.647670 4.091997 5.189454 1.414942 2.997639 3.768783 3.846058 4.634778 2.374115 4.523861 4.529642 2.722256 1.395323 2.410856 0.000000 3.516570 3.680374 5.172574 2.406838 4.027745 4.656751 4.274379 4.620441 2.784287 4.991216 5.225973 2.377676 2.445438 1.398015 1.390141 0.000000 8.253870 2.940334 1.445932 7.701904 7.583115 9.657516 3.760777 2.386734 4.383684 4.820263 4.137081 3.969905 5.638354 4.965452 6.356102 6.099621 0.000000 8.729013 4.287900 2.394819 8.444949 7.897791 10.154938 4.809894 3.677341 5.390754 6.014559 4.774832 5.107008 6.491109 5.998600 7.191323 7.002518 1.513208 0.000000 1.784755 6.661040 7.319531 2.701498 2.665374 2.675710 6.689266 7.260289 5.295741 7.661697 6.963927 5.391398 4.345464 4.629163 3.283859 3.464283 8.297225 8.679317 0.000000 7.857330 2.052151 2.055025 6.901011 7.354861 9.095406 2.232107 1.092231 3.257315 2.583681 3.199096 3.126971 4.616448 4.414605 5.549515 5.491990 2.554579 3.948744 8.300901 0.000000 7.714024 3.784580 3.856526 6.659180 7.186071 8.683273 2.177401 2.819749 3.450392 1.093679 2.745212 4.127225 4.363048 5.417259 5.581777 6.036124 4.833956 5.980706 8.659513 2.531519 0.000000 6.992953 2.925254 4.062152 5.693619 6.784243 7.950559 2.189797 2.705697 2.726896 1.093308 3.480993 3.061526 3.638307 4.137041 4.558195 4.779913 5.006352 6.353436 7.788505 2.619601 1.774969 0.000000 6.355900 4.046065 4.548329 5.226014 5.974689 7.167042 2.172307 3.472334 2.765532 1.092479 2.777908 3.777280 3.167101 4.846311 4.362213 5.077054 5.781699 6.889226 7.493884 3.661563 1.775647 1.772189 0.000000 5.747847 3.874802 2.538730 5.471089 4.705029 6.954802 2.183111 2.865549 2.781842 3.484313 1.090261 3.708225 3.325162 4.830893 4.508177 5.153464 3.897799 4.254688 6.500909 3.664191 3.769475 4.338475 3.765184 0.000000 7.134709 4.207682 2.905915 6.598381 6.183878 8.228963 2.170684 2.847422 3.487755 2.784275 1.092850 4.409822 4.255526 5.732578 5.591421 6.224952 4.088456 4.658823 8.039666 3.130700 2.558449 3.776834 3.164453 1.773645 0.000000 5.690503 4.491160 3.817856 5.190845 4.770534 6.647146 2.153913 3.518390 2.846184 2.721968 1.093058 4.139070 3.047954 5.264007 4.425101 5.365908 5.221303 5.831749 6.843219 4.102534 3.031125 3.741949 2.526961 1.770387 1.769930 0.000000 3.397450 4.463498 4.847235 2.648548 2.956297 4.302906 2.965790 4.308466 2.163744 3.509332 3.087845 3.401060 1.082558 3.920833 2.157386 3.419758 6.247994 7.003764 4.691375 5.145051 4.419337 4.013277 3.038351 3.285968 4.118091 2.578495 0.000000 5.578169 2.745238 4.648041 4.571556 5.898461 6.784592 4.517382 4.120823 3.422252 5.237498 5.739814 2.158517 3.921069 1.082589 3.400679 2.167514 5.104564 6.144419 5.172308 4.787122 6.115964 4.770103 5.726373 5.674067 6.528521 6.237973 5.003400 0.000000 3.565196 4.595415 6.142517 2.609625 4.385051 4.546383 5.356373 5.640245 3.866619 6.031453 6.288095 3.372576 3.413302 2.163070 2.141548 1.082837 6.974114 7.825340 3.125752 6.491434 7.085100 5.752960 6.078660 6.165403 7.297324 6.395089 4.293939 2.515161 0.000000 8.194376 2.644755 2.081415 7.579408 7.690607 9.612649 4.146302 2.681099 4.460991 5.175147 4.801609 3.714823 5.706473 4.480246 6.208377 5.718639 1.094186 2.163243 8.049826 2.895099 5.340920 5.155448 6.147477 4.562923 4.920019 5.844798 6.466881 4.409691 6.493305 0.000000 9.066959 3.325441 2.075356 8.396585 8.403568 10.434052 4.008819 2.604119 4.885806 4.768063 4.423374 4.526183 6.213041 5.615830 7.028715 6.802332 1.096511 2.167724 9.217354 2.292896 4.565542 4.909528 5.797662 4.408748 4.145802 5.501544 6.771797 5.739175 7.710829 1.776838 0.000000 9.691827 4.981943 3.347358 9.393495 8.905931 11.131802 5.770745 4.508597 6.344560 6.888359 5.820999 5.917155 7.483992 6.724079 8.117491 7.808306 2.144594 1.093237 9.527274 4.618799 6.797714 7.136605 7.818151 5.342026 5.640642 6.889964 8.046149 6.722715 8.575397 2.497927 2.503864 0.000000 8.984438 4.856081 2.656462 8.759133 8.018021 10.369473 4.861020 3.947153 5.649562 6.013015 4.517843 5.619939 6.700751 6.641266 7.556974 7.554811 2.159204 1.093166 9.106527 4.157131 5.842969 6.509471 6.827997 4.004586 4.215107 5.536827 7.057417 6.921406 8.440801 3.073144 2.511868 1.773349 0.000000 8.100881 4.414925 2.660261 7.976301 7.265789 9.540243 4.972196 3.995826 5.283453 6.337341 4.886915 4.986615 6.230990 5.710238 6.797691 6.592937 2.158749 1.093179 7.921037 4.514745 6.463909 6.693227 7.124016 4.172718 4.977077 5.875942 6.762592 5.863387 7.342398 2.507415 3.076799 1.772271 1.776845 0.000000 2.339550 7.525361 7.952441 3.631663 2.923298 2.942231 7.468066 8.036566 6.150431 8.516624 7.574394 6.302483 5.200164 5.605016 4.270741 4.510517 8.904565 9.125323 1.090563 9.103338 9.476683 8.722754 8.335071 7.006001 8.628066 7.432514 5.428023 6.119902 4.184518 8.699258 9.869680 9.962100 9.510406 8.288295 0.000000 2.359352 7.024037 7.972384 2.854343 3.557313 2.856809 7.236666 7.779662 5.768898 8.077942 7.680279 5.730947 4.816529 4.775529 3.564169 3.527635 8.910676 9.404364 1.088817 8.774167 9.121206 8.075081 7.891673 7.313938 8.765017 7.550558 5.234023 5.198703 2.891372 8.568037 9.797752 10.216169 9.898352 8.680878 1.800027 0.000000 2.363321 5.819967 6.440737 2.912132 2.849485 3.566420 6.070828 6.462108 4.698782 7.159500 6.410126 4.630453 3.982690 3.869224 2.990430 2.918198 7.331922 7.697552 1.089021 7.510332 8.128464 7.266220 7.138348 5.888337 7.459713 6.450046 4.511022 4.354239 2.706250 7.040595 8.279686 8.510275 8.185214 6.927793 1.794427 1.804265 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.745,.2902,-.5916;2.4073,.0886,1.5049;3.3063,.6093,-.5872;-2.9707,-.6154,.5583;-2.9102,.3576,-1.7916;-5.0626,-.3329,-.678;1.9406,-1.3917,-.336;3.0105,-.4427,.2785;.6825,-.8167,.2818;2.1744,-2.8176,.2042;1.9266,-1.3996,-1.8661;1.042,-.0003,1.3519;-.654,-1.0248,-.0124;.1112,.6243,2.1676;-1.5949,-.3872,.797;-1.2398,.4184,1.8729;4.4185,1.4322,-.167;4.6869,2.4484,-1.2557;-3.8588,1.9048,.1604;3.9218,-.955,.5948;3.1115,-3.2216,-.189;2.2251,-2.8235,1.2963;1.3554,-3.471,-.1055;1.7064,-.4124,-2.2729;2.8912,-1.7321,-2.2575;1.1595,-2.0952,-2.2159;-.9714,-1.6572,-.8317;.4167,1.2499,2.9967;-2.015,.8837,2.4687;4.1673,1.9239,.7777;5.2891,.7867,-.0006;5.5278,3.0844,-.9665;4.9371,1.9528,-2.1974;3.8134,3.0859,-1.4159;-4.4099,2.5327,-.5405;-4.3936,1.7984,1.1029;-2.8484,2.2834,.3077; 0.6551293 0.1701288 0.1663756 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= 534 RedAO= T EigKep= 1.49D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 7.07D-07 NBFU= 532 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= 546 546 546 546 546 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.79960221212 -1280.79960221 1 1.276665906937e+03 -6.371521730522e+03 2.132314868401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8595 255.14 0.0644 0.000 75 78 -0.26352 76 77 0.64563 -1280.62101795 2 Singlet-A 5.2300 237.07 0.1972 0.000 75 77 0.16133 76 78 0.67535 3 Singlet-A 5.7463 215.77 0.0053 0.000 75 77 -0.14510 76 79 0.67464 4 Singlet-A 6.0159 206.10 0.0673 0.000 75 77 -0.27291 76 80 0.56395 76 81 0.27643 5 Singlet-A 6.1122 202.85 0.2676 0.000 75 77 -0.18183 75 78 0.59858 76 77 0.22623 76 81 0.11837 6 Singlet-A 6.1930 200.20 0.1633 0.000 75 77 -0.17921 75 78 -0.15482 76 79 -0.13274 76 80 -0.33659 76 81 0.49711 76 82 -0.20190 7 Singlet-A 6.3092 196.51 0.1802 0.000 74 77 -0.27099 75 77 0.36126 76 78 -0.10309 76 81 0.35994 76 82 0.35642 8 Singlet-A 6.3390 195.59 0.0957 0.000 74 77 0.26256 75 77 -0.23954 76 80 -0.19398 76 82 0.53169 76 83 -0.14592 9 Singlet-A 6.4433 192.42 0.1190 0.000 74 77 0.57126 75 77 0.28459 76 80 0.10596 76 81 0.10577 76 83 0.18646 10 Singlet-A 6.5076 190.52 0.0664 0.000 74 77 -0.10927 75 77 -0.11835 76 82 0.15279 76 83 0.62814 76 86 -0.12688 PT30203.400S 2022-11-14T22:49:12.000 -89.09985 -19.19530 -19.16100 -19.14988 -19.14918 -19.14197 -10.27887 -10.24564 -10.23829 -10.21570 -10.21566 -10.19984 -10.18961 -10.18938 -10.18709 -10.18526 -10.15913 -10.15664 -10.15641 -8.16120 -6.12513 -6.12336 -6.12115 -1.16954 -1.09619 -1.06934 -1.04223 -1.03544 -0.87358 -0.82872 -0.79678 -0.76732 -0.75943 -0.74572 -0.69069 -0.68132 -0.66899 -0.63766 -0.61670 -0.59365 -0.57571 -0.55572 -0.53005 -0.52160 -0.51852 -0.51015 -0.50550 -0.47744 -0.46740 -0.45634 -0.44992 -0.44705 -0.44536 -0.44090 -0.43522 -0.41910 -0.41141 -0.40272 -0.39500 -0.39049 -0.38801 -0.37979 -0.37346 -0.36201 -0.36099 -0.35611 -0.35167 -0.35044 -0.34747 -0.33876 -0.33377 -0.32823 -0.31847 -0.28877 -0.26660 -0.23532 -0.02789 -0.02373 0.00014 0.01149 0.01716 0.02126 0.02428 0.03068 0.03304 0.03916 0.04234 0.04533 0.05118 0.05252 0.05296 0.05688 0.06182 0.06572 0.07045 0.07238 0.07677 0.08012 0.08323 0.08573 0.09027 0.09375 0.09550 0.10347 0.10558 0.10705 0.11048 0.11733 0.11996 0.12413 0.12489 0.13051 0.13175 0.13395 0.14151 0.14246 0.14498 0.15162 0.15344 0.15641 0.16090 0.16238 0.17188 0.17354 0.17560 0.17991 0.18643 0.18991 0.19418 0.19728 0.19992 0.20302 0.20499 0.20785 0.21018 0.21382 0.21485 0.21786 0.21942 0.22113 0.22588 0.22955 0.23081 0.23711 0.23920 0.24320 0.24685 0.24982 0.25427 0.25460 0.25895 0.26360 0.26593 0.26685 0.27232 0.27483 0.27849 0.28278 0.28829 0.29379 0.30031 0.30401 0.30759 0.31042 0.31536 0.32325 0.32427 0.32583 0.32681 0.33432 0.33678 0.34133 0.34696 0.35030 0.35791 0.36379 0.36712 0.37194 0.37529 0.38226 0.39259 0.39403 0.40186 0.40468 0.40992 0.41716 0.42531 0.42847 0.42950 0.44643 0.45674 0.46026 0.46808 0.47452 0.49039 0.49366 0.50376 0.50509 0.51361 0.51954 0.53233 0.53715 0.54048 0.55406 0.56200 0.56668 0.57446 0.58699 0.59566 0.60187 0.60804 0.61370 0.61652 0.62546 0.63461 0.63857 0.64693 0.65287 0.65629 0.65802 0.66546 0.67379 0.67696 0.67937 0.68371 0.68520 0.69220 0.70016 0.70394 0.70726 0.71055 0.72295 0.72964 0.73698 0.73923 0.74394 0.74802 0.75688 0.76539 0.77416 0.78022 0.79350 0.80604 0.81030 0.81416 0.82995 0.84535 0.84621 0.86206 0.87207 0.88486 0.89860 0.90400 0.91008 0.91361 0.92994 0.94327 0.94858 0.96962 0.97745 0.98332 0.99961 1.00586 1.01632 1.03018 1.04292 1.05629 1.06549 1.07459 1.08471 1.08707 1.09454 1.10141 1.10914 1.12313 1.13067 1.13512 1.14848 1.15548 1.16614 1.16858 1.17656 1.19696 1.20524 1.22391 1.25005 1.26734 1.27280 1.27989 1.28956 1.29456 1.30156 1.30821 1.33228 1.34437 1.35027 1.37113 1.40702 1.41690 1.43228 1.46135 1.46414 1.46757 1.47701 1.49018 1.49338 1.51192 1.52355 1.52904 1.53835 1.54106 1.54722 1.55046 1.55917 1.56951 1.57333 1.58866 1.59204 1.60222 1.60468 1.61186 1.61690 1.62045 1.62977 1.64076 1.64354 1.65214 1.66606 1.67440 1.67995 1.68781 1.69042 1.69801 1.71017 1.71418 1.72881 1.73410 1.73641 1.74437 1.76001 1.77025 1.79025 1.79889 1.81005 1.81356 1.82647 1.83552 1.84179 1.85416 1.85960 1.87183 1.88876 1.90502 1.91207 1.93390 1.94154 1.94990 1.96126 1.96900 1.98404 1.99347 1.99965 2.00762 2.02042 2.02465 2.02962 2.04660 2.07763 2.09676 2.10179 2.12248 2.13189 2.16020 2.16686 2.17678 2.18417 2.19605 2.19927 2.20979 2.21840 2.24006 2.25474 2.26935 2.29558 2.32037 2.36148 2.38680 2.39991 2.41520 2.45991 2.46548 2.47452 2.47660 2.49161 2.50169 2.51395 2.51616 2.52603 2.54076 2.54443 2.55825 2.56251 2.56561 2.57550 2.58821 2.59469 2.60556 2.61499 2.62744 2.63998 2.65010 2.65737 2.67669 2.67786 2.68556 2.70330 2.71891 2.73595 2.74414 2.74927 2.76737 2.78040 2.78804 2.79334 2.79746 2.81219 2.82030 2.82356 2.83056 2.83696 2.86438 2.87383 2.88463 2.89330 2.90421 2.91453 2.91582 2.92659 2.93535 2.95093 2.96227 2.96810 2.97514 3.00524 3.01544 3.02650 3.05724 3.07163 3.09844 3.11912 3.13527 3.15098 3.18450 3.18712 3.20802 3.23452 3.24565 3.26297 3.27583 3.29779 3.32132 3.34227 3.34658 3.39529 3.43050 3.45977 3.51741 3.55005 3.57778 3.62087 3.64631 3.68512 3.73063 3.74652 3.79299 3.80373 3.81626 3.82130 3.82242 3.82539 3.84657 3.86347 3.95612 4.04256 4.06495 4.10101 4.14889 4.19763 4.20459 4.25017 4.30868 4.32921 4.40955 4.84625 4.99071 5.01322 5.01472 5.03144 5.08235 5.10685 5.12203 5.13142 5.15350 5.27810 5.36490 5.44307 5.57256 5.69936 5.80647 8.13621 17.28675 17.35087 17.45149 23.57959 23.77786 23.85414 23.87588 23.90518 23.92894 23.97072 23.98154 23.99181 23.99923 24.06443 24.10930 24.18911 49.83963 49.87501 49.90623 49.96408 49.97385 189.24736 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 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.587547 -0.139696 -0.108672 -0.185500 -0.330641 -0.262764 0.936013 -0.560775 0.847961 -0.605756 -0.640268 -0.822201 -0.045911 -0.459639 -0.631373 0.351700 -0.029142 -0.538779 -0.690688 0.207026 0.165985 0.159816 0.164260 0.171043 0.172048 0.165314 0.170868 0.171802 0.180667 0.170551 0.164424 0.164779 0.151568 0.154714 0.261427 0.263073 0.269222 -0.00000 5.5960 3.5205 3.6070 7.5313 -123.8495 -107.0945 -126.3551 -21.7294 -14.4683 6.4689 -4.7498 12.0052 -7.2554 -21.7294 -14.4683 6.4689 198.7616 22.5988 15.4141 -15.6872 101.4078 42.6771 -3.9096 10.1956 -4.5828 -5.7856 -6935.4608 -1296.2134 -1079.4397 -312.8971 -198.0064 -47.2165 8.7892 -41.1196 38.5632 -1140.4547 -1357.6393 -390.2726 3.0454 11.0104 -16.9969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 APULGAR 2022-11-14T00:00:00.000 0 Electronic spectrum ethofumesate CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.7996022 RMSD=3.713e-09 PG=C01 [X(C13H18O5S1)] 0 3.6379460765 -0.0068300894 0.8580587647 0 -2.5294709256 0.9832667623 -0.9498391683 0 -3.416164722 -0.2522331491 0.8231742287 0 2.9054892377 0.168052391 -0.6166698554 0 2.827926452 -0.8936111839 1.6940404486 0 4.9988846485 -0.4061396473 0.5112053434 0 -1.91508302 -1.3370705501 -0.7587625826 0 -3.0646139119 -0.314043903 -0.5245755786 0 -0.7163486265 -0.4119116446 -0.712568753 0 -2.0571064582 -1.9256301755 -2.177521575 0 -1.865854643 -2.460268664 0.2792496116 0 -1.1582456082 0.9011194349 -0.8592623263 0 0.6380662911 -0.6801157999 -0.6137736531 0 -0.2939084657 1.9830659442 -0.9239949755 0 1.5116402257 0.4067276583 -0.6644227918 0 1.074801307 1.7169112077 -0.8227943384 0 -4.5943267585 0.5403441688 1.0960727564 0 -4.9109500535 0.4165584003 2.5705984427 0 3.617377979 1.6468210902 1.5291513195 0 -3.943371831 -0.490728747 -1.1487032568 0 -2.9533367749 -2.5493488004 -2.2398054018 0 -2.1320667892 -1.1344459835 -2.9283414375 0 -1.1861730088 -2.5416967137 -2.4129941645 0 -1.7086048326 -2.0729487153 1.2861879624 0 -2.7947375061 -3.0358957268 0.266941097 0 -1.0425765676 -3.1377692646 0.0384565724 0 1.0189878146 -1.6876168878 -0.505275388 0 -0.6626441491 2.9938571994 -1.0437222843 0 1.8005647859 2.519671746 -0.8599164198 0 -4.4009381474 1.5814796326 0.820607697 0 -5.4193995539 0.1663167169 0.4782582047 0 -5.8020019117 1.004401998 2.8064682718 0 -5.1030700011 -0.625033024 2.8411340674 0 -4.0825249903 0.78986312 3.1783787642 0 4.137307971 1.5970104117 2.4865019133 0 4.1370013907 2.2989543 0.8289821466 0 2.5790968743 1.9448633036 1.6673891253 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6379,-.0068,.8581;-2.5295,.9833,-.9498;-3.4162,-.2522,.8232;2.9055,.1681,-.6167;2.8279,-.8936,1.694;4.9989,-.4061,.5112;-1.9151,-1.3371,-.7588;-3.0646,-.314,-.5246;-.7163,-.4119,-.7126;-2.0571,-1.9256,-2.1775;-1.8659,-2.4603,.2792;-1.1582,.9011,-.8593;.6381,-.6801,-.6138;-.2939,1.9831,-.924;1.5116,.4067,-.6644;1.0748,1.7169,-.8228;-4.5943,.5403,1.0961;-4.9109,.4166,2.5706;3.6174,1.6468,1.5292;-3.9434,-.4907,-1.1487;-2.9533,-2.5493,-2.2398;-2.1321,-1.1344,-2.9283;-1.1862,-2.5417,-2.413;-1.7086,-2.0729,1.2862;-2.7947,-3.0359,.2669;-1.0426,-3.1378,.0385;1.019,-1.6876,-.5053;-.6626,2.9939,-1.0437;1.8006,2.5197,-.8599;-4.4009,1.5815,.8206;-5.4194,.1663,.4783;-5.802,1.0044,2.8065;-5.1031,-.625,2.8411;-4.0825,.7899,3.1784;4.1373,1.597,2.4865;4.137,2.299,.829;2.5791,1.9449,1.6674; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ethofumesate CONF44 water 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1025 A 911 A 911 1314 1025 76 76 1681.7703309954 37 37 37 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 -0.0394433711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.502755 0.000000 7.058464 2.335864 0.000000 1.655869 5.505849 6.497161 0.000000 1.463345 6.262146 6.337069 2.544116 0.000000 1.460106 7.793667 8.422237 2.446243 2.519878 0.000000 5.934626 2.407893 2.435702 5.052079 5.358082 7.091008 0.000000 6.850574 1.466370 1.394216 5.990245 6.322989 8.130273 1.556550 0.000000 4.646595 2.300051 3.110146 3.669232 4.311112 5.844788 1.514931 2.357810 0.000000 6.732768 3.192493 3.694790 5.607773 6.318038 7.702280 1.542547 2.518831 2.497011 0.000000 6.053611 3.716044 2.752224 5.520549 5.146613 7.169233 1.530185 2.586395 2.549673 2.521535 0.000000 5.174652 1.376667 3.042863 4.136445 5.062606 6.441845 2.364825 2.285362 1.393141 3.245962 3.618819 0.000000 3.408648 3.593477 4.322579 2.420869 3.188585 4.511915 2.640300 3.721801 1.384245 3.355677 3.199384 2.405682 0.000000 4.753407 2.449083 4.218726 3.691188 4.987508 5.981786 3.698488 3.621196 2.441122 4.467449 4.864364 1.386318 2.838547 0.000000 2.647670 4.091997 5.189454 1.414942 2.997639 3.768783 3.846058 4.634778 2.374115 4.523861 4.529642 2.722256 1.395323 2.410856 0.000000 3.516570 3.680374 5.172574 2.406838 4.027745 4.656751 4.274379 4.620441 2.784287 4.991216 5.225973 2.377676 2.445438 1.398015 1.390141 0.000000 8.253870 2.940334 1.445932 7.701904 7.583115 9.657516 3.760777 2.386734 4.383684 4.820263 4.137081 3.969905 5.638354 4.965452 6.356102 6.099621 0.000000 8.729013 4.287900 2.394819 8.444949 7.897791 10.154938 4.809894 3.677341 5.390754 6.014559 4.774832 5.107008 6.491109 5.998600 7.191323 7.002518 1.513208 0.000000 1.784755 6.661040 7.319531 2.701498 2.665374 2.675710 6.689266 7.260289 5.295741 7.661697 6.963927 5.391398 4.345464 4.629163 3.283859 3.464283 8.297225 8.679317 0.000000 7.857330 2.052151 2.055025 6.901011 7.354861 9.095406 2.232107 1.092231 3.257315 2.583681 3.199096 3.126971 4.616448 4.414605 5.549515 5.491990 2.554579 3.948744 8.300901 0.000000 7.714024 3.784580 3.856526 6.659180 7.186071 8.683273 2.177401 2.819749 3.450392 1.093679 2.745212 4.127225 4.363048 5.417259 5.581777 6.036124 4.833956 5.980706 8.659513 2.531519 0.000000 6.992953 2.925254 4.062152 5.693619 6.784243 7.950559 2.189797 2.705697 2.726896 1.093308 3.480993 3.061526 3.638307 4.137041 4.558195 4.779913 5.006352 6.353436 7.788505 2.619601 1.774969 0.000000 6.355900 4.046065 4.548329 5.226014 5.974689 7.167042 2.172307 3.472334 2.765532 1.092479 2.777908 3.777280 3.167101 4.846311 4.362213 5.077054 5.781699 6.889226 7.493884 3.661563 1.775647 1.772189 0.000000 5.747847 3.874802 2.538730 5.471089 4.705029 6.954802 2.183111 2.865549 2.781842 3.484313 1.090261 3.708225 3.325162 4.830893 4.508177 5.153464 3.897799 4.254688 6.500909 3.664191 3.769475 4.338475 3.765184 0.000000 7.134709 4.207682 2.905915 6.598381 6.183878 8.228963 2.170684 2.847422 3.487755 2.784275 1.092850 4.409822 4.255526 5.732578 5.591421 6.224952 4.088456 4.658823 8.039666 3.130700 2.558449 3.776834 3.164453 1.773645 0.000000 5.690503 4.491160 3.817856 5.190845 4.770534 6.647146 2.153913 3.518390 2.846184 2.721968 1.093058 4.139070 3.047954 5.264007 4.425101 5.365908 5.221303 5.831749 6.843219 4.102534 3.031125 3.741949 2.526961 1.770387 1.769930 0.000000 3.397450 4.463498 4.847235 2.648548 2.956297 4.302906 2.965790 4.308466 2.163744 3.509332 3.087845 3.401060 1.082558 3.920833 2.157386 3.419758 6.247994 7.003764 4.691375 5.145051 4.419337 4.013277 3.038351 3.285968 4.118091 2.578495 0.000000 5.578169 2.745238 4.648041 4.571556 5.898461 6.784592 4.517382 4.120823 3.422252 5.237498 5.739814 2.158517 3.921069 1.082589 3.400679 2.167514 5.104564 6.144419 5.172308 4.787122 6.115964 4.770103 5.726373 5.674067 6.528521 6.237973 5.003400 0.000000 3.565196 4.595415 6.142517 2.609625 4.385051 4.546383 5.356373 5.640245 3.866619 6.031453 6.288095 3.372576 3.413302 2.163070 2.141548 1.082837 6.974114 7.825340 3.125752 6.491434 7.085100 5.752960 6.078660 6.165403 7.297324 6.395089 4.293939 2.515161 0.000000 8.194376 2.644755 2.081415 7.579408 7.690607 9.612649 4.146302 2.681099 4.460991 5.175147 4.801609 3.714823 5.706473 4.480246 6.208377 5.718639 1.094186 2.163243 8.049826 2.895099 5.340920 5.155448 6.147477 4.562923 4.920019 5.844798 6.466881 4.409691 6.493305 0.000000 9.066959 3.325441 2.075356 8.396585 8.403568 10.434052 4.008819 2.604119 4.885806 4.768063 4.423374 4.526183 6.213041 5.615830 7.028715 6.802332 1.096511 2.167724 9.217354 2.292896 4.565542 4.909528 5.797662 4.408748 4.145802 5.501544 6.771797 5.739175 7.710829 1.776838 0.000000 9.691827 4.981943 3.347358 9.393495 8.905931 11.131802 5.770745 4.508597 6.344560 6.888359 5.820999 5.917155 7.483992 6.724079 8.117491 7.808306 2.144594 1.093237 9.527274 4.618799 6.797714 7.136605 7.818151 5.342026 5.640642 6.889964 8.046149 6.722715 8.575397 2.497927 2.503864 0.000000 8.984438 4.856081 2.656462 8.759133 8.018021 10.369473 4.861020 3.947153 5.649562 6.013015 4.517843 5.619939 6.700751 6.641266 7.556974 7.554811 2.159204 1.093166 9.106527 4.157131 5.842969 6.509471 6.827997 4.004586 4.215107 5.536827 7.057417 6.921406 8.440801 3.073144 2.511868 1.773349 0.000000 8.100881 4.414925 2.660261 7.976301 7.265789 9.540243 4.972196 3.995826 5.283453 6.337341 4.886915 4.986615 6.230990 5.710238 6.797691 6.592937 2.158749 1.093179 7.921037 4.514745 6.463909 6.693227 7.124016 4.172718 4.977077 5.875942 6.762592 5.863387 7.342398 2.507415 3.076799 1.772271 1.776845 0.000000 2.339550 7.525361 7.952441 3.631663 2.923298 2.942231 7.468066 8.036566 6.150431 8.516624 7.574394 6.302483 5.200164 5.605016 4.270741 4.510517 8.904565 9.125323 1.090563 9.103338 9.476683 8.722754 8.335071 7.006001 8.628066 7.432514 5.428023 6.119902 4.184518 8.699258 9.869680 9.962100 9.510406 8.288295 0.000000 2.359352 7.024037 7.972384 2.854343 3.557313 2.856809 7.236666 7.779662 5.768898 8.077942 7.680279 5.730947 4.816529 4.775529 3.564169 3.527635 8.910676 9.404364 1.088817 8.774167 9.121206 8.075081 7.891673 7.313938 8.765017 7.550558 5.234023 5.198703 2.891372 8.568037 9.797752 10.216169 9.898352 8.680878 1.800027 0.000000 2.363321 5.819967 6.440737 2.912132 2.849485 3.566420 6.070828 6.462108 4.698782 7.159500 6.410126 4.630453 3.982690 3.869224 2.990430 2.918198 7.331922 7.697552 1.089021 7.510332 8.128464 7.266220 7.138348 5.888337 7.459713 6.450046 4.511022 4.354239 2.706250 7.040595 8.279686 8.510275 8.185214 6.927793 1.794427 1.804265 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.745,.2902,-.5916;2.4073,.0886,1.5049;3.3063,.6093,-.5872;-2.9707,-.6154,.5583;-2.9102,.3576,-1.7916;-5.0626,-.3329,-.678;1.9406,-1.3917,-.336;3.0105,-.4427,.2785;.6825,-.8167,.2818;2.1744,-2.8176,.2042;1.9266,-1.3996,-1.8661;1.042,-.0003,1.3519;-.654,-1.0248,-.0124;.1112,.6243,2.1676;-1.5949,-.3872,.797;-1.2398,.4184,1.8729;4.4185,1.4322,-.167;4.6869,2.4484,-1.2557;-3.8588,1.9048,.1604;3.9218,-.955,.5948;3.1115,-3.2216,-.189;2.2251,-2.8235,1.2963;1.3554,-3.471,-.1055;1.7064,-.4124,-2.2729;2.8912,-1.7321,-2.2575;1.1595,-2.0952,-2.2159;-.9714,-1.6572,-.8317;.4167,1.2499,2.9967;-2.015,.8837,2.4687;4.1673,1.9239,.7777;5.2891,.7867,-.0006;5.5278,3.0844,-.9665;4.9371,1.9528,-2.1974;3.8134,3.0859,-1.4159;-4.4099,2.5327,-.5405;-4.3936,1.7984,1.1029;-2.8484,2.2834,.3077; 0.6551293 0.1701288 0.1663756 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= 911 RedAO= T EigKep= 1.71D-06 NBF= 911 NBsUse= 907 1.00D-06 EigRej= 9.64D-07 NBFU= 907 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= 1000 1000 1000 1000 1000 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.80444011109 -1280.85784702999 -0.053406918898 -1280.90747290746 -0.049625877469 -1280.91291988320 -0.005446975744 -1280.91306271616 -0.000142832955 -1280.91307439053 -0.000011674368 -1280.91307614391 -0.000001753378 -1280.91307629025 -0.000000146343 -1280.91307630206 -0.000000011809 -1280.91307630212 -0.000000000064 -1280.91307630229 -0.000000000171 -1280.91307630233 -0.000000000041 -1280.91307630 12 1.276233319237e+03 -6.371925298420e+03 2.133037549910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244597457 LenY= 4243545807 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. PT27465.800S 2022-11-14T23:08:20.000 -89.07917 -19.19362 -19.15958 -19.14630 -19.14629 -19.14114 -10.27612 -10.24268 -10.23523 -10.21382 -10.21030 -10.19771 -10.18690 -10.18668 -10.18473 -10.18285 -10.15770 -10.15518 -10.15503 -8.13404 -6.09890 -6.09597 -6.09508 -1.15439 -1.09207 -1.06067 -1.03194 -1.03007 -0.87021 -0.82642 -0.78930 -0.76504 -0.75612 -0.74300 -0.68944 -0.67897 -0.66350 -0.63479 -0.61460 -0.59020 -0.57270 -0.54976 -0.52666 -0.51879 -0.51211 -0.50572 -0.50141 -0.47387 -0.46596 -0.45462 -0.44802 -0.44526 -0.44274 -0.43843 -0.43348 -0.41772 -0.40930 -0.40191 -0.39294 -0.38927 -0.38720 -0.37913 -0.37194 -0.36051 -0.36016 -0.35461 -0.35005 -0.34972 -0.34616 -0.33730 -0.33224 -0.32703 -0.31700 -0.28814 -0.26551 -0.23356 -0.02725 -0.01996 0.00039 0.01126 0.01881 0.02123 0.02344 0.02956 0.03270 0.03788 0.04152 0.04502 0.05070 0.05167 0.05439 0.05699 0.06097 0.06547 0.06933 0.07112 0.07619 0.07836 0.08213 0.08466 0.08865 0.09272 0.09431 0.10153 0.10420 0.10470 0.10816 0.11534 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0.59964 0.60440 0.61004 0.61214 0.61481 0.62127 0.62364 0.62930 0.63885 0.64277 0.64754 0.65131 0.65683 0.65880 0.67140 0.67375 0.67845 0.68314 0.68879 0.69450 0.69662 0.70686 0.70803 0.71445 0.72007 0.72462 0.72677 0.72955 0.73236 0.73735 0.74816 0.75056 0.76037 0.76176 0.76385 0.77701 0.78151 0.78469 0.79365 0.79423 0.80649 0.81904 0.82381 0.82623 0.83111 0.83795 0.84358 0.85126 0.85386 0.86422 0.86710 0.87236 0.87949 0.88457 0.88951 0.89739 0.90299 0.90657 0.91000 0.91507 0.92555 0.92949 0.93248 0.93756 0.94192 0.94729 0.95875 0.96029 0.96390 0.97750 0.98029 0.99207 0.99242 0.99609 1.00401 1.00819 1.01241 1.01933 1.02241 1.02434 1.04212 1.04247 1.04548 1.05557 1.05843 1.06364 1.07318 1.07512 1.08232 1.08863 1.09024 1.09531 1.10213 1.10960 1.11770 1.12469 1.12870 1.13091 1.13468 1.13899 1.14077 1.14832 1.15266 1.15653 1.16146 1.16783 1.17164 1.17313 1.17956 1.18723 1.19529 1.19960 1.20017 1.20362 1.21046 1.21933 1.22464 1.22951 1.24017 1.24528 1.25093 1.25685 1.26222 1.26901 1.27423 1.27734 1.28650 1.29084 1.29528 1.30044 1.30311 1.30867 1.31574 1.31994 1.32309 1.32831 1.34018 1.34409 1.34911 1.35274 1.35364 1.35831 1.36575 1.36752 1.37835 1.38655 1.39398 1.39775 1.40194 1.41155 1.41607 1.42535 1.42654 1.43455 1.43863 1.44925 1.45411 1.46041 1.46286 1.47283 1.47683 1.47982 1.49387 1.49682 1.50101 1.50684 1.51248 1.51947 1.52376 1.52958 1.53936 1.54483 1.55438 1.56209 1.56737 1.57165 1.57591 1.59053 1.59206 1.59986 1.60932 1.62030 1.62362 1.63011 1.64028 1.65053 1.65488 1.66587 1.67139 1.69012 1.69889 1.70934 1.72219 1.72501 1.73512 1.74795 1.75856 1.77359 1.77510 1.78160 1.79440 1.81285 1.82045 1.82910 1.84965 1.85584 1.86383 1.88483 1.89294 1.90943 1.91385 1.91787 1.92472 1.93310 1.94233 1.95334 1.97287 1.98143 1.98860 1.99222 2.00487 2.01235 2.02758 2.03260 2.04613 2.04788 2.06613 2.07968 2.09309 2.10295 2.11273 2.11647 2.12843 2.13689 2.14355 2.15246 2.16206 2.16591 2.17278 2.17935 2.18177 2.19385 2.19884 2.20182 2.21619 2.21971 2.22712 2.23129 2.24145 2.25770 2.26992 2.27951 2.28633 2.28894 2.30498 2.32137 2.32968 2.35533 2.35923 2.38199 2.39386 2.41039 2.42187 2.42726 2.44974 2.46149 2.47546 2.48508 2.50585 2.51873 2.52721 2.55765 2.57343 2.60440 2.61738 2.62844 2.66708 2.67944 2.68285 2.70740 2.72757 2.74050 2.76877 2.79519 2.80152 2.81337 2.82365 2.83610 2.84123 2.85085 2.86261 2.86660 2.87865 2.88565 2.89213 2.90344 2.91142 2.92368 2.92826 2.94027 2.94916 2.95405 2.96143 2.96955 2.97664 2.99347 2.99531 3.01100 3.01556 3.01974 3.03351 3.04541 3.04942 3.06281 3.07443 3.08836 3.10210 3.10464 3.11146 3.12277 3.13340 3.14378 3.14868 3.14975 3.16290 3.17809 3.18585 3.19106 3.19832 3.20384 3.21487 3.22575 3.23672 3.24899 3.26146 3.26611 3.26982 3.28115 3.29086 3.29898 3.31260 3.31360 3.32465 3.33272 3.34179 3.34749 3.35486 3.35575 3.36732 3.37649 3.38071 3.39186 3.40193 3.42002 3.42334 3.43563 3.44475 3.45870 3.46476 3.46691 3.47993 3.48198 3.49384 3.49814 3.51684 3.52154 3.52619 3.53748 3.54672 3.56235 3.56462 3.57166 3.57742 3.58136 3.59863 3.60448 3.61825 3.63221 3.63654 3.65146 3.66167 3.67040 3.68089 3.68222 3.68869 3.69486 3.70015 3.71998 3.72498 3.73814 3.74747 3.76957 3.77766 3.78831 3.79944 3.80470 3.82116 3.84916 3.85733 3.87060 3.87807 3.89076 3.90056 3.91532 3.92226 3.93907 3.95336 3.95808 3.96558 3.97314 3.98843 4.00288 4.00847 4.03228 4.05633 4.07096 4.09994 4.10953 4.12389 4.14197 4.14846 4.20415 4.21827 4.23653 4.25200 4.26268 4.28802 4.29140 4.30197 4.31725 4.31880 4.32334 4.33596 4.34459 4.34951 4.35658 4.36543 4.37046 4.37975 4.38667 4.39440 4.40183 4.40665 4.41708 4.42344 4.42623 4.43960 4.44315 4.45730 4.46304 4.47884 4.49326 4.50593 4.51500 4.52226 4.53665 4.54454 4.55343 4.56431 4.56815 4.58181 4.59248 4.60266 4.60897 4.62008 4.62513 4.64038 4.64217 4.64934 4.66354 4.67319 4.68260 4.71251 4.73655 4.74539 4.77993 4.80010 4.80463 4.82014 4.84125 4.86029 4.93453 4.94467 4.95453 4.98700 5.01020 5.01749 5.02458 5.03032 5.03894 5.04847 5.05907 5.09934 5.11096 5.12279 5.16904 5.19149 5.20512 5.22900 5.24226 5.26480 5.27858 5.29990 5.31213 5.31663 5.35108 5.36577 5.39206 5.40489 5.43528 5.44144 5.45785 5.47338 5.48905 5.50465 5.51501 5.51810 5.52918 5.54374 5.57793 5.60195 5.63014 5.63814 5.65314 5.66063 5.69451 5.70018 5.71104 5.71519 5.72070 5.75373 5.75930 5.79362 5.79695 5.81646 5.83849 5.85404 5.86758 5.87949 5.88205 5.88992 5.90677 5.93784 5.95959 5.96707 5.98656 5.99119 6.04716 6.06953 6.11567 6.18691 6.24073 6.38734 6.45147 6.46416 6.52480 6.63804 6.67279 6.69682 6.72370 6.86374 7.12424 7.16628 7.20008 7.21114 7.21633 7.22202 7.23402 7.25762 7.27629 7.28690 7.30922 7.32723 7.33423 7.35009 7.38104 7.39812 7.43232 7.44559 7.45764 7.46656 7.47596 7.51830 7.52118 7.53346 7.56627 7.57772 7.63944 7.67610 7.69537 7.70640 7.73760 7.74718 7.77374 7.80664 7.81561 7.83472 7.84248 7.84891 7.86780 7.88082 7.92788 7.97123 7.97415 8.02683 8.02804 8.08417 8.10956 8.15954 8.19014 8.20092 8.24144 8.25216 8.30222 8.31522 8.33153 8.39622 8.42253 8.46418 8.51139 8.60153 8.61914 8.76063 8.81814 9.05794 9.18952 9.39987 14.31043 14.31604 14.33868 14.37419 14.39741 14.40600 14.41375 14.44124 14.44919 14.46601 14.49102 14.50494 14.51655 14.54521 14.55811 14.57554 14.59713 14.62145 14.64516 14.74745 14.92093 14.96377 14.98291 15.13351 15.20860 17.76428 17.88230 18.06251 24.10011 24.17044 24.26353 24.35771 24.41515 24.42961 24.51629 24.57190 24.98049 25.02165 25.41782 25.43978 25.82536 50.02715 50.14084 50.20048 50.29044 50.31583 190.18692 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 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.805357 -0.878324 -0.612627 -0.695404 -0.531076 -0.517493 -0.348563 0.708712 1.117689 -0.506836 -0.333066 0.004657 -0.303413 -0.253210 0.223962 -0.151914 0.034250 -0.492357 -0.386780 0.162696 0.160595 0.157629 0.158746 0.167111 0.160022 0.164794 0.177033 0.167537 0.170090 0.170822 0.156026 0.155717 0.152525 0.155826 0.205558 0.220838 0.252872 -0.00000 5.4316 3.2752 3.5613 7.2741 -122.8866 -106.8706 -125.5406 -20.4641 -14.4922 6.1449 -4.4540 11.5620 -7.1080 -20.4641 -14.4922 6.1449 185.7072 22.0460 14.3048 -17.2744 95.6335 42.6636 -5.0025 9.9335 -4.3511 -5.6361 -6870.5741 -1297.4460 -1076.1193 -291.8142 -195.1034 -45.0856 8.2963 -35.9969 36.5682 -1138.9731 -1349.6618 -390.4674 3.0827 10.6672 -15.7219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-307 APULGAR 2022-11-14T00:00:00.000 0 Single Point ethofumesate CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.9130763 RMSD=4.144e-09 Dipole=-2.2559688,1.7583797,-0.0942265 Quadrupole=-5.9212899,8.0623021,-2.1410122,17.2014062,3.1968737,8.1490748 PG=C01 [X(C13H18O5S1)] 0 3.6379460765 -0.0068300894 0.8580587647 0 -2.5294709256 0.9832667623 -0.9498391683 0 -3.416164722 -0.2522331491 0.8231742287 0 2.9054892377 0.168052391 -0.6166698554 0 2.827926452 -0.8936111839 1.6940404486 0 4.9988846485 -0.4061396473 0.5112053434 0 -1.91508302 -1.3370705501 -0.7587625826 0 -3.0646139119 -0.314043903 -0.5245755786 0 -0.7163486265 -0.4119116446 -0.712568753 0 -2.0571064582 -1.9256301755 -2.177521575 0 -1.865854643 -2.460268664 0.2792496116 0 -1.1582456082 0.9011194349 -0.8592623263 0 0.6380662911 -0.6801157999 -0.6137736531 0 -0.2939084657 1.9830659442 -0.9239949755 0 1.5116402257 0.4067276583 -0.6644227918 0 1.074801307 1.7169112077 -0.8227943384 0 -4.5943267585 0.5403441688 1.0960727564 0 -4.9109500535 0.4165584003 2.5705984427 0 3.617377979 1.6468210902 1.5291513195 0 -3.943371831 -0.490728747 -1.1487032568 0 -2.9533367749 -2.5493488004 -2.2398054018 0 -2.1320667892 -1.1344459835 -2.9283414375 0 -1.1861730088 -2.5416967137 -2.4129941645 0 -1.7086048326 -2.0729487153 1.2861879624 0 -2.7947375061 -3.0358957268 0.266941097 0 -1.0425765676 -3.1377692646 0.0384565724 0 1.0189878146 -1.6876168878 -0.505275388 0 -0.6626441491 2.9938571994 -1.0437222843 0 1.8005647859 2.519671746 -0.8599164198 0 -4.4009381474 1.5814796326 0.820607697 0 -5.4193995539 0.1663167169 0.4782582047 0 -5.8020019117 1.004401998 2.8064682718 0 -5.1030700011 -0.625033024 2.8411340674 0 -4.0825249903 0.78986312 3.1783787642 0 4.137307971 1.5970104117 2.4865019133 0 4.1370013907 2.2989543 0.8289821466 0 2.5790968743 1.9448633036 1.6673891253