Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization bentazon CONF2 octanol EM64L-G16RevC.01 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 63 63 432 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H12N2O3S)] C1[X(C10H12N2O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 228.1835999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8674,-1.3408,-.1912;-.6321,-1.4853,-1.6096;-1.8954,-2.1319,.4385;-.2752,2.3645,-.109;-1.1204,.2832,.1487;.5186,-1.5466,.6773;-2.5367,.7364,.237;-.07,1.1739,-.0114;1.3041,.6226,.0053;1.5789,-.6964,.3757;-3.0464,1.3222,-1.0705;-2.7555,1.6389,1.4404;2.369,1.475,-.2916;2.8915,-1.1437,.4747;3.6731,1.0318,-.2065;3.9299,-.2779,.1885;-3.1082,-.1693,.4329;.7359,-2.5129,.91;-4.1197,1.4946,-.9845;-2.576,2.2716,-1.3181;-2.8933,.6328,-1.9018;-3.8291,1.7455,1.5973;-2.34,2.6353,1.3106;-2.335,1.1975,2.3441;2.1644,2.4955,-.5857;3.0897,-2.1674,.7673;4.4892,1.701,-.4416;4.9498,-.6315,.2638; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011673/Gau-690.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011673/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bentazon CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.445 1.442 1.6784 1.6485 1.2121 1.4896 1.3865 1.3921 1.0174 1.5207 1.52 1.0887 1.4807 1.3973 1.3959 1.3903 1.0905 1.088 1.0908 1.0903 1.0873 1.0901 1.38 1.0815 1.3819 1.0831 1.3919 1.0813 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 119.3313 108.6718 111.58 109.5671 107.5071 98.0948 116.7241 118.944 122.1233 116.7441 114.7468 117.8321 112.6409 111.3666 104.8731 113.8129 107.4126 106.0142 120.7972 121.5841 117.559 122.4729 118.5689 118.8672 118.955 120.4788 120.5461 108.845 112.7597 111.3912 107.7875 107.3525 108.5027 108.2868 113.2444 111.1292 107.6841 107.4615 108.8174 120.7751 119.3204 119.9035 119.5458 119.745 120.7074 119.6073 120.0771 120.3151 120.6412 119.2789 120.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 96.7438 -66.7421 -35.2368 161.2773 -147.1393 49.3748 57.9195 -85.9764 -169.4606 46.6435 -55.9089 160.1951 -95.2899 135.4436 21.2134 67.6298 -61.6368 -175.867 161.2607 -21.5062 -1.2947 175.9384 34.9236 -146.6945 177.6844 -3.9337 171.6627 -68.7839 53.4886 -60.3445 59.2089 -178.5186 56.6842 176.2376 -61.4899 -166.6131 74.0378 -48.8051 64.7425 -54.6066 -177.4495 -53.0952 -172.4442 64.7129 167.147 -9.3426 -10.063 173.4474 3.27 -175.1107 179.7496 1.3688 175.8464 -3.7981 -0.7721 179.5834 -179.1133 1.3681 -0.7573 179.7241 -0.4286 179.8352 179.2139 -0.5224 -0.4701 -179.7984 179.0438 -0.2845 1.0622 -179.6149 -179.2022 0.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 A 432 A 686 448 1335.9815112349 28 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= 432 RedAO= T EigKep= 1.35D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.87D-07 NBFU= 431 Berny optimization. local minimum Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00345 0.00524 0.00609 0.00822 0.01372 0.01731 0.01837 0.02066 0.02224 0.02234 0.02261 0.02271 0.02280 0.02301 0.02474 0.04310 0.04712 0.05032 0.05525 0.05551 0.05878 0.05928 0.06251 0.10192 0.11608 0.12330 0.14064 0.14879 0.15387 0.15970 0.15992 0.15998 0.16000 0.16002 0.16024 0.16036 0.16136 0.16250 0.18145 0.20266 0.21526 0.22002 0.22486 0.22921 0.24316 0.24819 0.25166 0.29834 0.30400 0.32596 0.32818 0.34351 0.34751 0.34771 0.34816 0.35018 0.35202 0.35331 0.35639 0.35761 0.35801 0.35866 0.36259 0.36542 0.37982 0.42029 0.43053 0.44719 0.45527 0.46278 0.47573 0.47998 0.49903 0.52423 0.78986 0.99103 1.00965 -3.74157663e-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 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 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 2.76245 2.75184 3.21229 3.15385 2.30898 2.85390 2.65151 2.66199 1.92489 2.88738 2.88679 2.05986 2.80496 2.65424 2.64968 2.63711 2.06628 2.05974 2.06522 2.06629 2.05874 2.06492 2.61978 2.04607 2.62459 2.04905 2.64340 2.04708 2.04862 2.05898 1.91065 1.96087 1.91424 1.87424 1.71320 2.01694 2.09696 2.12370 2.04400 1.95579 2.04280 1.95032 1.92779 1.82166 1.99339 1.89048 1.86981 2.09167 2.13264 2.05813 2.14083 2.06761 2.07408 2.07963 2.09714 2.10563 1.89775 1.94792 1.93578 1.89348 1.88678 1.90068 1.89225 1.95303 1.93182 1.89337 1.88846 1.90341 2.10723 2.06795 2.10799 2.08565 2.08613 2.11140 2.08857 2.09628 2.09834 2.10508 2.08221 2.09583 1.57281 -1.25437 -0.71188 2.74413 -2.66369 0.79232 1.05997 -1.37202 -2.93143 0.91977 -0.94763 2.90356 -1.71751 2.32610 0.32171 1.10441 -1.13516 -3.13955 2.86342 -0.31873 0.05584 -3.12631 0.64093 -2.54285 3.03753 -0.14625 3.01516 -1.17998 0.94274 -1.06383 1.02421 -3.13626 1.01801 3.10605 -1.05441 -2.97337 1.22236 -0.90462 1.09393 -0.99353 -3.12050 -0.99954 -3.08699 1.06921 2.92460 -0.17721 -0.17542 3.00596 0.01109 -3.08811 3.11275 0.01356 3.09254 -0.04363 -0.01082 3.13619 -3.10162 0.04123 -0.00284 3.14000 -0.00256 3.14036 3.13349 -0.00677 -0.01086 -3.14030 3.12946 0.00002 0.01359 -3.14025 -3.12933 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00028 0.00037 0.00035 0.00037 -0.00016 -0.00015 -0.00016 -0.00014 -0.00013 -0.00014 -0.00024 -0.00023 -0.00024 0.00013 0.00012 0.00018 0.00017 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00004 -0.00002 -0.00000 0.00004 0.00006 0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00002 0.00005 -0.00008 0.00001 -0.00006 0.00003 -0.00005 0.00007 0.00003 0.00002 0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00036 -0.00006 -0.00043 -0.00013 -0.00036 -0.00006 0.00020 0.00005 0.00009 -0.00006 0.00013 -0.00003 0.00021 0.00018 0.00021 -0.00007 -0.00011 -0.00008 -0.00006 -0.00006 0.00026 0.00025 -0.00007 -0.00009 0.00010 0.00008 -0.00015 -0.00015 -0.00015 -0.00008 -0.00009 -0.00008 -0.00015 -0.00015 -0.00015 0.00026 0.00025 0.00026 0.00018 0.00017 0.00018 0.00024 0.00023 0.00024 0.00013 0.00012 0.00014 0.00013 -0.00006 -0.00003 -0.00005 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00004 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00014 -0.00000 0.00010 0.00007 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00005 0.00000 -0.00002 0.00001 -0.00018 0.00004 -0.00008 0.00023 0.00015 0.00015 0.00004 -0.00004 -0.00006 0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00089 -0.00017 -0.00085 -0.00013 -0.00082 -0.00010 0.00032 -0.00040 0.00029 -0.00043 0.00029 -0.00043 0.00042 0.00035 0.00042 -0.00029 -0.00036 -0.00029 -0.00016 -0.00021 0.00062 0.00057 -0.00023 -0.00024 0.00053 0.00052 0.00017 0.00015 0.00017 0.00020 0.00017 0.00020 0.00022 0.00019 0.00022 0.00010 0.00010 0.00010 0.00004 0.00003 0.00004 -0.00000 -0.00001 0.00000 0.00026 0.00024 0.00032 0.00029 -0.00004 -0.00003 -0.00002 -0.00000 0.00002 0.00003 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 2.76242 2.75182 3.21231 3.15371 2.30898 2.85400 2.65157 2.66196 1.92487 2.88736 2.88680 2.05987 2.80499 2.65424 2.64968 2.63713 2.06629 2.05974 2.06522 2.06630 2.05874 2.06492 2.61979 2.04607 2.62459 2.04905 2.64342 2.04708 2.04862 2.05895 1.91066 1.96092 1.91425 1.87422 1.71320 2.01676 2.09700 2.12362 2.04423 1.95594 2.04295 1.95036 1.92775 1.82159 1.99344 1.89049 1.86979 2.09168 2.13262 2.05813 2.14084 2.06760 2.07408 2.07963 2.09713 2.10564 1.89774 1.94794 1.93580 1.89346 1.88678 1.90068 1.89226 1.95303 1.93181 1.89337 1.88846 1.90341 2.10723 2.06795 2.10800 2.08564 2.08613 2.11141 2.08857 2.09628 2.09833 2.10508 2.08222 2.09583 1.57192 -1.25454 -0.71273 2.74400 -2.66451 0.79222 1.06029 -1.37242 -2.93113 0.91934 -0.94734 2.90313 -1.71710 2.32645 0.32213 1.10411 -1.13552 -3.13984 2.86326 -0.31894 0.05647 -3.12574 0.64070 -2.54309 3.03806 -0.14573 3.01534 -1.17984 0.94291 -1.06364 1.02438 -3.13606 1.01823 3.10624 -1.05419 -2.97327 1.22245 -0.90452 1.09397 -0.99349 -3.12046 -0.99954 -3.08700 1.06921 2.92486 -0.17697 -0.17511 3.00625 0.01105 -3.08814 3.11273 0.01355 3.09255 -0.04360 -0.01082 3.13620 -3.10159 0.04124 -0.00283 3.13999 -0.00255 3.14037 3.13348 -0.00678 -0.01087 -3.14031 3.12947 0.00002 0.01359 -3.14024 -3.12934 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001605 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.802731e-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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4618 1.4562 1.6999 1.6689 1.2219 1.5102 1.4031 1.4087 1.0186 1.5279 1.5276 1.09 1.4843 1.4046 1.4021 1.3955 1.0934 1.09 1.0929 1.0934 1.0894 1.0927 1.3863 1.0827 1.3889 1.0843 1.3988 1.0833 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 117.971 109.4719 112.3493 109.6781 107.3861 98.159 115.5619 120.1467 121.679 117.1128 112.0586 117.0439 111.7449 110.4542 104.3732 114.2129 108.3165 107.1321 119.8438 122.1913 117.9222 122.6608 118.4651 118.8358 119.1542 120.1572 120.6439 108.7331 111.6075 110.9123 108.4887 108.1044 108.9007 108.418 111.9003 110.685 108.4822 108.2007 109.0575 120.7356 118.4845 120.7791 119.4988 119.5267 120.9745 119.6662 120.1079 120.2258 120.612 119.302 120.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 90.1151 -71.8702 -40.7876 157.2272 -152.6179 45.3968 60.7319 -78.6109 -167.9584 52.6988 -54.2954 166.3618 -98.4063 133.2758 18.4327 63.2779 -65.04 -179.8831 164.062 -18.2619 3.1995 -179.1243 36.7226 -145.6944 174.0374 -8.3796 172.7561 -67.608 54.015 -60.9531 58.6828 -179.6943 58.3278 177.9637 -60.4134 -170.3615 70.0359 -51.831 62.6778 -56.9249 -178.7917 -57.2692 -176.8718 61.2614 167.5673 -10.1533 -10.0509 172.2286 0.6352 -176.9357 178.3476 0.7767 177.1893 -2.5001 -0.62 179.6906 -177.7095 2.3624 -0.163 179.909 -0.1465 179.9296 179.5358 -0.3882 -0.6221 -179.9261 179.3049 0.0009 0.7785 -179.923 -179.2977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0314091925 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8674,-1.3408,-.1912;-.6321,-1.4853,-1.6096;-1.8954,-2.1319,.4385;-.2752,2.3645,-.109;-1.1204,.2832,.1487;.5186,-1.5465,.6773;-2.5367,.7364,.237;-.07,1.1739,-.0113;1.3041,.6226,.0053;1.5789,-.6964,.3757;-3.0464,1.3222,-1.0705;-2.7555,1.6389,1.4404;2.369,1.475,-.2916;2.8915,-1.1436,.4747;3.6731,1.0318,-.2065;3.9299,-.2779,.1885;-3.1082,-.1693,.4329;.7359,-2.5129,.9099;-4.1197,1.4946,-.9845;-2.576,2.2716,-1.3181;-2.8933,.6328,-1.9018;-3.8291,1.7455,1.5973;-2.34,2.6353,1.3106;-2.335,1.1975,2.3441;2.1644,2.4955,-.5857;3.0897,-2.1674,.7673;4.4892,1.701,-.4416;4.9498,-.6315,.2638; 0.000000 1.444959 0.000000 1.442049 2.491756 0.000000 3.753204 4.147290 4.810718 0.000000 1.678420 2.541235 2.553001 2.261066 0.000000 1.648470 2.560768 2.495432 4.067523 2.512718 0.000000 2.699039 3.460221 2.946071 2.807961 1.489639 3.839335 0.000000 2.644197 3.153044 3.803063 1.212120 1.386466 2.867293 2.517492 0.000000 2.934123 3.286385 4.244153 2.354059 2.452394 2.402930 3.849509 1.480664 0.000000 2.592480 3.074493 3.759787 3.611344 2.880541 1.392140 4.360093 2.523200 1.397324 0.000000 3.551480 3.741861 3.941220 3.112922 2.505109 4.898341 1.520689 3.162761 4.535872 5.249760 0.000000 3.886563 4.855008 3.995293 3.013089 2.485835 4.631251 1.520015 3.087952 4.424090 5.037222 2.547441 0.000000 4.290978 4.416683 5.632789 2.795762 3.713472 3.673195 4.989027 2.473382 1.395879 2.405061 5.473246 5.411665 0.000000 3.822514 4.108194 4.888062 4.761964 4.270590 2.415420 5.749507 3.791804 2.420734 1.390257 6.612677 6.368931 2.778065 0.000000 5.122976 5.180653 6.436904 4.168282 4.864559 4.168909 6.232582 3.750815 2.413305 2.776880 6.781021 6.663824 1.379975 2.409882 0.000000 4.928217 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5.562626 4.485130 3.990568 3.401978 5.530476 2.130512 4.128603 5.490481 6.058171 2.812320 1.090256 6.485117 7.400939 7.748883 8.141265 2.354139 6.280534 2.610227 3.216611 3.789155 0.000000 4.498188 5.331420 4.866715 2.520370 2.893039 5.104967 2.190261 3.006085 4.362897 5.228032 2.809472 1.087323 5.107649 6.507570 6.405488 7.004122 3.037481 6.010451 3.120276 2.664278 3.825678 1.758165 0.000000 3.876202 5.072367 3.861328 3.409153 2.670340 4.295481 2.166410 3.267867 4.363935 4.772849 3.490172 1.090096 5.399162 6.024298 6.529148 6.787641 2.473612 5.025357 3.788558 3.824058 4.319519 1.757900 1.770655 0.000000 4.905511 4.971471 6.240544 2.489191 4.027813 4.543325 5.086383 2.658733 2.144017 3.384529 5.363214 5.389203 1.081547 3.859606 2.135937 3.377573 5.994911 5.418594 6.375795 4.801900 5.548110 6.422582 4.889320 5.523834 0.000000 4.154607 4.468463 4.996136 5.712227 4.910582 2.646599 6.353773 4.664182 3.399057 2.144756 7.294361 7.007661 3.861109 1.083070 3.394678 2.147375 6.520665 2.383334 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1.510218 3.909247 0.000000 2.693321 3.270111 3.847166 1.221861 1.403116 2.891945 2.544628 0.000000 2.988799 3.418727 4.293121 2.372463 2.474363 2.425879 3.886148 1.484323 0.000000 2.629185 3.156116 3.801651 3.636826 2.907672 1.408663 4.415438 2.535002 1.404565 0.000000 3.591207 3.726372 4.069217 3.065253 2.514977 4.936265 1.527937 3.135232 4.495174 5.234284 0.000000 3.888976 4.849766 3.978482 3.023069 2.495360 4.704923 1.527622 3.124984 4.488116 5.122892 2.565696 0.000000 4.354398 4.569028 5.690305 2.817683 3.738841 3.701297 5.020753 2.480559 1.402148 2.416303 5.406569 5.482381 0.000000 3.855254 4.174250 4.930403 4.795393 4.302575 2.430407 5.810860 3.808890 2.432760 1.395500 6.586437 6.476776 2.792295 0.000000 5.183561 5.318722 6.495930 4.198091 4.896033 4.196608 6.275786 3.764375 2.423803 2.788392 6.715256 6.757522 1.386327 2.421637 0.000000 4.976475 5.151153 6.171298 5.010875 5.116590 3.695252 6.602817 4.278066 2.795300 2.405230 7.219779 7.177817 2.407958 1.388875 1.398829 0.000000 2.591486 3.362903 2.353630 3.846599 2.070316 3.964400 1.090029 3.376533 4.541403 4.777565 2.137656 2.121985 5.798095 6.146522 6.963170 7.105676 0.000000 2.258281 3.002228 2.723170 5.117877 3.473710 1.018606 4.737636 3.907352 3.327861 2.080068 5.773699 5.550684 4.492300 2.594727 4.753362 3.975774 4.616967 0.000000 4.428356 4.586529 4.625329 3.989719 3.445097 5.850969 2.145529 4.160295 5.555958 6.261120 1.093429 2.809020 6.468112 7.628936 7.790870 8.296260 2.440004 6.639940 0.000000 4.176559 4.265353 4.884997 2.503837 2.847069 5.295470 2.179259 2.957798 4.325506 5.312494 1.089965 2.834186 4.989410 6.610168 6.343421 7.042978 3.058610 6.217949 1.771861 0.000000 3.344744 3.071217 3.923865 3.559054 2.732246 4.812137 2.172787 3.390567 4.530173 5.131612 1.092867 3.507507 5.454477 6.418680 6.670990 7.084949 2.485973 5.561920 1.769920 1.775979 0.000000 4.664594 5.544640 4.523542 3.969717 3.425936 5.641708 2.141197 4.156439 5.551402 6.161123 2.817757 1.093436 6.538861 7.527233 7.832129 8.258088 2.409807 6.428500 2.619183 3.195762 3.803062 0.000000 4.462530 5.324643 4.820561 2.468146 2.847351 5.096668 2.182203 2.969281 4.343703 5.225310 2.825421 1.089438 5.099496 6.524552 6.416136 7.026196 3.048750 6.027547 3.160364 2.658459 3.829902 1.771367 0.000000 3.856994 5.059890 3.763725 3.475112 2.686941 4.388598 2.169537 3.352306 4.494754 4.917571 3.505463 1.092706 5.555257 6.206226 6.717067 6.988745 2.469809 5.152127 3.803742 3.827119 4.326886 1.770874 1.777154 0.000000 4.961623 5.127926 6.287601 2.491978 4.035893 4.564153 5.090260 2.650086 2.141591 3.391218 5.269182 5.427182 1.082734 3.874928 2.151849 3.396364 5.999987 5.432037 6.282989 4.652797 5.416747 6.429547 4.859383 5.648299 0.000000 4.170099 4.493693 5.027131 5.744288 4.939421 2.652172 6.417738 4.680179 3.410411 2.148164 7.277338 7.118509 3.876563 1.084313 3.409323 2.157504 6.593712 2.379829 8.283572 7.422534 7.051449 8.132855 7.288672 6.753330 4.959149 0.000000 6.230082 6.291444 7.561239 4.853137 5.848782 5.279867 7.164496 4.624947 3.404786 3.871643 7.495257 7.579438 2.145234 3.401799 1.083267 2.157736 7.916339 5.820545 8.559388 7.008583 7.466871 8.641254 7.127190 7.582683 2.483812 4.304249 0.000000 5.923828 6.039921 7.062856 6.072700 6.176948 4.566723 7.671017 5.362013 3.879377 3.385232 8.288950 8.239488 3.391080 2.139622 2.156890 1.084082 8.140122 4.671410 9.367539 8.111458 8.118198 9.321452 8.087219 8.008995 4.295620 2.477537 2.487546 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7551,1.4606,.1626;-.5821,1.6454,1.6023;-1.703,2.3239,-.5278;-.4527,-2.3312,.0278;-1.1237,-.1673,-.1596;.6911,1.5445,-.6663;-2.5934,-.5145,-.1616;-.1338,-1.1531,-.029;1.2848,-.7164,-.0177;1.6769,.5945,-.335;-3.0318,-1.1287,1.167;-2.9409,-1.3582,-1.3868;2.2739,-1.6656,.2769;3.0276,.9434,-.3729;3.6168,-1.3231,.2438;3.9902,-.017,-.0901;-3.0979,.4446,-.2787;1.0004,2.5058,-.7995;-4.1195,-1.2404,1.1603;-2.5844,-2.1104,1.3224;-2.7622,-.4802,2.0043;-4.0291,-1.4447,-1.4493;-2.5179,-2.3602,-1.3234;-2.5837,-.8773,-2.3006;1.965,-2.673,.5257;3.31,1.9603,-.6214;4.3725,-2.0643,.4743;5.0385,.2578,-.1193; 0.8398213 0.4163708 0.3189092 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 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= 432 RedAO= T EigKep= 1.41D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.83D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 1.51985514e+00 4.54354604e-01 -1.04648887e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002656337 0.001139527 0.006272192 0.001216548 -0.003844380 -0.018206422 -0.011425259 -0.009807890 0.005122216 -0.005830608 0.016838890 -0.000886875 -0.004231431 0.001373875 0.002411153 0.001942288 -0.007147768 0.007366356 -0.007899639 -0.000025481 0.000880839 0.010163419 -0.005308452 -0.000800436 -0.001511112 0.002322220 -0.000337839 0.004851098 0.001208574 0.000083459 -0.001365376 0.001498262 -0.004543472 -0.000767670 0.003094351 0.004044753 0.000695382 0.005045591 -0.001905849 0.001539407 -0.004800405 0.001155308 0.003339909 0.002939950 -0.000909790 0.005007933 -0.001829110 0.000683545 0.000885850 -0.001647609 0.000007109 -0.001801305 -0.000750742 -0.000914891 -0.002148178 0.000238633 0.000773504 0.002378147 0.001301085 0.000867975 0.000937342 -0.001464572 -0.000929510 -0.002375139 0.000049341 -0.000095337 0.002017736 0.000944727 -0.001439105 0.001395370 -0.001126729 0.001217938 -0.001870700 0.000526693 0.000005886 -0.000409219 -0.001076296 0.000312388 0.001169646 0.000837415 -0.000303646 0.001439224 -0.000529700 0.000068552 0.018206422 0.004280596 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1121.87980241683 -1121.87980320610 -0.000000789268 -1121.87980320897 -0.000000002875 -1121.87980321392 -0.000000004943 -1121.87980321426 -0.000000000341 -1121.87980321429 -0.000000000032 -1121.87980321429 0.000000000002 -1121.87980321429 -0.000000000001 -1121.87980321430 -0.000000000014 -1121.87980321 9 1.118378763714e+03 -5.284263256953e+03 1.719022641660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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) PT21443.300S Tue Apr 4 15:11:39 2023 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.819552 -0.159859 -0.305675 -0.336100 -0.067338 -0.485496 -0.376159 -0.169628 1.833182 -1.020585 -0.374871 -0.388552 -0.620989 -0.248237 -0.137642 -0.261339 0.216642 0.419702 0.162187 0.174823 0.159814 0.164913 0.175967 0.160745 0.170435 0.159102 0.164521 0.170885 -0.00000 -89.11829 -19.15555 -19.15160 -19.12095 -14.38533 -14.38331 -10.31222 -10.25243 -10.22961 -10.20754 -10.19540 -10.19493 -10.19314 -10.18496 -10.15940 -10.15862 -8.17760 -6.14032 -6.14011 -6.13928 -1.16842 -1.07423 -1.04667 -0.98970 -0.95276 -0.87490 -0.80523 -0.77952 -0.77005 -0.69903 -0.69245 -0.67980 -0.64276 -0.61661 -0.59461 -0.55695 -0.55156 -0.53013 -0.50826 -0.49251 -0.48477 -0.46732 -0.46297 -0.45658 -0.44997 -0.44466 -0.42500 -0.41134 -0.40408 -0.39586 -0.38333 -0.38242 -0.37338 -0.37159 -0.36557 -0.35814 -0.35525 -0.34371 -0.32932 -0.29454 -0.28820 -0.27774 -0.25252 -0.07133 -0.02926 -0.00543 0.01118 0.01277 0.01775 0.02330 0.03244 0.03402 0.03677 0.04225 0.04686 0.05240 0.05795 0.05920 0.06229 0.06456 0.07229 0.07863 0.08120 0.08481 0.08773 0.09310 0.09887 0.10606 0.11576 0.11765 0.11938 0.12331 0.12359 0.13159 0.13760 0.14060 0.15001 0.15213 0.15300 0.15643 0.15871 0.16313 0.17132 0.17371 0.17888 0.18286 0.19006 0.19418 0.19801 0.19973 0.20180 0.20358 0.20901 0.21129 0.21710 0.22176 0.22341 0.22697 0.23382 0.23733 0.24012 0.24764 0.24964 0.25247 0.25638 0.26426 0.26745 0.27042 0.27282 0.27543 0.28006 0.28523 0.28793 0.29555 0.30061 0.30184 0.30770 0.31293 0.31432 0.32383 0.32583 0.32763 0.33725 0.34172 0.34861 0.35931 0.36064 0.36207 0.37865 0.38458 0.38853 0.39732 0.40290 0.42309 0.42729 0.43326 0.44082 0.45104 0.45904 0.47907 0.48444 0.49150 0.51675 0.51914 0.52753 0.53296 0.53848 0.54469 0.55253 0.55583 0.56452 0.57532 0.58850 0.59230 0.60496 0.61852 0.62449 0.63218 0.64561 0.64994 0.65902 0.66612 0.66873 0.67324 0.68299 0.69426 0.69859 0.70414 0.71093 0.72732 0.73072 0.73693 0.74397 0.74691 0.76173 0.76664 0.77596 0.78937 0.80358 0.82268 0.83536 0.84072 0.85411 0.85450 0.86081 0.87397 0.87829 0.88084 0.90353 0.91315 0.91752 0.93882 0.94359 0.96107 0.98699 0.99149 0.99320 1.00497 1.02438 1.02668 1.03079 1.04393 1.06657 1.07800 1.08166 1.09875 1.10510 1.11719 1.12537 1.13969 1.15364 1.16808 1.17749 1.18955 1.19156 1.21002 1.22182 1.24121 1.25044 1.26169 1.28140 1.30139 1.30970 1.33345 1.35637 1.37580 1.42999 1.44221 1.45607 1.46786 1.47736 1.49178 1.49547 1.50802 1.51424 1.53402 1.54479 1.55510 1.55735 1.56060 1.56528 1.57439 1.59869 1.61095 1.61910 1.62453 1.63486 1.64687 1.65789 1.67501 1.68631 1.69006 1.71738 1.73753 1.74452 1.75547 1.75784 1.76275 1.77674 1.77953 1.80139 1.81489 1.84364 1.84696 1.87193 1.88350 1.90064 1.90722 1.91964 1.93031 1.93835 1.93953 1.95734 1.96832 1.99550 1.99952 2.01687 2.03129 2.05036 2.05353 2.06969 2.07772 2.10502 2.12555 2.17884 2.21187 2.21831 2.23454 2.24730 2.27738 2.29632 2.31853 2.34847 2.37126 2.38928 2.40199 2.42367 2.42894 2.45984 2.47706 2.49150 2.51104 2.52963 2.53305 2.54262 2.56125 2.58067 2.58746 2.60814 2.61378 2.64045 2.65571 2.67134 2.69637 2.69963 2.71300 2.72099 2.73284 2.74192 2.75864 2.76050 2.76875 2.77640 2.79471 2.80071 2.81258 2.81882 2.83028 2.83556 2.84480 2.85177 2.85779 2.88346 2.88951 2.90932 2.91945 2.93075 2.93964 2.95599 2.96419 2.97126 2.98502 2.99881 3.05665 3.07526 3.13269 3.14759 3.18627 3.21135 3.22896 3.32380 3.34119 3.34502 3.37968 3.43417 3.45463 3.46709 3.53080 3.55065 3.59006 3.60154 3.62244 3.65951 3.78226 3.79812 3.84994 3.85159 3.86189 3.91454 3.92615 3.94778 4.02762 4.07636 4.09132 4.16261 4.30564 4.31344 4.34786 4.44396 4.83155 4.87253 4.93472 5.01176 5.04627 5.07158 5.08172 5.09565 5.16171 5.26861 5.29576 5.78397 8.13114 17.34267 17.39705 17.48739 23.58696 23.81334 23.86287 23.92278 23.94606 23.97824 24.00853 24.03574 24.08696 24.17908 35.49178 35.55376 49.85623 49.89852 50.03355 189.23261 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.790330 -0.162715 -0.318920 -0.328408 -0.058105 -0.437409 -0.375432 -0.222937 1.848060 -1.074183 -0.390583 -0.361085 -0.621203 -0.176418 -0.152525 -0.252037 0.208666 0.406264 0.163102 0.175859 0.160090 0.164837 0.177095 0.161688 0.173058 0.161455 0.167635 0.173822 -0.00000 1.67700004e+00 3.27454041e-01 -7.99424415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2625 0.8323 -2.0319 4.7948 -78.5204 -107.4305 -108.7789 9.4827 -0.7496 -5.6965 19.7229 -9.1873 -10.5356 9.4827 -0.7496 -5.6965 31.5290 31.7425 -6.6469 41.1453 -11.7806 1.1357 -10.8006 -5.3121 -5.7532 -12.3167 -2623.0980 -1327.3482 -443.1613 28.2407 4.2285 37.5056 -31.0925 4.8678 -11.7356 -700.2584 -620.1500 -305.5112 -19.4149 -8.3334 10.7692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1121.8798032 2.772E-9 6.95E-6 13.4342805,-5.7397559,-7.6945246,-8.6755468,0.1835492,-4.2252445 C01 [X(C10H12N2O3S1)] 1.6531577 -0.4444767 0.7925558 -0.000001996 -0.000019198 -0.000008033 -0.000006911 0.000004602 0.000015051 0.000006912 0.000010006 -0.000010028 0.000000477 0.000000419 0.000003619 -0.000003609 -0.000021366 0.000026311 -0.000007007 0.000000893 -0.000024936 -0.000004470 0.000003846 -0.000017039 0.000007265 0.000021104 -0.000010580 0.000005729 -0.000000014 0.000002233 -0.000003087 -0.000000489 0.000006017 0.000001095 0.000000004 0.000000916 0.000000563 0.000000748 0.000003105 -0.000001321 0.000002466 0.000001589 0.000004895 -0.000001428 -0.000001094 0.000001392 0.000003890 0.000000783 0.000001943 -0.000003800 0.000001321 0.000001737 -0.000005051 -0.000000317 -0.000001712 0.000000840 0.000003295 -0.000001781 0.000001627 -0.000000034 0.000000407 0.000002765 0.000000900 0.000000343 0.000001477 -0.000003046 -0.000002457 -0.000002798 0.000001109 -0.000000358 0.000000289 0.000001941 0.000001030 -0.000001941 0.000002689 -0.000000204 0.000000876 0.000003155 -0.000000207 -0.000001089 -0.000001468 0.000000638 0.000001437 0.000002379 0.000000692 -0.000000117 0.000000162 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.895,-1.3794,-.0826;-.7496,-1.6012,-1.5202;-1.9015,-2.1541,.6297;-.2957,2.3788,-.0159;-1.1323,.2775,.2139;.5473,-1.5625,.7368;-2.5703,.7389,.2208;-.0695,1.1804,.059;1.3104,.6337,.0447;1.6016,-.6983,.3818;-2.9709,1.3632,-1.115;-2.84,1.6276,1.4337;2.3681,1.4974,-.2736;2.9211,-1.1513,.4158;3.6804,1.0513,-.2445;3.9534,-.2742,.1093;-3.1472,-.1757,.3582;.7817,-2.5427,.8844;-4.0464,1.56,-1.1022;-2.4494,2.3041,-1.2907;-2.7601,.6817,-1.9429;-3.9175,1.8002,1.5028;-2.3404,2.5921,1.3498;-2.5135,1.1355,2.353;2.1369,2.5217,-.5376;3.1253,-2.183,.6798;4.4897,1.727,-.4934;4.9771,-.6298,.1354; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization bentazon CONF2 octanol EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.895,-1.3794,-.0826;-.7496,-1.6012,-1.5202;-1.9015,-2.1541,.6297;-.2957,2.3788,-.0159;-1.1323,.2775,.2139;.5473,-1.5625,.7368;-2.5703,.7389,.2208;-.0695,1.1804,.059;1.3104,.6337,.0447;1.6016,-.6983,.3818;-2.9709,1.3632,-1.115;-2.84,1.6276,1.4337;2.3681,1.4974,-.2736;2.9211,-1.1513,.4158;3.6804,1.0513,-.2445;3.9534,-.2742,.1093;-3.1472,-.1757,.3582;.7817,-2.5427,.8844;-4.0464,1.56,-1.1022;-2.4494,2.3041,-1.2907;-2.7601,.6817,-1.9429;-3.9175,1.8002,1.5028;-2.3404,2.5921,1.3498;-2.5135,1.1355,2.353;2.1369,2.5217,-.5376;3.1253,-2.183,.6798;4.4897,1.727,-.4934;4.9771,-.6298,.1354; Optimization bentazon CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/6_herbicides/bentazon/gaussian/octanol/CONF2/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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4618 1.4562 1.6999 1.6689 1.2219 1.5102 1.4031 1.4087 1.0186 1.5279 1.5276 1.09 1.4843 1.4046 1.4021 1.3955 1.0934 1.09 1.0929 1.0934 1.0894 1.0927 1.3863 1.0827 1.3889 1.0843 1.3988 1.0833 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 117.971 109.4719 112.3493 109.6781 107.3861 98.159 115.5619 120.1467 121.679 117.1128 112.0586 117.0439 111.7449 110.4542 104.3732 114.2129 108.3165 107.1321 119.8438 122.1913 117.9222 122.6608 118.4651 118.8358 119.1542 120.1572 120.6439 108.7331 111.6075 110.9123 108.4887 108.1044 108.9007 108.418 111.9003 110.685 108.4822 108.2007 109.0575 120.7356 118.4845 120.7791 119.4988 119.5267 120.9745 119.6662 120.1079 120.2258 120.612 119.302 120.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 90.1151 -71.8702 -40.7876 157.2272 -152.6179 45.3968 60.7319 -78.6109 -167.9584 52.6988 -54.2954 166.3618 -98.4063 133.2758 18.4327 63.2779 -65.04 -179.8831 164.062 -18.2619 3.1995 -179.1243 36.7226 -145.6944 174.0374 -8.3796 172.7561 -67.608 54.015 -60.9531 58.6828 -179.6943 58.3278 177.9637 -60.4134 -170.3615 70.0359 -51.831 62.6778 -56.9249 -178.7917 -57.2692 -176.8718 61.2614 167.5673 -10.1533 -10.0509 172.2286 0.6352 -176.9357 178.3476 0.7767 177.1893 -2.5001 -0.62 179.6906 -177.7095 2.3624 -0.163 179.909 -0.1465 179.9296 179.5358 -0.3882 -0.6221 -179.9261 179.3049 0.0009 0.7785 -179.923 -179.2977 0.0008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00115 0.00239 0.00256 0.00409 0.00525 0.00921 0.01076 0.01277 0.01682 0.01747 0.02015 0.02131 0.02241 0.02433 0.02760 0.02879 0.03885 0.04415 0.04467 0.04483 0.04604 0.04838 0.05253 0.05608 0.08321 0.10339 0.10865 0.11496 0.11668 0.11993 0.12135 0.12170 0.12437 0.12470 0.12880 0.13656 0.13867 0.14911 0.14987 0.17182 0.17815 0.18987 0.19170 0.19413 0.20048 0.20327 0.20780 0.21456 0.22327 0.25108 0.25592 0.27394 0.29168 0.29863 0.32017 0.32232 0.33387 0.33513 0.33711 0.33761 0.34575 0.34673 0.34766 0.35105 0.35779 0.35953 0.36111 0.36449 0.40340 0.42192 0.43913 0.44372 0.44821 0.46699 0.50533 0.56054 0.58910 0.77455 Angle between quadratic step and forces= 69.13 degrees. 1 2 0.00061793 0.00000025 0.00000014 0.00000005 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 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 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 2.76245 2.75184 3.21229 3.15385 2.30898 2.85390 2.65151 2.66199 1.92489 2.88738 2.88679 2.05986 2.80496 2.65424 2.64968 2.63711 2.06628 2.05974 2.06522 2.06629 2.05874 2.06492 2.61978 2.04607 2.62459 2.04905 2.64340 2.04708 2.04862 2.05898 1.91065 1.96087 1.91424 1.87424 1.71320 2.01694 2.09696 2.12370 2.04400 1.95579 2.04280 1.95032 1.92779 1.82166 1.99339 1.89048 1.86981 2.09167 2.13264 2.05813 2.14083 2.06761 2.07408 2.07963 2.09714 2.10563 1.89775 1.94792 1.93578 1.89348 1.88678 1.90068 1.89225 1.95303 1.93182 1.89337 1.88846 1.90341 2.10723 2.06795 2.10799 2.08565 2.08613 2.11140 2.08857 2.09628 2.09834 2.10508 2.08221 2.09583 1.57281 -1.25437 -0.71188 2.74413 -2.66369 0.79232 1.05997 -1.37202 -2.93143 0.91977 -0.94763 2.90356 -1.71751 2.32610 0.32171 1.10441 -1.13516 -3.13955 2.86342 -0.31873 0.05584 -3.12631 0.64093 -2.54285 3.03753 -0.14625 3.01516 -1.17998 0.94274 -1.06383 1.02421 -3.13626 1.01801 3.10605 -1.05441 -2.97337 1.22236 -0.90462 1.09393 -0.99353 -3.12050 -0.99954 -3.08699 1.06921 2.92460 -0.17721 -0.17542 3.00596 0.01109 -3.08811 3.11275 0.01356 3.09254 -0.04363 -0.01082 3.13619 -3.10162 0.04123 -0.00284 3.14000 -0.00256 3.14036 3.13349 -0.00677 -0.01086 -3.14030 3.12946 0.00002 0.01359 -3.14025 -3.12933 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00016 -0.00001 0.00005 0.00011 -0.00007 -0.00002 0.00000 0.00003 0.00002 -0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00000 0.00009 -0.00002 -0.00001 0.00000 -0.00027 0.00008 -0.00012 0.00033 0.00018 0.00022 0.00007 -0.00000 -0.00006 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00137 -0.00030 -0.00128 -0.00022 -0.00126 -0.00020 0.00047 -0.00053 0.00046 -0.00054 0.00044 -0.00056 0.00065 0.00061 0.00068 -0.00039 -0.00043 -0.00036 -0.00025 -0.00028 0.00091 0.00088 -0.00030 -0.00032 0.00074 0.00072 0.00000 -0.00003 -0.00000 0.00005 0.00002 0.00004 0.00002 -0.00001 0.00002 0.00048 0.00047 0.00047 0.00040 0.00038 0.00039 0.00039 0.00038 0.00039 0.00044 0.00038 0.00048 0.00041 -0.00011 -0.00009 -0.00005 -0.00003 0.00006 0.00008 -0.00000 0.00001 0.00006 0.00003 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00016 -0.00001 0.00005 0.00011 -0.00007 -0.00002 0.00000 0.00003 0.00002 -0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00000 0.00009 -0.00002 -0.00001 0.00000 -0.00027 0.00007 -0.00012 0.00033 0.00018 0.00022 0.00007 -0.00000 -0.00006 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00137 -0.00030 -0.00128 -0.00022 -0.00126 -0.00020 0.00047 -0.00053 0.00046 -0.00054 0.00044 -0.00056 0.00065 0.00061 0.00068 -0.00039 -0.00043 -0.00036 -0.00025 -0.00028 0.00091 0.00088 -0.00030 -0.00032 0.00074 0.00072 0.00000 -0.00003 -0.00000 0.00005 0.00002 0.00004 0.00002 -0.00001 0.00002 0.00048 0.00047 0.00047 0.00040 0.00038 0.00039 0.00039 0.00038 0.00039 0.00044 0.00038 0.00048 0.00041 -0.00011 -0.00009 -0.00005 -0.00003 0.00006 0.00008 -0.00000 0.00001 0.00006 0.00003 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 2.76242 2.75183 3.21232 3.15369 2.30897 2.85395 2.65161 2.66192 1.92487 2.88739 2.88681 2.05987 2.80496 2.65425 2.64969 2.63714 2.06629 2.05974 2.06522 2.06630 2.05874 2.06492 2.61978 2.04607 2.62459 2.04906 2.64342 2.04708 2.04862 2.05893 1.91065 1.96096 1.91423 1.87423 1.71320 2.01667 2.09703 2.12358 2.04434 1.95597 2.04302 1.95039 1.92779 1.82160 1.99338 1.89051 1.86978 2.09164 2.13266 2.05814 2.14084 2.06760 2.07408 2.07964 2.09714 2.10563 1.89774 1.94792 1.93581 1.89347 1.88677 1.90068 1.89224 1.95303 1.93183 1.89339 1.88845 1.90340 2.10724 2.06794 2.10800 2.08565 2.08613 2.11141 2.08857 2.09628 2.09834 2.10508 2.08221 2.09583 1.57144 -1.25467 -0.71316 2.74391 -2.66495 0.79212 1.06044 -1.37255 -2.93097 0.91922 -0.94720 2.90300 -1.71686 2.32672 0.32239 1.10402 -1.13559 -3.13991 2.86318 -0.31901 0.05675 -3.12543 0.64063 -2.54317 3.03827 -0.14553 3.01516 -1.18001 0.94274 -1.06379 1.02423 -3.13621 1.01803 3.10604 -1.05440 -2.97289 1.22282 -0.90415 1.09433 -0.99314 -3.12011 -0.99914 -3.08662 1.06960 2.92504 -0.17683 -0.17494 3.00637 0.01097 -3.08820 3.11271 0.01353 3.09260 -0.04356 -0.01082 3.13621 -3.10156 0.04126 -0.00281 3.14001 -0.00254 3.14039 3.13350 -0.00676 -0.01087 -3.14032 3.12947 0.00003 0.01357 -3.14026 -3.12935 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.002497 0.000618 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.123801e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 686 448 63 63 1325.0105169866 28 28 28 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 -0.0314441199 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.461825 0.000000 1.456212 2.500868 0.000000 3.806233 4.278919 4.852029 0.000000 1.699870 2.585180 2.584028 2.273322 0.000000 1.668948 2.603408 2.521579 4.100128 2.545624 0.000000 2.717667 3.438304 2.997274 2.814062 1.510218 3.909247 0.000000 2.693321 3.270111 3.847166 1.221861 1.403116 2.891945 2.544628 0.000000 2.988799 3.418727 4.293121 2.372463 2.474363 2.425879 3.886148 1.484323 0.000000 2.629185 3.156116 3.801651 3.636826 2.907672 1.408663 4.415438 2.535002 1.404565 0.000000 3.591207 3.726372 4.069217 3.065253 2.514977 4.936265 1.527937 3.135232 4.495174 5.234284 0.000000 3.888976 4.849766 3.978482 3.023069 2.495360 4.704923 1.527622 3.124984 4.488116 5.122892 2.565696 0.000000 4.354398 4.569028 5.690305 2.817683 3.738841 3.701297 5.020753 2.480559 1.402148 2.416303 5.406569 5.482381 0.000000 3.855254 4.174250 4.930403 4.795393 4.302575 2.430407 5.810860 3.808890 2.432760 1.395500 6.586437 6.476776 2.792295 0.000000 5.183561 5.318722 6.495930 4.198091 4.896033 4.196608 6.275786 3.764375 2.423803 2.788392 6.715256 6.757522 1.386327 2.421637 0.000000 4.976475 5.151153 6.171298 5.010875 5.116590 3.695252 6.602817 4.278066 2.795300 2.405230 7.219779 7.177817 2.407958 1.388875 1.398829 0.000000 2.591486 3.362903 2.353630 3.846599 2.070316 3.964400 1.090029 3.376533 4.541403 4.777565 2.137656 2.121985 5.798095 6.146522 6.963170 7.105676 0.000000 2.258281 3.002228 2.723170 5.117877 3.473710 1.018606 4.737636 3.907352 3.327861 2.080068 5.773699 5.550684 4.492300 2.594727 4.753362 3.975774 4.616967 0.000000 4.428356 4.586529 4.625329 3.989719 3.445097 5.850969 2.145529 4.160295 5.555958 6.261120 1.093429 2.809020 6.468112 7.628936 7.790870 8.296260 2.440004 6.639940 0.000000 4.176559 4.265353 4.884997 2.503837 2.847069 5.295470 2.179259 2.957798 4.325506 5.312494 1.089965 2.834186 4.989410 6.610168 6.343421 7.042978 3.058610 6.217949 1.771861 0.000000 3.344744 3.071217 3.923865 3.559054 2.732246 4.812137 2.172787 3.390567 4.530173 5.131612 1.092867 3.507507 5.454477 6.418680 6.670990 7.084949 2.485973 5.561920 1.769920 1.775979 0.000000 4.664594 5.544640 4.523542 3.969717 3.425936 5.641708 2.141197 4.156439 5.551402 6.161123 2.817757 1.093436 6.538861 7.527233 7.832129 8.258088 2.409807 6.428500 2.619183 3.195762 3.803062 0.000000 4.462530 5.324643 4.820561 2.468146 2.847351 5.096668 2.182203 2.969281 4.343703 5.225310 2.825421 1.089438 5.099496 6.524552 6.416136 7.026196 3.048750 6.027547 3.160364 2.658459 3.829902 1.771367 0.000000 3.856994 5.059890 3.763725 3.475112 2.686941 4.388598 2.169537 3.352306 4.494754 4.917571 3.505463 1.092706 5.555257 6.206226 6.717067 6.988745 2.469809 5.152127 3.803742 3.827119 4.326886 1.770874 1.777154 0.000000 4.961623 5.127926 6.287601 2.491978 4.035893 4.564153 5.090260 2.650086 2.141591 3.391218 5.269182 5.427182 1.082734 3.874928 2.151849 3.396364 5.999987 5.432037 6.282989 4.652797 5.416747 6.429547 4.859383 5.648299 0.000000 4.170099 4.493693 5.027131 5.744288 4.939421 2.652172 6.417738 4.680179 3.410411 2.148164 7.277338 7.118509 3.876563 1.084313 3.409323 2.157504 6.593712 2.379829 8.283572 7.422534 7.051449 8.132855 7.288672 6.753330 4.959149 0.000000 6.230082 6.291444 7.561239 4.853137 5.848782 5.279867 7.164496 4.624947 3.404786 3.871643 7.495257 7.579438 2.145234 3.401799 1.083267 2.157736 7.916339 5.820545 8.559388 7.008583 7.466871 8.641254 7.127190 7.582683 2.483812 4.304249 0.000000 5.923828 6.039921 7.062856 6.072700 6.176948 4.566723 7.671017 5.362013 3.879377 3.385232 8.288950 8.239488 3.391080 2.139622 2.156890 1.084082 8.140122 4.671410 9.367539 8.111458 8.118198 9.321452 8.087219 8.008995 4.295620 2.477537 2.487546 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7551,1.4606,.1626;-.5821,1.6454,1.6023;-1.703,2.3239,-.5278;-.4527,-2.3312,.0278;-1.1237,-.1673,-.1596;.6911,1.5445,-.6663;-2.5934,-.5145,-.1616;-.1338,-1.1531,-.029;1.2848,-.7164,-.0177;1.6769,.5945,-.335;-3.0318,-1.1287,1.167;-2.9409,-1.3582,-1.3868;2.2739,-1.6656,.2769;3.0276,.9434,-.3729;3.6168,-1.3231,.2438;3.9902,-.017,-.0901;-3.0979,.4446,-.2787;1.0004,2.5058,-.7995;-4.1195,-1.2404,1.1603;-2.5844,-2.1104,1.3224;-2.7622,-.4802,2.0043;-4.0291,-1.4447,-1.4493;-2.5179,-2.3602,-1.3234;-2.5837,-.8773,-2.3006;1.965,-2.673,.5257;3.31,1.9603,-.6214;4.3725,-2.0643,.4743;5.0385,.2578,-.1193; 0.8398213 0.4163708 0.3189092 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= 432 RedAO= T EigKep= 1.41D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.83D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.87980321433 -1121.87980321 1 1.118378764184e+03 -5.284263257830e+03 1.719022642067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8653 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4419064903. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 93528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.66D-14 1.15D-09 XBig12= 2.08D+02 8.15D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.66D-14 1.15D-09 XBig12= 4.14D+01 7.69D-01. 84 vectors produced by pass 2 Test12= 2.66D-14 1.15D-09 XBig12= 3.12D-01 7.85D-02. 84 vectors produced by pass 3 Test12= 2.66D-14 1.15D-09 XBig12= 1.16D-03 3.26D-03. 84 vectors produced by pass 4 Test12= 2.66D-14 1.15D-09 XBig12= 3.64D-06 1.43D-04. 76 vectors produced by pass 5 Test12= 2.66D-14 1.15D-09 XBig12= 6.51D-09 6.04D-06. 34 vectors produced by pass 6 Test12= 2.66D-14 1.15D-09 XBig12= 9.32D-12 3.22D-07. 3 vectors produced by pass 7 Test12= 2.66D-14 1.15D-09 XBig12= 1.29D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 533 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.838 -3.915 232.786 2.854 -12.777 150.252 283.951 -4.461 275.078 6.154 -19.959 175.467 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12359.900S Tue Apr 4 15:37:41 2023 -89.11829 -19.15555 -19.15160 -19.12095 -14.38533 -14.38331 -10.31222 -10.25243 -10.22961 -10.20754 -10.19540 -10.19493 -10.19314 -10.18496 -10.15940 -10.15862 -8.17760 -6.14032 -6.14011 -6.13928 -1.16842 -1.07423 -1.04667 -0.98970 -0.95276 -0.87490 -0.80523 -0.77952 -0.77005 -0.69903 -0.69245 -0.67980 -0.64276 -0.61661 -0.59461 -0.55695 -0.55156 -0.53013 -0.50826 -0.49251 -0.48477 -0.46732 -0.46297 -0.45658 -0.44997 -0.44466 -0.42500 -0.41134 -0.40408 -0.39586 -0.38333 -0.38242 -0.37338 -0.37159 -0.36557 -0.35814 -0.35525 -0.34371 -0.32932 -0.29454 -0.28820 -0.27774 -0.25252 -0.07133 -0.02926 -0.00543 0.01118 0.01277 0.01775 0.02330 0.03244 0.03402 0.03677 0.04225 0.04686 0.05240 0.05795 0.05920 0.06229 0.06456 0.07229 0.07863 0.08120 0.08481 0.08773 0.09310 0.09887 0.10606 0.11576 0.11765 0.11938 0.12331 0.12359 0.13159 0.13760 0.14060 0.15001 0.15213 0.15300 0.15643 0.15871 0.16313 0.17132 0.17371 0.17888 0.18286 0.19006 0.19418 0.19801 0.19973 0.20180 0.20358 0.20901 0.21129 0.21710 0.22176 0.22341 0.22697 0.23382 0.23733 0.24012 0.24764 0.24964 0.25247 0.25638 0.26426 0.26745 0.27042 0.27282 0.27543 0.28006 0.28523 0.28793 0.29555 0.30061 0.30184 0.30770 0.31293 0.31432 0.32383 0.32583 0.32763 0.33725 0.34172 0.34861 0.35931 0.36064 0.36207 0.37865 0.38458 0.38853 0.39732 0.40290 0.42309 0.42729 0.43326 0.44082 0.45104 0.45904 0.47907 0.48444 0.49150 0.51675 0.51914 0.52753 0.53296 0.53848 0.54469 0.55253 0.55583 0.56452 0.57532 0.58850 0.59230 0.60496 0.61852 0.62449 0.63218 0.64561 0.64994 0.65902 0.66612 0.66873 0.67324 0.68299 0.69426 0.69859 0.70414 0.71093 0.72732 0.73072 0.73693 0.74397 0.74691 0.76173 0.76664 0.77596 0.78937 0.80358 0.82268 0.83536 0.84072 0.85411 0.85450 0.86081 0.87397 0.87829 0.88084 0.90353 0.91315 0.91752 0.93882 0.94359 0.96107 0.98699 0.99149 0.99320 1.00497 1.02438 1.02668 1.03079 1.04393 1.06657 1.07800 1.08166 1.09875 1.10510 1.11719 1.12537 1.13969 1.15364 1.16808 1.17749 1.18955 1.19156 1.21002 1.22182 1.24121 1.25044 1.26169 1.28140 1.30139 1.30970 1.33345 1.35637 1.37580 1.42999 1.44221 1.45607 1.46786 1.47736 1.49178 1.49547 1.50802 1.51424 1.53402 1.54479 1.55510 1.55735 1.56060 1.56528 1.57439 1.59869 1.61095 1.61910 1.62453 1.63486 1.64687 1.65789 1.67501 1.68631 1.69006 1.71738 1.73753 1.74452 1.75547 1.75784 1.76275 1.77674 1.77953 1.80139 1.81489 1.84364 1.84696 1.87193 1.88350 1.90064 1.90722 1.91964 1.93031 1.93835 1.93953 1.95734 1.96832 1.99550 1.99952 2.01687 2.03129 2.05036 2.05353 2.06969 2.07772 2.10502 2.12555 2.17884 2.21187 2.21831 2.23454 2.24730 2.27738 2.29632 2.31853 2.34847 2.37126 2.38928 2.40199 2.42367 2.42894 2.45984 2.47706 2.49150 2.51104 2.52963 2.53305 2.54262 2.56125 2.58067 2.58746 2.60814 2.61378 2.64045 2.65571 2.67134 2.69637 2.69963 2.71300 2.72099 2.73284 2.74192 2.75864 2.76050 2.76875 2.77640 2.79471 2.80071 2.81258 2.81882 2.83028 2.83556 2.84480 2.85177 2.85779 2.88346 2.88951 2.90932 2.91945 2.93075 2.93964 2.95599 2.96419 2.97126 2.98502 2.99881 3.05665 3.07526 3.13269 3.14759 3.18627 3.21135 3.22896 3.32380 3.34119 3.34502 3.37968 3.43417 3.45463 3.46709 3.53080 3.55065 3.59006 3.60154 3.62244 3.65951 3.78226 3.79812 3.84994 3.85159 3.86189 3.91454 3.92615 3.94778 4.02762 4.07636 4.09132 4.16261 4.30564 4.31344 4.34786 4.44396 4.83155 4.87253 4.93472 5.01176 5.04627 5.07158 5.08172 5.09565 5.16171 5.26861 5.29576 5.78397 8.13114 17.34267 17.39705 17.48739 23.58696 23.81334 23.86287 23.92278 23.94606 23.97824 24.00853 24.03574 24.08696 24.17908 35.49178 35.55376 49.85623 49.89852 50.03355 189.23261 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.790330 -0.162716 -0.318920 -0.328409 -0.058105 -0.437409 -0.375432 -0.222937 1.848060 -1.074183 -0.390583 -0.361085 -0.621203 -0.176418 -0.152525 -0.252037 0.208666 0.406264 0.163102 0.175859 0.160090 0.164837 0.177095 0.161688 0.173058 0.161455 0.167635 0.173822 -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 S O O O N N C C C C C C C C C C 0.790330 -0.162716 -0.318920 -0.328409 -0.058105 -0.031145 -0.166766 -0.222937 1.848060 -1.074183 0.108468 0.142535 -0.448145 -0.014963 0.015110 -0.078215 -0.00000 1.67700004e+00 3.27454125e-01 -7.99424485e-01 2.71837874e+02 -3.91536728e+00 2.32785791e+02 2.85357298e+00 -1.27769965e+01 1.50252383e+02 -12.8352 -7.7245 -0.0011 -0.0009 0.0005 8.1864 33.3502 56.6556 72.0036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1165 56.6352 71.9624 133.2363 139.1881 183.7134 226.0019 230.4635 239.8445 250.5059 280.4459 304.3230 353.3821 370.7986 403.1501 419.0603 426.5367 477.6557 488.5375 497.8021 507.0397 540.4389 552.3593 568.7928 636.3716 677.9553 705.5362 766.9845 801.7877 843.2556 859.3905 878.0546 885.8792 907.5674 950.7010 961.6209 964.6604 984.3755 1010.1326 1059.9941 1091.4935 1110.9558 1146.0558 1154.4532 1168.6726 1185.9308 1204.9042 1240.4699 1261.2012 1275.5775 1304.3532 1348.4932 1351.2133 1402.5702 1406.0671 1415.5926 1438.8421 1471.4218 1481.8368 1486.6089 1490.7908 1502.4712 1514.8815 1619.6286 1642.3696 1685.1255 3037.0178 3040.9918 3094.5499 3099.9685 3102.4840 3129.7686 3136.7089 3177.8626 3187.9518 3196.4980 3206.6295 3509.9169 3.8194 3.1942 7.2137 3.9357 3.9479 3.8459 1.3645 1.0891 5.4180 3.6984 4.6183 4.3906 8.2009 7.8896 3.3131 3.3733 3.4383 3.9472 2.3040 5.2873 3.8236 5.0813 4.4640 8.9322 5.7488 5.6112 4.0758 1.6006 3.0222 4.0929 3.8274 4.2894 1.6233 3.7580 1.2005 1.4332 4.0585 1.3795 1.3291 2.4452 5.7741 3.3257 1.7324 2.2353 2.4430 1.1124 2.0491 2.8095 5.0646 3.3186 2.3245 5.0986 1.3605 1.2520 1.4480 1.2289 1.1957 1.0425 1.0479 1.0480 2.5945 1.0734 2.2809 6.2930 5.9589 11.1964 1.0369 1.0375 1.0865 1.1024 1.1024 1.1015 1.0998 1.0877 1.0911 1.0950 1.0960 1.0772 0.0025 0.0060 0.0220 0.0412 0.0451 0.0765 0.0411 0.0341 0.1836 0.1367 0.2140 0.2396 0.6034 0.6391 0.3173 0.3490 0.3686 0.5306 0.3240 0.7720 0.5792 0.8744 0.8024 1.7026 1.3717 1.5195 1.1954 0.5548 1.1447 1.7148 1.6654 1.9485 0.7506 1.8237 0.6393 0.7808 2.2252 0.7876 0.7990 1.6187 4.0530 2.4184 1.3406 1.7553 1.9659 0.9218 1.7528 2.5471 4.7464 3.1814 2.3301 5.4626 1.4635 1.4512 1.6866 1.4510 1.4585 1.3298 1.3557 1.3647 3.3973 1.4277 3.0839 9.7260 9.4702 18.7324 5.6346 5.6529 6.1300 6.2418 6.2516 6.3569 6.3757 6.4720 6.5332 6.5922 6.6397 7.8188 6.8740 1.1534 2.4047 1.0850 1.2951 2.8960 1.0865 0.0681 6.4497 7.9631 6.2123 11.6369 9.3580 15.5839 14.7347 40.1257 14.4037 36.5982 153.3578 20.2486 75.4464 69.1450 23.5587 41.4674 48.3823 4.8461 40.7066 118.0879 7.3016 11.1519 75.7969 42.5813 6.5384 30.2310 3.3226 0.7676 103.9341 1.8124 0.2762 41.5967 469.9723 51.6657 8.7862 30.1250 308.9563 16.6003 32.1247 99.2081 179.7052 536.0031 258.9186 32.9755 0.9722 17.2117 175.2150 19.4022 16.1867 2.3441 30.2374 3.1208 226.3131 29.6114 13.6990 14.1659 236.1026 681.2141 30.4157 20.1014 0.4303 18.9551 47.4940 3.2102 30.4836 2.0358 6.4718 4.3728 6.9135 199.1195 0.00 -0.01 0.05 0.05 -0.06 0.05 -0.01 0.02 0.11 -0.01 0.01 0.18 -0.00 0.00 0.01 -0.02 0.01 0.02 0.00 0.00 -0.14 -0.01 0.01 0.09 -0.01 0.01 0.03 -0.01 0.00 -0.02 -0.16 0.13 -0.13 0.15 -0.13 -0.09 0.01 0.02 0.01 -0.01 -0.01 -0.10 0.01 0.00 -0.07 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1121.8798032 4.189E-9 6.948E-6 0.2163612 0.2308883 -1121.648915 -1121.6479708 -1121.7049826 13.4342811,-5.7397566,-7.6945245,-8.6755466,0.1835489,-4.2252448 C01 [X(C10H12N2O3S1)] 1.6531577 -0.4444768 0.7925559 3.1914615 0.5693098 -0.0794594 0.3228025 3.0710034 0.1027085 0.1785881 0.3502146 2.8322373 -0.8882901 -0.0433987 0.0654737 -0.0491214 -0.9489468 -0.156115 -0.300762 -0.566474 -1.5301673 -1.3242624 -0.4716829 0.2373462 -0.4417498 -1.1749564 0.1680513 0.3343247 0.2716936 -0.9000546 -1.0530383 0.2561106 -0.0174078 0.2817034 -2.0693495 0.0530551 -0.0511483 0.1148342 -0.4730245 -1.7861455 -0.423278 0.0368658 -0.3888592 -1.6283726 -0.0533942 0.156397 0.0618497 -0.6030203 -1.7105279 -0.5653822 -0.0366799 -0.3348705 -0.9708669 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Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.895,-1.3794,-.0826;-.7496,-1.6012,-1.5202;-1.9015,-2.1541,.6297;-.2957,2.3788,-.0159;-1.1323,.2775,.2139;.5473,-1.5625,.7368;-2.5703,.7389,.2208;-.0695,1.1804,.059;1.3104,.6337,.0447;1.6016,-.6983,.3818;-2.9709,1.3632,-1.115;-2.84,1.6276,1.4337;2.3681,1.4974,-.2736;2.9211,-1.1513,.4158;3.6804,1.0513,-.2445;3.9534,-.2742,.1093;-3.1472,-.1757,.3582;.7817,-2.5427,.8844;-4.0464,1.56,-1.1022;-2.4494,2.3041,-1.2907;-2.7601,.6817,-1.9429;-3.9175,1.8002,1.5028;-2.3404,2.5921,1.3498;-2.5135,1.1355,2.353;2.1369,2.5217,-.5376;3.1253,-2.183,.6798;4.4897,1.727,-.4934;4.9771,-.6298,.1354; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bentazon CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 448 A 432 A 432 686 448 63 63 1325.0105169866 28 28 28 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 -0.0314441199 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.461825 0.000000 1.456212 2.500868 0.000000 3.806233 4.278919 4.852029 0.000000 1.699870 2.585180 2.584028 2.273322 0.000000 1.668948 2.603408 2.521579 4.100128 2.545624 0.000000 2.717667 3.438304 2.997274 2.814062 1.510218 3.909247 0.000000 2.693321 3.270111 3.847166 1.221861 1.403116 2.891945 2.544628 0.000000 2.988799 3.418727 4.293121 2.372463 2.474363 2.425879 3.886148 1.484323 0.000000 2.629185 3.156116 3.801651 3.636826 2.907672 1.408663 4.415438 2.535002 1.404565 0.000000 3.591207 3.726372 4.069217 3.065253 2.514977 4.936265 1.527937 3.135232 4.495174 5.234284 0.000000 3.888976 4.849766 3.978482 3.023069 2.495360 4.704923 1.527622 3.124984 4.488116 5.122892 2.565696 0.000000 4.354398 4.569028 5.690305 2.817683 3.738841 3.701297 5.020753 2.480559 1.402148 2.416303 5.406569 5.482381 0.000000 3.855254 4.174250 4.930403 4.795393 4.302575 2.430407 5.810860 3.808890 2.432760 1.395500 6.586437 6.476776 2.792295 0.000000 5.183561 5.318722 6.495930 4.198091 4.896033 4.196608 6.275786 3.764375 2.423803 2.788392 6.715256 6.757522 1.386327 2.421637 0.000000 4.976475 5.151153 6.171298 5.010875 5.116590 3.695252 6.602817 4.278066 2.795300 2.405230 7.219779 7.177817 2.407958 1.388875 1.398829 0.000000 2.591486 3.362903 2.353630 3.846599 2.070316 3.964400 1.090029 3.376533 4.541403 4.777565 2.137656 2.121985 5.798095 6.146522 6.963170 7.105676 0.000000 2.258281 3.002228 2.723170 5.117877 3.473710 1.018606 4.737636 3.907352 3.327861 2.080068 5.773699 5.550684 4.492300 2.594727 4.753362 3.975774 4.616967 0.000000 4.428356 4.586529 4.625329 3.989719 3.445097 5.850969 2.145529 4.160295 5.555958 6.261120 1.093429 2.809020 6.468112 7.628936 7.790870 8.296260 2.440004 6.639940 0.000000 4.176559 4.265353 4.884997 2.503837 2.847069 5.295470 2.179259 2.957798 4.325506 5.312494 1.089965 2.834186 4.989410 6.610168 6.343421 7.042978 3.058610 6.217949 1.771861 0.000000 3.344744 3.071217 3.923865 3.559054 2.732246 4.812137 2.172787 3.390567 4.530173 5.131612 1.092867 3.507507 5.454477 6.418680 6.670990 7.084949 2.485973 5.561920 1.769920 1.775979 0.000000 4.664594 5.544640 4.523542 3.969717 3.425936 5.641708 2.141197 4.156439 5.551402 6.161123 2.817757 1.093436 6.538861 7.527233 7.832129 8.258088 2.409807 6.428500 2.619183 3.195762 3.803062 0.000000 4.462530 5.324643 4.820561 2.468146 2.847351 5.096668 2.182203 2.969281 4.343703 5.225310 2.825421 1.089438 5.099496 6.524552 6.416136 7.026196 3.048750 6.027547 3.160364 2.658459 3.829902 1.771367 0.000000 3.856994 5.059890 3.763725 3.475112 2.686941 4.388598 2.169537 3.352306 4.494754 4.917571 3.505463 1.092706 5.555257 6.206226 6.717067 6.988745 2.469809 5.152127 3.803742 3.827119 4.326886 1.770874 1.777154 0.000000 4.961623 5.127926 6.287601 2.491978 4.035893 4.564153 5.090260 2.650086 2.141591 3.391218 5.269182 5.427182 1.082734 3.874928 2.151849 3.396364 5.999987 5.432037 6.282989 4.652797 5.416747 6.429547 4.859383 5.648299 0.000000 4.170099 4.493693 5.027131 5.744288 4.939421 2.652172 6.417738 4.680179 3.410411 2.148164 7.277338 7.118509 3.876563 1.084313 3.409323 2.157504 6.593712 2.379829 8.283572 7.422534 7.051449 8.132855 7.288672 6.753330 4.959149 0.000000 6.230082 6.291444 7.561239 4.853137 5.848782 5.279867 7.164496 4.624947 3.404786 3.871643 7.495257 7.579438 2.145234 3.401799 1.083267 2.157736 7.916339 5.820545 8.559388 7.008583 7.466871 8.641254 7.127190 7.582683 2.483812 4.304249 0.000000 5.923828 6.039921 7.062856 6.072700 6.176948 4.566723 7.671017 5.362013 3.879377 3.385232 8.288950 8.239488 3.391080 2.139622 2.156890 1.084082 8.140122 4.671410 9.367539 8.111458 8.118198 9.321452 8.087219 8.008995 4.295620 2.477537 2.487546 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7551,1.4606,.1626;-.5821,1.6454,1.6023;-1.703,2.3239,-.5278;-.4527,-2.3312,.0278;-1.1237,-.1673,-.1596;.6911,1.5445,-.6663;-2.5934,-.5145,-.1616;-.1338,-1.1531,-.029;1.2848,-.7164,-.0177;1.6769,.5945,-.335;-3.0318,-1.1287,1.167;-2.9409,-1.3582,-1.3868;2.2739,-1.6656,.2769;3.0276,.9434,-.3729;3.6168,-1.3231,.2438;3.9902,-.017,-.0901;-3.0979,.4446,-.2787;1.0004,2.5058,-.7995;-4.1195,-1.2404,1.1603;-2.5844,-2.1104,1.3224;-2.7622,-.4802,2.0043;-4.0291,-1.4447,-1.4493;-2.5179,-2.3602,-1.3234;-2.5837,-.8773,-2.3006;1.965,-2.673,.5257;3.31,1.9603,-.6214;4.3725,-2.0643,.4743;5.0385,.2578,-.1193; 0.8398213 0.4163708 0.3189092 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= 432 RedAO= T EigKep= 1.41D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.83D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.87980321429 -1121.87980321 1 1.118378763561e+03 -5.284263257515e+03 1.719022642376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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. PT153.900S Tue Apr 4 15:38:01 2023 -89.11829 -19.15555 -19.15160 -19.12095 -14.38533 -14.38331 -10.31222 -10.25243 -10.22961 -10.20754 -10.19540 -10.19493 -10.19314 -10.18496 -10.15940 -10.15862 -8.17760 -6.14032 -6.14011 -6.13928 -1.16842 -1.07423 -1.04667 -0.98970 -0.95276 -0.87490 -0.80523 -0.77952 -0.77005 -0.69903 -0.69245 -0.67980 -0.64276 -0.61661 -0.59461 -0.55695 -0.55156 -0.53013 -0.50826 -0.49251 -0.48477 -0.46732 -0.46297 -0.45658 -0.44997 -0.44466 -0.42500 -0.41134 -0.40408 -0.39586 -0.38333 -0.38242 -0.37338 -0.37159 -0.36557 -0.35814 -0.35525 -0.34371 -0.32932 -0.29454 -0.28820 -0.27774 -0.25252 -0.07133 -0.02926 -0.00543 0.01118 0.01277 0.01775 0.02330 0.03244 0.03402 0.03677 0.04225 0.04686 0.05240 0.05795 0.05920 0.06229 0.06456 0.07229 0.07863 0.08120 0.08481 0.08773 0.09310 0.09887 0.10606 0.11576 0.11765 0.11938 0.12331 0.12359 0.13159 0.13760 0.14060 0.15001 0.15213 0.15300 0.15643 0.15871 0.16313 0.17132 0.17371 0.17888 0.18286 0.19006 0.19418 0.19801 0.19973 0.20180 0.20358 0.20901 0.21129 0.21710 0.22176 0.22341 0.22697 0.23382 0.23733 0.24012 0.24764 0.24964 0.25247 0.25638 0.26426 0.26745 0.27042 0.27282 0.27543 0.28006 0.28523 0.28793 0.29555 0.30061 0.30184 0.30770 0.31293 0.31432 0.32383 0.32583 0.32763 0.33725 0.34172 0.34861 0.35931 0.36064 0.36207 0.37865 0.38458 0.38853 0.39732 0.40290 0.42309 0.42729 0.43326 0.44082 0.45104 0.45904 0.47907 0.48444 0.49150 0.51675 0.51914 0.52753 0.53296 0.53848 0.54469 0.55253 0.55583 0.56452 0.57532 0.58850 0.59230 0.60496 0.61852 0.62449 0.63218 0.64561 0.64994 0.65902 0.66612 0.66873 0.67324 0.68299 0.69426 0.69859 0.70414 0.71093 0.72732 0.73072 0.73693 0.74397 0.74691 0.76173 0.76664 0.77596 0.78937 0.80358 0.82268 0.83536 0.84072 0.85411 0.85450 0.86081 0.87397 0.87829 0.88084 0.90353 0.91315 0.91752 0.93882 0.94359 0.96107 0.98699 0.99149 0.99320 1.00497 1.02438 1.02668 1.03079 1.04393 1.06657 1.07800 1.08166 1.09875 1.10510 1.11719 1.12537 1.13969 1.15364 1.16808 1.17749 1.18955 1.19156 1.21002 1.22182 1.24121 1.25044 1.26169 1.28140 1.30139 1.30970 1.33345 1.35637 1.37580 1.42999 1.44221 1.45607 1.46786 1.47736 1.49178 1.49547 1.50802 1.51424 1.53402 1.54479 1.55510 1.55735 1.56060 1.56528 1.57439 1.59869 1.61095 1.61910 1.62453 1.63486 1.64687 1.65789 1.67501 1.68631 1.69006 1.71738 1.73753 1.74452 1.75547 1.75784 1.76275 1.77674 1.77953 1.80139 1.81489 1.84364 1.84696 1.87193 1.88350 1.90064 1.90722 1.91964 1.93031 1.93835 1.93953 1.95734 1.96832 1.99550 1.99952 2.01687 2.03129 2.05036 2.05353 2.06969 2.07772 2.10502 2.12555 2.17884 2.21187 2.21831 2.23454 2.24730 2.27738 2.29632 2.31853 2.34847 2.37126 2.38928 2.40199 2.42367 2.42894 2.45984 2.47706 2.49150 2.51104 2.52963 2.53305 2.54262 2.56125 2.58067 2.58746 2.60814 2.61378 2.64045 2.65571 2.67134 2.69637 2.69963 2.71300 2.72099 2.73284 2.74192 2.75864 2.76050 2.76875 2.77640 2.79471 2.80071 2.81258 2.81882 2.83028 2.83556 2.84480 2.85177 2.85779 2.88346 2.88951 2.90932 2.91945 2.93075 2.93964 2.95599 2.96419 2.97126 2.98502 2.99881 3.05665 3.07526 3.13269 3.14759 3.18627 3.21135 3.22896 3.32380 3.34119 3.34502 3.37968 3.43417 3.45463 3.46709 3.53080 3.55065 3.59006 3.60154 3.62244 3.65951 3.78226 3.79812 3.84994 3.85159 3.86189 3.91454 3.92615 3.94778 4.02762 4.07636 4.09132 4.16261 4.30564 4.31344 4.34786 4.44396 4.83155 4.87253 4.93472 5.01176 5.04627 5.07158 5.08172 5.09565 5.16171 5.26861 5.29576 5.78397 8.13114 17.34267 17.39705 17.48739 23.58696 23.81334 23.86287 23.92278 23.94606 23.97824 24.00853 24.03574 24.08696 24.17908 35.49178 35.55376 49.85623 49.89852 50.03355 189.23261 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.790330 -0.162715 -0.318920 -0.328408 -0.058105 -0.437409 -0.375432 -0.222937 1.848060 -1.074183 -0.390583 -0.361085 -0.621203 -0.176418 -0.152525 -0.252037 0.208666 0.406264 0.163102 0.175859 0.160090 0.164837 0.177095 0.161688 0.173058 0.161455 0.167635 0.173822 0.00000 4.2625 0.8323 -2.0319 4.7948 -78.5204 -107.4305 -108.7789 9.4827 -0.7496 -5.6965 19.7229 -9.1873 -10.5356 9.4827 -0.7496 -5.6965 31.5290 31.7425 -6.6469 41.1453 -11.7806 1.1357 -10.8006 -5.3121 -5.7532 -12.3167 -2623.0980 -1327.3482 -443.1613 28.2408 4.2285 37.5056 -31.0925 4.8678 -11.7356 -700.2584 -620.1500 -305.5112 -19.4149 -8.3334 10.7692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-04-04T00:00:00.000 0 Wavefunction bentazon CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.8798032 RMSD=2.582e-09 Dipole=1.6531577,-0.4444766,0.7925557 Quadrupole=13.4342803,-5.7397554,-7.694525,-8.675547,0.1835493,-4.2252442 PG=C01 [X(C10H12N2O3S1)] 0 -0.8950222142 -1.3793879075 -0.0826153014 0 -0.7496340658 -1.6012075024 -1.5201796291 0 -1.9015452001 -2.1540753468 0.6296523361 0 -0.2957082845 2.3787743725 -0.0159051466 0 -1.1322901177 0.2775135635 0.2139309644 0 0.5473161015 -1.5625104296 0.736844153 0 -2.5702870924 0.738896918 0.2208169258 0 -0.069479367 1.1803777421 0.0589978553 0 1.3104428198 0.6337279157 0.0446984994 0 1.6015885589 -0.6983311739 0.3818287695 0 -2.9708623287 1.3632165281 -1.114981463 0 -2.8399864235 1.6276115528 1.4336973803 0 2.3681498936 1.4974180453 -0.2736004641 0 2.9210751821 -1.1513475099 0.4157656633 0 3.6804235252 1.0513321578 -0.2444737962 0 3.9533887459 -0.2742200825 0.1092550353 0 -3.1472403252 -0.1756556031 0.3582245257 0 0.7816800532 -2.5427461891 0.8843898969 0 -4.046366314 1.559975355 -1.1021782685 0 -2.4494186481 2.3040861955 -1.2907201425 0 -2.7601355702 0.6816771132 -1.9429041422 0 -3.9175096841 1.8001585097 1.5027834111 0 -2.3404484465 2.5921342444 1.3498402292 0 -2.5135080575 1.1354588851 2.3530474485 0 2.1368594989 2.5216897141 -0.5375800156 0 3.1252519891 -2.1830041246 0.679831226 0 4.4897078039 1.7270378768 -0.4933671988 0 4.9771471184 -0.6298433239 0.1354385871 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.895,-1.3794,-.0826;-.7496,-1.6012,-1.5202;-1.9015,-2.1541,.6297;-.2957,2.3788,-.0159;-1.1323,.2775,.2139;.5473,-1.5625,.7368;-2.5703,.7389,.2208;-.0695,1.1804,.059;1.3104,.6337,.0447;1.6016,-.6983,.3818;-2.9709,1.3632,-1.115;-2.84,1.6276,1.4337;2.3681,1.4974,-.2736;2.9211,-1.1513,.4158;3.6804,1.0513,-.2445;3.9534,-.2742,.1093;-3.1472,-.1757,.3582;.7817,-2.5427,.8844;-4.0464,1.56,-1.1022;-2.4494,2.3041,-1.2907;-2.7601,.6817,-1.9429;-3.9175,1.8002,1.5028;-2.3404,2.5921,1.3498;-2.5135,1.1355,2.353;2.1369,2.5217,-.5376;3.1253,-2.183,.6798;4.4897,1.727,-.4934;4.9771,-.6298,.1354; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bentazon CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 448 A 432 A 432 686 448 63 63 1325.0105169866 28 28 28 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 -0.0314441199 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.461825 0.000000 1.456212 2.500868 0.000000 3.806233 4.278919 4.852029 0.000000 1.699870 2.585180 2.584028 2.273322 0.000000 1.668948 2.603408 2.521579 4.100128 2.545624 0.000000 2.717667 3.438304 2.997274 2.814062 1.510218 3.909247 0.000000 2.693321 3.270111 3.847166 1.221861 1.403116 2.891945 2.544628 0.000000 2.988799 3.418727 4.293121 2.372463 2.474363 2.425879 3.886148 1.484323 0.000000 2.629185 3.156116 3.801651 3.636826 2.907672 1.408663 4.415438 2.535002 1.404565 0.000000 3.591207 3.726372 4.069217 3.065253 2.514977 4.936265 1.527937 3.135232 4.495174 5.234284 0.000000 3.888976 4.849766 3.978482 3.023069 2.495360 4.704923 1.527622 3.124984 4.488116 5.122892 2.565696 0.000000 4.354398 4.569028 5.690305 2.817683 3.738841 3.701297 5.020753 2.480559 1.402148 2.416303 5.406569 5.482381 0.000000 3.855254 4.174250 4.930403 4.795393 4.302575 2.430407 5.810860 3.808890 2.432760 1.395500 6.586437 6.476776 2.792295 0.000000 5.183561 5.318722 6.495930 4.198091 4.896033 4.196608 6.275786 3.764375 2.423803 2.788392 6.715256 6.757522 1.386327 2.421637 0.000000 4.976475 5.151153 6.171298 5.010875 5.116590 3.695252 6.602817 4.278066 2.795300 2.405230 7.219779 7.177817 2.407958 1.388875 1.398829 0.000000 2.591486 3.362903 2.353630 3.846599 2.070316 3.964400 1.090029 3.376533 4.541403 4.777565 2.137656 2.121985 5.798095 6.146522 6.963170 7.105676 0.000000 2.258281 3.002228 2.723170 5.117877 3.473710 1.018606 4.737636 3.907352 3.327861 2.080068 5.773699 5.550684 4.492300 2.594727 4.753362 3.975774 4.616967 0.000000 4.428356 4.586529 4.625329 3.989719 3.445097 5.850969 2.145529 4.160295 5.555958 6.261120 1.093429 2.809020 6.468112 7.628936 7.790870 8.296260 2.440004 6.639940 0.000000 4.176559 4.265353 4.884997 2.503837 2.847069 5.295470 2.179259 2.957798 4.325506 5.312494 1.089965 2.834186 4.989410 6.610168 6.343421 7.042978 3.058610 6.217949 1.771861 0.000000 3.344744 3.071217 3.923865 3.559054 2.732246 4.812137 2.172787 3.390567 4.530173 5.131612 1.092867 3.507507 5.454477 6.418680 6.670990 7.084949 2.485973 5.561920 1.769920 1.775979 0.000000 4.664594 5.544640 4.523542 3.969717 3.425936 5.641708 2.141197 4.156439 5.551402 6.161123 2.817757 1.093436 6.538861 7.527233 7.832129 8.258088 2.409807 6.428500 2.619183 3.195762 3.803062 0.000000 4.462530 5.324643 4.820561 2.468146 2.847351 5.096668 2.182203 2.969281 4.343703 5.225310 2.825421 1.089438 5.099496 6.524552 6.416136 7.026196 3.048750 6.027547 3.160364 2.658459 3.829902 1.771367 0.000000 3.856994 5.059890 3.763725 3.475112 2.686941 4.388598 2.169537 3.352306 4.494754 4.917571 3.505463 1.092706 5.555257 6.206226 6.717067 6.988745 2.469809 5.152127 3.803742 3.827119 4.326886 1.770874 1.777154 0.000000 4.961623 5.127926 6.287601 2.491978 4.035893 4.564153 5.090260 2.650086 2.141591 3.391218 5.269182 5.427182 1.082734 3.874928 2.151849 3.396364 5.999987 5.432037 6.282989 4.652797 5.416747 6.429547 4.859383 5.648299 0.000000 4.170099 4.493693 5.027131 5.744288 4.939421 2.652172 6.417738 4.680179 3.410411 2.148164 7.277338 7.118509 3.876563 1.084313 3.409323 2.157504 6.593712 2.379829 8.283572 7.422534 7.051449 8.132855 7.288672 6.753330 4.959149 0.000000 6.230082 6.291444 7.561239 4.853137 5.848782 5.279867 7.164496 4.624947 3.404786 3.871643 7.495257 7.579438 2.145234 3.401799 1.083267 2.157736 7.916339 5.820545 8.559388 7.008583 7.466871 8.641254 7.127190 7.582683 2.483812 4.304249 0.000000 5.923828 6.039921 7.062856 6.072700 6.176948 4.566723 7.671017 5.362013 3.879377 3.385232 8.288950 8.239488 3.391080 2.139622 2.156890 1.084082 8.140122 4.671410 9.367539 8.111458 8.118198 9.321452 8.087219 8.008995 4.295620 2.477537 2.487546 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7551,1.4606,.1626;-.5821,1.6454,1.6023;-1.703,2.3239,-.5278;-.4527,-2.3312,.0278;-1.1237,-.1673,-.1596;.6911,1.5445,-.6663;-2.5934,-.5145,-.1616;-.1338,-1.1531,-.029;1.2848,-.7164,-.0177;1.6769,.5945,-.335;-3.0318,-1.1287,1.167;-2.9409,-1.3582,-1.3868;2.2739,-1.6656,.2769;3.0276,.9434,-.3729;3.6168,-1.3231,.2438;3.9902,-.017,-.0901;-3.0979,.4446,-.2787;1.0004,2.5058,-.7995;-4.1195,-1.2404,1.1603;-2.5844,-2.1104,1.3224;-2.7622,-.4802,2.0043;-4.0291,-1.4447,-1.4493;-2.5179,-2.3602,-1.3234;-2.5837,-.8773,-2.3006;1.965,-2.673,.5257;3.31,1.9603,-.6214;4.3725,-2.0643,.4743;5.0385,.2578,-.1193; 0.8398213 0.4163708 0.3189092 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= 432 RedAO= T EigKep= 1.41D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.83D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.87980321429 -1121.87980321433 -0.000000000042 -1121.87980321 2 1.118378763889e+03 -5.284263258040e+03 1.719022642573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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 4.2304 293.08 0.0748 0.000 62 65 0.14636 63 64 0.68451 -1121.72433720 2 Singlet-A 4.6713 265.42 0.0037 0.000 60 64 0.44805 61 64 0.48985 62 64 0.19358 3 Singlet-A 5.0230 246.83 0.1731 0.000 61 64 -0.24260 62 64 0.59331 63 65 -0.26893 4 Singlet-A 5.3724 230.78 0.0414 0.000 60 64 0.53115 61 64 -0.42823 62 64 -0.13037 5 Singlet-A 5.6667 218.79 0.6561 0.000 62 64 0.26880 63 65 0.61487 6 Singlet-A 5.9078 209.86 0.0185 0.000 59 64 -0.12962 62 65 0.26915 63 66 0.61101 63 68 -0.14046 7 Singlet-A 6.0552 204.76 0.0582 0.000 59 64 -0.34800 62 65 0.44488 63 65 0.10778 63 66 -0.31272 63 67 -0.18322 63 69 -0.10248 8 Singlet-A 6.2701 197.74 0.0279 0.000 59 64 0.17660 60 65 0.20697 61 65 0.63276 62 65 0.12734 9 Singlet-A 6.3121 196.42 0.0720 0.000 59 64 0.51022 61 65 -0.18952 62 65 0.15479 63 67 -0.38123 10 Singlet-A 6.4347 192.68 0.0245 0.000 59 64 0.15436 60 65 0.33814 61 65 -0.17781 62 65 0.16607 63 67 0.46698 63 68 -0.20618 63 69 -0.13453 PT7517.700S Tue Apr 4 15:53:44 2023 -89.11829 -19.15555 -19.15160 -19.12095 -14.38533 -14.38331 -10.31222 -10.25243 -10.22961 -10.20754 -10.19540 -10.19493 -10.19314 -10.18496 -10.15940 -10.15862 -8.17760 -6.14032 -6.14011 -6.13928 -1.16842 -1.07423 -1.04667 -0.98970 -0.95276 -0.87490 -0.80523 -0.77952 -0.77005 -0.69903 -0.69245 -0.67980 -0.64276 -0.61661 -0.59461 -0.55695 -0.55156 -0.53013 -0.50826 -0.49251 -0.48477 -0.46732 -0.46297 -0.45658 -0.44997 -0.44466 -0.42500 -0.41134 -0.40408 -0.39586 -0.38333 -0.38242 -0.37338 -0.37159 -0.36557 -0.35814 -0.35525 -0.34371 -0.32932 -0.29454 -0.28820 -0.27774 -0.25252 -0.07133 -0.02926 -0.00543 0.01118 0.01277 0.01775 0.02330 0.03244 0.03402 0.03677 0.04225 0.04686 0.05240 0.05795 0.05920 0.06229 0.06456 0.07229 0.07863 0.08120 0.08481 0.08773 0.09310 0.09887 0.10606 0.11576 0.11765 0.11938 0.12331 0.12359 0.13159 0.13760 0.14060 0.15001 0.15213 0.15300 0.15643 0.15871 0.16313 0.17132 0.17371 0.17888 0.18286 0.19006 0.19418 0.19801 0.19973 0.20180 0.20358 0.20901 0.21129 0.21710 0.22176 0.22341 0.22697 0.23382 0.23733 0.24012 0.24764 0.24964 0.25247 0.25638 0.26426 0.26745 0.27042 0.27282 0.27543 0.28006 0.28523 0.28793 0.29555 0.30061 0.30184 0.30770 0.31293 0.31432 0.32383 0.32583 0.32763 0.33725 0.34172 0.34861 0.35931 0.36064 0.36207 0.37865 0.38458 0.38853 0.39732 0.40290 0.42309 0.42729 0.43326 0.44082 0.45104 0.45904 0.47907 0.48444 0.49150 0.51675 0.51914 0.52753 0.53296 0.53848 0.54469 0.55253 0.55583 0.56452 0.57532 0.58850 0.59230 0.60496 0.61852 0.62449 0.63218 0.64561 0.64994 0.65902 0.66612 0.66873 0.67324 0.68299 0.69426 0.69859 0.70414 0.71093 0.72732 0.73072 0.73693 0.74397 0.74691 0.76173 0.76664 0.77596 0.78937 0.80358 0.82268 0.83536 0.84072 0.85411 0.85450 0.86081 0.87397 0.87829 0.88084 0.90353 0.91315 0.91752 0.93882 0.94359 0.96107 0.98699 0.99149 0.99320 1.00497 1.02438 1.02668 1.03079 1.04393 1.06657 1.07800 1.08166 1.09875 1.10510 1.11719 1.12537 1.13969 1.15364 1.16808 1.17749 1.18955 1.19156 1.21002 1.22182 1.24121 1.25044 1.26169 1.28140 1.30139 1.30970 1.33345 1.35637 1.37580 1.42999 1.44221 1.45607 1.46786 1.47736 1.49178 1.49547 1.50802 1.51424 1.53402 1.54479 1.55510 1.55735 1.56060 1.56528 1.57439 1.59869 1.61095 1.61910 1.62453 1.63486 1.64687 1.65789 1.67501 1.68631 1.69006 1.71738 1.73753 1.74452 1.75547 1.75784 1.76275 1.77674 1.77953 1.80139 1.81489 1.84364 1.84696 1.87193 1.88350 1.90064 1.90722 1.91964 1.93031 1.93835 1.93953 1.95734 1.96832 1.99550 1.99952 2.01687 2.03129 2.05036 2.05353 2.06969 2.07772 2.10502 2.12555 2.17884 2.21187 2.21831 2.23454 2.24730 2.27738 2.29632 2.31853 2.34847 2.37126 2.38928 2.40199 2.42367 2.42894 2.45984 2.47706 2.49150 2.51104 2.52963 2.53305 2.54262 2.56125 2.58067 2.58746 2.60814 2.61378 2.64045 2.65571 2.67134 2.69637 2.69963 2.71300 2.72099 2.73284 2.74192 2.75864 2.76050 2.76875 2.77640 2.79471 2.80071 2.81258 2.81882 2.83028 2.83556 2.84480 2.85177 2.85779 2.88346 2.88951 2.90932 2.91945 2.93075 2.93964 2.95599 2.96419 2.97126 2.98502 2.99881 3.05665 3.07526 3.13269 3.14759 3.18627 3.21135 3.22896 3.32380 3.34119 3.34502 3.37968 3.43417 3.45463 3.46709 3.53080 3.55065 3.59006 3.60154 3.62244 3.65951 3.78226 3.79812 3.84994 3.85159 3.86189 3.91454 3.92615 3.94778 4.02762 4.07636 4.09132 4.16261 4.30564 4.31344 4.34786 4.44396 4.83155 4.87253 4.93472 5.01176 5.04627 5.07158 5.08172 5.09565 5.16171 5.26861 5.29576 5.78397 8.13114 17.34267 17.39705 17.48739 23.58696 23.81334 23.86287 23.92278 23.94606 23.97824 24.00853 24.03574 24.08696 24.17908 35.49178 35.55376 49.85623 49.89852 50.03355 189.23261 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.790330 -0.162715 -0.318920 -0.328409 -0.058105 -0.437409 -0.375432 -0.222937 1.848060 -1.074183 -0.390583 -0.361085 -0.621203 -0.176418 -0.152525 -0.252037 0.208666 0.406264 0.163102 0.175859 0.160090 0.164837 0.177095 0.161688 0.173058 0.161455 0.167635 0.173822 -0.00000 4.2625 0.8323 -2.0319 4.7948 -78.5204 -107.4305 -108.7789 9.4827 -0.7496 -5.6965 19.7229 -9.1873 -10.5356 9.4827 -0.7496 -5.6965 31.5290 31.7425 -6.6469 41.1453 -11.7806 1.1357 -10.8006 -5.3121 -5.7532 -12.3167 -2623.0980 -1327.3482 -443.1613 28.2407 4.2285 37.5056 -31.0925 4.8678 -11.7356 -700.2584 -620.1500 -305.5112 -19.4149 -8.3334 10.7692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-04-04T00:00:00.000 0 Electronic spectrum bentazon CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.8798032 RMSD=1.983e-09 PG=C01 [X(C10H12N2O3S1)] 0 -0.8950222142 -1.3793879075 -0.0826153014 0 -0.7496340658 -1.6012075024 -1.5201796291 0 -1.9015452001 -2.1540753468 0.6296523361 0 -0.2957082845 2.3787743725 -0.0159051466 0 -1.1322901177 0.2775135635 0.2139309644 0 0.5473161015 -1.5625104296 0.736844153 0 -2.5702870924 0.738896918 0.2208169258 0 -0.069479367 1.1803777421 0.0589978553 0 1.3104428198 0.6337279157 0.0446984994 0 1.6015885589 -0.6983311739 0.3818287695 0 -2.9708623287 1.3632165281 -1.114981463 0 -2.8399864235 1.6276115528 1.4336973803 0 2.3681498936 1.4974180453 -0.2736004641 0 2.9210751821 -1.1513475099 0.4157656633 0 3.6804235252 1.0513321578 -0.2444737962 0 3.9533887459 -0.2742200825 0.1092550353 0 -3.1472403252 -0.1756556031 0.3582245257 0 0.7816800532 -2.5427461891 0.8843898969 0 -4.046366314 1.559975355 -1.1021782685 0 -2.4494186481 2.3040861955 -1.2907201425 0 -2.7601355702 0.6816771132 -1.9429041422 0 -3.9175096841 1.8001585097 1.5027834111 0 -2.3404484465 2.5921342444 1.3498402292 0 -2.5135080575 1.1354588851 2.3530474485 0 2.1368594989 2.5216897141 -0.5375800156 0 3.1252519891 -2.1830041246 0.679831226 0 4.4897078039 1.7270378768 -0.4933671988 0 4.9771471184 -0.6298433239 0.1354385871 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.895,-1.3794,-.0826;-.7496,-1.6012,-1.5202;-1.9015,-2.1541,.6297;-.2957,2.3788,-.0159;-1.1323,.2775,.2139;.5473,-1.5625,.7368;-2.5703,.7389,.2208;-.0695,1.1804,.059;1.3104,.6337,.0447;1.6016,-.6983,.3818;-2.9709,1.3632,-1.115;-2.84,1.6276,1.4337;2.3681,1.4974,-.2736;2.9211,-1.1513,.4158;3.6804,1.0513,-.2445;3.9534,-.2742,.1093;-3.1472,-.1757,.3582;.7817,-2.5427,.8844;-4.0464,1.56,-1.1022;-2.4494,2.3041,-1.2907;-2.7601,.6817,-1.9429;-3.9175,1.8002,1.5028;-2.3404,2.5921,1.3498;-2.5135,1.1355,2.353;2.1369,2.5217,-.5376;3.1253,-2.183,.6798;4.4897,1.727,-.4934;4.9771,-.6298,.1354; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bentazon CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 836 A 740 A 740 1074 836 63 63 1325.0105169866 28 28 28 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 -0.0314441199 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.461825 0.000000 1.456212 2.500868 0.000000 3.806233 4.278919 4.852029 0.000000 1.699870 2.585180 2.584028 2.273322 0.000000 1.668948 2.603408 2.521579 4.100128 2.545624 0.000000 2.717667 3.438304 2.997274 2.814062 1.510218 3.909247 0.000000 2.693321 3.270111 3.847166 1.221861 1.403116 2.891945 2.544628 0.000000 2.988799 3.418727 4.293121 2.372463 2.474363 2.425879 3.886148 1.484323 0.000000 2.629185 3.156116 3.801651 3.636826 2.907672 1.408663 4.415438 2.535002 1.404565 0.000000 3.591207 3.726372 4.069217 3.065253 2.514977 4.936265 1.527937 3.135232 4.495174 5.234284 0.000000 3.888976 4.849766 3.978482 3.023069 2.495360 4.704923 1.527622 3.124984 4.488116 5.122892 2.565696 0.000000 4.354398 4.569028 5.690305 2.817683 3.738841 3.701297 5.020753 2.480559 1.402148 2.416303 5.406569 5.482381 0.000000 3.855254 4.174250 4.930403 4.795393 4.302575 2.430407 5.810860 3.808890 2.432760 1.395500 6.586437 6.476776 2.792295 0.000000 5.183561 5.318722 6.495930 4.198091 4.896033 4.196608 6.275786 3.764375 2.423803 2.788392 6.715256 6.757522 1.386327 2.421637 0.000000 4.976475 5.151153 6.171298 5.010875 5.116590 3.695252 6.602817 4.278066 2.795300 2.405230 7.219779 7.177817 2.407958 1.388875 1.398829 0.000000 2.591486 3.362903 2.353630 3.846599 2.070316 3.964400 1.090029 3.376533 4.541403 4.777565 2.137656 2.121985 5.798095 6.146522 6.963170 7.105676 0.000000 2.258281 3.002228 2.723170 5.117877 3.473710 1.018606 4.737636 3.907352 3.327861 2.080068 5.773699 5.550684 4.492300 2.594727 4.753362 3.975774 4.616967 0.000000 4.428356 4.586529 4.625329 3.989719 3.445097 5.850969 2.145529 4.160295 5.555958 6.261120 1.093429 2.809020 6.468112 7.628936 7.790870 8.296260 2.440004 6.639940 0.000000 4.176559 4.265353 4.884997 2.503837 2.847069 5.295470 2.179259 2.957798 4.325506 5.312494 1.089965 2.834186 4.989410 6.610168 6.343421 7.042978 3.058610 6.217949 1.771861 0.000000 3.344744 3.071217 3.923865 3.559054 2.732246 4.812137 2.172787 3.390567 4.530173 5.131612 1.092867 3.507507 5.454477 6.418680 6.670990 7.084949 2.485973 5.561920 1.769920 1.775979 0.000000 4.664594 5.544640 4.523542 3.969717 3.425936 5.641708 2.141197 4.156439 5.551402 6.161123 2.817757 1.093436 6.538861 7.527233 7.832129 8.258088 2.409807 6.428500 2.619183 3.195762 3.803062 0.000000 4.462530 5.324643 4.820561 2.468146 2.847351 5.096668 2.182203 2.969281 4.343703 5.225310 2.825421 1.089438 5.099496 6.524552 6.416136 7.026196 3.048750 6.027547 3.160364 2.658459 3.829902 1.771367 0.000000 3.856994 5.059890 3.763725 3.475112 2.686941 4.388598 2.169537 3.352306 4.494754 4.917571 3.505463 1.092706 5.555257 6.206226 6.717067 6.988745 2.469809 5.152127 3.803742 3.827119 4.326886 1.770874 1.777154 0.000000 4.961623 5.127926 6.287601 2.491978 4.035893 4.564153 5.090260 2.650086 2.141591 3.391218 5.269182 5.427182 1.082734 3.874928 2.151849 3.396364 5.999987 5.432037 6.282989 4.652797 5.416747 6.429547 4.859383 5.648299 0.000000 4.170099 4.493693 5.027131 5.744288 4.939421 2.652172 6.417738 4.680179 3.410411 2.148164 7.277338 7.118509 3.876563 1.084313 3.409323 2.157504 6.593712 2.379829 8.283572 7.422534 7.051449 8.132855 7.288672 6.753330 4.959149 0.000000 6.230082 6.291444 7.561239 4.853137 5.848782 5.279867 7.164496 4.624947 3.404786 3.871643 7.495257 7.579438 2.145234 3.401799 1.083267 2.157736 7.916339 5.820545 8.559388 7.008583 7.466871 8.641254 7.127190 7.582683 2.483812 4.304249 0.000000 5.923828 6.039921 7.062856 6.072700 6.176948 4.566723 7.671017 5.362013 3.879377 3.385232 8.288950 8.239488 3.391080 2.139622 2.156890 1.084082 8.140122 4.671410 9.367539 8.111458 8.118198 9.321452 8.087219 8.008995 4.295620 2.477537 2.487546 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7551,1.4606,.1626;-.5821,1.6454,1.6023;-1.703,2.3239,-.5278;-.4527,-2.3312,.0278;-1.1237,-.1673,-.1596;.6911,1.5445,-.6663;-2.5934,-.5145,-.1616;-.1338,-1.1531,-.029;1.2848,-.7164,-.0177;1.6769,.5945,-.335;-3.0318,-1.1287,1.167;-2.9409,-1.3582,-1.3868;2.2739,-1.6656,.2769;3.0276,.9434,-.3729;3.6168,-1.3231,.2438;3.9902,-.017,-.0901;-3.0979,.4446,-.2787;1.0004,2.5058,-.7995;-4.1195,-1.2404,1.1603;-2.5844,-2.1104,1.3224;-2.7622,-.4802,2.0043;-4.0291,-1.4447,-1.4493;-2.5179,-2.3602,-1.3234;-2.5837,-.8773,-2.3006;1.965,-2.673,.5257;3.31,1.9603,-.6214;4.3725,-2.0643,.4743;5.0385,.2578,-.1193; 0.8398213 0.4163708 0.3189092 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= 740 RedAO= T EigKep= 1.21D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 9.76D-07 NBFU= 737 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= 832 832 832 832 832 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88333366776 -1121.98121296199 -0.097879294233 -1121.97733709636 0.003875865626 -1121.98396006324 -0.006622966877 -1121.98413113664 -0.000171073404 -1121.98414830553 -0.000017168890 -1121.98415139756 -0.000003092030 -1121.98415160912 -0.000000211558 -1121.98415163422 -0.000000025099 -1121.98415163583 -0.000000001607 -1121.98415163600 -0.000000000171 -1121.98415163591 0.000000000088 -1121.98415164 12 1.117995795134e+03 -5.284694028158e+03 1.719732033023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323208675 LenY= 11322508943 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. PT6878S Tue Apr 4 16:08:05 2023 -89.09602 -19.15259 -19.14838 -19.11869 -14.38230 -14.37982 -10.30794 -10.24972 -10.22714 -10.20514 -10.19356 -10.19291 -10.19103 -10.18306 -10.15776 -10.15700 -8.14896 -6.11295 -6.11206 -6.11049 -1.15258 -1.06913 -1.03481 -0.98282 -0.94707 -0.87160 -0.80247 -0.77598 -0.76686 -0.69351 -0.69002 -0.67587 -0.63940 -0.61395 -0.58857 -0.55307 -0.54683 -0.52519 -0.50290 -0.48957 -0.48191 -0.46486 -0.46054 -0.45461 -0.44777 -0.44258 -0.42362 -0.41013 -0.40219 -0.39387 -0.38262 -0.38081 -0.37213 -0.37004 -0.36463 -0.35672 -0.35451 -0.34252 -0.32854 -0.29298 -0.28676 -0.27682 -0.25155 -0.07013 -0.02883 -0.00399 0.01076 0.01327 0.01740 0.02230 0.03143 0.03294 0.03687 0.04423 0.04679 0.05313 0.05745 0.06084 0.06119 0.06495 0.07128 0.07808 0.08049 0.08349 0.08672 0.09103 0.09920 0.10504 0.11377 0.11514 0.11764 0.12200 0.12293 0.12970 0.13519 0.13959 0.14719 0.14889 0.15042 0.15333 0.15618 0.16086 0.16658 0.17011 0.17539 0.17837 0.18730 0.18975 0.19316 0.19564 0.19756 0.20064 0.20272 0.20719 0.21276 0.21528 0.21768 0.22403 0.23074 0.23233 0.23413 0.23870 0.24390 0.24757 0.25188 0.25582 0.26158 0.26216 0.26623 0.26902 0.27564 0.28135 0.28425 0.28871 0.28931 0.29571 0.30299 0.30437 0.30840 0.31299 0.31519 0.31692 0.32356 0.32955 0.33479 0.33836 0.34341 0.34637 0.34871 0.35719 0.36114 0.36866 0.37530 0.37787 0.38539 0.38780 0.39270 0.40135 0.40523 0.40991 0.41265 0.42728 0.43496 0.43922 0.44113 0.44819 0.45569 0.46068 0.46321 0.46633 0.46998 0.47479 0.48294 0.48530 0.48816 0.49499 0.51068 0.51936 0.52309 0.53984 0.54404 0.54713 0.55112 0.55238 0.55706 0.56225 0.56921 0.57373 0.57752 0.58026 0.58693 0.59206 0.59692 0.60231 0.60527 0.61334 0.62031 0.62487 0.63033 0.63581 0.64138 0.64362 0.65262 0.65561 0.66390 0.66828 0.67656 0.68072 0.68501 0.69456 0.69607 0.70406 0.71170 0.71614 0.71902 0.72809 0.73550 0.74331 0.74832 0.75580 0.76520 0.76750 0.77253 0.77990 0.79121 0.79660 0.80290 0.80607 0.81825 0.82561 0.82924 0.83958 0.84307 0.85839 0.86413 0.87194 0.88045 0.88391 0.88808 0.90744 0.91389 0.91877 0.93172 0.94383 0.95388 0.95980 0.96304 0.96589 0.97492 0.98463 1.00003 1.00264 1.00968 1.02022 1.02770 1.03175 1.03838 1.05095 1.05775 1.07116 1.07232 1.07813 1.08816 1.09441 1.10032 1.10658 1.11113 1.11699 1.12374 1.12537 1.13949 1.14667 1.15118 1.15324 1.15939 1.16414 1.17168 1.17864 1.18089 1.18131 1.19047 1.19191 1.20621 1.20721 1.21383 1.22195 1.23289 1.23826 1.23941 1.24842 1.25230 1.25556 1.26395 1.26695 1.27277 1.28293 1.29026 1.29583 1.31011 1.31478 1.32167 1.32552 1.33196 1.34382 1.34541 1.35296 1.36213 1.36749 1.37889 1.38334 1.39006 1.39079 1.39982 1.40774 1.40907 1.41928 1.42422 1.42910 1.43539 1.44848 1.45104 1.46150 1.46680 1.46942 1.47738 1.48246 1.48701 1.50440 1.50737 1.51386 1.53236 1.53874 1.55196 1.55461 1.55922 1.57578 1.58255 1.59950 1.60795 1.61127 1.62717 1.62908 1.64185 1.65016 1.65541 1.67615 1.68852 1.69725 1.72686 1.73173 1.74193 1.76335 1.77255 1.79386 1.80356 1.81798 1.83936 1.85374 1.87152 1.88444 1.90112 1.90872 1.92966 1.94007 1.94220 1.95768 1.96371 1.97717 1.98890 1.99395 2.00918 2.01860 2.02449 2.03607 2.04332 2.06069 2.06661 2.07445 2.08504 2.09932 2.10311 2.11091 2.11254 2.14223 2.14713 2.17157 2.17915 2.18192 2.21118 2.21758 2.24312 2.24701 2.25097 2.29628 2.31796 2.32391 2.32646 2.35202 2.37532 2.38068 2.39155 2.39916 2.41635 2.43835 2.45572 2.46968 2.48263 2.50458 2.52095 2.52616 2.55649 2.57741 2.60776 2.62465 2.63984 2.66252 2.69342 2.71496 2.71598 2.73552 2.75588 2.76642 2.77239 2.77665 2.80224 2.81824 2.82350 2.83459 2.83901 2.84267 2.85699 2.86997 2.87567 2.88405 2.89992 2.90275 2.90688 2.92030 2.92951 2.94220 2.96608 2.97111 2.97631 2.98595 2.98945 3.01307 3.03424 3.04065 3.06457 3.06832 3.08672 3.10295 3.10788 3.11449 3.14202 3.15259 3.16601 3.17436 3.18162 3.19556 3.21913 3.22397 3.23424 3.24735 3.25926 3.26568 3.27839 3.29073 3.29507 3.30269 3.32427 3.33533 3.35827 3.36705 3.37662 3.39000 3.39962 3.40489 3.42299 3.43962 3.44847 3.46061 3.47586 3.48221 3.49641 3.49784 3.51312 3.51984 3.54749 3.55915 3.56481 3.56690 3.57760 3.58812 3.60273 3.61772 3.63517 3.65717 3.66302 3.66886 3.67416 3.68548 3.69431 3.69927 3.70488 3.71628 3.72505 3.73802 3.74217 3.75923 3.77353 3.78551 3.79525 3.80389 3.82260 3.83942 3.86879 3.88661 3.91085 3.92253 3.94237 3.95213 3.96252 4.00853 4.01294 4.03545 4.04389 4.06006 4.07942 4.10729 4.11944 4.13561 4.16923 4.17304 4.19961 4.21399 4.22660 4.24828 4.26229 4.26849 4.27555 4.29316 4.29658 4.30491 4.33621 4.34763 4.35067 4.35138 4.35725 4.36234 4.37460 4.38005 4.39179 4.40969 4.43216 4.43708 4.45054 4.49727 4.50416 4.51336 4.53030 4.54029 4.56011 4.56530 4.57870 4.58696 4.59914 4.61285 4.62056 4.63329 4.64799 4.68494 4.69362 4.70258 4.74587 4.75742 4.78004 4.78667 4.80418 4.81629 4.83672 4.84899 4.87158 4.90692 4.94064 4.94249 4.97132 4.98211 5.00684 5.02982 5.03142 5.05496 5.06962 5.07528 5.12021 5.14525 5.14977 5.17141 5.18129 5.22203 5.25911 5.27041 5.29218 5.32235 5.35762 5.38204 5.39726 5.43207 5.44939 5.49408 5.51060 5.52640 5.54171 5.58311 5.58823 5.63533 5.68536 5.70911 5.74866 5.76126 5.79048 5.81166 5.81776 5.83170 5.84054 5.84597 5.87269 5.91438 5.94319 5.96353 5.99052 6.04335 6.13137 6.16683 6.24469 6.29908 6.33671 6.50098 6.57630 6.67801 6.82463 6.88398 7.07618 7.10647 7.12832 7.16170 7.16905 7.19038 7.25862 7.27780 7.29435 7.30696 7.32359 7.33424 7.36068 7.36961 7.37654 7.42284 7.44004 7.48056 7.49652 7.50741 7.52393 7.58556 7.59526 7.64278 7.68661 7.69053 7.71309 7.76813 7.84965 7.89574 7.94374 7.95222 7.96439 7.97369 8.00435 8.02029 8.04575 8.10303 8.13436 8.16047 8.27919 8.29787 8.36735 8.37777 8.41278 8.48394 8.49662 8.51539 8.74636 9.12314 9.38134 10.32467 10.43127 10.45751 10.55320 10.63106 10.69945 10.97201 11.08867 11.15498 11.21844 14.31946 14.33660 14.35860 14.36829 14.43269 14.43728 14.45850 14.48262 14.48611 14.51105 14.65303 14.67627 14.76108 14.85047 15.09275 17.85894 18.00096 18.11324 24.07828 24.28111 24.40434 24.51487 24.94147 24.99090 25.12149 25.36689 25.41557 25.78469 35.93223 35.99152 50.04676 50.18004 50.47052 190.23959 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.203162 -0.725262 -0.535190 -0.826907 -0.474996 -0.951368 -0.136331 0.756902 0.603849 0.495580 -0.299950 -0.361585 -0.288831 -0.140074 -0.350806 -0.096203 0.172981 0.293143 0.162674 0.188219 0.152765 0.164142 0.190808 0.153986 0.174850 0.157596 0.158433 0.158411 -0.00000 4.1366 0.9358 -2.0410 4.7067 -78.5524 -106.9611 -107.7325 9.1174 -0.6621 -5.6395 19.1962 -9.2124 -9.9838 9.1174 -0.6621 -5.6395 29.1331 33.7397 -6.0193 39.3117 -10.0349 0.8117 -10.8592 -4.0757 -5.8427 -11.6837 -2632.9545 -1320.9492 -439.7187 24.2772 4.7481 33.5642 -30.9147 4.3278 -10.6776 -698.7892 -618.3763 -303.1068 -19.5580 -7.5817 9.6479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-04-04T00:00:00.000 0 Single Point bentazon CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.9841516 RMSD=6.952e-09 Dipole=1.6006392,-0.4811137,0.797186 Quadrupole=13.0863524,-5.8014679,-7.2848844,-8.3787515,0.1236098,-4.1725858 PG=C01 [X(C10H12N2O3S1)] 0 -0.8950222142 -1.3793879075 -0.0826153014 0 -0.7496340658 -1.6012075024 -1.5201796291 0 -1.9015452001 -2.1540753468 0.6296523361 0 -0.2957082845 2.3787743725 -0.0159051466 0 -1.1322901177 0.2775135635 0.2139309644 0 0.5473161015 -1.5625104296 0.736844153 0 -2.5702870924 0.738896918 0.2208169258 0 -0.069479367 1.1803777421 0.0589978553 0 1.3104428198 0.6337279157 0.0446984994 0 1.6015885589 -0.6983311739 0.3818287695 0 -2.9708623287 1.3632165281 -1.114981463 0 -2.8399864235 1.6276115528 1.4336973803 0 2.3681498936 1.4974180453 -0.2736004641 0 2.9210751821 -1.1513475099 0.4157656633 0 3.6804235252 1.0513321578 -0.2444737962 0 3.9533887459 -0.2742200825 0.1092550353 0 -3.1472403252 -0.1756556031 0.3582245257 0 0.7816800532 -2.5427461891 0.8843898969 0 -4.046366314 1.559975355 -1.1021782685 0 -2.4494186481 2.3040861955 -1.2907201425 0 -2.7601355702 0.6816771132 -1.9429041422 0 -3.9175096841 1.8001585097 1.5027834111 0 -2.3404484465 2.5921342444 1.3498402292 0 -2.5135080575 1.1354588851 2.3530474485 0 2.1368594989 2.5216897141 -0.5375800156 0 3.1252519891 -2.1830041246 0.679831226 0 4.4897078039 1.7270378768 -0.4933671988 0 4.9771471184 -0.6298433239 0.1354385871